LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.90912 4.90912 4.90912 Created orthogonal box = (0 0 0) to (6.01242 3.47127 164.388) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.01656 6.94255 8.50285 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 2 1 43 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) = 4.337 | 4.337 | 4.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -234.58012 -234.58012 4649.0721 3333.998 3333.998 7279.2202 -234.58012 0 100 -235.3304 -235.3304 149.85464 253.15665 253.15665 -56.749382 -235.3304 0 200 -235.33174 -235.33174 21.588085 13.128652 13.128652 38.506952 -235.33174 0 300 -235.33225 -235.33225 -22.216525 -28.164486 -28.164486 -10.320603 -235.33225 0 400 -235.33696 -235.33696 26.168546 14.097064 14.097064 50.311509 -235.33696 0 500 -235.33761 -235.33761 -21.846657 -27.205278 -27.205278 -11.129413 -235.33761 0 600 -235.33785 -235.33785 -5.9927324 -1.2549957 -1.2549957 -15.468206 -235.33785 0 700 -235.338 -235.338 9.2440757 4.5048359 4.5048359 18.722555 -235.338 0 800 -235.33993 -235.33993 6.768807 3.0826713 3.0826713 14.141078 -235.33993 0 900 -235.34001 -235.34001 -10.358236 -12.865971 -12.865971 -5.3427653 -235.34001 0 1000 -235.34007 -235.34007 -3.9599939 -1.1361912 -1.1361912 -9.6075995 -235.34007 0 1100 -235.34045 -235.34045 -4.0028281 -7.9707278 -7.9707278 3.9329714 -235.34045 0 1200 -235.34051 -235.34051 3.921181 5.8588731 5.8588731 0.045796613 -235.34051 0 1300 -235.34056 -235.34056 -8.2738089 -7.8435026 -7.8435026 -9.1344215 -235.34056 0 1400 -235.34062 -235.34062 -3.885122 -8.2714161 -8.2714161 4.8874662 -235.34062 0 1500 -235.34067 -235.34067 3.8053871 5.7210159 5.7210159 -0.025870546 -235.34067 0 1600 -235.34072 -235.34072 -8.0216608 -7.5767171 -7.5767171 -8.9115482 -235.34072 0 1700 -235.34077 -235.34077 -3.7756294 -8.0315608 -8.0315608 4.7362333 -235.34077 0 1800 -235.34082 -235.34082 3.6729749 5.5451563 5.5451563 -0.071387887 -235.34082 0 1900 -235.34087 -235.34087 -7.8052137 -7.3595776 -7.3595776 -8.696486 -235.34087 0 2000 -235.34091 -235.34091 -3.6553474 -7.7778624 -7.7778624 4.5896828 -235.34091 0 2100 -235.34096 -235.34096 3.5604843 5.3992521 5.3992521 -0.11705121 -235.34096 0 2200 -235.34101 -235.34101 -7.6192918 -7.1792118 -7.1792118 -8.4994519 -235.34101 0 2300 -235.34105 -235.34105 -3.5598881 -7.568756 -7.568756 4.4578476 -235.34105 0 2400 -235.3411 -235.3411 3.4466619 5.2459181 5.2459181 -0.15185042 -235.3411 0 2500 -235.34114 -235.34114 -7.4389937 -7.0056439 -7.0056439 -8.3056932 -235.34114 0 2600 -235.34118 -235.34118 -3.4717952 -7.3747205 -7.3747205 4.3340554 -235.34118 0 2700 -235.34122 -235.34122 3.3406634 5.1008151 5.1008151 -0.17963998 -235.34122 0 2800 -235.34127 -235.34127 -7.2709333 -6.845268 -6.845268 -8.1222638 -235.34127 0 2900 -235.34131 -235.34131 -3.3724644 -7.1683458 -7.1683458 4.2192984 -235.34131 0 3000 -235.34135 -235.34135 3.247159 4.9790349 4.9790349 -0.21659292 -235.34135 0 3100 -235.34139 -235.34139 -7.099566 -6.672028 -6.672028 -7.9546421 -235.34139 0 3200 -235.34142 -235.34142 -3.2892062 -6.9863818 -6.9863818 4.1051449 -235.34142 0 3300 -235.34146 -235.34146 3.1534434 4.8519044 4.8519044 -0.2434787 -235.34146 0 3400 -235.3415 -235.3415 -6.9447488 -6.5229358 -6.5229358 -7.7883749 -235.3415 0 3500 -235.34154 -235.34154 -3.2113384 -6.8181009 -6.8181009 4.0021865 -235.34154 0 3600 -235.34157 -235.34157 3.064948 4.7312845 4.7312845 -0.26772514 -235.34157 0 3700 -235.34161 -235.34161 -6.7976805 -6.3817194 -6.3817194 -7.6296028 -235.34161 0 3800 -235.34164 -235.34164 -3.1378211 -6.6592715 -6.6592715 3.9050797 -235.34164 0 3900 -235.34168 -235.34168 2.9815172 4.6182728 4.6182728 -0.29199415 -235.34168 0 4000 -235.34171 -235.34171 -6.645579 -6.2283432 -6.2283432 -7.4800507 -235.34171 0 4100 -235.34175 -235.34175 -3.047531 -6.4760536 -6.4760536 3.8095144 -235.34175 0 4200 -235.34178 -235.34178 2.9124269 4.5306784 4.5306784 -0.32407611 -235.34178 0 4300 -235.34181 -235.34181 -6.4943756 -6.0758661 -6.0758661 -7.3313944 -235.34181 0 4400 -235.34184 -235.34184 -2.9373372 -6.2641425 -6.2641425 3.7162732 -235.34184 0 4500 -235.34188 -235.34188 2.8593386 4.4621784 4.4621784 -0.34634079 -235.34188 0 4600 -235.34191 -235.34191 -6.3362505 -5.9135953 -5.9135953 -7.181561 -235.34191 0 4700 -235.34194 -235.34194 -2.8307583 -6.0589459 -6.0589459 3.6256167 -235.34194 0 4800 -235.34197 -235.34197 2.8077787 4.3962624 4.3962624 -0.36918868 -235.34197 0 4900 -235.342 -235.342 -6.1871963 -5.7608983 -5.7608983 -7.0397923 -235.342 0 5000 -235.34203 -235.34203 -2.7321795 -5.8677194 -5.8677194 3.5389002 -235.34203 0 5003 -235.34203 -235.34203 -3.0238766 -0.93102726 -0.93102726 -7.2095752 -235.34203 0 Loop time of 3.74267 on 1 procs for 5003 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -234.580123161 -235.342027335 -235.342027521 Force two-norm initial, final = 18.9023 0.0187028 Force max component initial, final = 15.5878 0.0154189 Final line search alpha, max atom move = 0.332027 0.00511948 Iterations, force evaluations = 5003 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2517 | 1.2517 | 1.2517 | 0.0 | 33.44 Neigh | 1.8888 | 1.8888 | 1.8888 | 0.0 | 50.47 Comm | 0.28708 | 0.28708 | 0.28708 | 0.0 | 7.67 Output | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3143 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5779 ave 5779 max 5779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5779 Ave neighs/atom = 49.819 Neighbor list builds = 8394 Dangerous builds = 7595 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 5003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5003 -235.30421 -235.30421 -1415.2074 -1140.6136 -1173.2876 -1931.7211 -235.30421 0 5100 -235.45933 -235.45933 -76.874563 -37.696962 -33.93823 -158.9885 -235.45933 0 5200 -235.47193 -235.47193 -17.367454 -8.5516655 -8.0185558 -35.532141 -235.47193 0 5300 -235.47277 -235.47277 21.049093 16.448246 16.168486 30.530548 -235.47277 0 5400 -235.47321 -235.47321 -26.699077 -33.377144 -33.76177 -12.958316 -235.47321 0 5500 -235.4736 -235.4736 -13.709625 -6.7372664 -6.3240583 -28.067549 -235.4736 0 5600 -235.47395 -235.47395 19.382827 16.654027 16.487531 25.006924 -235.47395 0 5700 -235.47428 -235.47428 -23.297511 -29.140157 -29.472574 -11.279801 -235.47428 0 5800 -235.47458 -235.47458 -11.834215 -5.8490112 -5.498133 -24.155502 -235.47458 0 5900 -235.47486 -235.47486 16.489872 12.43406 12.19391 24.841647 -235.47486 0 6000 -235.47511 -235.47511 -17.820329 -22.593921 -22.862498 -8.0045681 -235.47511 0 6100 -235.47535 -235.47535 -11.211684 -4.6811696 -4.3052883 -24.648594 -235.47535 0 6200 -235.47557 -235.47557 14.711769 11.080514 10.870026 22.184766 -235.47557 0 6300 -235.47577 -235.47577 -16.138478 -20.464739 -20.704305 -7.2463885 -235.47577 0 6400 -235.47597 -235.47597 -10.057894 -4.0252785 -3.6819362 -22.466468 -235.47597 0 6500 -235.47615 -235.47615 13.779095 11.476391 11.342233 18.518661 -235.47615 0 6600 -235.47632 -235.47632 -14.662596 -18.580327 -18.796155 -6.611307 -235.47632 0 6700 -235.47648 -235.47648 -8.5721275 -4.3038171 -4.0613477 -17.351218 -235.47648 0 6800 -235.47663 -235.47663 12.345795 10.214448 10.091226 16.731711 -235.47663 0 6900 -235.47677 -235.47677 -14.92624 -18.748045 -18.957634 -7.073042 -235.47677 0 7000 -235.4769 -235.4769 -8.1539335 -3.8531581 -3.6101467 -16.998496 -235.4769 0 7100 -235.47702 -235.47702 11.292794 9.3039979 9.1898801 15.384505 -235.47702 0 7200 -235.47714 -235.47714 -12.305648 -15.573761 -15.751261 -5.5919208 -235.47714 0 7300 -235.47726 -235.47726 -7.5933408 -3.0699193 -2.8172972 -16.892806 -235.47726 0 7400 -235.47736 -235.47736 10.162289 8.1969039 8.0857959 14.204168 -235.47736 0 7500 -235.47747 -235.47747 -11.582955 -14.692978 -14.860305 -5.195583 -235.47747 0 7600 -235.47756 -235.47756 -7.0959245 -2.985001 -2.7577642 -15.545008 -235.47756 0 7700 -235.47765 -235.47765 9.2850939 6.937732 6.8071216 14.110428 -235.47765 0 7800 -235.47774 -235.47774 -10.770912 -13.663062 -13.817231 -4.8324423 -235.47774 0 7900 -235.47782 -235.47782 -6.4454254 -3.0341519 -2.8473248 -13.4548 -235.47782 0 8000 -235.4779 -235.4779 8.8521221 7.2054832 7.1142671 12.236616 -235.4779 0 8100 -235.47798 -235.47798 -10.854346 -13.653099 -13.800633 -5.1093069 -235.47798 0 8200 -235.47805 -235.47805 -6.0387221 -2.8043937 -2.6291127 -12.68266 -235.47805 0 8300 -235.47812 -235.47812 8.233228 6.6852384 6.6005607 11.413885 -235.47812 0 8400 -235.47819 -235.47819 -10.116584 -12.731444 -12.867751 -4.7505554 -235.47819 0 8500 -235.47825 -235.47825 -5.6573812 -2.6136928 -2.4509683 -11.907482 -235.47825 0 8600 -235.47831 -235.47831 7.6933819 6.2328987 6.1540298 10.693217 -235.47831 0 8700 -235.47837 -235.47837 -9.460522 -11.91183 -12.038145 -4.4315916 -235.47837 0 8800 -235.47843 -235.47843 -5.3170582 -2.442879 -2.2907188 -11.217577 -235.47843 0 8900 -235.47848 -235.47848 7.1942388 5.8141316 5.7403391 10.028246 -235.47848 0 9000 -235.47853 -235.47853 -8.8603446 -11.16345 -11.280984 -4.1365994 -235.47853 0 9100 -235.47858 -235.47858 -5.009133 -2.2857557 -2.1428952 -10.598748 -235.47858 0 9200 -235.47863 -235.47863 6.7507617 5.4405028 5.3710972 9.4406852 -235.47863 0 9300 -235.47867 -235.47867 -7.8263173 -9.9320595 -10.038582 -3.5083108 -235.47867 0 9400 -235.47872 -235.47872 -4.7917715 -2.0086536 -1.8641186 -10.502542 -235.47872 0 9500 -235.47876 -235.47876 6.2423177 4.7455727 4.6674434 9.313937 -235.47876 0 9600 -235.4788 -235.4788 -7.4634164 -9.4712438 -9.5717009 -3.3473044 -235.4788 0 9700 -235.47884 -235.47884 -4.5773263 -1.7520121 -1.6067717 -10.373195 -235.47884 0 9800 -235.47888 -235.47888 5.241211 3.2876646 3.1871628 9.2488056 -235.47888 0 9900 -235.47892 -235.47892 -6.7096716 -8.4498805 -8.5363243 -3.1428101 -235.47892 0 10000 -235.47895 -235.47895 -4.2689563 -1.52928 -1.3891109 -9.8884779 -235.47895 0 10100 -235.47899 -235.47899 5.7173276 4.3574834 4.2874454 8.5070541 -235.47899 0 10200 -235.47902 -235.47902 -6.2903804 -8.0315972 -8.117502 -2.722042 -235.47902 0 10300 -235.4801 -235.4801 2.0063578 1.8457138 1.8313079 2.3420518 -235.4801 0 10400 -235.48034 -235.48034 -8.1121312 -5.120379 -4.9749367 -14.241078 -235.48034 0 10500 -235.48038 -235.48038 2.9542833 1.7747559 1.7144388 5.3736552 -235.48038 0 10600 -235.4804 -235.4804 1.0517813 0.81574169 0.80850611 1.531096 -235.4804 0 10700 -235.48043 -235.48043 -0.26460594 -0.14517837 -0.13701312 -0.51162632 -235.48043 0 10800 -235.48045 -235.48045 -0.051846545 -0.1619576 -0.053616725 0.060034694 -235.48045 0 10900 -235.48045 -235.48045 -0.26648481 -0.45385636 -0.18129341 -0.16430467 -235.48045 0 11000 -235.48045 -235.48045 -1.0138407 -1.7557267 -1.236101 -0.049694363 -235.48045 0 11100 -235.48045 -235.48045 -0.068760663 -0.092958962 -0.063681947 -0.049641081 -235.48045 0 11200 -235.48045 -235.48045 0.16586905 0.39391255 0.034334882 0.069359701 -235.48045 0 11300 -235.48045 -235.48045 -0.060845023 -0.1570056 0.031420014 -0.056949486 -235.48045 0 11400 -235.48045 -235.48045 -0.084007798 -0.30292099 -0.090611139 0.14150873 -235.48045 0 11500 -235.48045 -235.48045 -0.29259842 -0.51984651 0.19476036 -0.55270911 -235.48045 0 11600 -235.48045 -235.48045 -0.030122611 -0.11691026 0.18600627 -0.15946384 -235.48045 0 11700 -235.48045 -235.48045 0.026923443 0.003127414 0.043529751 0.034113164 -235.48045 0 11800 -235.48045 -235.48045 -0.060244225 -0.050269694 -0.094250504 -0.036212476 -235.48045 0 11900 -235.48045 -235.48045 0.01813088 -0.026660043 -0.021928491 0.10298117 -235.48045 0 12000 -235.48045 -235.48045 0.024217757 0.056329046 0.0193408 -0.0030165761 -235.48045 0 12100 -235.48045 -235.48045 0.0044674245 0.0049135565 0.0059743859 0.0025143312 -235.48045 0 12200 -235.48045 -235.48045 -0.0041071458 -0.0040228545 -0.0034774804 -0.0048211023 -235.48045 0 12300 -235.48045 -235.48045 -0.005538481 -0.0050001409 -0.0056599581 -0.005955344 -235.48045 0 12400 -235.48045 -235.48045 0.0098447197 0.013073021 0.0091853781 0.0072757602 -235.48045 0 12500 -235.48045 -235.48045 0.0044072464 0.0035533714 0.0093682866 0.00030008117 -235.48045 0 12600 -235.48045 -235.48045 0.015953157 0.016348029 0.0098436481 0.021667795 -235.48045 0 12700 -235.48045 -235.48045 0.0055260881 0.0056782847 0.0059834329 0.0049165466 -235.48045 0 12800 -235.48045 -235.48045 -0.007804427 0.015945884 -0.024076907 -0.015282258 -235.48045 0 12900 -235.48045 -235.48045 -0.0054628394 -0.0075860241 -0.0020404054 -0.0067620885 -235.48045 0 13000 -235.48045 -235.48045 -0.0048202497 -0.014754944 0.0015666442 -0.0012724493 -235.48045 0 13081 -235.48045 -235.48045 4.9537012e-05 0.00011546441 6.0575647e-05 -2.7429017e-05 -235.48045 0 Loop time of 5.47616 on 1 procs for 8078 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.304207767 -235.480454747 -235.480454747 Force two-norm initial, final = 5.47661 1.53826e-06 Force max component initial, final = 4.14738 2.66421e-07 Final line search alpha, max atom move = 0.5 1.33211e-07 Iterations, force evaluations = 8078 16152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0555 | 2.0555 | 2.0555 | 0.0 | 37.54 Neigh | 2.5122 | 2.5122 | 2.5122 | 0.0 | 45.87 Comm | 0.39899 | 0.39899 | 0.39899 | 0.0 | 7.29 Output | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5081 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5788 ave 5788 max 5788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5788 Ave neighs/atom = 49.8966 Neighbor list builds = 10914 Dangerous builds = 10771 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13081 -235.48045 -235.48045 4.9537005e-05 0.0001154644 6.057564e-05 -2.7429027e-05 -235.48045 0 13100 -235.48045 -235.48045 -0.00073537639 -0.001106053 -0.0010837999 -1.6276281e-05 -235.48045 0 13200 -235.48045 -235.48045 -1.6362382e-05 8.2226266e-05 7.5845406e-05 -0.00020715882 -235.48045 0 13254 -235.48045 -235.48045 3.8240162e-05 6.81694e-05 6.7075571e-05 -2.0524485e-05 -235.48045 0 Loop time of 0.0536001 on 1 procs for 173 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.480454747 -235.480454747 -235.480454747 Force two-norm initial, final = 1.04627e-06 2.2388e-07 Force max component initial, final = 2.47256e-07 1.45978e-07 Final line search alpha, max atom move = 1 1.45978e-07 Iterations, force evaluations = 173 345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041594 | 0.041594 | 0.041594 | 0.0 | 77.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025911 | 0.0025911 | 0.0025911 | 0.0 | 4.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.05 Modify | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.29 Other | | 0.009234 | | | 17.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5788 ave 5788 max 5788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5788 Ave neighs/atom = 49.8966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13254 -235.4778 -235.4778 14.748771 -21.406261 21.385912 44.266663 -235.4778 0 13300 -235.47804 -235.47804 -3.5345364 -3.0733455 -3.3237387 -4.206525 -235.47804 0 13400 -235.47805 -235.47805 -0.23750666 -0.13286171 0.61288299 -1.1925413 -235.47805 0 13500 -235.47805 -235.47805 0.027632394 0.018908416 0.051534183 0.012454582 -235.47805 0 13600 -235.47805 -235.47805 0.063177004 0.13194776 0.0022664289 0.055316827 -235.47805 0 13700 -235.47805 -235.47805 -0.02025413 -0.029096319 -0.015010422 -0.016655651 -235.47805 0 13736 -235.47805 -235.47805 -0.0024468564 -0.0003673203 -0.0054098453 -0.0015634035 -235.47805 0 Loop time of 0.155524 on 1 procs for 482 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 = -235.477795898 -235.478053435 -235.478053435 Force two-norm initial, final = 0.118292 1.29436e-05 Force max component initial, final = 0.0947929 1.15845e-05 Final line search alpha, max atom move = 1 1.15845e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10496 | 0.10496 | 0.10496 | 0.0 | 67.49 Neigh | 0.019828 | 0.019828 | 0.019828 | 0.0 | 12.75 Comm | 0.0084205 | 0.0084205 | 0.0084205 | 0.0 | 5.41 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.05 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.25 Other | | 0.02185 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5804 ave 5804 max 5804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5804 Ave neighs/atom = 50.0345 Neighbor list builds = 98 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13736 -235.47202 -235.47202 10.862296 -35.657002 11.269366 56.974524 -235.47202 0 13800 -235.47245 -235.47245 -0.45430839 -0.65329183 -0.65124921 -0.058384132 -235.47245 0 13900 -235.47245 -235.47245 0.6452082 0.86120342 0.29648659 0.7779346 -235.47245 0 14000 -235.47245 -235.47245 -0.0050639673 -0.085978139 0.035792026 0.03499421 -235.47245 0 14100 -235.47245 -235.47245 0.0021655191 0.0026126334 0.0024823999 0.0014015242 -235.47245 0 14200 -235.47245 -235.47245 -0.00030372449 -6.2898313e-05 -0.00048362188 -0.00036465329 -235.47245 0 14300 -235.47245 -235.47245 1.1638278e-05 -3.7539246e-05 -0.00018092922 0.0002533833 -235.47245 0 14370 -235.47245 -235.47245 0.00044793024 0.00046813669 0.00042471292 0.0004509411 -235.47245 0 Loop time of 0.192431 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.472017541 -235.472454804 -235.472454804 Force two-norm initial, final = 0.151798 1.68026e-06 Force max component initial, final = 0.122011 1.00279e-06 Final line search alpha, max atom move = 1 1.00279e-06 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13716 | 0.13716 | 0.13716 | 0.0 | 71.28 Neigh | 0.0155 | 0.0155 | 0.0155 | 0.0 | 8.05 Comm | 0.0099409 | 0.0099409 | 0.0099409 | 0.0 | 5.17 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.04 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.29 Other | | 0.0292 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 84 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14370 -235.46145 -235.46145 -34.857434 -91.136758 -9.8385619 -3.5969833 -235.46145 0 14400 -235.46156 -235.46156 0.039613285 0.13373616 0.44863368 -0.46352998 -235.46156 0 14500 -235.46156 -235.46156 -0.067556786 0.0075956468 -0.046349909 -0.1639161 -235.46156 0 14600 -235.46156 -235.46156 -0.0038137117 -0.0079499175 0.0039906485 -0.0074818662 -235.46156 0 14700 -235.46156 -235.46156 -0.007363584 -0.017234628 0.01152418 -0.016380304 -235.46156 0 14791 -235.46156 -235.46156 -3.8502286e-05 0.00014520745 -0.00020986915 -5.0845153e-05 -235.46156 0 Loop time of 0.121227 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 = linesearch alpha is zero Energy initial, next-to-last, final = -235.461449269 -235.461561632 -235.461561632 Force two-norm initial, final = 0.197461 1.45978e-06 Force max component initial, final = 0.195173 4.49314e-07 Final line search alpha, max atom move = 0.5 2.24657e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090518 | 0.090518 | 0.090518 | 0.0 | 74.67 Neigh | 0.0044086 | 0.0044086 | 0.0044086 | 0.0 | 3.64 Comm | 0.0060217 | 0.0060217 | 0.0060217 | 0.0 | 4.97 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.07 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.28 Other | | 0.01985 | | | 16.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14791 -235.44221 -235.44221 -74.181678 -143.48316 -28.504426 -50.557448 -235.44221 0 14800 -235.44229 -235.44229 -19.603417 -11.423446 -10.778919 -36.607885 -235.44229 0 14900 -235.44234 -235.44234 -0.7313999 -0.60360572 -1.3800948 -0.21049919 -235.44234 0 15000 -235.44234 -235.44234 0.0061839774 -0.12250957 0.15328174 -0.012220232 -235.44234 0 15100 -235.44234 -235.44234 0.0013867768 0.0051007183 -0.021681746 0.020741359 -235.44234 0 15200 -235.44234 -235.44234 -0.00040471193 0.0016692914 -0.0019688369 -0.00091459035 -235.44234 0 15300 -235.44234 -235.44234 -7.3038215e-05 -6.9019688e-05 -7.4436751e-05 -7.5658205e-05 -235.44234 0 15400 -235.44234 -235.44234 -1.6167864e-06 3.8025482e-06 1.3044132e-06 -9.9573204e-06 -235.44234 0 15500 -235.44234 -235.44234 -2.8362391e-07 6.845719e-07 -6.1284411e-07 -9.2259952e-07 -235.44234 0 15600 -235.44234 -235.44234 -2.6027292e-09 -1.8832069e-09 1.1266031e-07 -1.1858529e-07 -235.44234 0 15618 -235.44234 -235.44234 -1.154801e-09 1.606884e-08 -6.9887055e-09 -1.2544538e-08 -235.44234 0 Loop time of 0.232879 on 1 procs for 827 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 = -235.44220733 -235.442337821 -235.442337821 Force two-norm initial, final = 0.331589 6.6023e-11 Force max component initial, final = 0.307248 3.44244e-11 Final line search alpha, max atom move = 1 3.44244e-11 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16965 | 0.16965 | 0.16965 | 0.0 | 72.85 Neigh | 0.014575 | 0.014575 | 0.014575 | 0.0 | 6.26 Comm | 0.011794 | 0.011794 | 0.011794 | 0.0 | 5.06 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.05 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.29 Other | | 0.03607 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15618 -235.41403 -235.41403 -89.577698 -164.0472 -44.649277 -60.036617 -235.41403 0 15700 -235.4142 -235.4142 -0.43338525 -1.0310776 -0.18222862 -0.086849483 -235.4142 0 15800 -235.4142 -235.4142 0.1284155 -0.8504753 1.1643827 0.071339101 -235.4142 0 15900 -235.4142 -235.4142 -0.053523117 -0.021236441 -0.057025514 -0.082307395 -235.4142 0 16000 -235.4142 -235.4142 0.035232954 0.086940846 0.087490092 -0.068732075 -235.4142 0 16100 -235.4142 -235.4142 0.0037561369 -0.0020095719 0.0038772187 0.0094007639 -235.4142 0 16200 -235.4142 -235.4142 0.0028352545 -0.0053363232 0.0045146374 0.0093274493 -235.4142 0 16300 -235.4142 -235.4142 0.010157086 0.016783523 0.0087254539 0.0049622818 -235.4142 0 16400 -235.4142 -235.4142 -0.0012183353 -0.0022267012 -0.0022013116 0.0007730071 -235.4142 0 16439 -235.4142 -235.4142 0.00093861106 -0.00017311369 0.0026947122 0.00029423467 -235.4142 0 Loop time of 0.227859 on 1 procs for 821 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.414034965 -235.414201887 -235.414201887 Force two-norm initial, final = 0.386259 6.43532e-06 Force max component initial, final = 0.351225 5.76639e-06 Final line search alpha, max atom move = 1 5.76639e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16575 | 0.16575 | 0.16575 | 0.0 | 72.74 Neigh | 0.01423 | 0.01423 | 0.01423 | 0.0 | 6.24 Comm | 0.011765 | 0.011765 | 0.011765 | 0.0 | 5.16 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.06 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.36 Other | | 0.03516 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 76 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16439 -235.38029 -235.38029 -66.431928 -126.80874 -51.410333 -21.076713 -235.38029 0 16500 -235.38048 -235.38048 3.5114554 0.18817892 2.3567841 7.9894033 -235.38048 0 16600 -235.38049 -235.38049 -2.373169 -3.4682123 -2.7253267 -0.92596812 -235.38049 0 16700 -235.3805 -235.3805 1.9678922 1.0989055 3.0821964 1.7225748 -235.3805 0 16800 -235.3805 -235.3805 -0.41987797 -0.75845145 -0.22147259 -0.27970985 -235.3805 0 16900 -235.3805 -235.3805 -0.012957427 -0.037315638 -0.040467865 0.038911222 -235.3805 0 17000 -235.3805 -235.3805 -0.0071763114 -0.0084295028 -0.0061908909 -0.0069085406 -235.3805 0 17100 -235.3805 -235.3805 -0.0091530729 -0.01668525 -0.010684621 -8.9347559e-05 -235.3805 0 17200 -235.3805 -235.3805 0.002018578 0.0018099553 0.0022446106 0.002001168 -235.3805 0 17300 -235.3805 -235.3805 6.6956184e-06 8.2690653e-06 5.95264e-06 5.86515e-06 -235.3805 0 17338 -235.3805 -235.3805 1.8866417e-07 -8.8844328e-07 9.5262815e-07 5.0180763e-07 -235.3805 0 Loop time of 0.329414 on 1 procs for 899 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 = -235.380290918 -235.38050053 -235.38050053 Force two-norm initial, final = 0.298008 2.99516e-09 Force max component initial, final = 0.271446 2.03874e-09 Final line search alpha, max atom move = 1 2.03874e-09 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20342 | 0.20342 | 0.20342 | 0.0 | 61.75 Neigh | 0.063427 | 0.063427 | 0.063427 | 0.0 | 19.25 Comm | 0.018425 | 0.018425 | 0.018425 | 0.0 | 5.59 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.23 Other | | 0.04325 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 336 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17338 -235.34894 -235.34894 -10.63457 -31.097685 -53.000785 52.194762 -235.34894 0 17400 -235.34952 -235.34952 -23.899921 -20.060702 -22.715757 -28.923303 -235.34952 0 17500 -235.34974 -235.34974 -6.8390219 -15.673107 -9.8808899 5.0369312 -235.34974 0 17600 -235.34979 -235.34979 3.284134 5.4296691 3.9620756 0.46065748 -235.34979 0 17700 -235.34982 -235.34982 4.3499365 6.1763349 4.9509357 1.922539 -235.34982 0 17800 -235.34984 -235.34984 -2.8786068 -1.8998886 -3.5490385 -3.1868934 -235.34984 0 17900 -235.34985 -235.34985 -0.39141869 -0.68081874 -0.20349575 -0.28994158 -235.34985 0 18000 -235.34985 -235.34985 -0.3506637 -0.010827166 -1.0677995 0.026635593 -235.34985 0 18100 -235.34985 -235.34985 0.0027980366 0.011545847 0.0013405897 -0.0044923265 -235.34985 0 18200 -235.34985 -235.34985 0.0013400422 0.0022899282 -0.00022585472 0.0019560532 -235.34985 0 18300 -235.34985 -235.34985 0.00085675931 -0.00066034653 0.0012329389 0.0019976856 -235.34985 0 18400 -235.34985 -235.34985 -8.8770717e-08 5.8913345e-07 -4.8558033e-07 -3.6986527e-07 -235.34985 0 18401 -235.34985 -235.34985 -8.8770717e-08 5.8913345e-07 -4.8558033e-07 -3.6986527e-07 -235.34985 0 Loop time of 0.440712 on 1 procs for 1063 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 = -235.348939139 -235.349846229 -235.349846229 Force two-norm initial, final = 0.18513 4.85355e-08 Force max component initial, final = 0.113437 1.03394e-08 Final line search alpha, max atom move = 0.5 5.16968e-09 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23473 | 0.23473 | 0.23473 | 0.0 | 53.26 Neigh | 0.12886 | 0.12886 | 0.12886 | 0.0 | 29.24 Comm | 0.026592 | 0.026592 | 0.026592 | 0.0 | 6.03 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.04 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.20 Other | | 0.04947 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 660 Dangerous builds = 581 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18401 -235.33386 -235.33386 29.484618 47.410309 -42.938315 83.981861 -235.33386 0 18500 -235.33478 -235.33478 -8.7839072 0.45187603 -5.2825886 -21.521009 -235.33478 0 18600 -235.33497 -235.33497 7.552213 0.73171122 4.5651905 17.359737 -235.33497 0 18700 -235.33506 -235.33506 -10.190384 -13.481062 -11.758612 -5.3314766 -235.33506 0 18800 -235.33511 -235.33511 -2.857043 0.045040711 -1.6196517 -6.9965179 -235.33511 0 18900 -235.33514 -235.33514 3.4191299 0.84100847 2.2433313 7.17305 -235.33514 0 19000 -235.33516 -235.33516 -4.8650015 -6.3168302 -5.5720101 -2.7061641 -235.33516 0 19100 -235.33517 -235.33517 -1.8310801 0.14138836 -0.95395071 -4.6806779 -235.33517 0 19200 -235.33527 -235.33527 0.0001249664 -0.34341033 -0.073273292 0.41705852 -235.33527 0 19300 -235.33527 -235.33527 0.31713176 1.0266823 -0.11757523 0.042288228 -235.33527 0 19400 -235.33527 -235.33527 0.11501242 0.079591299 0.062509966 0.20293599 -235.33527 0 19500 -235.33527 -235.33527 -0.021248464 -0.035930117 0.031058267 -0.058873541 -235.33527 0 19600 -235.33527 -235.33527 -0.015273976 -0.013220304 -0.022886789 -0.0097148365 -235.33527 0 19700 -235.33527 -235.33527 -0.0011630023 -0.001259319 -0.0019016628 -0.00032802498 -235.33527 0 19800 -235.33527 -235.33527 -9.8638997e-05 5.4914966e-05 -0.00029744049 -5.3391467e-05 -235.33527 0 19847 -235.33527 -235.33527 -0.00013354457 -0.00019987254 -9.2649105e-05 -0.00010811206 -235.33527 0 Loop time of 0.684536 on 1 procs for 1446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.33386455 -235.335270886 -235.335270886 Force two-norm initial, final = 0.235179 5.3555e-07 Force max component initial, final = 0.179749 4.27556e-07 Final line search alpha, max atom move = 1 4.27556e-07 Iterations, force evaluations = 1446 2891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.328 | 0.328 | 0.328 | 0.0 | 47.92 Neigh | 0.24147 | 0.24147 | 0.24147 | 0.0 | 35.27 Comm | 0.043355 | 0.043355 | 0.043355 | 0.0 | 6.33 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.03 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.18 Other | | 0.07032 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 1230 Dangerous builds = 1089 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19847 -235.34222 -235.34222 -31.882727 -53.083419 26.283796 -68.848559 -235.34222 0 19900 -235.34276 -235.34276 -14.922684 -20.072958 -16.906662 -7.7884316 -235.34276 0 20000 -235.34284 -235.34284 -3.8870871 -0.033407855 -2.2777315 -9.3501219 -235.34284 0 20100 -235.34288 -235.34288 3.679325 0.42432202 2.4220252 8.1916279 -235.34288 0 20200 -235.3429 -235.3429 -8.1275427 -13.590727 -10.240942 -0.55095959 -235.3429 0 20300 -235.34297 -235.34297 -2.9157726 -8.1000268 -2.6425176 1.9952267 -235.34297 0 20400 -235.34298 -235.34298 0.78035072 1.161696 0.30727804 0.87207811 -235.34298 0 20500 -235.34298 -235.34298 0.029126377 0.052255739 0.025575624 0.0095477687 -235.34298 0 20600 -235.34298 -235.34298 0.012781445 0.0097628041 0.023400608 0.0051809226 -235.34298 0 20700 -235.34298 -235.34298 0.010192176 0.011767665 0.01260283 0.0062060338 -235.34298 0 20800 -235.34298 -235.34298 0.01442296 0.033371838 0.007967611 0.0019294308 -235.34298 0 20900 -235.34298 -235.34298 0.0090869395 0.0015545646 0.018591488 0.0071147654 -235.34298 0 21000 -235.34298 -235.34298 0.0033395877 0.0035155042 0.0030549739 0.0034482849 -235.34298 0 21100 -235.34298 -235.34298 2.8810892e-05 0.00030407236 0.00033543121 -0.00055307089 -235.34298 0 21103 -235.34298 -235.34298 -1.3625459e-05 -5.8580313e-06 -5.1949782e-05 1.6931435e-05 -235.34298 0 Loop time of 0.519844 on 1 procs for 1256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.342223586 -235.342977864 -235.342977864 Force two-norm initial, final = 0.200238 3.57046e-07 Force max component initial, final = 0.147389 1.11129e-07 Final line search alpha, max atom move = 1 1.11129e-07 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29078 | 0.29078 | 0.29078 | 0.0 | 55.94 Neigh | 0.13589 | 0.13589 | 0.13589 | 0.0 | 26.14 Comm | 0.030555 | 0.030555 | 0.030555 | 0.0 | 5.88 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.04 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.22 Other | | 0.06129 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 674 Dangerous builds = 591 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21103 -235.36846 -235.36846 -25.071542 -29.668831 48.594526 -94.140321 -235.36846 0 21200 -235.36993 -235.36993 -2.2343748 -5.5503013 -3.317129 2.1643058 -235.36993 0 21300 -235.36995 -235.36995 2.1953264 3.6385393 2.6630825 0.28435736 -235.36995 0 21400 -235.36996 -235.36996 -2.8324418 -2.0359593 -2.5420573 -3.9193088 -235.36996 0 21500 -235.37 -235.37 0.42540539 0.65704339 1.389759 -0.77058619 -235.37 0 21600 -235.37001 -235.37001 -1.2302506 -0.21999691 -1.9113193 -1.5594356 -235.37001 0 21700 -235.37001 -235.37001 -0.29461065 -0.35548553 -0.30398123 -0.2243652 -235.37001 0 21800 -235.37001 -235.37001 -0.027540683 -0.024192039 -0.043148098 -0.015281911 -235.37001 0 21900 -235.37001 -235.37001 -0.0037363583 -0.0084603542 -0.00021571953 -0.0025330011 -235.37001 0 21983 -235.37001 -235.37001 0.0018612346 0.0013896794 0.0016362366 0.0025577878 -235.37001 0 Loop time of 0.406225 on 1 procs for 880 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 = -235.368457895 -235.370009555 -235.370009555 Force two-norm initial, final = 0.250264 7.51993e-06 Force max component initial, final = 0.201502 5.47614e-06 Final line search alpha, max atom move = 1 5.47614e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21006 | 0.21006 | 0.21006 | 0.0 | 51.71 Neigh | 0.12528 | 0.12528 | 0.12528 | 0.0 | 30.84 Comm | 0.024899 | 0.024899 | 0.024899 | 0.0 | 6.13 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.19 Other | | 0.04508 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 621 Dangerous builds = 529 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21983 -235.40364 -235.40364 45.561193 92.52314 50.116145 -5.9557045 -235.40364 0 22000 -235.4038 -235.4038 -20.904346 -14.958796 -18.360171 -29.394069 -235.4038 0 22100 -235.40393 -235.40393 -4.4473244 -10.527543 -6.6467822 3.8323516 -235.40393 0 22200 -235.40396 -235.40396 2.2130972 3.5307949 2.690522 0.41797471 -235.40396 0 22300 -235.40396 -235.40396 -0.086188469 -0.016159906 -0.036106253 -0.20629925 -235.40396 0 22400 -235.40396 -235.40396 -0.023251304 -0.039225291 -0.032484093 0.0019554715 -235.40396 0 22500 -235.40396 -235.40396 -0.0037033247 -0.005338888 -0.014866256 0.00909517 -235.40396 0 22600 -235.40396 -235.40396 -0.0080478584 -0.0079034379 -0.0066804831 -0.0095596541 -235.40396 0 22700 -235.40396 -235.40396 -0.00088655591 3.2140141e-05 -0.00047275665 -0.0022190512 -235.40396 0 22800 -235.40396 -235.40396 -3.3652088e-05 2.1057557e-05 -2.9789337e-05 -9.2224485e-05 -235.40396 0 22851 -235.40396 -235.40396 7.6033062e-10 1.1809072e-07 5.1793716e-08 -1.6760344e-07 -235.40396 0 Loop time of 0.340176 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.403643585 -235.403964849 -235.403964849 Force two-norm initial, final = 0.229681 8.61157e-10 Force max component initial, final = 0.198023 3.58832e-10 Final line search alpha, max atom move = 1 3.58832e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18768 | 0.18768 | 0.18768 | 0.0 | 55.17 Neigh | 0.092095 | 0.092095 | 0.092095 | 0.0 | 27.07 Comm | 0.020224 | 0.020224 | 0.020224 | 0.0 | 5.95 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.04 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.22 Other | | 0.03929 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 462 Dangerous builds = 410 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22851 -235.43428 -235.43428 85.622122 157.81743 46.653152 52.395786 -235.43428 0 22900 -235.43443 -235.43443 1.5606049 4.213383 2.8219404 -2.3535087 -235.43443 0 23000 -235.43444 -235.43444 0.39613172 0.39774036 -0.10075623 0.89141104 -235.43444 0 23100 -235.43444 -235.43444 0.025061625 0.0028230357 0.031827059 0.040534779 -235.43444 0 23200 -235.43444 -235.43444 0.021180702 0.028766075 -0.018885767 0.053661799 -235.43444 0 23300 -235.43444 -235.43444 0.0010328059 -0.0076052833 0.0023084833 0.0083952178 -235.43444 0 23400 -235.43444 -235.43444 -0.00012665398 0.00067902359 -0.00010582643 -0.00095315909 -235.43444 0 23500 -235.43444 -235.43444 0.0011095621 0.0022575232 0.0018835256 -0.00081236241 -235.43444 0 23526 -235.43444 -235.43444 0.00021104093 0.0002679755 0.0010370562 -0.00067190896 -235.43444 0 Loop time of 0.220181 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 = -235.434279905 -235.43444078 -235.43444078 Force two-norm initial, final = 0.37001 3.34313e-06 Force max component initial, final = 0.337804 2.22083e-06 Final line search alpha, max atom move = 1 2.22083e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15853 | 0.15853 | 0.15853 | 0.0 | 72.00 Neigh | 0.01547 | 0.01547 | 0.01547 | 0.0 | 7.03 Comm | 0.01119 | 0.01119 | 0.01119 | 0.0 | 5.08 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.04 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.29 Other | | 0.03427 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 70 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23526 -235.45641 -235.45641 79.207951 151.71875 31.035623 54.869479 -235.45641 0 23600 -235.45655 -235.45655 0.55878052 0.1482469 0.33057866 1.197516 -235.45655 0 23700 -235.45655 -235.45655 0.50100489 0.3964287 0.58629241 0.52029357 -235.45655 0 23800 -235.45655 -235.45655 -0.011976139 -0.079775108 0.13636743 -0.092520744 -235.45655 0 23900 -235.45655 -235.45655 -0.0011154165 -0.0011930709 -0.0010877439 -0.0010654346 -235.45655 0 24000 -235.45655 -235.45655 -9.442641e-05 0.00042738515 -0.00099749863 0.00028683425 -235.45655 0 24100 -235.45655 -235.45655 -0.00021404232 0.00033614753 -0.00093265881 -4.5615672e-05 -235.45655 0 24200 -235.45655 -235.45655 2.1084591e-05 -0.00015815353 0.00024803749 -2.6630183e-05 -235.45655 0 24244 -235.45655 -235.45655 0.00071557095 0.00041674071 0.00086542078 0.00086455136 -235.45655 0 Loop time of 0.227177 on 1 procs for 718 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.45640802 -235.456554909 -235.456554909 Force two-norm initial, final = 0.351885 3.09722e-06 Force max component initial, final = 0.32481 1.85374e-06 Final line search alpha, max atom move = 1 1.85374e-06 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15881 | 0.15881 | 0.15881 | 0.0 | 69.91 Neigh | 0.021577 | 0.021577 | 0.021577 | 0.0 | 9.50 Comm | 0.011867 | 0.011867 | 0.011867 | 0.0 | 5.22 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.05 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.27 Other | | 0.03421 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 109 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24244 -235.46971 -235.46971 49.083362 108.44931 15.648116 23.152658 -235.46971 0 24300 -235.4698 -235.4698 2.7403741 0.64680527 1.2302178 6.3440993 -235.4698 0 24400 -235.4698 -235.4698 0.051854907 0.2253346 0.1057986 -0.17556848 -235.4698 0 24500 -235.4698 -235.4698 0.014402339 0.006456996 0.012536454 0.024213568 -235.4698 0 24600 -235.4698 -235.4698 0.0016825261 -0.00029314127 0.0010077006 0.0043330189 -235.4698 0 24675 -235.4698 -235.4698 -0.014322294 -0.01109741 -0.018299316 -0.013570155 -235.4698 0 Loop time of 0.139653 on 1 procs for 431 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 = -235.469710873 -235.46980338 -235.46980338 Force two-norm initial, final = 0.240159 5.42938e-05 Force max component initial, final = 0.232218 3.9198e-05 Final line search alpha, max atom move = 1 3.9198e-05 Iterations, force evaluations = 431 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095927 | 0.095927 | 0.095927 | 0.0 | 68.69 Neigh | 0.015961 | 0.015961 | 0.015961 | 0.0 | 11.43 Comm | 0.0072298 | 0.0072298 | 0.0072298 | 0.0 | 5.18 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.04 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.26 Other | | 0.02012 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 75 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24675 -235.47644 -235.47644 10.77304 54.320755 0.93329239 -22.934926 -235.47644 0 24700 -235.47651 -235.47651 6.5150729 10.97616 10.087143 -1.5180839 -235.47651 0 24800 -235.47661 -235.47661 -7.8353812 -6.87213 -7.0241153 -9.6098984 -235.47661 0 24900 -235.47664 -235.47664 -3.0654968 -5.8835689 -5.3798438 2.0669224 -235.47664 0 25000 -235.47667 -235.47667 -0.19242321 -0.22221684 -0.16633438 -0.1887184 -235.47667 0 25100 -235.47667 -235.47667 0.0650925 0.1487126 0.10161161 -0.055046704 -235.47667 0 25200 -235.47667 -235.47667 0.051754541 0.068362186 0.089172267 -0.0022708322 -235.47667 0 25300 -235.47667 -235.47667 0.02726576 0.0072312753 0.032413391 0.042152612 -235.47667 0 25400 -235.47667 -235.47667 -0.095371477 -0.20524315 0.069463532 -0.15033481 -235.47667 0 25500 -235.47667 -235.47667 -0.0058023989 -0.0026650644 -0.013610565 -0.0011315676 -235.47667 0 25558 -235.47667 -235.47667 -0.002586565 -0.0036719155 -0.0027775094 -0.00131027 -235.47667 0 Loop time of 0.358082 on 1 procs for 883 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 = -235.476438773 -235.476668036 -235.476668036 Force two-norm initial, final = 0.129158 2.14251e-05 Force max component initial, final = 0.116328 7.86115e-06 Final line search alpha, max atom move = 1 7.86115e-06 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19935 | 0.19935 | 0.19935 | 0.0 | 55.67 Neigh | 0.095964 | 0.095964 | 0.095964 | 0.0 | 26.80 Comm | 0.020723 | 0.020723 | 0.020723 | 0.0 | 5.79 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.21 Other | | 0.04119 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 514 Dangerous builds = 492 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25558 -235.47978 -235.47978 -14.62849 17.552924 -13.924155 -47.514239 -235.47978 0 25600 -235.48011 -235.48011 -3.5152123 -3.5982622 -9.441467 2.4940924 -235.48011 0 25700 -235.48016 -235.48016 -1.1535208 -2.1399532 3.245253 -4.5658622 -235.48016 0 25800 -235.48016 -235.48016 -0.19116984 -0.83043495 0.51046019 -0.25353477 -235.48016 0 25900 -235.48016 -235.48016 0.037518741 0.035297787 0.042318172 0.034940265 -235.48016 0 26000 -235.48016 -235.48016 0.0033671398 0.019105339 -0.00042417468 -0.008579745 -235.48016 0 26062 -235.48016 -235.48016 0.0042635641 0.0087663272 0.0026772506 0.0013471147 -235.48016 0 Loop time of 0.172202 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479775468 -235.480162369 -235.480162369 Force two-norm initial, final = 0.116777 2.03229e-05 Force max component initial, final = 0.101754 1.87683e-05 Final line search alpha, max atom move = 1 1.87683e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11285 | 0.11285 | 0.11285 | 0.0 | 65.53 Neigh | 0.025856 | 0.025856 | 0.025856 | 0.0 | 15.01 Comm | 0.0090668 | 0.0090668 | 0.0090668 | 0.0 | 5.27 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.04 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.26 Other | | 0.0239 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5803 ave 5803 max 5803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5803 Ave neighs/atom = 50.0259 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26062 -235.47862 -235.47862 10.804776 30.332449 -24.017738 26.099616 -235.47862 0 26100 -235.47866 -235.47866 -8.0527042 -7.2155521 -7.1777724 -9.7647881 -235.47866 0 26200 -235.4787 -235.4787 17.444972 14.40175 13.693989 24.239177 -235.4787 0 26300 -235.47871 -235.47871 -0.037698296 -0.093033307 -0.10166096 0.081599385 -235.47871 0 26400 -235.47871 -235.47871 0.031483318 0.05379214 0.05128719 -0.010629376 -235.47871 0 26500 -235.47871 -235.47871 0.0078113506 0.0050409947 0.0081217606 0.010271297 -235.47871 0 26600 -235.47871 -235.47871 0.010522902 0.0064740627 0.013778863 0.011315781 -235.47871 0 26640 -235.47871 -235.47871 0.0013865362 -0.00041516876 0.0016518261 0.0029229512 -235.47871 0 Loop time of 0.213195 on 1 procs for 578 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478619118 -235.478709385 -235.478709385 Force two-norm initial, final = 0.101046 9.46207e-06 Force max component initial, final = 0.0649545 6.25874e-06 Final line search alpha, max atom move = 1 6.25874e-06 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12891 | 0.12891 | 0.12891 | 0.0 | 60.46 Neigh | 0.044771 | 0.044771 | 0.044771 | 0.0 | 21.00 Comm | 0.011825 | 0.011825 | 0.011825 | 0.0 | 5.55 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.04 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.24 Other | | 0.02709 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5804 ave 5804 max 5804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5804 Ave neighs/atom = 50.0345 Neighbor list builds = 240 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26640 -235.4683 -235.4683 59.306891 51.626489 -18.784181 145.07836 -235.4683 0 26700 -235.47024 -235.47024 -3.6538427 -5.2280045 -6.537074 0.8035505 -235.47024 0 26800 -235.47027 -235.47027 2.1299566 3.4148261 4.0070868 -1.032043 -235.47027 0 26900 -235.47028 -235.47028 -4.6033965 -4.1293347 -3.9163052 -5.7645496 -235.47028 0 27000 -235.4703 -235.4703 -0.11868352 -0.92685045 -1.2952685 1.8660684 -235.4703 0 27100 -235.47041 -235.47041 2.0204917 2.6672287 2.9544169 0.43982959 -235.47041 0 27200 -235.47043 -235.47043 0.37955493 0.43282526 0.26993663 0.4359029 -235.47043 0 27300 -235.47043 -235.47043 0.035432128 0.096426835 0.012807952 -0.0029384029 -235.47043 0 27400 -235.47043 -235.47043 0.00085802836 -0.010662728 0.0055270175 0.0077097956 -235.47043 0 27500 -235.47043 -235.47043 0.0092061622 0.014513436 0.0082861564 0.0048188946 -235.47043 0 27600 -235.47043 -235.47043 0.00078049965 -0.0027095395 0.00084277791 0.0042082606 -235.47043 0 27648 -235.47043 -235.47043 0.0055942883 0.0065231326 0.0027840538 0.0074756785 -235.47043 0 Loop time of 0.424024 on 1 procs for 1008 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 = -235.468303148 -235.470432676 -235.470432676 Force two-norm initial, final = 0.342139 2.22258e-05 Force max component initial, final = 0.310683 1.60028e-05 Final line search alpha, max atom move = 1 1.60028e-05 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21603 | 0.21603 | 0.21603 | 0.0 | 50.95 Neigh | 0.13543 | 0.13543 | 0.13543 | 0.0 | 31.94 Comm | 0.02641 | 0.02641 | 0.02641 | 0.0 | 6.23 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.04 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.19 Other | | 0.04519 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5820 ave 5820 max 5820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5820 Ave neighs/atom = 50.1724 Neighbor list builds = 709 Dangerous builds = 615 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27648 -235.45328 -235.45328 77.889466 56.25744 -15.50144 192.9124 -235.45328 0 27700 -235.45545 -235.45545 -9.291817 -4.6683545 -1.4127606 -21.794336 -235.45545 0 27800 -235.45563 -235.45563 7.4488032 4.0543393 1.9039092 16.388161 -235.45563 0 27900 -235.45571 -235.45571 -9.4360521 -11.122221 -12.251344 -4.9345911 -235.45571 0 28000 -235.45575 -235.45575 0.0012866974 1.1901912 1.9438179 -3.130149 -235.45575 0 28100 -235.45584 -235.45584 2.7441286 2.0055648 1.5801972 4.6466239 -235.45584 0 28200 -235.45585 -235.45585 -2.3897224 -2.7553119 -2.9956545 -1.4182007 -235.45585 0 28300 -235.45591 -235.45591 0.43702925 0.019704571 -0.16025674 1.4516399 -235.45591 0 28400 -235.45592 -235.45592 -0.39060311 0.29451847 -1.0657833 -0.40054453 -235.45592 0 28500 -235.45592 -235.45592 -0.0074115482 -0.012039952 0.0055948258 -0.015789518 -235.45592 0 28600 -235.45592 -235.45592 0.0096581821 0.0019903439 0.009914713 0.017069489 -235.45592 0 28628 -235.45592 -235.45592 0.010179665 0.008346861 0.014600501 0.0075916313 -235.45592 0 Loop time of 0.508594 on 1 procs for 980 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 = -235.453275021 -235.455924682 -235.455924682 Force two-norm initial, final = 0.444222 3.96478e-05 Force max component initial, final = 0.413193 3.12888e-05 Final line search alpha, max atom move = 1 3.12888e-05 Iterations, force evaluations = 980 1959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22221 | 0.22221 | 0.22221 | 0.0 | 43.69 Neigh | 0.205 | 0.205 | 0.205 | 0.0 | 40.31 Comm | 0.032988 | 0.032988 | 0.032988 | 0.0 | 6.49 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.17 Other | | 0.0474 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5820 ave 5820 max 5820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5820 Ave neighs/atom = 50.1724 Neighbor list builds = 1038 Dangerous builds = 910 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28628 -235.43028 -235.43028 85.205805 61.403815 -11.521063 205.73466 -235.43028 0 28700 -235.43215 -235.43215 4.0465755 2.1973074 0.7117361 9.2306831 -235.43215 0 28800 -235.43218 -235.43218 -5.995417 -6.9502614 -7.8614037 -3.1745857 -235.43218 0 28900 -235.4322 -235.4322 -2.3404691 -1.137363 -0.18815497 -5.6958892 -235.4322 0 29000 -235.43221 -235.43221 2.8493273 1.9494524 1.2548813 5.3436483 -235.43221 0 29100 -235.43222 -235.43222 -3.3421782 -3.9178259 -4.4584293 -1.6502794 -235.43222 0 29200 -235.43223 -235.43223 -1.0929325 -0.18650035 0.53677916 -3.6290763 -235.43223 0 29300 -235.43224 -235.43224 2.4659528 1.7988189 1.2941299 4.3049096 -235.43224 0 29400 -235.4323 -235.4323 1.4669442 1.3212421 1.3066235 1.7729672 -235.4323 0 29500 -235.43231 -235.43231 -0.54951356 -0.62354568 -1.9333671 0.90837206 -235.43231 0 29600 -235.43231 -235.43231 0.087676283 -0.024668108 0.15315172 0.13454524 -235.43231 0 29700 -235.43231 -235.43231 -0.73026351 -0.67271448 -1.19225 -0.32582607 -235.43231 0 29800 -235.43231 -235.43231 0.06852543 0.080843945 0.043380065 0.08135228 -235.43231 0 29900 -235.43231 -235.43231 0.012511746 -0.0034526931 0.022864487 0.018123444 -235.43231 0 30000 -235.43231 -235.43231 0.015528857 0.047324608 0.0014934775 -0.0022315144 -235.43231 0 30100 -235.43231 -235.43231 -4.0075918e-05 -0.00255394 0.0016364494 0.00079726279 -235.43231 0 30176 -235.43231 -235.43231 0.0018785888 0.0011738195 -0.0047182648 0.0091802116 -235.43231 0 Loop time of 0.789703 on 1 procs for 1548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.430277421 -235.43231059 -235.43231059 Force two-norm initial, final = 0.47182 2.33667e-05 Force max component initial, final = 0.440722 1.96585e-05 Final line search alpha, max atom move = 1 1.96585e-05 Iterations, force evaluations = 1548 3095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38167 | 0.38167 | 0.38167 | 0.0 | 48.33 Neigh | 0.27271 | 0.27271 | 0.27271 | 0.0 | 34.53 Comm | 0.049397 | 0.049397 | 0.049397 | 0.0 | 6.26 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.03 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.18 Other | | 0.08426 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5820 ave 5820 max 5820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5820 Ave neighs/atom = 50.1724 Neighbor list builds = 1267 Dangerous builds = 1120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30176 -235.39444 -235.39444 106.40908 71.642502 10.6915 236.89324 -235.39444 0 30200 -235.39608 -235.39608 -11.649809 -12.348265 -13.501591 -9.0995718 -235.39608 0 30300 -235.39614 -235.39614 -3.4805613 -1.8221285 -0.23553656 -8.3840189 -235.39614 0 30400 -235.39617 -235.39617 3.964228 2.3538017 0.79153801 8.7473443 -235.39617 0 30500 -235.3962 -235.3962 -5.6900062 -6.5059093 -7.5402813 -3.0238279 -235.3962 0 30600 -235.39631 -235.39631 -6.7220171 -7.9542413 -10.008989 -2.202821 -235.39631 0 30700 -235.39633 -235.39633 -0.99404899 -2.8765391 0.51798438 -0.62359224 -235.39633 0 30800 -235.39633 -235.39633 -0.072460824 -0.19066429 0.06802717 -0.094745352 -235.39633 0 30900 -235.39633 -235.39633 0.078214178 0.035240741 0.19386513 0.0055366616 -235.39633 0 31000 -235.39633 -235.39633 0.0011660457 0.0032578447 0.0063266721 -0.0060863796 -235.39633 0 31100 -235.39633 -235.39633 0.0014439279 -0.0074293625 0.0031616694 0.0085994767 -235.39633 0 31200 -235.39633 -235.39633 0.0026248041 0.0047327106 0.0026388276 0.00050287412 -235.39633 0 31300 -235.39633 -235.39633 1.4955357e-06 1.0815392e-05 -1.8606922e-05 1.2278137e-05 -235.39633 0 31400 -235.39633 -235.39633 -1.0390984e-06 -1.1156449e-07 1.0133236e-05 -1.3138966e-05 -235.39633 0 31441 -235.39633 -235.39633 -9.2059963e-06 -9.9672e-06 -1.0569397e-05 -7.0813917e-06 -235.39633 0 Loop time of 0.560478 on 1 procs for 1265 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.394444096 -235.396333895 -235.396333895 Force two-norm initial, final = 0.540529 3.47414e-08 Force max component initial, final = 0.507535 2.26559e-08 Final line search alpha, max atom move = 1 2.26559e-08 Iterations, force evaluations = 1265 2527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29433 | 0.29433 | 0.29433 | 0.0 | 52.51 Neigh | 0.16594 | 0.16594 | 0.16594 | 0.0 | 29.61 Comm | 0.034804 | 0.034804 | 0.034804 | 0.0 | 6.21 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.20 Other | | 0.0641 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 730 Dangerous builds = 630 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31441 -235.34424 -235.34424 130.21383 60.84831 44.16981 285.62338 -235.34424 0 31500 -235.34634 -235.34634 -6.98861 -7.8674671 -8.8056327 -4.2927302 -235.34634 0 31600 -235.34636 -235.34636 -2.1087142 -1.0450066 -0.015337609 -5.2657983 -235.34636 0 31700 -235.34637 -235.34637 2.8137749 2.0345716 1.3171079 5.0896451 -235.34637 0 31800 -235.3464 -235.3464 -14.092633 -14.994888 -16.366156 -10.916855 -235.3464 0 31900 -235.34647 -235.34647 -0.65785673 3.2687992 4.8338394 -10.076209 -235.34647 0 32000 -235.34649 -235.34649 -1.4647368 4.2784248 -5.9029374 -2.7696978 -235.34649 0 32100 -235.34649 -235.34649 -0.29520703 0.32132464 -0.031650836 -1.1752949 -235.34649 0 32200 -235.3465 -235.3465 -0.11493665 -0.14362722 -0.081155921 -0.1200268 -235.3465 0 32300 -235.3465 -235.3465 0.0097442492 -0.0071363553 0.021939133 0.01442997 -235.3465 0 32400 -235.3465 -235.3465 -0.0011810117 -0.002533322 0.0073268852 -0.0083365984 -235.3465 0 32500 -235.3465 -235.3465 -0.0011753457 -0.0012092491 -0.0011281825 -0.0011886056 -235.3465 0 32600 -235.3465 -235.3465 -4.3710385e-05 -3.5272776e-05 -3.0532421e-05 -6.5325957e-05 -235.3465 0 32700 -235.3465 -235.3465 -6.7177111e-06 1.2977096e-05 1.1567519e-05 -4.4697748e-05 -235.3465 0 32704 -235.3465 -235.3465 -4.8300314e-06 -3.872634e-06 -2.9414487e-06 -7.6760116e-06 -235.3465 0 Loop time of 0.518389 on 1 procs for 1263 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 = -235.344244758 -235.346496962 -235.346496962 Force two-norm initial, final = 0.642687 2.09666e-08 Force max component initial, final = 0.612043 1.64433e-08 Final line search alpha, max atom move = 1 1.64433e-08 Iterations, force evaluations = 1263 2523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28204 | 0.28204 | 0.28204 | 0.0 | 54.41 Neigh | 0.14531 | 0.14531 | 0.14531 | 0.0 | 28.03 Comm | 0.03062 | 0.03062 | 0.03062 | 0.0 | 5.91 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.04 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.20 Other | | 0.05917 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 704 Dangerous builds = 597 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32704 -235.2817 -235.2817 150.54443 29.582394 72.763328 349.28756 -235.2817 0 32800 -235.28449 -235.28449 -23.671552 -27.804367 -31.202736 -12.007552 -235.28449 0 32900 -235.2847 -235.2847 -5.9659471 -2.7159888 -0.5534893 -14.628363 -235.2847 0 33000 -235.2848 -235.2848 6.0133378 3.2110691 1.2955157 13.533429 -235.2848 0 33100 -235.28499 -235.28499 -2.9482655 -1.4150106 -0.40381453 -7.0259715 -235.28499 0 33200 -235.285 -235.285 2.9841818 1.9805868 1.3418525 5.630106 -235.285 0 33300 -235.28501 -235.28501 -3.4349924 -4.0477077 -4.550744 -1.7065254 -235.28501 0 33400 -235.28502 -235.28502 -1.152757 -0.17696905 0.48811491 -3.769417 -235.28502 0 33500 -235.28513 -235.28513 0.92808176 3.2944255 5.0187201 -5.5289003 -235.28513 0 33600 -235.28515 -235.28515 1.1073654 1.6584404 0.21860664 1.4450491 -235.28515 0 33700 -235.28515 -235.28515 -0.03242715 -0.05823759 -0.079592506 0.040548646 -235.28515 0 33800 -235.28515 -235.28515 0.088606623 0.052305149 0.12465787 0.088856852 -235.28515 0 33900 -235.28515 -235.28515 0.013853987 0.019365447 0.0036862832 0.018510231 -235.28515 0 34000 -235.28515 -235.28515 0.0055799119 0.010976528 -0.00703546 0.012798668 -235.28515 0 34100 -235.28515 -235.28515 0.011140929 0.0030323983 0.012285944 0.018104444 -235.28515 0 34160 -235.28515 -235.28515 -4.7044503e-06 -2.3883046e-05 2.4275443e-05 -1.4505748e-05 -235.28515 0 Loop time of 0.703752 on 1 procs for 1456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.281699684 -235.285147525 -235.285147525 Force two-norm initial, final = 0.779355 6.55487e-07 Force max component initial, final = 0.748626 1.72858e-07 Final line search alpha, max atom move = 1 1.72858e-07 Iterations, force evaluations = 1456 2912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33793 | 0.33793 | 0.33793 | 0.0 | 48.02 Neigh | 0.24968 | 0.24968 | 0.24968 | 0.0 | 35.48 Comm | 0.04357 | 0.04357 | 0.04357 | 0.0 | 6.19 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.03 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.17 Other | | 0.07113 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 1270 Dangerous builds = 1122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34160 -235.21747 -235.21747 262.19031 106.47461 163.27304 516.82327 -235.21747 0 34200 -235.22526 -235.22526 23.1712 43.673189 13.737031 12.103381 -235.22526 0 34300 -235.22536 -235.22536 5.5649965 2.7842043 1.7892559 12.121529 -235.22536 0 34400 -235.22541 -235.22541 -8.5880644 -10.307053 -11.060042 -4.3970985 -235.22541 0 34500 -235.22545 -235.22545 -3.4465208 -1.3654485 -0.63647934 -8.3376345 -235.22545 0 34600 -235.22567 -235.22567 -1.1080217 0.64481483 1.270819 -5.2396989 -235.22567 0 34700 -235.22569 -235.22569 2.7136331 1.7323121 1.4070929 5.0014943 -235.22569 0 34800 -235.22569 -235.22569 -3.3600128 -4.0691846 -4.3720289 -1.638825 -235.22569 0 34900 -235.2257 -235.2257 -1.3288537 -0.1889014 0.21016879 -4.0078285 -235.2257 0 35000 -235.22571 -235.22571 2.5600794 1.6652109 1.3698003 4.6452271 -235.22571 0 35100 -235.22572 -235.22572 -2.8303376 -3.4836087 -3.7593336 -1.2480704 -235.22572 0 35200 -235.22573 -235.22573 -1.0820096 0.033851674 0.42704911 -3.7069297 -235.22573 0 35300 -235.22574 -235.22574 2.3354529 1.4832923 1.2008704 4.3221958 -235.22574 0 35400 -235.22574 -235.22574 -2.3806356 -2.9640444 -3.2084743 -0.96938804 -235.22574 0 35500 -235.22575 -235.22575 -0.84453694 0.31359647 0.72511863 -3.5723259 -235.22575 0 35600 -235.22587 -235.22587 -11.78362 -13.829856 -14.76625 -6.7547545 -235.22587 0 35700 -235.22592 -235.22592 0.22465384 -0.21919366 -0.033020695 0.92617588 -235.22592 0 35800 -235.22592 -235.22592 0.78994638 0.34695901 1.2733267 0.74955345 -235.22592 0 35900 -235.22592 -235.22592 -0.086888073 -0.011877303 -0.16491158 -0.083875333 -235.22592 0 36000 -235.22592 -235.22592 -0.096742643 -0.083523132 -0.13428566 -0.072419135 -235.22592 0 36100 -235.22592 -235.22592 -0.055010387 -0.073669263 -0.077368796 -0.013993103 -235.22592 0 36200 -235.22592 -235.22592 -0.0076364602 -0.01265865 0.0016245675 -0.011875298 -235.22592 0 36201 -235.22592 -235.22592 0.0079538451 0.0040585553 0.020808371 -0.0010053911 -235.22592 0 Loop time of 1.13201 on 1 procs for 2041 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 = -235.21747226 -235.225924797 -235.225924797 Force two-norm initial, final = 1.20069 4.58291e-05 Force max component initial, final = 1.10798 4.46278e-05 Final line search alpha, max atom move = 1 4.46278e-05 Iterations, force evaluations = 2041 4081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48165 | 0.48165 | 0.48165 | 0.0 | 42.55 Neigh | 0.47319 | 0.47319 | 0.47319 | 0.0 | 41.80 Comm | 0.073293 | 0.073293 | 0.073293 | 0.0 | 6.47 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.03 Modify | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 0.16 Other | | 0.1017 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 2429 Dangerous builds = 2155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36201 -235.17748 -235.17748 384.92512 220.76037 251.94208 682.0729 -235.17748 0 36300 -235.193 -235.193 -34.685647 -42.172432 -44.205914 -17.678596 -235.193 0 36400 -235.1936 -235.1936 -11.357957 -3.7253307 -2.2807322 -28.067808 -235.1936 0 36500 -235.19399 -235.19399 13.126012 6.0803671 4.658471 28.639199 -235.19399 0 36600 -235.19499 -235.19499 -4.3397864 -8.954599 -10.131865 6.0671051 -235.19499 0 36700 -235.19506 -235.19506 4.3713632 6.5356388 7.1251756 -0.54672483 -235.19506 0 36800 -235.19511 -235.19511 -8.7530151 -7.9060489 -7.8419716 -10.511025 -235.19511 0 36900 -235.19516 -235.19516 -3.8503405 -7.387945 -8.3053276 4.1422513 -235.19516 0 37000 -235.19522 -235.19522 3.5371167 5.3026389 5.7818729 -0.4731617 -235.19522 0 37100 -235.19526 -235.19526 -7.3273269 -6.613605 -6.5611216 -8.8072539 -235.19526 0 37200 -235.19529 -235.19529 -3.2671183 -6.2673273 -7.0492907 3.5152631 -235.19529 0 37300 -235.19533 -235.19533 3.1846414 4.7411951 5.1664451 -0.35371593 -235.19533 0 37400 -235.19536 -235.19536 -6.4392393 -5.8162418 -5.7704842 -7.7309917 -235.19536 0 37500 -235.19539 -235.19539 -2.9097227 -5.5621598 -6.2572379 3.0902295 -235.19539 0 37600 -235.19541 -235.19541 2.730381 4.1148143 4.4923282 -0.41599935 -235.19541 0 37700 -235.19545 -235.19545 -2.4758073 -4.8082198 -5.4210977 2.8018956 -235.19545 0 37800 -235.19547 -235.19547 2.5204212 3.8332956 4.192917 -0.46494899 -235.19547 0 37900 -235.19549 -235.19549 -5.1267814 -4.5629514 -4.509661 -6.3077317 -235.19549 0 38000 -235.19551 -235.19551 -2.0620288 -4.1065137 -4.6444114 2.5648388 -235.19551 0 38100 -235.19553 -235.19553 2.4083575 3.6280161 3.9634624 -0.366406 -235.19553 0 38200 -235.19555 -235.19555 -4.6573319 -4.1068223 -4.0493112 -5.8158623 -235.19555 0 38300 -235.19556 -235.19556 -1.9794078 -3.8774863 -4.3782781 2.3175411 -235.19556 0 38400 -235.19558 -235.19558 2.4113904 3.4996894 3.8046198 -0.070137945 -235.19558 0 38500 -235.19559 -235.19559 -4.2556242 -3.7206463 -3.6596516 -5.3865748 -235.19559 0 38600 -235.1956 -235.1956 -1.8876102 -3.6625023 -4.1327024 2.1323742 -235.1956 0 38700 -235.19562 -235.19562 2.4045122 3.3820382 3.6602911 0.17120736 -235.19562 0 38800 -235.19563 -235.19563 -3.9019298 -3.3826819 -3.3195073 -5.0036003 -235.19563 0 38900 -235.19564 -235.19564 -1.7914731 -3.4614424 -3.9057812 1.9928043 -235.19564 0 39000 -235.19565 -235.19565 2.4283242 3.3091556 3.5651573 0.41065971 -235.19565 0 39100 -235.19566 -235.19566 -3.5192418 -3.0115495 -2.9448516 -4.6013242 -235.19566 0 39200 -235.19567 -235.19567 -1.6080035 -3.1874658 -3.6058506 1.9693058 -235.19567 0 39300 -235.19568 -235.19568 2.4892874 3.2859026 3.5222496 0.65971007 -235.19568 0 39400 -235.19569 -235.19569 -3.1951299 -2.6897978 -2.6180248 -4.2775672 -235.19569 0 39500 -235.1957 -235.1957 -1.4931701 -2.9788943 -3.3735964 1.8729804 -235.1957 0 39600 -235.19571 -235.19571 2.6130047 3.3367388 3.5582209 0.94405434 -235.19571 0 39700 -235.19572 -235.19572 -3.0166441 -2.4798711 -2.3965486 -4.1735126 -235.19572 0 39800 -235.19572 -235.19572 -1.4246196 -2.8250848 -3.1990784 1.7503042 -235.19572 0 39900 -235.19573 -235.19573 2.7468583 3.3974194 3.6034947 1.2396608 -235.19573 0 40000 -235.19574 -235.19574 -2.8779471 -2.3050793 -2.2104054 -4.1183567 -235.19574 0 40100 -235.19575 -235.19575 -1.4067526 -2.7089489 -3.0577176 1.5464087 -235.19575 0 40200 -235.19576 -235.19576 2.8811473 3.446397 3.6334117 1.5636331 -235.19576 0 40300 -235.19576 -235.19576 -2.7964062 -2.1715971 -2.0627016 -4.1549199 -235.19576 0 40400 -235.19577 -235.19577 -1.4195209 -2.6238583 -2.9486547 1.3139503 -235.19577 0 40500 -235.19597 -235.19597 -0.053707874 -0.032293475 -0.31506612 0.18623597 -235.19597 0 40600 -235.19598 -235.19598 0.42144976 0.48271602 0.37984697 0.4017863 -235.19598 0 40700 -235.19598 -235.19598 0.13352821 0.1365721 0.17737478 0.086637738 -235.19598 0 40800 -235.19598 -235.19598 0.17345498 0.53751816 0.17364795 -0.19080118 -235.19598 0 40900 -235.19598 -235.19598 0.49731039 -3.6107048 0.91030255 4.1923334 -235.19598 0 41000 -235.19651 -235.19651 -6.3055376 -5.6359005 -5.5400752 -7.7406373 -235.19651 0 41100 -235.19654 -235.19654 -2.6570673 -5.1724069 -5.8782044 3.0794093 -235.19654 0 41200 -235.19682 -235.19682 -7.4573243 -8.4679288 -8.8138651 -5.0901791 -235.19682 0 41201 -235.19682 -235.19682 -3.3010526 -5.4717759 -6.0565978 1.6252157 -235.19682 0 Loop time of 3.20814 on 1 procs for 5000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.177481888 -235.196821525 -235.19682167 Force two-norm initial, final = 1.65094 0.0212189 Force max component initial, final = 1.46301 0.013004 Final line search alpha, max atom move = 0.204658 0.00266136 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2056 | 1.2056 | 1.2056 | 0.0 | 37.58 Neigh | 1.5066 | 1.5066 | 1.5066 | 0.0 | 46.96 Comm | 0.21813 | 0.21813 | 0.21813 | 0.0 | 6.80 Output | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.03 Modify | 0.0044625 | 0.0044625 | 0.0044625 | 0.0 | 0.14 Other | | 0.2725 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 7616 Dangerous builds = 6834 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41201 -235.18015 -235.18015 341.92094 224.34957 248.7703 552.64295 -235.18015 0 41300 -235.19358 -235.19358 -26.020481 -23.44108 -23.17195 -31.448413 -235.19358 0 41400 -235.19391 -235.19391 -8.6134505 -16.834671 -18.671956 9.6662754 -235.19391 0 41500 -235.1941 -235.1941 7.0267767 10.58076 11.400939 -0.90136942 -235.1941 0 41600 -235.19432 -235.19432 7.1786858 3.8673461 3.2789159 14.389795 -235.19432 0 41700 -235.19439 -235.19439 -9.7941352 -11.932343 -12.474943 -4.9751204 -235.19439 0 41800 -235.19444 -235.19444 -3.9778882 -1.4542934 -0.99181692 -9.4875542 -235.19444 0 41900 -235.19448 -235.19448 4.6666768 2.533442 2.1592247 9.3073639 -235.19448 0 42000 -235.19451 -235.19451 -6.5282477 -7.9529023 -8.3131576 -3.3186831 -235.19451 0 42100 -235.19453 -235.19453 -2.810129 -1.0058221 -0.67789114 -6.7466737 -235.19453 0 42200 -235.19455 -235.19455 3.4290407 2.0610866 1.8264173 6.3996183 -235.19455 0 42300 -235.19456 -235.19456 -4.4657408 -5.4021139 -5.641018 -2.3540905 -235.19456 0 42400 -235.19458 -235.19458 -1.7008768 -0.35381059 -0.1054491 -4.6433708 -235.19458 0 42500 -235.19459 -235.19459 2.9217388 1.8641401 1.6860109 5.2150654 -235.19459 0 42600 -235.1946 -235.1946 -3.0774228 -3.8564102 -4.0479203 -1.3279378 -235.1946 0 42700 -235.1946 -235.1946 -1.0479952 0.15630434 0.38345508 -3.683745 -235.1946 0 42800 -235.19461 -235.19461 2.3604537 1.4111531 1.2484001 4.421808 -235.19461 0 42900 -235.19462 -235.19462 -2.1136341 -2.7327017 -2.8811977 -0.72700295 -235.19462 0 43000 -235.19469 -235.19469 -4.3067092 -3.588729 -3.4987122 -5.8326864 -235.19469 0 43100 -235.19475 -235.19475 -2.174199 0.1448988 -0.11954771 -6.5479482 -235.19475 0 43200 -235.19475 -235.19475 -0.013100513 -0.015397902 -0.058270053 0.034366415 -235.19475 0 43300 -235.19475 -235.19475 -0.037428135 -0.05127885 -0.042271796 -0.018733761 -235.19475 0 43400 -235.19475 -235.19475 -0.10670555 0.006555957 -0.1314833 -0.19518929 -235.19475 0 43500 -235.19475 -235.19475 -0.010444943 -0.0019694905 -0.01846169 -0.010903648 -235.19475 0 43528 -235.19475 -235.19475 -0.0044476041 0.00031948028 -0.011217343 -0.0024449491 -235.19475 0 Loop time of 1.42394 on 1 procs for 2327 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.180153428 -235.194750483 -235.194750483 Force two-norm initial, final = 1.4001 3.10712e-05 Force max component initial, final = 1.18635 2.40907e-05 Final line search alpha, max atom move = 1 2.40907e-05 Iterations, force evaluations = 2327 4654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5703 | 0.5703 | 0.5703 | 0.0 | 40.05 Neigh | 0.63129 | 0.63129 | 0.63129 | 0.0 | 44.33 Comm | 0.095445 | 0.095445 | 0.095445 | 0.0 | 6.70 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.03 Modify | 0.0022328 | 0.0022328 | 0.0022328 | 0.0 | 0.16 Other | | 0.1243 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3098 Dangerous builds = 2775 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43528 -235.19392 -235.19392 277.72203 198.20121 232.75417 402.21073 -235.19392 0 43600 -235.19627 -235.19627 -9.8379113 -8.9077146 -8.8763453 -11.729674 -235.19627 0 43700 -235.19632 -235.19632 -2.9390956 -5.945521 -6.3045678 3.4328019 -235.19632 0 43800 -235.19634 -235.19634 2.4941326 3.9195294 4.0913683 -0.52849971 -235.19634 0 43900 -235.19641 -235.19641 -5.2833478 0.13142435 0.69322348 -16.674691 -235.19641 0 44000 -235.19653 -235.19653 -1.9960679 -1.995869 -2.17548 -1.8168546 -235.19653 0 44100 -235.19654 -235.19654 -0.97528053 -1.0238429 -0.74623227 -1.1557664 -235.19654 0 44200 -235.19654 -235.19654 0.31445001 0.25206748 0.33809298 0.35318957 -235.19654 0 44300 -235.19654 -235.19654 -0.37505537 -0.31638965 -0.44589315 -0.36288331 -235.19654 0 44400 -235.19654 -235.19654 -0.048449053 -0.040030503 -0.059169701 -0.046146957 -235.19654 0 44500 -235.19654 -235.19654 0.0013349242 0.00098571142 0.0020750711 0.0009439901 -235.19654 0 44589 -235.19654 -235.19654 2.1349783e-05 3.0485748e-05 3.2717503e-05 8.4609901e-07 -235.19654 0 Loop time of 0.481772 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 = -235.193915279 -235.196538426 -235.196538426 Force two-norm initial, final = 1.09028 3.83801e-07 Force max component initial, final = 0.863847 7.02859e-08 Final line search alpha, max atom move = 0.5 3.51429e-08 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24359 | 0.24359 | 0.24359 | 0.0 | 50.56 Neigh | 0.15469 | 0.15469 | 0.15469 | 0.0 | 32.11 Comm | 0.029444 | 0.029444 | 0.029444 | 0.0 | 6.11 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.19 Other | | 0.05296 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 737 Dangerous builds = 633 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44589 -235.19702 -235.19702 280.86704 212.80653 235.52174 394.27286 -235.19702 0 44600 -235.19885 -235.19885 22.945451 53.63385 35.247311 -20.044809 -235.19885 0 44700 -235.19931 -235.19931 1.5012622 0.83033005 0.58852061 3.0849358 -235.19931 0 44800 -235.19934 -235.19934 1.3751718 1.1746141 1.1005923 1.8503089 -235.19934 0 44900 -235.19935 -235.19935 0.83750088 0.52073489 1.2716752 0.72009256 -235.19935 0 45000 -235.19935 -235.19935 -3.3362417 0.39899715 -6.3153123 -4.09241 -235.19935 0 45100 -235.19935 -235.19935 -0.030016814 0.008809533 -0.093356925 -0.0055030504 -235.19935 0 45200 -235.19935 -235.19935 -0.01656911 0.010892 -0.014049602 -0.046549728 -235.19935 0 45300 -235.19935 -235.19935 -0.001512329 0.0028002256 -0.0024665832 -0.0048706294 -235.19935 0 45400 -235.19935 -235.19935 -0.0024757642 -0.0027533227 -0.0036173735 -0.0010565963 -235.19935 0 45422 -235.19935 -235.19935 -0.00047551973 0.0013048321 -1.6737614e-05 -0.0027146536 -235.19935 0 Loop time of 0.308932 on 1 procs for 833 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197023594 -235.199352605 -235.199352605 Force two-norm initial, final = 1.09233 6.86921e-06 Force max component initial, final = 0.847109 5.83309e-06 Final line search alpha, max atom move = 1 5.83309e-06 Iterations, force evaluations = 833 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19185 | 0.19185 | 0.19185 | 0.0 | 62.10 Neigh | 0.057436 | 0.057436 | 0.057436 | 0.0 | 18.59 Comm | 0.017091 | 0.017091 | 0.017091 | 0.0 | 5.53 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.04 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.24 Other | | 0.04167 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 268 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45422 -235.20072 -235.20072 264.20176 207.78744 221.81787 362.99996 -235.20072 0 45500 -235.20252 -235.20252 0.17917164 4.8727341 -7.9102933 3.5750741 -235.20252 0 45600 -235.20256 -235.20256 -1.3003052 -1.5362443 -1.5453378 -0.81933349 -235.20256 0 45700 -235.20257 -235.20257 0.53507329 0.27610591 0.2684635 1.0606504 -235.20257 0 45800 -235.20258 -235.20258 -0.0090193784 0.06190405 -0.022966102 -0.065996084 -235.20258 0 45900 -235.20258 -235.20258 -0.012578372 0.080113228 -0.028768094 -0.089080251 -235.20258 0 46000 -235.20258 -235.20258 0.12750035 0.10758847 0.15331677 0.12159581 -235.20258 0 46100 -235.20258 -235.20258 -0.0010226682 -0.0021512852 -0.0025834436 0.0016667241 -235.20258 0 46192 -235.20258 -235.20258 -3.3420326e-09 1.2781211e-06 -1.1975874e-06 -9.0559708e-08 -235.20258 0 Loop time of 0.289617 on 1 procs for 770 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 = -235.200720851 -235.202583642 -235.202583642 Force two-norm initial, final = 1.0218 9.70839e-09 Force max component initial, final = 0.780201 2.74796e-09 Final line search alpha, max atom move = 0.5 1.37398e-09 Iterations, force evaluations = 770 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17572 | 0.17572 | 0.17572 | 0.0 | 60.67 Neigh | 0.058553 | 0.058553 | 0.058553 | 0.0 | 20.22 Comm | 0.016226 | 0.016226 | 0.016226 | 0.0 | 5.60 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.22 Other | | 0.03839 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 282 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46192 -235.20444 -235.20444 229.49867 185.12652 193.2659 310.1036 -235.20444 0 46200 -235.20545 -235.20545 -7.0926375 -10.316912 -10.298521 -0.66247885 -235.20545 0 46300 -235.20571 -235.20571 -0.51283054 -2.0500406 -2.0534859 2.5650349 -235.20571 0 46400 -235.20573 -235.20573 -0.52537783 -0.76848256 -0.98842674 0.18077582 -235.20573 0 46500 -235.20574 -235.20574 0.1910301 0.26976531 0.32894909 -0.025624095 -235.20574 0 46600 -235.20574 -235.20574 -1.9658839e-05 0.00053874036 -0.0022482075 0.0016504906 -235.20574 0 46700 -235.20574 -235.20574 0.00019446399 -0.0005011809 0.00085912186 0.00022545101 -235.20574 0 46800 -235.20574 -235.20574 0.00044678877 0.00018965548 0.00087276404 0.00027794679 -235.20574 0 46900 -235.20574 -235.20574 0.00078699303 0.00060464097 0.001247387 0.00050895109 -235.20574 0 46957 -235.20574 -235.20574 2.8394312e-07 -3.1701365e-05 -2.0398769e-05 5.2951963e-05 -235.20574 0 Loop time of 0.463333 on 1 procs for 765 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204442306 -235.20574077 -235.20574077 Force two-norm initial, final = 0.884166 1.55004e-07 Force max component initial, final = 0.666734 1.13865e-07 Final line search alpha, max atom move = 1 1.13865e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32447 | 0.32447 | 0.32447 | 0.0 | 70.03 Neigh | 0.059144 | 0.059144 | 0.059144 | 0.0 | 12.76 Comm | 0.014702 | 0.014702 | 0.014702 | 0.0 | 3.17 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.15 Other | | 0.06421 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 228 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46957 -235.20771 -235.20771 179.19201 147.48607 151.88285 238.20712 -235.20771 0 47000 -235.20808 -235.20808 15.32328 7.8208831 7.8260546 30.322904 -235.20808 0 47100 -235.20827 -235.20827 -12.21516 -15.251023 -15.240067 -6.1543892 -235.20827 0 47200 -235.20832 -235.20832 -3.7079489 -1.1633416 -1.1676472 -8.7928579 -235.20832 0 47300 -235.20835 -235.20835 4.0392433 2.429544 2.4322858 7.2559 -235.20835 0 47400 -235.20843 -235.20843 -1.0728852 -0.59665703 -0.70213923 -1.9198595 -235.20843 0 47500 -235.20844 -235.20844 -0.49349744 -0.38477722 -0.52239444 -0.57332068 -235.20844 0 47600 -235.20844 -235.20844 0.168747 0.015419341 0.27491237 0.21590928 -235.20844 0 47700 -235.20844 -235.20844 -0.02113347 0.012078156 0.0072016489 -0.082680214 -235.20844 0 47800 -235.20844 -235.20844 -0.036105407 -0.070549651 -0.054157045 0.016390475 -235.20844 0 47900 -235.20844 -235.20844 -0.036970502 -0.039800629 -0.048409922 -0.022700956 -235.20844 0 48000 -235.20844 -235.20844 -0.01104802 -0.020350666 0.0068772798 -0.019670675 -235.20844 0 48056 -235.20844 -235.20844 0.023326888 0.023634053 0.022078897 0.024267712 -235.20844 0 Loop time of 0.466208 on 1 procs for 1099 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 = -235.207709355 -235.208444852 -235.208444852 Force two-norm initial, final = 0.687938 8.99223e-05 Force max component initial, final = 0.512302 5.21982e-05 Final line search alpha, max atom move = 1 5.21982e-05 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24275 | 0.24275 | 0.24275 | 0.0 | 52.07 Neigh | 0.1433 | 0.1433 | 0.1433 | 0.0 | 30.74 Comm | 0.028 | 0.028 | 0.028 | 0.0 | 6.01 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.03 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.20 Other | | 0.05106 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 760 Dangerous builds = 689 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48056 -235.20995 -235.20995 112.67555 95.834868 94.470036 147.72176 -235.20995 0 48100 -235.2101 -235.2101 -12.503621 -11.463325 -11.459506 -14.588033 -235.2101 0 48200 -235.21017 -235.21017 -2.9731949 -6.3743195 -6.3748956 3.8296304 -235.21017 0 48300 -235.21019 -235.21019 2.5063328 3.6247753 3.6248672 0.26935599 -235.21019 0 48400 -235.2102 -235.2102 -2.8537476 -2.190989 -2.1900176 -4.1802363 -235.2102 0 48500 -235.21023 -235.21023 5.876307 9.0179212 10.061486 -1.4504863 -235.21023 0 48600 -235.21024 -235.21024 0.22107826 -0.092060923 -0.012549045 0.76784476 -235.21024 0 48700 -235.21024 -235.21024 0.020366773 -0.0013933224 0.02044188 0.042051761 -235.21024 0 48800 -235.21024 -235.21024 0.001409203 0.0022561255 0.0030231337 -0.0010516501 -235.21024 0 48900 -235.21024 -235.21024 0.0036809671 0.01342822 -0.004084543 0.0016992244 -235.21024 0 49000 -235.21024 -235.21024 0.0019686236 -0.0045084138 0.0069797179 0.0034345668 -235.21024 0 49100 -235.21024 -235.21024 0.0011399893 0.0022188591 2.0455263e-05 0.0011806536 -235.21024 0 49200 -235.21024 -235.21024 -1.2966294e-05 -0.00020460572 0.00053806513 -0.00037235829 -235.21024 0 49264 -235.21024 -235.21024 2.4942446e-06 2.0660108e-06 1.5940066e-06 3.8227164e-06 -235.21024 0 Loop time of 0.478482 on 1 procs for 1208 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 = -235.209954276 -235.210235515 -235.210235515 Force two-norm initial, final = 0.431442 1.33202e-08 Force max component initial, final = 0.31777 8.22395e-09 Final line search alpha, max atom move = 1 8.22395e-09 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25997 | 0.25997 | 0.25997 | 0.0 | 54.33 Neigh | 0.13426 | 0.13426 | 0.13426 | 0.0 | 28.06 Comm | 0.028411 | 0.028411 | 0.028411 | 0.0 | 5.94 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.04 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.21 Other | | 0.05468 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 682 Dangerous builds = 614 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49264 -235.21044 -235.21044 13.99739 12.094339 11.600145 18.297686 -235.21044 0 49300 -235.21045 -235.21045 0.64437102 0.66402173 0.62506115 0.64403018 -235.21045 0 49400 -235.21045 -235.21045 -0.005045523 0.00074301046 -0.018744937 0.0028653577 -235.21045 0 49492 -235.21045 -235.21045 0.010379353 0.014082332 0.0063618553 0.010693873 -235.21045 0 Loop time of 0.0651791 on 1 procs for 228 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.210443683 -235.210448 -235.210448 Force two-norm initial, final = 0.0535837 4.22203e-05 Force max component initial, final = 0.0393665 3.02977e-05 Final line search alpha, max atom move = 1 3.02977e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048399 | 0.048399 | 0.048399 | 0.0 | 74.26 Neigh | 0.003262 | 0.003262 | 0.003262 | 0.0 | 5.00 Comm | 0.0031383 | 0.0031383 | 0.0031383 | 0.0 | 4.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.04 Modify | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.32 Other | | 0.01014 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5812 ave 5812 max 5812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5812 Ave neighs/atom = 50.1034 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49492 -235.20887 -235.20887 -92.557589 -80.05657 -77.446845 -120.16935 -235.20887 0 49500 -235.20901 -235.20901 -5.5878479 -11.767104 -8.3006657 3.3042259 -235.20901 0 49600 -235.20904 -235.20904 1.1411397 0.76566235 0.76617232 1.8915845 -235.20904 0 49700 -235.20905 -235.20905 0.043205623 0.12887052 0.033680023 -0.03293368 -235.20905 0 49800 -235.20905 -235.20905 0.04793871 0.034443602 -0.06507056 0.17444309 -235.20905 0 49900 -235.20905 -235.20905 -0.0080604939 0.00020168232 -0.0018920163 -0.022491148 -235.20905 0 50000 -235.20905 -235.20905 0.0010387357 0.001023353 0.0011020411 0.00099081288 -235.20905 0 50049 -235.20905 -235.20905 -6.7667009e-05 -0.00012337894 -8.4247223e-05 4.6251367e-06 -235.20905 0 Loop time of 0.18844 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208865697 -235.209047059 -235.209047059 Force two-norm initial, final = 0.353803 3.45635e-07 Force max component initial, final = 0.258542 2.6543e-07 Final line search alpha, max atom move = 1 2.6543e-07 Iterations, force evaluations = 557 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12683 | 0.12683 | 0.12683 | 0.0 | 67.30 Neigh | 0.023208 | 0.023208 | 0.023208 | 0.0 | 12.32 Comm | 0.010111 | 0.010111 | 0.010111 | 0.0 | 5.37 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.06 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.28 Other | | 0.02766 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5812 ave 5812 max 5812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5812 Ave neighs/atom = 50.1034 Neighbor list builds = 116 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50049 -235.20592 -235.20592 -169.19356 -141.36607 -146.05114 -220.16347 -235.20592 0 50100 -235.20648 -235.20648 -5.4066568 -4.5875655 -4.5798953 -7.0525095 -235.20648 0 50200 -235.20651 -235.20651 -0.13413523 -0.42906601 -0.45306154 0.47972186 -235.20651 0 50300 -235.20652 -235.20652 -0.046356984 -0.20699935 0.065076147 0.0028522548 -235.20652 0 50400 -235.20652 -235.20652 0.032879205 0.012950149 0.068085688 0.017601778 -235.20652 0 50500 -235.20652 -235.20652 0.049955069 0.04243134 0.031958683 0.075475183 -235.20652 0 50600 -235.20652 -235.20652 -0.0057696263 -0.0020742778 -0.005377323 -0.0098572781 -235.20652 0 50700 -235.20652 -235.20652 0.0015434135 -0.00035161664 0.0018828647 0.0030989924 -235.20652 0 50800 -235.20652 -235.20652 4.1548065e-05 -0.00033715073 -0.00010981642 0.00057161134 -235.20652 0 50900 -235.20652 -235.20652 -2.9155543e-09 5.9668779e-09 -7.9311914e-09 -6.7823493e-09 -235.20652 0 50957 -235.20652 -235.20652 6.7775275e-09 1.3029967e-08 -1.967506e-08 2.6977675e-08 -235.20652 0 Loop time of 0.283494 on 1 procs for 908 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 = -235.205918313 -235.206515153 -235.206515153 Force two-norm initial, final = 0.646766 7.90814e-11 Force max component initial, final = 0.473625 5.80285e-11 Final line search alpha, max atom move = 1 5.80285e-11 Iterations, force evaluations = 908 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19508 | 0.19508 | 0.19508 | 0.0 | 68.81 Neigh | 0.03079 | 0.03079 | 0.03079 | 0.0 | 10.86 Comm | 0.014871 | 0.014871 | 0.014871 | 0.0 | 5.25 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.05 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.27 Other | | 0.04186 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5812 ave 5812 max 5812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5812 Ave neighs/atom = 50.1034 Neighbor list builds = 156 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50957 -235.20232 -235.20232 -224.88354 -184.87719 -194.09483 -295.67862 -235.20232 0 51000 -235.20329 -235.20329 -10.292807 -7.5576764 -12.439911 -10.880832 -235.20329 0 51100 -235.20332 -235.20332 -2.0098918 -4.5062035 -4.5561384 3.0326664 -235.20332 0 51200 -235.20334 -235.20334 2.5424752 3.7266915 3.7527996 0.1479346 -235.20334 0 51300 -235.20335 -235.20335 -3.357043 -2.793599 -2.7878439 -4.4896862 -235.20335 0 51400 -235.20336 -235.20336 -1.4276003 -3.0438471 -3.0764595 1.8375058 -235.20336 0 51500 -235.20337 -235.20337 3.1410253 3.7039325 3.7194911 1.9996523 -235.20337 0 51600 -235.20338 -235.20338 -2.8462053 -1.9918808 -1.97965 -4.5670853 -235.20338 0 51700 -235.20344 -235.20344 -0.96661153 -1.1684759 -2.1564634 0.42510472 -235.20344 0 51800 -235.20345 -235.20345 -0.17921523 -0.17190435 -0.17163795 -0.19410339 -235.20345 0 51900 -235.20345 -235.20345 0.05009854 0.13741339 0.060676236 -0.047794009 -235.20345 0 52000 -235.20345 -235.20345 0.092090532 0.066912206 0.02221214 0.18714725 -235.20345 0 52100 -235.20345 -235.20345 0.023148878 0.033480895 0.00651768 0.02944806 -235.20345 0 52200 -235.20345 -235.20345 0.024917502 0.0036830909 -0.0053987287 0.076468143 -235.20345 0 52259 -235.20345 -235.20345 -0.025330056 -0.006503094 -0.044127541 -0.025359533 -235.20345 0 Loop time of 0.660928 on 1 procs for 1302 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 = -235.202318363 -235.203445252 -235.203445252 Force two-norm initial, final = 0.861335 0.00011788 Force max component initial, final = 0.635946 9.48926e-05 Final line search alpha, max atom move = 1 9.48926e-05 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30196 | 0.30196 | 0.30196 | 0.0 | 45.69 Neigh | 0.24049 | 0.24049 | 0.24049 | 0.0 | 36.39 Comm | 0.04175 | 0.04175 | 0.04175 | 0.0 | 6.32 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.03 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.18 Other | | 0.07535 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5812 ave 5812 max 5812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5812 Ave neighs/atom = 50.1034 Neighbor list builds = 1128 Dangerous builds = 1012 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52259 -235.19854 -235.19854 -261.74709 -210.25586 -227.0351 -347.95033 -235.19854 0 52300 -235.1993 -235.1993 34.434947 28.315617 28.240392 46.748833 -235.1993 0 52400 -235.19982 -235.19982 -19.615384 -24.714305 -25.008039 -9.1238083 -235.19982 0 52500 -235.19994 -235.19994 -6.3538627 -2.956171 -2.815447 -13.28997 -235.19994 0 52600 -235.2 -235.2 6.9926485 5.5554072 5.5154311 9.9071072 -235.2 0 52700 -235.20003 -235.20003 -6.0987238 -7.5684317 -7.6565108 -3.0712291 -235.20003 0 52800 -235.20005 -235.20005 -2.6037608 -0.7504123 -0.670361 -6.3905092 -235.20005 0 52900 -235.20006 -235.20006 3.3150371 1.9874682 1.9369331 6.0207099 -235.20006 0 53000 -235.20016 -235.20016 -1.9651692 -1.8275531 -1.8294097 -2.2385448 -235.20016 0 53100 -235.20019 -235.20019 -0.2507657 -0.82427684 0.030159916 0.041819812 -235.20019 0 53200 -235.20019 -235.20019 0.5207168 1.0124321 0.1966365 0.35308185 -235.20019 0 53300 -235.20019 -235.20019 0.24127138 0.064013938 0.30481639 0.35498381 -235.20019 0 53327 -235.20019 -235.20019 -0.00060277581 -0.0010192106 -0.003180873 0.0023917562 -235.20019 0 Loop time of 0.634857 on 1 procs for 1068 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 = -235.198538606 -235.200191109 -235.200191109 Force two-norm initial, final = 1.00475 1.95198e-05 Force max component initial, final = 0.748167 6.83809e-06 Final line search alpha, max atom move = 1 6.83809e-06 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24737 | 0.24737 | 0.24737 | 0.0 | 38.96 Neigh | 0.28885 | 0.28885 | 0.28885 | 0.0 | 45.50 Comm | 0.042803 | 0.042803 | 0.042803 | 0.0 | 6.74 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.15 Other | | 0.05476 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5812 ave 5812 max 5812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5812 Ave neighs/atom = 50.1034 Neighbor list builds = 1434 Dangerous builds = 1371 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53327 -235.19514 -235.19514 -277.59702 -214.89545 -242.78032 -375.11529 -235.19514 0 53400 -235.19628 -235.19628 -22.62162 -10.501539 -9.4967328 -47.866587 -235.19628 0 53500 -235.19677 -235.19677 15.667497 12.365479 12.184926 22.452085 -235.19677 0 53600 -235.19691 -235.19691 -11.447189 -14.625545 -14.98998 -4.7260414 -235.19691 0 53700 -235.19697 -235.19697 -3.9668944 -1.2480613 -1.0098601 -9.6427619 -235.19697 0 53800 -235.19701 -235.19701 4.9009342 3.0312907 2.889728 8.7817838 -235.19701 0 53900 -235.19703 -235.19703 -5.7664855 -7.0872424 -7.2463612 -2.9658529 -235.19703 0 54000 -235.19705 -235.19705 -2.5028192 -0.73630364 -0.58163001 -6.1905239 -235.19705 0 54100 -235.19718 -235.19718 1.3264826 0.85177683 0.82182678 2.3058442 -235.19718 0 54200 -235.19721 -235.19721 -1.8240888 -1.1006451 -1.4117558 -2.9598656 -235.19721 0 54300 -235.19721 -235.19721 -0.30864625 -0.41849006 -0.14584806 -0.36160064 -235.19721 0 54400 -235.19721 -235.19721 0.03444332 0.041011112 0.037838101 0.024480746 -235.19721 0 54500 -235.19721 -235.19721 0.017753617 0.014809079 0.02784036 0.010611412 -235.19721 0 54600 -235.19721 -235.19721 0.029200939 0.017171614 0.034611537 0.035819665 -235.19721 0 54700 -235.19721 -235.19721 0.03769273 0.070060334 0.014446613 0.028571244 -235.19721 0 54800 -235.19721 -235.19721 -0.058034444 -0.10120986 -0.026302412 -0.046591058 -235.19721 0 54900 -235.19721 -235.19721 -0.081155519 -0.022254073 -0.070855126 -0.15035736 -235.19721 0 55000 -235.19721 -235.19721 -0.044329102 -0.086325319 -0.040689267 -0.00597272 -235.19721 0 55024 -235.19721 -235.19721 -0.013212024 -0.016548612 -0.0071183477 -0.015969112 -235.19721 0 Loop time of 0.804991 on 1 procs for 1697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195138904 -235.197211606 -235.197211606 Force two-norm initial, final = 1.06963 7.36293e-05 Force max component initial, final = 0.806315 3.55583e-05 Final line search alpha, max atom move = 1 3.55583e-05 Iterations, force evaluations = 1697 3394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37669 | 0.37669 | 0.37669 | 0.0 | 46.79 Neigh | 0.29297 | 0.29297 | 0.29297 | 0.0 | 36.39 Comm | 0.051474 | 0.051474 | 0.051474 | 0.0 | 6.39 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.03 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.18 Other | | 0.08214 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5812 ave 5812 max 5812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5812 Ave neighs/atom = 50.1034 Neighbor list builds = 1486 Dangerous builds = 1430 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55024 -235.19276 -235.19276 -271.49709 -197.40368 -240.21648 -376.8711 -235.19276 0 55100 -235.194 -235.194 -10.668811 -24.776312 -27.253858 20.023736 -235.194 0 55200 -235.19447 -235.19447 8.7606478 14.229268 15.323163 -3.270487 -235.19447 0 55300 -235.19466 -235.19466 -13.318991 -11.715424 -11.5649 -16.67665 -235.19466 0 55400 -235.19476 -235.19476 -5.2158246 -9.553097 -10.345347 4.2509706 -235.19476 0 55500 -235.19482 -235.19482 3.5704774 5.6854009 6.1017826 -1.0757514 -235.19482 0 55600 -235.19486 -235.19486 -6.6216811 -5.864859 -5.798817 -8.2013673 -235.19486 0 55700 -235.19488 -235.19488 -2.2907852 -4.7963376 -5.2486458 3.1726277 -235.19488 0 55800 -235.19504 -235.19504 -13.186542 -16.817905 -17.575429 -5.1662913 -235.19504 0 55900 -235.19506 -235.19506 -7.776634 -6.2416305 -6.0526327 -11.035639 -235.19506 0 56000 -235.19508 -235.19508 1.2013254 2.1910936 0.99534697 0.41753553 -235.19508 0 56100 -235.19509 -235.19509 1.2580337 1.1567722 1.8051855 0.81214349 -235.19509 0 56200 -235.19509 -235.19509 -0.15090146 0.26932562 -0.36347525 -0.35855474 -235.19509 0 56300 -235.19509 -235.19509 -0.00019308479 -0.00015995433 -0.0009028581 0.00048355805 -235.19509 0 56400 -235.19509 -235.19509 -0.00019439835 -0.00085559008 0.0010141244 -0.00074172932 -235.19509 0 56500 -235.19509 -235.19509 -0.00019166568 -0.00015998842 -0.00013074705 -0.00028426157 -235.19509 0 56600 -235.19509 -235.19509 -1.2214821e-09 2.1767645e-07 4.3309866e-08 -2.6465076e-07 -235.19509 0 56694 -235.19509 -235.19509 1.8816507e-08 1.0970401e-08 3.6463178e-08 9.0159435e-09 -235.19509 0 Loop time of 0.835385 on 1 procs for 1670 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 = -235.192764387 -235.195086175 -235.195086175 Force two-norm initial, final = 1.05383 8.45474e-11 Force max component initial, final = 0.8098 7.83311e-11 Final line search alpha, max atom move = 1 7.83311e-11 Iterations, force evaluations = 1670 3336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38059 | 0.38059 | 0.38059 | 0.0 | 45.56 Neigh | 0.31654 | 0.31654 | 0.31654 | 0.0 | 37.89 Comm | 0.053863 | 0.053863 | 0.053863 | 0.0 | 6.45 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.03 Modify | 0.0014787 | 0.0014787 | 0.0014787 | 0.0 | 0.18 Other | | 0.08268 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 1598 Dangerous builds = 1490 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56694 -235.19214 -235.19214 -242.50213 -157.01364 -217.55183 -352.94093 -235.19214 0 56700 -235.1925 -235.1925 -32.737408 -12.667617 -16.000659 -69.543948 -235.1925 0 56800 -235.19423 -235.19423 8.1156927 4.5951525 3.8561939 15.895732 -235.19423 0 56900 -235.19431 -235.19431 -9.726439 -11.805355 -12.497911 -4.8760508 -235.19431 0 57000 -235.19435 -235.19435 -3.9171838 -1.5546042 -1.0074307 -9.1895166 -235.19435 0 57100 -235.19439 -235.19439 4.3473822 2.4999842 2.1134526 8.4287097 -235.19439 0 57200 -235.19442 -235.19442 -5.9903832 -7.246309 -7.6651841 -3.0596564 -235.19442 0 57300 -235.19444 -235.19444 -2.7344759 -1.0205419 -0.62335909 -6.5595268 -235.19444 0 57400 -235.19446 -235.19446 17.006875 16.350641 16.479849 18.190133 -235.19446 0 57500 -235.19463 -235.19463 -3.2512762 -4.9849927 -5.5236871 0.75485115 -235.19463 0 57600 -235.19464 -235.19464 0.48927143 0.22446609 0.52576876 0.71757944 -235.19464 0 57700 -235.19465 -235.19465 -1.0125305 -1.2412211 -0.92383071 -0.87253968 -235.19465 0 57800 -235.19465 -235.19465 0.04316374 0.11305446 -0.038541318 0.05497808 -235.19465 0 57900 -235.19465 -235.19465 0.057960888 0.17617401 0.045910852 -0.048202193 -235.19465 0 58000 -235.19465 -235.19465 0.017838935 0.02624385 0.015072184 0.01220077 -235.19465 0 58100 -235.19465 -235.19465 0.41389007 0.3068338 0.52580706 0.40902936 -235.19465 0 58200 -235.19465 -235.19465 0.014990806 0.010460131 0.037334077 -0.002821791 -235.19465 0 58300 -235.19465 -235.19465 0.017569598 -0.020702411 0.068484559 0.0049266457 -235.19465 0 58400 -235.19465 -235.19465 0.019875814 0.037133008 0.020633288 0.0018611449 -235.19465 0 58500 -235.19465 -235.19465 0.0037908256 -0.039323215 0.053406979 -0.0027112873 -235.19465 0 58600 -235.19465 -235.19465 -0.014501652 -0.031706565 0.0091496648 -0.020948057 -235.19465 0 58700 -235.19465 -235.19465 -0.026712709 -0.022687856 -0.028672608 -0.028777663 -235.19465 0 58733 -235.19465 -235.19465 0.0064710443 0.0036464645 0.0072610666 0.008505602 -235.19465 0 Loop time of 0.896338 on 1 procs for 2039 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192141688 -235.194646505 -235.194646505 Force two-norm initial, final = 0.956307 2.53316e-05 Force max component initial, final = 0.758101 1.82705e-05 Final line search alpha, max atom move = 1 1.82705e-05 Iterations, force evaluations = 2039 4077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45483 | 0.45483 | 0.45483 | 0.0 | 50.74 Neigh | 0.28464 | 0.28464 | 0.28464 | 0.0 | 31.76 Comm | 0.05536 | 0.05536 | 0.05536 | 0.0 | 6.18 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.04 Modify | 0.0018098 | 0.0018098 | 0.0018098 | 0.0 | 0.20 Other | | 0.09932 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 1384 Dangerous builds = 1227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58733 -235.20021 -235.20021 -301.15668 -170.3776 -231.20497 -501.88747 -235.20021 0 58800 -235.21001 -235.21001 -15.646779 -33.788708 -39.522519 26.370891 -235.21001 0 58900 -235.21106 -235.21106 14.015472 22.949409 26.020795 -6.9237866 -235.21106 0 59000 -235.21166 -235.21166 -25.741797 -22.500332 -21.93345 -32.79161 -235.21166 0 59100 -235.21224 -235.21224 -14.405477 -26.334219 -30.007091 13.12488 -235.21224 0 59200 -235.21307 -235.21307 -4.5145459 -1.9424149 -1.2428092 -10.358414 -235.21307 0 59300 -235.21311 -235.21311 4.9887288 2.8835715 2.3285033 9.7541116 -235.21311 0 59400 -235.21315 -235.21315 -7.5219474 -9.0487955 -9.6138899 -3.9031568 -235.21315 0 59500 -235.21318 -235.21318 -3.627853 -1.4940662 -0.91151844 -8.4779744 -235.21318 0 59600 -235.21321 -235.21321 4.2600504 2.445116 1.9685239 8.3665113 -235.21321 0 59700 -235.21324 -235.21324 -6.5937628 -7.9326416 -8.4264332 -3.4222136 -235.21324 0 59800 -235.21326 -235.21326 -3.2353401 -1.3311386 -0.81053875 -7.564343 -235.21326 0 59900 -235.21328 -235.21328 3.89329 2.3391156 1.9359775 7.4047768 -235.21328 0 60000 -235.21331 -235.21331 -5.8149253 -6.9584669 -7.3815669 -3.1047419 -235.21331 0 60100 -235.21333 -235.21333 -3.0136245 -1.215814 -0.72378423 -7.1012751 -235.21333 0 60200 -235.21335 -235.21335 3.640543 2.3214703 1.9840516 6.6161073 -235.21335 0 60300 -235.21336 -235.21336 -5.228815 -6.2338764 -6.6068446 -2.845724 -235.21336 0 60400 -235.21338 -235.21338 -2.6315662 -0.97912315 -0.52433219 -6.3912433 -235.21338 0 60500 -235.2134 -235.2134 3.2846216 2.030898 1.707239 6.1157278 -235.2134 0 60600 -235.21341 -235.21341 -4.7738452 -5.6893371 -6.0289671 -2.6032313 -235.21341 0 60700 -235.21343 -235.21343 -2.259873 -0.74929167 -0.33118006 -5.6991474 -235.21343 0 60800 -235.21344 -235.21344 3.0225049 1.8343263 1.5259981 5.7071903 -235.21344 0 60900 -235.21345 -235.21345 -4.3748332 -5.2193413 -5.5319619 -2.3731965 -235.21345 0 61000 -235.21347 -235.21347 -1.9626635 -0.57016368 -0.18295927 -5.1348677 -235.21347 0 61100 -235.21348 -235.21348 2.8233652 1.6978783 1.405016 5.3672011 -235.21348 0 61200 -235.21349 -235.21349 -4.0236384 -4.8101605 -5.1003946 -2.1603601 -235.21349 0 61300 -235.2135 -235.2135 -1.7209582 -0.42887328 -0.068137863 -4.6658634 -235.2135 0 61400 -235.21351 -235.21351 2.7215101 1.6665186 1.392876 5.1051358 -235.21351 0 61500 -235.21352 -235.21352 -3.64314 -4.3986141 -4.6741035 -1.8567025 -235.21352 0 61600 -235.21353 -235.21353 -1.5184167 -0.29720356 0.045293381 -4.30334 -235.21353 0 61700 -235.21354 -235.21354 2.7374519 1.770822 1.523412 4.9181218 -235.21354 0 61800 -235.21355 -235.21355 -3.2822718 -4.015257 -4.2788681 -1.5526903 -235.21355 0 61900 -235.21356 -235.21356 -1.3492358 -0.17595624 0.15464426 -4.0263954 -235.21356 0 62000 -235.21357 -235.21357 2.6525062 1.73898 1.505922 4.7126165 -235.21357 0 62100 -235.21357 -235.21357 -2.9571506 -3.6568389 -3.905924 -1.3086888 -235.21357 0 62200 -235.21358 -235.21358 -1.1699443 -0.030677364 0.29254321 -3.7716987 -235.21358 0 62300 -235.21359 -235.21359 2.5086531 1.6234777 1.3963752 4.5061064 -235.21359 0 62400 -235.2136 -235.2136 -2.6445247 -3.3096999 -3.5440836 -1.0797906 -235.2136 0 62500 -235.2136 -235.2136 -1.0088258 0.11603288 0.43721511 -3.5797254 -235.2136 0 62600 -235.21361 -235.21361 3.2042704 2.4206118 2.2332894 4.95891 -235.21361 0 62700 -235.21382 -235.21382 0.55532463 1.209827 0.15878648 0.29736039 -235.21382 0 62800 -235.21382 -235.21382 -0.51425421 -0.56807967 -0.53227031 -0.44241265 -235.21382 0 62900 -235.21383 -235.21383 -0.17870011 1.4006957 -0.84747655 -1.0893195 -235.21383 0 63000 -235.21386 -235.21386 -3.0682199 -3.7601806 -4.0115595 -1.4329195 -235.21386 0 63100 -235.21386 -235.21386 -0.78568172 0.3529812 0.68188973 -3.3919161 -235.21386 0 63200 -235.21391 -235.21391 -13.946783 -7.845705 -6.2428313 -27.751813 -235.21391 0 63300 -235.21396 -235.21396 14.322564 12.12764 11.661622 19.178431 -235.21396 0 63400 -235.21403 -235.21403 -2.6722423 -4.9990949 -5.7427293 2.7250972 -235.21403 0 63500 -235.21406 -235.21406 2.6992812 4.149208 4.6267965 -0.67816094 -235.21406 0 63600 -235.21408 -235.21408 -6.5022414 -5.8220519 -5.7041103 -7.9805619 -235.21408 0 63700 -235.21411 -235.21411 -3.11167 -5.8803625 -6.7708662 3.3162186 -235.21411 0 63733 -235.21413 -235.21413 -3.6014724 -1.4544381 -0.84619458 -8.5037846 -235.21413 0 Loop time of 3.34877 on 1 procs for 5000 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.200205997 -235.214124823 -235.214125004 Force two-norm initial, final = 1.2532 0.0217354 Force max component initial, final = 1.07762 0.0182627 Final line search alpha, max atom move = 0.28894 0.00527682 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2599 | 1.2599 | 1.2599 | 0.0 | 37.62 Neigh | 1.5686 | 1.5686 | 1.5686 | 0.0 | 46.84 Comm | 0.23568 | 0.23568 | 0.23568 | 0.0 | 7.04 Output | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.03 Modify | 0.0045917 | 0.0045917 | 0.0045917 | 0.0 | 0.14 Other | | 0.2792 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5850 Ave neighs/atom = 50.431 Neighbor list builds = 7851 Dangerous builds = 7052 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63733 -235.25615 -235.25615 -292.16088 -128.39734 -200.98645 -547.09884 -235.25615 0 63800 -235.2662 -235.2662 18.483037 11.518901 7.6566317 36.273577 -235.2662 0 63900 -235.26661 -235.26661 -24.290256 -28.692828 -31.854709 -12.323231 -235.26661 0 64000 -235.26691 -235.26691 -9.9100061 -4.6807103 -1.7182285 -23.331079 -235.26691 0 64100 -235.26787 -235.26787 11.208596 6.1159342 3.2267768 24.283076 -235.26787 0 64200 -235.26813 -235.26813 3.4915613 2.2716684 1.6139004 6.5891151 -235.26813 0 64300 -235.26815 -235.26815 -4.5204756 -5.2806392 -5.8222345 -2.4585532 -235.26815 0 64400 -235.26816 -235.26816 -1.8310888 -0.66164861 0.015364538 -4.8469824 -235.26816 0 64500 -235.26829 -235.26829 -0.97992962 0.13136991 0.78396575 -3.8551245 -235.26829 0 64600 -235.26842 -235.26842 1.8767321 2.7435192 3.3149146 -0.42823738 -235.26842 0 64700 -235.26842 -235.26842 -2.2525921 -4.2853152 -3.3868393 0.91437828 -235.26842 0 64800 -235.26843 -235.26843 -0.51099819 -0.51545125 -0.50479459 -0.51274874 -235.26843 0 64900 -235.26843 -235.26843 0.10208533 0.22521763 0.09016177 -0.0091234181 -235.26843 0 65000 -235.26843 -235.26843 0.13028443 0.17185136 0.14194977 0.077052171 -235.26843 0 65100 -235.26843 -235.26843 -0.00040457836 -0.00099818588 -0.00029869672 8.3147511e-05 -235.26843 0 65200 -235.26843 -235.26843 3.4324468e-05 8.8988825e-05 -2.1983078e-05 3.5967658e-05 -235.26843 0 65282 -235.26843 -235.26843 3.2530279e-07 -3.2924871e-07 1.6332932e-06 -3.281361e-07 -235.26843 0 Loop time of 0.896122 on 1 procs for 1549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.256154645 -235.268432085 -235.268432085 Force two-norm initial, final = 1.29654 4.94419e-09 Force max component initial, final = 1.17378 3.50204e-09 Final line search alpha, max atom move = 1 3.50204e-09 Iterations, force evaluations = 1549 3096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40801 | 0.40801 | 0.40801 | 0.0 | 45.53 Neigh | 0.33584 | 0.33584 | 0.33584 | 0.0 | 37.48 Comm | 0.057769 | 0.057769 | 0.057769 | 0.0 | 6.45 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.03 Modify | 0.0015297 | 0.0015297 | 0.0015297 | 0.0 | 0.17 Other | | 0.09272 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5850 Ave neighs/atom = 50.431 Neighbor list builds = 1516 Dangerous builds = 1343 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65282 -235.32683 -235.32683 -166.97979 -36.25361 -97.609255 -367.07651 -235.32683 0 65300 -235.32807 -235.32807 -32.650795 -10.981811 3.8595942 -90.830169 -235.32807 0 65400 -235.32994 -235.32994 23.517858 15.032523 8.3715855 47.149467 -235.32994 0 65500 -235.3304 -235.3304 -20.485803 -23.722027 -27.35733 -10.378051 -235.3304 0 65600 -235.33057 -235.33057 -6.2740621 -3.3235652 -0.7020592 -14.796562 -235.33057 0 65700 -235.33066 -235.33066 6.3662451 3.9330054 1.8549033 13.310827 -235.33066 0 65800 -235.33072 -235.33072 -8.8855385 -10.281755 -11.886082 -4.4887784 -235.33072 0 65900 -235.33076 -235.33076 -3.3701475 -1.7676552 -0.32346182 -8.0193254 -235.33076 0 66000 -235.33088 -235.33088 13.320429 8.0332097 3.434678 28.493399 -235.33088 0 66100 -235.33103 -235.33103 -2.3786506 -2.8227919 -3.3255752 -0.98758465 -235.33103 0 66200 -235.33105 -235.33105 -0.19774262 -0.18429386 -0.13709309 -0.2718409 -235.33105 0 66300 -235.33105 -235.33105 1.0601335 1.3688743 1.5426983 0.26882791 -235.33105 0 66400 -235.33105 -235.33105 -0.026997293 -0.036662338 -0.036579309 -0.0077502323 -235.33105 0 66500 -235.33105 -235.33105 -0.0029892906 -0.008324743 -0.0028685465 0.0022254178 -235.33105 0 66530 -235.33105 -235.33105 -0.009688071 -0.011591141 -0.0065909863 -0.010882086 -235.33105 0 Loop time of 0.754016 on 1 procs for 1248 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.326825126 -235.331052861 -235.331052861 Force two-norm initial, final = 0.830303 3.80873e-05 Force max component initial, final = 0.787029 2.48326e-05 Final line search alpha, max atom move = 1 2.48326e-05 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33174 | 0.33174 | 0.33174 | 0.0 | 44.00 Neigh | 0.29621 | 0.29621 | 0.29621 | 0.0 | 39.28 Comm | 0.049328 | 0.049328 | 0.049328 | 0.0 | 6.54 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.16 Other | | 0.07532 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5850 Ave neighs/atom = 50.431 Neighbor list builds = 1346 Dangerous builds = 1191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66530 -235.38231 -235.38231 -127.06445 -48.42368 -56.836415 -275.93327 -235.38231 0 66600 -235.38367 -235.38367 23.959284 15.49872 8.3660616 48.013071 -235.38367 0 66700 -235.38412 -235.38412 -19.251543 -22.171498 -25.766466 -9.8166639 -235.38412 0 66800 -235.38426 -235.38426 -5.4295409 -2.9663893 -0.6170257 -12.705208 -235.38426 0 66900 -235.38432 -235.38432 5.6929783 3.8493794 2.1971393 11.032416 -235.38432 0 67000 -235.38436 -235.38436 -7.2643635 -8.3603437 -9.7389092 -3.6938377 -235.38436 0 67100 -235.38439 -235.38439 -2.7598179 -1.4813987 -0.24641743 -6.5516375 -235.38439 0 67200 -235.38441 -235.38441 3.4717532 2.4062642 1.4464452 6.5625503 -235.38441 0 67300 -235.38453 -235.38453 -8.0630702 -7.1244277 -6.4632036 -10.601579 -235.38453 0 67400 -235.38456 -235.38456 0.9364619 -0.096106238 0.63857373 2.2669182 -235.38456 0 67500 -235.38456 -235.38456 0.058319562 -0.11171584 0.26131864 0.025355883 -235.38456 0 67600 -235.38456 -235.38456 0.21268306 0.13884286 0.52465457 -0.025448253 -235.38456 0 67700 -235.38456 -235.38456 0.041576552 0.060321485 0.031196218 0.033211953 -235.38456 0 67800 -235.38456 -235.38456 0.0036342718 0.017335381 -0.011829973 0.005397407 -235.38456 0 67870 -235.38456 -235.38456 0.0018211759 -0.0032206706 0.0080112063 0.00067299187 -235.38456 0 Loop time of 0.854844 on 1 procs for 1340 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.382312921 -235.384564494 -235.384564494 Force two-norm initial, final = 0.621479 2.0361e-05 Force max component initial, final = 0.59144 1.71657e-05 Final line search alpha, max atom move = 1 1.71657e-05 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42381 | 0.42381 | 0.42381 | 0.0 | 49.58 Neigh | 0.29911 | 0.29911 | 0.29911 | 0.0 | 34.99 Comm | 0.050252 | 0.050252 | 0.050252 | 0.0 | 5.88 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.03 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.16 Other | | 0.08006 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5850 Ave neighs/atom = 50.431 Neighbor list builds = 1326 Dangerous builds = 1176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67870 -235.4224 -235.4224 -112.17804 -81.742292 -28.733966 -226.05787 -235.4224 0 67900 -235.42304 -235.42304 -20.609922 -10.392564 -3.4284505 -48.008752 -235.42304 0 68000 -235.42368 -235.42368 13.945008 8.7371272 5.0500279 28.04787 -235.42368 0 68100 -235.42385 -235.42385 -12.865517 -15.022119 -17.032529 -6.541902 -235.42385 0 68200 -235.42391 -235.42391 -4.0707999 -2.1538184 -0.67190024 -9.386681 -235.42391 0 68300 -235.42395 -235.42395 4.2494632 2.7252509 1.5741437 8.448995 -235.42395 0 68400 -235.42397 -235.42397 -5.4239174 -6.2710822 -7.0859349 -2.9147351 -235.42397 0 68500 -235.42399 -235.42399 -2.2445911 -1.0651834 -0.13022295 -5.5383668 -235.42399 0 68600 -235.42407 -235.42407 -1.6912007 -2.3804131 -2.9642708 0.27108193 -235.42407 0 68700 -235.4241 -235.4241 0.021333781 0.31744008 0.38444073 -0.63787947 -235.4241 0 68800 -235.42411 -235.42411 -2.2797594 -0.70731685 -0.0030223893 -6.1289388 -235.42411 0 68900 -235.42411 -235.42411 0.026214573 0.096770815 -0.10150604 0.083378947 -235.42411 0 69000 -235.42411 -235.42411 -0.04119164 -0.0088924084 -0.033517835 -0.081164678 -235.42411 0 69100 -235.42411 -235.42411 -0.0047294058 -0.0050391807 -0.0036235764 -0.0055254604 -235.42411 0 69200 -235.42411 -235.42411 -0.010438146 -0.0067964136 -0.018318473 -0.0061995522 -235.42411 0 69300 -235.42411 -235.42411 0.028710758 0.01170255 0.034569909 0.039859814 -235.42411 0 69400 -235.42411 -235.42411 0.0026525571 0.00167837 -0.0014365848 0.0077158862 -235.42411 0 69500 -235.42411 -235.42411 0.0022926517 0.004500382 0.0024479942 -7.0421158e-05 -235.42411 0 69600 -235.42411 -235.42411 0.0035070456 -0.0010696486 -0.0014230217 0.013013807 -235.42411 0 69700 -235.42411 -235.42411 0.00044631171 0.0015262018 -0.0018156769 0.0016284102 -235.42411 0 69800 -235.42411 -235.42411 0.0027737878 0.0020471056 0.0035818781 0.0026923798 -235.42411 0 69865 -235.42411 -235.42411 -0.00076821652 -0.00077738003 -0.00079950269 -0.00072776685 -235.42411 0 Loop time of 1.03288 on 1 procs for 1995 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 = -235.422395467 -235.424114184 -235.424114184 Force two-norm initial, final = 0.526245 3.15076e-06 Force max component initial, final = 0.484432 1.71245e-06 Final line search alpha, max atom move = 1 1.71245e-06 Iterations, force evaluations = 1995 3988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52989 | 0.52989 | 0.52989 | 0.0 | 51.30 Neigh | 0.31507 | 0.31507 | 0.31507 | 0.0 | 30.50 Comm | 0.063355 | 0.063355 | 0.063355 | 0.0 | 6.13 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.04 Modify | 0.0019946 | 0.0019946 | 0.0019946 | 0.0 | 0.19 Other | | 0.1221 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5850 Ave neighs/atom = 50.431 Neighbor list builds = 1306 Dangerous builds = 1149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69865 -235.44918 -235.44918 -78.175985 -64.492667 3.8160417 -173.85133 -235.44918 0 69900 -235.44999 -235.44999 -25.264344 -22.80732 -21.906084 -31.079627 -235.44999 0 70000 -235.4504 -235.4504 -7.2349736 -13.527173 -17.103866 8.9261177 -235.4504 0 70100 -235.45053 -235.45053 4.171856 6.3913773 7.6991252 -1.5749345 -235.45053 0 70200 -235.45058 -235.45058 -7.0149338 -6.3575663 -6.0526581 -8.6345769 -235.45058 0 70300 -235.45061 -235.45061 -2.0070804 -3.8238768 -4.9341225 2.7367582 -235.45061 0 70400 -235.45063 -235.45063 2.2377639 3.1739831 3.7603195 -0.22101098 -235.45063 0 70500 -235.45064 -235.45064 -3.4613204 -3.0048262 -2.765387 -4.613748 -235.45064 0 70600 -235.45068 -235.45068 -10.51295 -10.422109 -10.484733 -10.632008 -235.45068 0 70700 -235.45073 -235.45073 0.10201015 -0.61101835 0.45656188 0.46048693 -235.45073 0 70800 -235.45073 -235.45073 -0.034462032 -0.25250503 0.0064944447 0.14262448 -235.45073 0 70900 -235.45073 -235.45073 0.0092626689 0.0048856848 0.0096356607 0.013266661 -235.45073 0 71000 -235.45073 -235.45073 -0.031830583 -0.028443403 -0.029462778 -0.037585569 -235.45073 0 71100 -235.45073 -235.45073 4.8859495e-05 -0.0002554309 -2.1233141e-06 0.0004041327 -235.45073 0 71200 -235.45073 -235.45073 8.8267323e-05 8.6034285e-05 0.00010047052 7.8297168e-05 -235.45073 0 71285 -235.45073 -235.45073 -3.3568438e-09 5.6564865e-07 1.13081e-07 -6.8880018e-07 -235.45073 0 Loop time of 0.808931 on 1 procs for 1420 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.449184711 -235.450730045 -235.450730045 Force two-norm initial, final = 0.40512 4.02194e-09 Force max component initial, final = 0.372485 1.4763e-09 Final line search alpha, max atom move = 0.5 7.38149e-10 Iterations, force evaluations = 1420 2840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35386 | 0.35386 | 0.35386 | 0.0 | 43.74 Neigh | 0.27764 | 0.27764 | 0.27764 | 0.0 | 34.32 Comm | 0.0476 | 0.0476 | 0.0476 | 0.0 | 5.88 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.03 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.16 Other | | 0.1283 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 1266 Dangerous builds = 1136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71285 -235.46548 -235.46548 -61.246888 -51.656642 13.71287 -145.79689 -235.46548 0 71300 -235.46704 -235.46704 -0.79752193 0.17947787 -1.2508921 -1.3211515 -235.46704 0 71400 -235.46712 -235.46712 -2.3236791 -4.5656917 -5.5310948 3.1257493 -235.46712 0 71500 -235.46714 -235.46714 2.1554264 3.4185995 3.9677611 -0.92008146 -235.46714 0 71600 -235.46716 -235.46716 -4.3235499 -3.8057826 -3.5955621 -5.5693049 -235.46716 0 71700 -235.46726 -235.46726 -6.2491564 -10.794175 -13.556873 5.6035796 -235.46726 0 71800 -235.46728 -235.46728 -0.55271859 0.13640436 -1.6616129 -0.13294727 -235.46728 0 71900 -235.46728 -235.46728 -0.006274254 0.027073037 -0.010470776 -0.035425023 -235.46728 0 72000 -235.46728 -235.46728 -0.00039879177 -0.0016533294 0.0011540628 -0.0006971087 -235.46728 0 72028 -235.46728 -235.46728 -0.00098827539 -0.00067218951 -0.0008819676 -0.001410669 -235.46728 0 Loop time of 0.380889 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.465483455 -235.467280264 -235.467280264 Force two-norm initial, final = 0.341057 4.65282e-06 Force max component initial, final = 0.312334 3.02331e-06 Final line search alpha, max atom move = 1 3.02331e-06 Iterations, force evaluations = 743 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18058 | 0.18058 | 0.18058 | 0.0 | 47.41 Neigh | 0.13511 | 0.13511 | 0.13511 | 0.0 | 35.47 Comm | 0.024469 | 0.024469 | 0.024469 | 0.0 | 6.42 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.19 Other | | 0.03989 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 685 Dangerous builds = 596 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72028 -235.47522 -235.47522 -49.445911 -41.21199 12.591594 -119.71734 -235.47522 0 72100 -235.47684 -235.47684 -9.1350932 -11.004837 -11.481336 -4.9191077 -235.47684 0 72200 -235.47688 -235.47688 -4.5535204 -2.1308337 -1.5300992 -9.9996282 -235.47688 0 72300 -235.47691 -235.47691 4.3965651 2.9884462 2.6167144 7.5845348 -235.47691 0 72400 -235.47698 -235.47698 -2.0892194 -3.6599786 -4.0929728 1.4852932 -235.47698 0 72500 -235.47699 -235.47699 2.0526001 2.9198884 3.1484594 0.089452477 -235.47699 0 72600 -235.477 -235.477 -2.9455539 -2.4583221 -2.329051 -4.0492885 -235.477 0 72700 -235.47701 -235.47701 -1.1944601 -2.4061001 -2.7341817 1.5569016 -235.47701 0 72800 -235.4771 -235.4771 -2.186377 -1.0227011 -0.68536856 -4.8510614 -235.4771 0 72900 -235.47711 -235.47711 -0.019210734 0.026424814 0.040158446 -0.12421546 -235.47711 0 73000 -235.47711 -235.47711 -0.041904993 -0.10688213 0.062674562 -0.081507415 -235.47711 0 73100 -235.47711 -235.47711 0.058103472 0.035376051 0.058636098 0.080298267 -235.47711 0 73200 -235.47711 -235.47711 0.00064814624 0.0040624811 -0.0031481584 0.001030116 -235.47711 0 73300 -235.47711 -235.47711 0.00059486486 0.0011679341 0.00044439245 0.00017226801 -235.47711 0 73400 -235.47711 -235.47711 7.5558778e-05 6.2897379e-05 0.00010119193 6.2587029e-05 -235.47711 0 73476 -235.47711 -235.47711 -0.00023059383 -0.00029862861 -0.000308161 -8.4991886e-05 -235.47711 0 Loop time of 0.729185 on 1 procs for 1448 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475224174 -235.477114862 -235.477114862 Force two-norm initial, final = 0.280499 9.39394e-07 Force max component initial, final = 0.25643 6.59723e-07 Final line search alpha, max atom move = 1 6.59723e-07 Iterations, force evaluations = 1448 2893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33779 | 0.33779 | 0.33779 | 0.0 | 46.32 Neigh | 0.26826 | 0.26826 | 0.26826 | 0.0 | 36.79 Comm | 0.046913 | 0.046913 | 0.046913 | 0.0 | 6.43 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.19 Other | | 0.07463 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5789 ave 5789 max 5789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5789 Ave neighs/atom = 49.9052 Neighbor list builds = 1344 Dangerous builds = 1242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73476 -235.48004 -235.48004 -23.274352 -31.657361 16.66931 -54.835006 -235.48004 0 73500 -235.48014 -235.48014 -16.033167 -14.649014 -14.673765 -18.776723 -235.48014 0 73600 -235.4804 -235.4804 -3.0199397 -3.6845361 -3.6729933 -1.7022896 -235.4804 0 73700 -235.48041 -235.48041 -0.90452165 0.27956303 0.25968728 -3.2528153 -235.48041 0 73800 -235.48044 -235.48044 -1.8928904 -2.8192264 -2.4120195 -0.44742531 -235.48044 0 73900 -235.48045 -235.48045 0.056270476 0.060249855 -0.0079741256 0.1165357 -235.48045 0 74000 -235.48045 -235.48045 -0.018085911 -0.024204009 -0.022330978 -0.0077227457 -235.48045 0 74100 -235.48045 -235.48045 0.0065545995 0.0022538266 0.0011688107 0.016241161 -235.48045 0 74131 -235.48045 -235.48045 -0.0059552266 -0.01305933 -0.00068824054 -0.0041181091 -235.48045 0 Loop time of 0.29097 on 1 procs for 655 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 = -235.48004319 -235.48044759 -235.48044759 Force two-norm initial, final = 0.14359 3.76895e-05 Force max component initial, final = 0.117433 2.79684e-05 Final line search alpha, max atom move = 1 2.79684e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14543 | 0.14543 | 0.14543 | 0.0 | 49.98 Neigh | 0.095128 | 0.095128 | 0.095128 | 0.0 | 32.69 Comm | 0.018004 | 0.018004 | 0.018004 | 0.0 | 6.19 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.04 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.20 Other | | 0.0317 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5788 ave 5788 max 5788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5788 Ave neighs/atom = 49.8966 Neighbor list builds = 498 Dangerous builds = 436 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74131 -235.47929 -235.47929 7.7937524 -0.54835739 3.6680515 20.261563 -235.47929 0 74200 -235.47934 -235.47934 3.1277675 2.2203469 2.6449902 4.5179654 -235.47934 0 74300 -235.47934 -235.47934 0.35342936 1.1961982 -0.42959706 0.29368693 -235.47934 0 74400 -235.47934 -235.47934 0.059273423 0.096496941 0.055487267 0.02583606 -235.47934 0 74500 -235.47934 -235.47934 0.0096382068 0.008536343 0.010696799 0.0096814783 -235.47934 0 74600 -235.47934 -235.47934 0.00010720492 0.0036393683 0.00085802148 -0.004175775 -235.47934 0 74700 -235.47934 -235.47934 0.0098909512 0.0081348944 0.0098248996 0.01171306 -235.47934 0 74800 -235.47934 -235.47934 -0.00038747271 -0.0020965652 -0.00056350929 0.0014976563 -235.47934 0 74900 -235.47934 -235.47934 4.5123038e-05 -0.00014395137 0.00020117869 7.8141791e-05 -235.47934 0 75000 -235.47934 -235.47934 4.8073762e-05 3.7452712e-05 5.4213126e-05 5.2555448e-05 -235.47934 0 75100 -235.47934 -235.47934 4.6136024e-07 6.9353724e-07 2.7016444e-07 4.2037904e-07 -235.47934 0 75141 -235.47934 -235.47934 3.0591647e-07 -2.4758749e-07 9.4531936e-07 2.2001755e-07 -235.47934 0 Loop time of 0.272501 on 1 procs for 1010 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479287642 -235.479338454 -235.479338454 Force two-norm initial, final = 0.0457428 2.17615e-09 Force max component initial, final = 0.0433883 2.0244e-09 Final line search alpha, max atom move = 1 2.0244e-09 Iterations, force evaluations = 1010 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20563 | 0.20563 | 0.20563 | 0.0 | 75.46 Neigh | 0.0063181 | 0.0063181 | 0.0063181 | 0.0 | 2.32 Comm | 0.013707 | 0.013707 | 0.013707 | 0.0 | 5.03 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.05 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.31 Other | | 0.04587 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5785 ave 5785 max 5785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5785 Ave neighs/atom = 49.8707 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75141 -235.47591 -235.47591 18.809574 -16.523093 21.541597 51.410219 -235.47591 0 75200 -235.47617 -235.47617 2.0330202 4.3264833 3.9002614 -2.1276842 -235.47617 0 75300 -235.47619 -235.47619 -4.570379 -3.9004425 -4.0322033 -5.7784911 -235.47619 0 75400 -235.4762 -235.4762 -1.3689818 -2.9876832 -2.7127491 1.5934868 -235.4762 0 75500 -235.47622 -235.47622 -12.149692 -18.913725 -17.789226 0.2538744 -235.47622 0 75600 -235.47624 -235.47624 -0.93374847 -1.481038 -0.66660896 -0.65359848 -235.47624 0 75700 -235.47624 -235.47624 -0.041653456 -0.051482446 -0.030848802 -0.042629121 -235.47624 0 75800 -235.47624 -235.47624 0.012114632 0.0057898703 0.027268762 0.0032852627 -235.47624 0 75851 -235.47624 -235.47624 -0.0098780919 -0.0050229886 -0.0082465936 -0.016364693 -235.47624 0 Loop time of 0.321124 on 1 procs for 710 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475913402 -235.476239337 -235.476239337 Force two-norm initial, final = 0.128353 4.2312e-05 Force max component initial, final = 0.110093 3.50384e-05 Final line search alpha, max atom move = 1 3.50384e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15038 | 0.15038 | 0.15038 | 0.0 | 46.83 Neigh | 0.11655 | 0.11655 | 0.11655 | 0.0 | 36.29 Comm | 0.020629 | 0.020629 | 0.020629 | 0.0 | 6.42 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.18 Other | | 0.03289 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5815 ave 5815 max 5815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5815 Ave neighs/atom = 50.1293 Neighbor list builds = 648 Dangerous builds = 581 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75851 -235.4697 -235.4697 4.4077826 -39.458135 6.5493351 46.132147 -235.4697 0 75900 -235.47003 -235.47003 1.8614816 1.2950227 1.0529822 3.2364401 -235.47003 0 76000 -235.47004 -235.47004 -0.41599031 1.4899066 -1.3178192 -1.4200583 -235.47004 0 76100 -235.47004 -235.47004 0.031532336 0.0078712896 0.050150786 0.036574933 -235.47004 0 76200 -235.47004 -235.47004 0.068756845 0.120414 0.063528572 0.022327959 -235.47004 0 76300 -235.47004 -235.47004 0.0082340723 0.0098620032 0.026582169 -0.011741956 -235.47004 0 76380 -235.47004 -235.47004 0.0099819528 0.011881008 -0.00071730428 0.018782154 -235.47004 0 Loop time of 0.171198 on 1 procs for 529 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.469704579 -235.470038743 -235.470038743 Force two-norm initial, final = 0.135713 5.16882e-05 Force max component initial, final = 0.0987962 4.02146e-05 Final line search alpha, max atom move = 1 4.02146e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12236 | 0.12236 | 0.12236 | 0.0 | 71.47 Neigh | 0.012021 | 0.012021 | 0.012021 | 0.0 | 7.02 Comm | 0.0089207 | 0.0089207 | 0.0089207 | 0.0 | 5.21 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.05 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.28 Other | | 0.02732 | | | 15.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76380 -235.45817 -235.45817 -40.602468 -95.509111 -13.177278 -13.121015 -235.45817 0 76400 -235.45825 -235.45825 -1.5659329 -1.8266625 -1.6573012 -1.2138349 -235.45825 0 76500 -235.45826 -235.45826 -0.085179946 0.16166022 -0.34161563 -0.075584427 -235.45826 0 76600 -235.45826 -235.45826 0.0067637602 0.0076087559 0.0033958421 0.0092866826 -235.45826 0 76700 -235.45826 -235.45826 0.0025939237 0.0044750383 0.0056857622 -0.0023790296 -235.45826 0 76744 -235.45826 -235.45826 1.3348246e-05 -1.9413906e-06 2.8483834e-05 1.3502293e-05 -235.45826 0 Loop time of 0.113462 on 1 procs for 364 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 = -235.458168578 -235.458257138 -235.458257138 Force two-norm initial, final = 0.208964 1.45005e-06 Force max component initial, final = 0.204543 4.7021e-07 Final line search alpha, max atom move = 0.5 2.35105e-07 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081647 | 0.081647 | 0.081647 | 0.0 | 71.96 Neigh | 0.006248 | 0.006248 | 0.006248 | 0.0 | 5.51 Comm | 0.0059381 | 0.0059381 | 0.0059381 | 0.0 | 5.23 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.05 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.30 Other | | 0.01923 | | | 16.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 29 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76744 -235.43791 -235.43791 -76.624226 -145.00039 -30.374125 -54.498169 -235.43791 0 76800 -235.43804 -235.43804 2.9185427 3.4547658 4.1822 1.1186623 -235.43804 0 76900 -235.43805 -235.43805 -1.8735971 -4.543907 -0.50130262 -0.57558185 -235.43805 0 77000 -235.43805 -235.43805 0.062941857 -0.029533137 0.085816232 0.13254248 -235.43805 0 77100 -235.43805 -235.43805 0.061499394 0.032525666 -0.079751475 0.23172399 -235.43805 0 77200 -235.43805 -235.43805 0.01407163 0.023141268 0.016848499 0.0022251232 -235.43805 0 77300 -235.43805 -235.43805 0.041304286 0.024981767 0.04171475 0.057216342 -235.43805 0 77400 -235.43805 -235.43805 0.0056862618 -0.013314654 0.013718376 0.016655063 -235.43805 0 77425 -235.43805 -235.43805 -0.01307663 -0.01854529 -0.0083731517 -0.012311447 -235.43805 0 Loop time of 0.208741 on 1 procs for 681 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 = -235.437913227 -235.438046327 -235.438046327 Force two-norm initial, final = 0.338171 5.57891e-05 Force max component initial, final = 0.310502 3.97303e-05 Final line search alpha, max atom move = 1 3.97303e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15253 | 0.15253 | 0.15253 | 0.0 | 73.07 Neigh | 0.0099375 | 0.0099375 | 0.0099375 | 0.0 | 4.76 Comm | 0.010666 | 0.010666 | 0.010666 | 0.0 | 5.11 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.05 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.29 Other | | 0.0349 | | | 16.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77425 -235.40897 -235.40897 -88.242227 -161.13454 -45.25326 -58.338876 -235.40897 0 77500 -235.40912 -235.40912 2.2423887 1.2457447 3.224238 2.2571834 -235.40912 0 77600 -235.40913 -235.40913 1.1911289 0.69425702 1.8874739 0.99165583 -235.40913 0 77700 -235.40913 -235.40913 -0.01139259 -0.010339666 -0.047817555 0.023979452 -235.40913 0 77800 -235.40913 -235.40913 0.044469014 0.026682142 0.045948171 0.060776729 -235.40913 0 77900 -235.40913 -235.40913 0.00058832033 -0.0021786893 0.00091070223 0.0030329481 -235.40913 0 78000 -235.40913 -235.40913 0.0027346259 0.0050314095 0.0029582368 0.00021423144 -235.40913 0 78100 -235.40913 -235.40913 0.0010366689 0.0018469819 -7.951847e-05 0.0013425434 -235.40913 0 78200 -235.40913 -235.40913 4.1544563e-06 -2.0007549e-05 2.6114393e-06 2.9859479e-05 -235.40913 0 78270 -235.40913 -235.40913 0.00042319194 0.00044918828 0.00040322878 0.00041715876 -235.40913 0 Loop time of 0.241696 on 1 procs for 845 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 = -235.40896824 -235.409128477 -235.409128477 Force two-norm initial, final = 0.379727 1.57285e-06 Force max component initial, final = 0.344994 9.62158e-07 Final line search alpha, max atom move = 1 9.62158e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17299 | 0.17299 | 0.17299 | 0.0 | 71.57 Neigh | 0.016254 | 0.016254 | 0.016254 | 0.0 | 6.72 Comm | 0.012784 | 0.012784 | 0.012784 | 0.0 | 5.29 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.05 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.31 Other | | 0.0388 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 73 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78270 -235.37502 -235.37502 -60.104715 -117.47635 -49.578991 -13.258802 -235.37502 0 78300 -235.37516 -235.37516 -8.0010707 -18.294886 -11.423575 5.7152487 -235.37516 0 78400 -235.37523 -235.37523 3.3196473 5.5060799 3.9933586 0.45950344 -235.37523 0 78500 -235.37525 -235.37525 -2.4625156 -1.6176987 -2.1691751 -3.6006731 -235.37525 0 78600 -235.37525 -235.37525 -0.089745028 -0.023900447 -0.034956455 -0.21037818 -235.37525 0 78700 -235.37525 -235.37525 0.0028983823 -0.0028620808 0.00034305869 0.011214169 -235.37525 0 78800 -235.37525 -235.37525 0.0064748837 -0.0047846767 0.0065642391 0.017645089 -235.37525 0 78897 -235.37525 -235.37525 -0.0027738977 -0.01719519 0.0028431623 0.0060303349 -235.37525 0 Loop time of 0.288117 on 1 procs for 627 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 = -235.375024052 -235.375253429 -235.375253429 Force two-norm initial, final = 0.276519 4.11203e-05 Force max component initial, final = 0.251474 3.68176e-05 Final line search alpha, max atom move = 1 3.68176e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14673 | 0.14673 | 0.14673 | 0.0 | 50.93 Neigh | 0.089728 | 0.089728 | 0.089728 | 0.0 | 31.14 Comm | 0.017936 | 0.017936 | 0.017936 | 0.0 | 6.23 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.20 Other | | 0.03306 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 440 Dangerous builds = 385 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78897 -235.34475 -235.34475 -1.0114696 -17.157095 -50.169502 64.292189 -235.34475 0 78900 -235.34492 -235.34492 -29.746482 -94.045017 26.807957 -22.002386 -235.34492 0 79000 -235.3457 -235.3457 -4.2149058 -3.4800822 -3.9295142 -5.2351208 -235.3457 0 79100 -235.34571 -235.34571 -1.3775034 -3.6328718 -2.1869224 1.6872841 -235.34571 0 79200 -235.34572 -235.34572 3.1585076 4.0829489 3.483328 1.909246 -235.34572 0 79300 -235.34575 -235.34575 1.1341822 0.14279028 2.434233 0.82552329 -235.34575 0 79400 -235.34575 -235.34575 0.063719197 0.020872994 0.09339753 0.076887068 -235.34575 0 79500 -235.34575 -235.34575 0.052978657 0.05498856 -0.0029446588 0.10689207 -235.34575 0 79600 -235.34575 -235.34575 -0.0010973419 -0.019441774 -0.067349942 0.08349969 -235.34575 0 79700 -235.34575 -235.34575 -0.023025207 -0.038597347 0.016254992 -0.046733266 -235.34575 0 79800 -235.34575 -235.34575 -0.023445442 -0.015159184 -0.042463688 -0.012713455 -235.34575 0 79900 -235.34575 -235.34575 -0.010172247 0.0017844497 -0.02088353 -0.011417661 -235.34575 0 80000 -235.34575 -235.34575 0.0018201119 0.00059271277 0.0059213602 -0.0010537373 -235.34575 0 80100 -235.34575 -235.34575 -0.0031882246 -0.0023457109 -0.0050809136 -0.0021380493 -235.34575 0 80200 -235.34575 -235.34575 -3.0529469e-05 6.5790454e-05 -0.00010058893 -5.6789929e-05 -235.34575 0 80300 -235.34575 -235.34575 6.3623073e-05 4.443064e-05 0.00010499104 4.144754e-05 -235.34575 0 80400 -235.34575 -235.34575 1.101275e-06 4.9311533e-06 2.7960467e-06 -4.423375e-06 -235.34575 0 80461 -235.34575 -235.34575 -1.4437399e-07 2.3826514e-07 3.2477551e-06 -3.9191422e-06 -235.34575 0 Loop time of 0.6075 on 1 procs for 1564 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 = -235.344752042 -235.345752966 -235.345752966 Force two-norm initial, final = 0.191086 1.21325e-08 Force max component initial, final = 0.137609 8.38606e-09 Final line search alpha, max atom move = 1 8.38606e-09 Iterations, force evaluations = 1564 3126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35974 | 0.35974 | 0.35974 | 0.0 | 59.22 Neigh | 0.12956 | 0.12956 | 0.12956 | 0.0 | 21.33 Comm | 0.035191 | 0.035191 | 0.035191 | 0.0 | 5.79 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.04 Modify | 0.001446 | 0.001446 | 0.001446 | 0.0 | 0.24 Other | | 0.08134 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 596 Dangerous builds = 525 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80461 -235.33169 -235.33169 49.132205 69.690174 -23.398371 101.10481 -235.33169 0 80500 -235.33314 -235.33314 -13.238841 -17.429493 -15.583425 -6.7036035 -235.33314 0 80600 -235.33318 -235.33318 -3.248185 -0.20411107 -1.8105026 -7.7299413 -235.33318 0 80700 -235.33321 -235.33321 3.6048352 0.50887063 2.0863712 8.2192636 -235.33321 0 80800 -235.33324 -235.33324 -5.815548 -7.578736 -6.7260833 -3.1418247 -235.33324 0 80900 -235.33339 -235.33339 -1.1655206 -1.8773911 -1.5475784 -0.071592189 -235.33339 0 81000 -235.3334 -235.3334 1.6409801 2.4106915 1.3652447 1.1470041 -235.3334 0 81100 -235.3334 -235.3334 -0.59623929 -0.75109147 -0.4739239 -0.56370251 -235.3334 0 81200 -235.3334 -235.3334 0.78733704 1.1322221 0.55254707 0.67724194 -235.3334 0 81300 -235.3334 -235.3334 -0.0086949256 -0.0081889309 -0.007418642 -0.010477204 -235.3334 0 81369 -235.3334 -235.3334 0.0003002196 0.0010082348 0.00034921616 -0.0004567922 -235.3334 0 Loop time of 0.401091 on 1 procs for 908 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.331693537 -235.333404728 -235.333404728 Force two-norm initial, final = 0.276498 2.49195e-06 Force max component initial, final = 0.216411 2.15693e-06 Final line search alpha, max atom move = 1 2.15693e-06 Iterations, force evaluations = 908 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19486 | 0.19486 | 0.19486 | 0.0 | 48.58 Neigh | 0.13681 | 0.13681 | 0.13681 | 0.0 | 34.11 Comm | 0.025469 | 0.025469 | 0.025469 | 0.0 | 6.35 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.20 Other | | 0.04301 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 702 Dangerous builds = 603 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81369 -235.34002 -235.34002 -55.441982 -79.197562 7.5889328 -94.717316 -235.34002 0 81400 -235.34101 -235.34101 -6.1922894 -11.367842 -7.7118688 0.50284313 -235.34101 0 81500 -235.34107 -235.34107 3.658137 6.2002494 4.7162339 0.057927768 -235.34107 0 81600 -235.3411 -235.3411 -6.2884483 -5.3429465 -5.8796737 -7.6427248 -235.3411 0 81700 -235.34112 -235.34112 -2.5100785 -6.0734121 -3.92332 2.4664966 -235.34112 0 81800 -235.34123 -235.34123 -2.6975322 -2.1720004 -2.4730424 -3.4475538 -235.34123 0 81900 -235.34125 -235.34125 0.092921049 0.12957795 0.073297506 0.075887693 -235.34125 0 82000 -235.34125 -235.34125 0.13218674 0.31219189 0.031117412 0.053250913 -235.34125 0 82100 -235.34125 -235.34125 0.30669616 0.22246423 0.28603405 0.41159018 -235.34125 0 82200 -235.34125 -235.34125 0.0082109445 0.0072212221 0.0055455084 0.011866103 -235.34125 0 82300 -235.34125 -235.34125 0.0071151905 0.011753959 0.0072731593 0.0023184534 -235.34125 0 82400 -235.34125 -235.34125 0.0091419121 0.0044817158 0.013044621 0.0098993992 -235.34125 0 82453 -235.34125 -235.34125 -0.00012244467 -0.00045054551 0.00011141182 -2.8200317e-05 -235.34125 0 Loop time of 0.432811 on 1 procs for 1084 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 = -235.340022172 -235.341246107 -235.341246107 Force two-norm initial, final = 0.271419 1.13955e-06 Force max component initial, final = 0.202795 9.65038e-07 Final line search alpha, max atom move = 0.5 4.82519e-07 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23099 | 0.23099 | 0.23099 | 0.0 | 53.37 Neigh | 0.12439 | 0.12439 | 0.12439 | 0.0 | 28.74 Comm | 0.026163 | 0.026163 | 0.026163 | 0.0 | 6.04 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.04 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.20 Other | | 0.05024 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 666 Dangerous builds = 577 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82453 -235.36636 -235.36636 -30.105921 -34.26358 44.150832 -100.20502 -235.36636 0 82500 -235.36791 -235.36791 -6.6634192 -3.8122956 -17.953958 1.7759956 -235.36791 0 82600 -235.36793 -235.36793 -3.3424239 -3.0009073 -3.5635288 -3.4628357 -235.36793 0 82700 -235.36794 -235.36794 -0.087149913 0.12824326 -0.04527751 -0.34441549 -235.36794 0 82800 -235.36794 -235.36794 0.12873097 0.14361004 0.22411467 0.018468194 -235.36794 0 82900 -235.36794 -235.36794 -0.0021518494 0.0061292429 -0.016956988 0.0043721971 -235.36794 0 83000 -235.36794 -235.36794 4.6596936e-05 3.2443444e-05 4.7155293e-05 6.0192072e-05 -235.36794 0 83020 -235.36794 -235.36794 6.3315812e-05 4.2607356e-05 0.00017032623 -2.2986153e-05 -235.36794 0 Loop time of 0.185369 on 1 procs for 567 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 = -235.366364389 -235.367938833 -235.367938833 Force two-norm initial, final = 0.259409 4.79364e-07 Force max component initial, final = 0.214496 3.64298e-07 Final line search alpha, max atom move = 1 3.64298e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1273 | 0.1273 | 0.1273 | 0.0 | 68.67 Neigh | 0.020404 | 0.020404 | 0.020404 | 0.0 | 11.01 Comm | 0.0096097 | 0.0096097 | 0.0096097 | 0.0 | 5.18 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.05 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.27 Other | | 0.02746 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83020 -235.40157 -235.40157 43.414566 90.09076 48.162403 -8.0094634 -235.40157 0 83100 -235.40189 -235.40189 -0.026518827 -0.014086382 -0.043261315 -0.022208785 -235.40189 0 83200 -235.40189 -235.40189 -0.0076197181 -0.0019739915 -0.018612238 -0.0022729251 -235.40189 0 83300 -235.40189 -235.40189 -0.0039692063 -0.0086786982 0.0028909121 -0.0061198327 -235.40189 0 83400 -235.40189 -235.40189 -0.00016800699 -0.0019711109 -0.0032174278 0.0046845178 -235.40189 0 83500 -235.40189 -235.40189 7.1682808e-06 2.2453802e-05 -2.5239825e-05 2.4290866e-05 -235.40189 0 83590 -235.40189 -235.40189 5.8111119e-08 5.9882758e-08 5.5462481e-08 5.8988119e-08 -235.40189 0 Loop time of 0.181564 on 1 procs for 570 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 = -235.401568764 -235.401892211 -235.401892211 Force two-norm initial, final = 0.223526 2.30929e-10 Force max component initial, final = 0.192825 1.28149e-10 Final line search alpha, max atom move = 1 1.28149e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13723 | 0.13723 | 0.13723 | 0.0 | 75.58 Neigh | 0.0036731 | 0.0036731 | 0.0036731 | 0.0 | 2.02 Comm | 0.0089893 | 0.0089893 | 0.0089893 | 0.0 | 4.95 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.04 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.30 Other | | 0.03106 | | | 17.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83590 -235.43225 -235.43225 84.421149 155.57029 45.848104 51.845056 -235.43225 0 83600 -235.43234 -235.43234 -0.31658304 -1.7310126 0.51539623 0.2658672 -235.43234 0 83700 -235.4324 -235.4324 -0.4336858 -1.5718356 -0.80892314 1.0797014 -235.4324 0 83800 -235.4324 -235.4324 0.04213149 0.12396581 0.070031355 -0.067602694 -235.4324 0 83900 -235.4324 -235.4324 -0.0079443087 -0.015576602 -0.020860339 0.012604015 -235.4324 0 84000 -235.4324 -235.4324 0.029626319 0.028692682 0.034710435 0.025475839 -235.4324 0 84100 -235.4324 -235.4324 0.0017288304 -0.0077141915 0.011890671 0.0010100118 -235.4324 0 84200 -235.4324 -235.4324 0.00029676776 -0.00086909057 0.0003477153 0.0014116786 -235.4324 0 84297 -235.4324 -235.4324 1.9016129e-05 5.0389493e-05 -1.9267771e-05 2.5926664e-05 -235.4324 0 Loop time of 0.204224 on 1 procs for 707 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 = -235.432248657 -235.432403548 -235.432403548 Force two-norm initial, final = 0.36479 5.99018e-07 Force max component initial, final = 0.333006 1.1343e-07 Final line search alpha, max atom move = 0.5 5.67148e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15129 | 0.15129 | 0.15129 | 0.0 | 74.08 Neigh | 0.0082729 | 0.0082729 | 0.0082729 | 0.0 | 4.05 Comm | 0.010333 | 0.010333 | 0.010333 | 0.0 | 5.06 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.05 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.31 Other | | 0.03359 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84297 -235.45448 -235.45448 78.819777 149.65165 31.137698 55.669981 -235.45448 0 84300 -235.45457 -235.45457 -6.8516906 -4.6915461 -11.995353 -3.8681727 -235.45457 0 84400 -235.45462 -235.45462 0.16693729 0.10150611 0.24305561 0.15625016 -235.45462 0 84500 -235.45463 -235.45463 -0.12296812 -0.24160393 -0.016364392 -0.11093603 -235.45463 0 84600 -235.45463 -235.45463 -0.083332008 -0.096803573 -0.10991273 -0.043279726 -235.45463 0 84700 -235.45463 -235.45463 0.024283708 0.021570092 0.032083635 0.019197397 -235.45463 0 84772 -235.45463 -235.45463 0.00061824953 -0.0019015222 0.0042406113 -0.00048434046 -235.45463 0 Loop time of 0.148134 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.45448282 -235.454625794 -235.454625794 Force two-norm initial, final = 0.348431 1.34024e-05 Force max component initial, final = 0.320396 9.08367e-06 Final line search alpha, max atom move = 1 9.08367e-06 Iterations, force evaluations = 475 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10439 | 0.10439 | 0.10439 | 0.0 | 70.47 Neigh | 0.012231 | 0.012231 | 0.012231 | 0.0 | 8.26 Comm | 0.0077662 | 0.0077662 | 0.0077662 | 0.0 | 5.24 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.05 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.29 Other | | 0.02323 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84772 -235.46799 -235.46799 49.779091 106.93583 16.649986 25.751456 -235.46799 0 84800 -235.46806 -235.46806 -1.8689268 -2.2898468 -4.4858567 1.1689232 -235.46806 0 84900 -235.46807 -235.46807 0.15885411 -0.68045876 0.75582617 0.40119493 -235.46807 0 85000 -235.46807 -235.46807 -0.017893841 -0.015001811 -0.018807215 -0.019872497 -235.46807 0 85100 -235.46807 -235.46807 0.0018161802 0.0044438719 0.0034759851 -0.0024713165 -235.46807 0 85196 -235.46807 -235.46807 9.9525763e-06 -9.0769676e-06 3.7535213e-05 1.3994835e-06 -235.46807 0 Loop time of 0.123919 on 1 procs for 424 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 = -235.467988489 -235.468071883 -235.468071883 Force two-norm initial, final = 0.238486 4.97901e-07 Force max component initial, final = 0.228984 1.3679e-07 Final line search alpha, max atom move = 0.5 6.83949e-08 Iterations, force evaluations = 424 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08736 | 0.08736 | 0.08736 | 0.0 | 70.50 Neigh | 0.010544 | 0.010544 | 0.010544 | 0.0 | 8.51 Comm | 0.0064924 | 0.0064924 | 0.0064924 | 0.0 | 5.24 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.05 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.28 Other | | 0.01912 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85196 -235.475 -235.475 12.296236 53.363846 2.5178031 -18.99294 -235.475 0 85200 -235.47502 -235.47502 4.1426021 0.72645469 2.3094109 9.3919409 -235.47502 0 85300 -235.47519 -235.47519 -0.46135103 -0.1809315 -0.60949953 -0.59362207 -235.47519 0 85400 -235.47519 -235.47519 -0.030412743 -0.14641873 0.0063859133 0.048794584 -235.47519 0 85500 -235.47519 -235.47519 -0.00057230144 -0.00072650481 -0.00033943265 -0.00065096684 -235.47519 0 85552 -235.47519 -235.47519 9.2110684e-05 9.8004284e-05 8.4950305e-05 9.3377463e-05 -235.47519 0 Loop time of 0.122148 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 = -235.474996786 -235.475187857 -235.475187857 Force two-norm initial, final = 0.123849 4.24507e-07 Force max component initial, final = 0.114283 2.09825e-07 Final line search alpha, max atom move = 0.5 1.04913e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081504 | 0.081504 | 0.081504 | 0.0 | 66.73 Neigh | 0.015577 | 0.015577 | 0.015577 | 0.0 | 12.75 Comm | 0.0065601 | 0.0065601 | 0.0065601 | 0.0 | 5.37 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.04 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.33 Other | | 0.01806 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 68 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85552 -235.47861 -235.47861 -15.036313 15.502572 -13.36426 -47.247252 -235.47861 0 85600 -235.47885 -235.47885 8.5988886 6.470518 6.621764 12.704384 -235.47885 0 85700 -235.47891 -235.47891 -6.524591 -8.349037 -8.2203856 -3.0043505 -235.47891 0 85800 -235.47896 -235.47896 1.5264025 2.5681721 2.5000534 -0.48901809 -235.47896 0 85900 -235.47898 -235.47898 -1.7053141 -1.8260884 -3.3571964 0.067342639 -235.47898 0 86000 -235.47898 -235.47898 -0.029771515 -0.089677193 0.012756882 -0.012394235 -235.47898 0 86100 -235.47898 -235.47898 -0.089089689 -0.17610863 0.0066963503 -0.097856784 -235.47898 0 86200 -235.47898 -235.47898 -0.0066398215 -0.004034078 -0.0080772314 -0.0078081551 -235.47898 0 86300 -235.47898 -235.47898 0.013602946 0.016968816 0.01495068 0.0088893406 -235.47898 0 86400 -235.47898 -235.47898 0.0025023195 0.0035417882 0.0018016068 0.0021635635 -235.47898 0 86452 -235.47898 -235.47898 0.0027721271 0.0030104464 0.001295158 0.0040107769 -235.47898 0 Loop time of 0.372214 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478612281 -235.478982226 -235.478982226 Force two-norm initial, final = 0.114361 1.15415e-05 Force max component initial, final = 0.101185 8.59124e-06 Final line search alpha, max atom move = 1 8.59124e-06 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20546 | 0.20546 | 0.20546 | 0.0 | 55.20 Neigh | 0.098314 | 0.098314 | 0.098314 | 0.0 | 26.41 Comm | 0.022388 | 0.022388 | 0.022388 | 0.0 | 6.01 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.04 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.21 Other | | 0.04514 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5800 ave 5800 max 5800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5800 Ave neighs/atom = 50 Neighbor list builds = 486 Dangerous builds = 446 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86452 -235.47793 -235.47793 4.853062 25.042225 -26.783384 16.300345 -235.47793 0 86500 -235.47798 -235.47798 0.10229832 0.11082564 0.20106197 -0.0049926498 -235.47798 0 86600 -235.47798 -235.47798 0.062875106 0.06010344 0.080217008 0.04830487 -235.47798 0 86622 -235.47798 -235.47798 -0.0039449982 -0.0081175621 0.0034759925 -0.007193425 -235.47798 0 Loop time of 0.044425 on 1 procs for 170 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.477931038 -235.477981408 -235.477981408 Force two-norm initial, final = 0.0866206 3.81654e-05 Force max component initial, final = 0.0573559 1.73809e-05 Final line search alpha, max atom move = 1 1.73809e-05 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032949 | 0.032949 | 0.032949 | 0.0 | 74.17 Neigh | 0.0024292 | 0.0024292 | 0.0024292 | 0.0 | 5.47 Comm | 0.0021908 | 0.0021908 | 0.0021908 | 0.0 | 4.93 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.06 Modify | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.27 Other | | 0.006712 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86622 -235.46784 -235.46784 55.004637 49.976759 -20.722325 135.75948 -235.46784 0 86700 -235.46917 -235.46917 -21.353802 -25.137154 -27.124316 -11.799936 -235.46917 0 86800 -235.46935 -235.46935 -6.3122875 -3.1156158 -1.4336291 -14.387618 -235.46935 0 86900 -235.46942 -235.46942 5.2835849 2.9437805 1.825547 11.081427 -235.46942 0 87000 -235.46953 -235.46953 -8.3267456 -3.0762453 -0.75191517 -21.152076 -235.46953 0 87100 -235.46962 -235.46962 3.3261513 1.7730271 4.1431055 4.0623213 -235.46962 0 87200 -235.46962 -235.46962 0.18020826 0.45785998 0.0079043499 0.074860467 -235.46962 0 87300 -235.46962 -235.46962 -0.095658966 -0.34584816 -0.1095176 0.16838887 -235.46962 0 87400 -235.46962 -235.46962 0.0036353068 0.0034185622 0.0037607905 0.0037265678 -235.46962 0 87500 -235.46962 -235.46962 -3.3301331e-05 0.00037466929 -0.00025925387 -0.0002153194 -235.46962 0 87600 -235.46962 -235.46962 -4.1146157e-07 4.8346921e-06 -5.496413e-07 -5.5194355e-06 -235.46962 0 87700 -235.46962 -235.46962 -4.5192892e-06 -5.1392577e-06 -5.650322e-06 -2.768288e-06 -235.46962 0 Loop time of 0.468204 on 1 procs for 1078 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 = -235.467837798 -235.469623391 -235.469623391 Force two-norm initial, final = 0.322178 1.8197e-08 Force max component initial, final = 0.29073 1.21062e-08 Final line search alpha, max atom move = 1 1.21062e-08 Iterations, force evaluations = 1078 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25323 | 0.25323 | 0.25323 | 0.0 | 54.09 Neigh | 0.12983 | 0.12983 | 0.12983 | 0.0 | 27.73 Comm | 0.028231 | 0.028231 | 0.028231 | 0.0 | 6.03 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.04 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.22 Other | | 0.05569 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 706 Dangerous builds = 616 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87700 -235.45177 -235.45177 76.553936 55.682051 -17.248855 191.22861 -235.45177 0 87800 -235.45398 -235.45398 -7.0943952 -3.5630317 -1.1014193 -16.618735 -235.45398 0 87900 -235.45409 -235.45409 6.004132 3.2907054 1.5334239 13.188267 -235.45409 0 88000 -235.45414 -235.45414 -8.0263519 -9.4493835 -10.440732 -4.1889398 -235.45414 0 88100 -235.45429 -235.45429 -2.8699968 -3.0763979 -3.335053 -2.1985393 -235.45429 0 88200 -235.45431 -235.45431 -0.53134773 0.1961557 -0.34578392 -1.444415 -235.45431 0 88300 -235.45432 -235.45432 -0.59440874 -0.94105519 -0.51645287 -0.32571816 -235.45432 0 88400 -235.45432 -235.45432 -0.26197867 -0.85671172 -1.1236806 1.1944563 -235.45432 0 88500 -235.45432 -235.45432 -0.0026476567 -0.060390621 0.048525006 0.0039226448 -235.45432 0 88599 -235.45432 -235.45432 -0.00033232283 -0.0052395055 0.009974987 -0.00573245 -235.45432 0 Loop time of 0.427913 on 1 procs for 899 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 = -235.451766298 -235.454319079 -235.454319079 Force two-norm initial, final = 0.440587 2.73155e-05 Force max component initial, final = 0.409581 2.13761e-05 Final line search alpha, max atom move = 1 2.13761e-05 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.212 | 0.212 | 0.212 | 0.0 | 49.54 Neigh | 0.14077 | 0.14077 | 0.14077 | 0.0 | 32.90 Comm | 0.026608 | 0.026608 | 0.026608 | 0.0 | 6.22 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.18 Other | | 0.04763 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 688 Dangerous builds = 591 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88599 -235.42763 -235.42763 87.125887 62.000221 -11.03739 210.41483 -235.42763 0 88600 -235.42772 -235.42772 -87.904155 -104.68361 -162.28668 3.2578202 -235.42772 0 88700 -235.42952 -235.42952 -11.993137 -13.920148 -15.862966 -6.1962973 -235.42952 0 88800 -235.42957 -235.42957 -3.3975399 -1.7562991 -0.39186461 -8.0444561 -235.42957 0 88900 -235.4296 -235.4296 3.8278552 2.3985012 1.2276092 7.8574552 -235.4296 0 89000 -235.4297 -235.4297 0.65572273 -0.63651164 -1.6922438 4.2959237 -235.4297 0 89100 -235.42973 -235.42973 -3.002484 -4.3028763 -5.4118264 0.70725064 -235.42973 0 89200 -235.42974 -235.42974 -2.5463101 -2.5268375 -3.0104774 -2.1016155 -235.42974 0 89300 -235.42974 -235.42974 -0.11327975 -0.22362871 -0.075984796 -0.040225755 -235.42974 0 89400 -235.42974 -235.42974 -0.024798743 -0.018027225 -0.020797266 -0.035571738 -235.42974 0 89500 -235.42974 -235.42974 -0.0099060657 -0.0067712468 -0.03267716 0.0097302095 -235.42974 0 89600 -235.42974 -235.42974 -0.01200183 0.0068357335 -0.0084770207 -0.034364203 -235.42974 0 89700 -235.42974 -235.42974 0.001945443 -0.009985052 0.016944199 -0.0011228175 -235.42974 0 89784 -235.42974 -235.42974 6.0030128e-05 -0.00059594105 -0.0014782872 0.0022543187 -235.42974 0 Loop time of 0.522148 on 1 procs for 1185 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 = -235.427628505 -235.429739036 -235.429739036 Force two-norm initial, final = 0.481933 5.95648e-06 Force max component initial, final = 0.450739 4.82726e-06 Final line search alpha, max atom move = 1 4.82726e-06 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27308 | 0.27308 | 0.27308 | 0.0 | 52.30 Neigh | 0.15406 | 0.15406 | 0.15406 | 0.0 | 29.51 Comm | 0.032255 | 0.032255 | 0.032255 | 0.0 | 6.18 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.20 Other | | 0.06152 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 732 Dangerous builds = 635 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89784 -235.39099 -235.39099 110.33042 73.168218 13.417522 244.40553 -235.39099 0 89800 -235.3927 -235.3927 -11.608615 -10.929798 -10.555153 -13.340892 -235.3927 0 89900 -235.39278 -235.39278 -4.8508685 -7.7757323 -11.0711 4.2942264 -235.39278 0 90000 -235.39282 -235.39282 3.3112403 4.3453827 5.5288965 0.059441678 -235.39282 0 90100 -235.39285 -235.39285 -5.7522478 -5.3101533 -5.0414057 -6.9051843 -235.39285 0 90200 -235.39287 -235.39287 -2.2910146 -3.8269156 -5.5464011 2.5002728 -235.39287 0 90300 -235.39289 -235.39289 2.1987508 2.9229956 3.7530376 -0.079780885 -235.39289 0 90400 -235.3929 -235.3929 -3.4814759 -3.1087371 -2.8342033 -4.5014872 -235.3929 0 90500 -235.39291 -235.39291 -1.4720035 -2.5130083 -3.6720561 1.7690539 -235.39291 0 90600 -235.39292 -235.39292 2.6381026 3.0754755 3.618891 1.2199415 -235.39292 0 90700 -235.39292 -235.39292 -2.6170535 -2.1205494 -1.6841377 -4.0464735 -235.39292 0 90800 -235.39298 -235.39298 0.88560341 1.4246777 2.0064375 -0.77430496 -235.39298 0 90900 -235.393 -235.393 0.25061548 0.57672872 -0.46342735 0.63854507 -235.393 0 91000 -235.39301 -235.39301 -0.042308645 -0.087373065 -0.057008568 0.017455696 -235.39301 0 91100 -235.39301 -235.39301 -0.0021995057 0.0049517713 -0.031819864 0.020269576 -235.39301 0 91200 -235.39301 -235.39301 0.00024241014 -0.0013217614 0.010664932 -0.0086159405 -235.39301 0 91300 -235.39301 -235.39301 -0.0045889059 -0.0041149846 0.0021730276 -0.011824761 -235.39301 0 91382 -235.39301 -235.39301 0.00022653466 0.00032581785 0.00074800664 -0.00039422051 -235.39301 0 Loop time of 0.832538 on 1 procs for 1598 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 = -235.390988581 -235.393006106 -235.393006106 Force two-norm initial, final = 0.557443 2.00246e-06 Force max component initial, final = 0.523621 1.60336e-06 Final line search alpha, max atom move = 1 1.60336e-06 Iterations, force evaluations = 1598 3195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35594 | 0.35594 | 0.35594 | 0.0 | 42.75 Neigh | 0.34177 | 0.34177 | 0.34177 | 0.0 | 41.05 Comm | 0.054309 | 0.054309 | 0.054309 | 0.0 | 6.52 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.03 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.16 Other | | 0.07893 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1696 Dangerous builds = 1515 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91382 -235.34048 -235.34048 132.56113 58.466329 47.488918 291.72813 -235.34048 0 91400 -235.34233 -235.34233 -12.063666 -28.621844 -3.0878122 -4.4813431 -235.34233 0 91500 -235.34251 -235.34251 5.9231758 7.7703738 9.7699873 0.22916618 -235.34251 0 91600 -235.34259 -235.34259 -9.1196041 -8.4152659 -8.0059426 -10.937604 -235.34259 0 91700 -235.34264 -235.34264 -4.1088788 -6.5917226 -9.3093456 3.5744318 -235.34264 0 91800 -235.34281 -235.34281 3.5014966 0.0096786934 -1.7018275 12.196639 -235.34281 0 91900 -235.34285 -235.34285 -1.7999727 -2.3609266 -2.9709977 -0.067993854 -235.34285 0 92000 -235.34286 -235.34286 -0.70735845 -0.32225206 0.23381749 -2.0336408 -235.34286 0 92100 -235.34286 -235.34286 -0.070208906 -0.067054239 -0.14410164 0.00052915736 -235.34286 0 92200 -235.34286 -235.34286 -0.047132976 -0.053988839 -0.069824568 -0.017585522 -235.34286 0 92300 -235.34286 -235.34286 -0.02303703 -0.030314974 -0.019391132 -0.019404985 -235.34286 0 92400 -235.34286 -235.34286 -0.038448333 0.008904957 -0.060066291 -0.064183663 -235.34286 0 92500 -235.34286 -235.34286 0.0021533996 0.00054462392 0.0020495658 0.003866009 -235.34286 0 92549 -235.34286 -235.34286 -0.010408547 -0.022091116 -0.0044829048 -0.0046516186 -235.34286 0 Loop time of 0.508232 on 1 procs for 1167 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 = -235.340477506 -235.342863366 -235.342863366 Force two-norm initial, final = 0.655685 4.98413e-05 Force max component initial, final = 0.62512 4.73556e-05 Final line search alpha, max atom move = 1 4.73556e-05 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26573 | 0.26573 | 0.26573 | 0.0 | 52.29 Neigh | 0.15231 | 0.15231 | 0.15231 | 0.0 | 29.97 Comm | 0.030849 | 0.030849 | 0.030849 | 0.0 | 6.07 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.04 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.21 Other | | 0.05808 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 772 Dangerous builds = 657 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92549 -235.27846 -235.27846 158.71969 34.574162 81.07471 360.51019 -235.27846 0 92600 -235.28172 -235.28172 -7.0872337 -3.2202356 -0.71295626 -17.328509 -235.28172 0 92700 -235.28182 -235.28182 5.8748043 3.1872918 1.4268969 13.010224 -235.28182 0 92800 -235.28187 -235.28187 -8.3100603 -9.7629239 -10.955143 -4.2121137 -235.28187 0 92900 -235.2819 -235.2819 -1.5261191 -1.0548035 -0.76929156 -2.7542623 -235.2819 0 93000 -235.28212 -235.28212 2.2505352 2.4896551 2.0808572 2.1810933 -235.28212 0 93100 -235.28216 -235.28216 2.4858831 1.7760928 4.4710111 1.2105455 -235.28216 0 93200 -235.28216 -235.28216 1.4103079 0.85124349 1.9527817 1.4268985 -235.28216 0 93300 -235.28216 -235.28216 -0.056955356 0.099667831 -0.21845644 -0.052077457 -235.28216 0 93400 -235.28216 -235.28216 -0.068254439 -0.10898188 -0.030134974 -0.065646465 -235.28216 0 93500 -235.28216 -235.28216 -0.0032526365 -0.0041801421 -0.0041228415 -0.0014549258 -235.28216 0 93600 -235.28216 -235.28216 -0.0024314144 -0.003461958 -0.00039794715 -0.0034343381 -235.28216 0 93700 -235.28216 -235.28216 7.7978743e-07 -4.5736919e-06 -1.5835915e-05 2.2748969e-05 -235.28216 0 93800 -235.28216 -235.28216 6.5480535e-08 6.8806726e-08 6.7733428e-08 5.990145e-08 -235.28216 0 93873 -235.28216 -235.28216 3.6411912e-09 4.8698415e-09 3.4176134e-09 2.6361187e-09 -235.28216 0 Loop time of 0.55667 on 1 procs for 1324 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 = -235.278463262 -235.282161607 -235.282161607 Force two-norm initial, final = 0.807724 1.98746e-11 Force max component initial, final = 0.772679 1.0445e-11 Final line search alpha, max atom move = 1 1.0445e-11 Iterations, force evaluations = 1324 2646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30278 | 0.30278 | 0.30278 | 0.0 | 54.39 Neigh | 0.15272 | 0.15272 | 0.15272 | 0.0 | 27.44 Comm | 0.033505 | 0.033505 | 0.033505 | 0.0 | 6.02 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.04 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.21 Other | | 0.06628 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 784 Dangerous builds = 677 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93873 -235.21601 -235.21601 268.31004 111.51623 169.34515 524.06874 -235.21601 0 93900 -235.22182 -235.22182 29.868244 6.560837 14.094641 68.949254 -235.22182 0 94000 -235.22309 -235.22309 -33.919206 -40.751388 -43.747081 -17.25915 -235.22309 0 94100 -235.22358 -235.22358 -9.7686 -3.6777417 -1.4620738 -24.165985 -235.22358 0 94200 -235.22383 -235.22383 9.9643865 4.8778982 3.0456726 21.969589 -235.22383 0 94300 -235.22399 -235.22399 -14.713598 -17.664032 -18.938858 -7.5379059 -235.22399 0 94400 -235.2241 -235.2241 -5.4134631 -2.0949157 -0.94986154 -13.195612 -235.2241 0 94500 -235.22418 -235.22418 6.1158151 3.055549 1.9982977 13.293599 -235.22418 0 94600 -235.22425 -235.22425 -9.7243494 -11.676217 -12.507867 -4.9889639 -235.22425 0 94700 -235.2243 -235.2243 -3.8798386 -1.5216265 -0.7261609 -9.3917285 -235.2243 0 94800 -235.22434 -235.22434 4.5275204 2.2879407 1.5344435 9.7601771 -235.22434 0 94900 -235.22438 -235.22438 -7.41299 -8.9038606 -9.5312615 -3.8038481 -235.22438 0 95000 -235.22441 -235.22441 -3.0834598 -1.2184093 -0.59885174 -7.4331183 -235.22441 0 95100 -235.22443 -235.22443 3.7332516 1.9822111 1.4048115 7.8127322 -235.22443 0 95200 -235.22446 -235.22446 -5.9360562 -7.0984455 -7.5861126 -3.1236104 -235.22446 0 95300 -235.22448 -235.22448 -2.7166858 -1.0558781 -0.50737185 -6.5868076 -235.22448 0 95400 -235.2245 -235.2245 3.3708594 2.0628642 1.6412066 6.4085073 -235.2245 0 95500 -235.22451 -235.22451 -4.9252778 -5.8479049 -6.2371576 -2.690771 -235.22451 0 95600 -235.22453 -235.22453 -2.2352128 -0.76691938 -0.2808852 -5.6578338 -235.22453 0 95700 -235.22454 -235.22454 2.9392396 1.7724239 1.3969738 5.6483212 -235.22454 0 95800 -235.22455 -235.22455 -4.2372161 -5.0380736 -5.3751354 -2.2984391 -235.22455 0 95900 -235.22457 -235.22457 -1.7812673 -0.49303422 -0.065021374 -4.7857463 -235.22457 0 96000 -235.22458 -235.22458 2.708265 1.6577637 1.3215579 5.1454734 -235.22458 0 96100 -235.22459 -235.22459 -3.6185865 -4.3534966 -4.6591081 -1.8431547 -235.22459 0 96200 -235.2246 -235.2246 -1.4580968 -0.28738249 0.10298696 -4.1898948 -235.2246 0 96300 -235.22461 -235.22461 2.651574 1.7219344 1.4284954 4.8042922 -235.22461 0 96400 -235.22461 -235.22461 -3.0520558 -3.73398 -4.0134226 -1.4087648 -235.22461 0 96500 -235.22462 -235.22462 -1.1814676 -0.050590489 0.32919763 -3.8230098 -235.22462 0 96600 -235.22463 -235.22463 2.442877 1.5707167 1.2953905 4.4625239 -235.22463 0 96700 -235.22464 -235.22464 -2.5565994 -3.1779197 -3.4295431 -1.0623355 -235.22464 0 96800 -235.22464 -235.22464 -0.94079932 0.18399364 0.56463065 -3.5710222 -235.22464 0 96900 -235.22465 -235.22465 2.1488996 1.3014929 1.0315479 4.113658 -235.22465 0 97000 -235.22466 -235.22466 -2.131841 -2.6748224 -2.8933833 -0.82731728 -235.22466 0 97100 -235.22481 -235.22481 -2.9340919 -6.9434244 -8.1240231 6.2651717 -235.22481 0 97200 -235.22482 -235.22482 -0.23686577 -0.48499136 0.04548653 -0.27109248 -235.22482 0 97300 -235.22483 -235.22483 -1.0771237 -0.50380488 -1.62316 -1.1044062 -235.22483 0 97400 -235.22483 -235.22483 0.014109102 0.027403892 4.0603428e-06 0.014919353 -235.22483 0 97500 -235.22483 -235.22483 0.022543804 0.054781119 -0.00041533454 0.013265627 -235.22483 0 97600 -235.22483 -235.22483 0.037646995 -0.0040725716 0.066141281 0.050872277 -235.22483 0 97700 -235.22483 -235.22483 0.007226369 0.018378111 -0.0001292928 0.0034302886 -235.22483 0 97702 -235.22483 -235.22483 0.0051899994 0.0036611846 0.0060144289 0.0058943847 -235.22483 0 Loop time of 2.50456 on 1 procs for 3829 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.216008873 -235.224825541 -235.224825541 Force two-norm initial, final = 1.22142 3.22154e-05 Force max component initial, final = 1.12353 1.28996e-05 Final line search alpha, max atom move = 1 1.28996e-05 Iterations, force evaluations = 3829 7658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98079 | 0.98079 | 0.98079 | 0.0 | 39.16 Neigh | 1.1215 | 1.1215 | 1.1215 | 0.0 | 44.78 Comm | 0.18746 | 0.18746 | 0.18746 | 0.0 | 7.48 Output | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.03 Modify | 0.0035233 | 0.0035233 | 0.0035233 | 0.0 | 0.14 Other | | 0.2106 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 5364 Dangerous builds = 4813 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97702 -235.1791 -235.1791 383.25909 221.33714 252.91467 675.52547 -235.1791 0 97800 -235.1939 -235.1939 -33.767093 -41.095139 -43.023434 -17.182706 -235.1939 0 97900 -235.19446 -235.19446 -11.0183 -3.6063585 -2.2525844 -27.195957 -235.19446 0 98000 -235.19483 -235.19483 12.685921 5.8626592 4.5278545 27.667248 -235.19483 0 98100 -235.1951 -235.1951 -18.600776 -22.584943 -23.743916 -9.4734697 -235.1951 0 98200 -235.19529 -235.19529 -7.0083699 -2.4192946 -1.5277047 -17.07811 -235.19529 0 98300 -235.19543 -235.19543 8.5065811 4.2448539 3.4044792 17.87041 -235.19543 0 98400 -235.19554 -235.19554 -12.950477 -15.721795 -16.541408 -6.5882276 -235.19554 0 98500 -235.19628 -235.19628 3.5898096 2.1895281 1.9178006 6.6621001 -235.19628 0 98600 -235.1963 -235.1963 -4.7019337 -5.6471536 -5.9438239 -2.5148236 -235.1963 0 98700 -235.19631 -235.19631 -1.9058319 -0.49649135 -0.20215719 -5.0188473 -235.19631 0 98800 -235.19632 -235.19632 2.8468254 1.6788689 1.4503971 5.41121 -235.19632 0 98900 -235.19633 -235.19633 -3.7701279 -4.5886598 -4.8403861 -1.8813378 -235.19633 0 99000 -235.19635 -235.19635 -1.4931509 -0.24494248 0.020094272 -4.2546046 -235.19635 0 99100 -235.19635 -235.19635 2.8519717 1.8304267 1.6373846 5.0881039 -235.19635 0 99200 -235.19636 -235.19636 -3.2524003 -4.029687 -4.2632027 -1.4643111 -235.19636 0 99300 -235.19637 -235.19637 -1.2685024 -0.067575692 0.19095776 -3.9288893 -235.19637 0 99400 -235.19638 -235.19638 2.6931766 1.722428 1.5385491 4.8185526 -235.19638 0 99500 -235.19639 -235.19639 -2.875209 -3.6101139 -3.8278612 -1.1876518 -235.19639 0 99600 -235.1964 -235.1964 -1.0933982 0.087283705 0.34499611 -3.7124743 -235.1964 0 99700 -235.19641 -235.19641 2.5281896 1.5890189 1.4088615 4.5866885 -235.19641 0 99800 -235.19641 -235.19641 -2.5582604 -3.2462383 -3.4488106 -0.97973219 -235.19641 0 99900 -235.19664 -235.19664 -0.80512459 -1.2364915 1.6473407 -2.8262229 -235.19664 0 100000 -235.19664 -235.19664 -0.33411245 -0.26734494 -0.62142933 -0.11356308 -235.19664 0 100100 -235.19664 -235.19664 -0.67071349 -1.3705105 -0.37674156 -0.26488842 -235.19664 0 100200 -235.19665 -235.19665 0.34693083 1.7015294 -0.30360093 -0.35713602 -235.19665 0 100300 -235.19665 -235.19665 -0.010468961 -0.0091340902 -0.0088575546 -0.013415239 -235.19665 0 100400 -235.19665 -235.19665 0.0011404368 0.00062502247 0.00092134774 0.0018749401 -235.19665 0 100496 -235.19665 -235.19665 -4.5953992e-05 -5.6409508e-05 -5.3553402e-05 -2.7899067e-05 -235.19665 0 Loop time of 1.77532 on 1 procs for 2794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.179098664 -235.196645679 -235.196645679 Force two-norm initial, final = 1.63901 1.88048e-07 Force max component initial, final = 1.44902 1.21115e-07 Final line search alpha, max atom move = 1 1.21115e-07 Iterations, force evaluations = 2794 5588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71275 | 0.71275 | 0.71275 | 0.0 | 40.15 Neigh | 0.77493 | 0.77493 | 0.77493 | 0.0 | 43.65 Comm | 0.12077 | 0.12077 | 0.12077 | 0.0 | 6.80 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.02 Modify | 0.0028231 | 0.0028231 | 0.0028231 | 0.0 | 0.16 Other | | 0.1636 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 3626 Dangerous builds = 3250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100496 -235.18894 -235.18894 322.58684 215.1 243.16315 509.49739 -235.18894 0 100500 -235.19089 -235.19089 99.959817 318.50835 133.10423 -151.73313 -235.19089 0 100600 -235.19383 -235.19383 8.6332333 12.869067 13.785755 -0.75512238 -235.19383 0 100700 -235.19401 -235.19401 -13.905207 -12.580177 -12.468589 -16.666857 -235.19401 0 100800 -235.19411 -235.19411 -5.3015236 -10.318603 -11.424073 5.8381052 -235.19411 0 100900 -235.19437 -235.19437 2.2879294 3.6602825 3.9559953 -0.75248976 -235.19437 0 101000 -235.19439 -235.19439 -4.7848336 -4.213963 -4.1557729 -5.984765 -235.19439 0 101100 -235.19441 -235.19441 -1.9215987 -3.8426664 -4.2406961 2.3185666 -235.19441 0 101200 -235.19442 -235.19442 24.859374 24.019392 24.134228 26.424502 -235.19442 0 101300 -235.1946 -235.1946 -7.2965429 -10.102296 -11.020073 -0.76725948 -235.1946 0 101400 -235.19463 -235.19463 -1.060637 -1.3872724 -2.813351 1.0187124 -235.19463 0 101500 -235.19464 -235.19464 -0.048912174 -0.18958348 0.020414351 0.022432611 -235.19464 0 101600 -235.19464 -235.19464 -0.44599791 -0.39094465 -0.24934148 -0.69770759 -235.19464 0 101700 -235.19464 -235.19464 -0.079119276 -0.018895026 -0.0088945946 -0.20956821 -235.19464 0 101800 -235.19464 -235.19464 -0.031786576 -0.053889818 -0.063667351 0.022197442 -235.19464 0 101900 -235.19464 -235.19464 -0.039782672 -0.034822366 -0.056897006 -0.027628642 -235.19464 0 102000 -235.19464 -235.19464 0.0083775356 0.0071842135 0.0068861132 0.01106228 -235.19464 0 102100 -235.19464 -235.19464 0.0095606668 -0.0094435731 0.022705437 0.015420137 -235.19464 0 102200 -235.19464 -235.19464 0.0066396771 -0.0028460533 0.013730725 0.0090343591 -235.19464 0 102256 -235.19464 -235.19464 0.015750955 0.015560921 0.015512233 0.016179712 -235.19464 0 Loop time of 0.864606 on 1 procs for 1760 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 = -235.18894348 -235.194638541 -235.194638541 Force two-norm initial, final = 1.30714 6.31659e-05 Force max component initial, final = 1.09378 3.47302e-05 Final line search alpha, max atom move = 1 3.47302e-05 Iterations, force evaluations = 1760 3520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42589 | 0.42589 | 0.42589 | 0.0 | 49.26 Neigh | 0.28655 | 0.28655 | 0.28655 | 0.0 | 33.14 Comm | 0.055061 | 0.055061 | 0.055061 | 0.0 | 6.37 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.03 Modify | 0.0016656 | 0.0016656 | 0.0016656 | 0.0 | 0.19 Other | | 0.09516 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1378 Dangerous builds = 1217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102256 -235.19386 -235.19386 278.17919 199.03616 233.3371 402.16432 -235.19386 0 102300 -235.1962 -235.1962 -4.7068092 -9.3495769 -9.9357145 5.1648639 -235.1962 0 102400 -235.19624 -235.19624 3.0612897 4.7509036 4.9496508 -0.51668528 -235.19624 0 102500 -235.19627 -235.19627 -5.3998776 -4.8162806 -4.7918185 -6.5915338 -235.19627 0 102600 -235.19629 -235.19629 -2.0245114 -4.1891181 -4.43969 2.555274 -235.19629 0 102700 -235.1963 -235.1963 2.4798599 3.6155869 3.7535223 0.070470393 -235.1963 0 102800 -235.19632 -235.19632 -3.8586709 -3.3203474 -3.2892825 -4.9663828 -235.19632 0 102900 -235.19633 -235.19633 -1.6328091 -3.3792395 -3.5804043 2.0612165 -235.19633 0 103000 -235.19634 -235.19634 2.6480575 3.4517721 3.5554795 0.93692078 -235.19634 0 103100 -235.19635 -235.19635 -2.986893 -2.3928537 -2.3496403 -4.2181851 -235.19635 0 103200 -235.19635 -235.19635 -1.4445919 -2.8522793 -3.0150174 1.533521 -235.19635 0 103300 -235.19636 -235.19636 3.171224 3.6895099 3.7662063 2.0579558 -235.19636 0 103400 -235.19646 -235.19646 -7.8334282 -7.3823035 -7.2553747 -8.8626064 -235.19646 0 103500 -235.19647 -235.19647 -0.18532741 -0.1511364 -0.078919482 -0.32592636 -235.19647 0 103600 -235.19647 -235.19647 -0.49937935 -1.9600283 1.1896389 -0.72774868 -235.19647 0 103700 -235.19647 -235.19647 0.029221431 -0.048794219 0.050332913 0.086125601 -235.19647 0 103800 -235.19647 -235.19647 -0.013284082 -0.012252862 -0.0029915422 -0.024607843 -235.19647 0 103900 -235.19647 -235.19647 -0.0095402631 -0.015884625 -0.0053515904 -0.0073845738 -235.19647 0 103966 -235.19647 -235.19647 -0.011943998 -0.0098476607 -0.015551105 -0.01043323 -235.19647 0 Loop time of 1.02913 on 1 procs for 1710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193861341 -235.196472882 -235.196472882 Force two-norm initial, final = 1.09147 5.33415e-05 Force max component initial, final = 0.863748 3.3408e-05 Final line search alpha, max atom move = 1 3.3408e-05 Iterations, force evaluations = 1710 3420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44071 | 0.44071 | 0.44071 | 0.0 | 42.82 Neigh | 0.41547 | 0.41547 | 0.41547 | 0.0 | 40.37 Comm | 0.069185 | 0.069185 | 0.069185 | 0.0 | 6.72 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.03 Modify | 0.0016518 | 0.0016518 | 0.0016518 | 0.0 | 0.16 Other | | 0.1019 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1871 Dangerous builds = 1661 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103966 -235.197 -235.197 280.33154 212.6707 235.26612 393.05781 -235.197 0 104000 -235.19914 -235.19914 -10.314889 -9.6488321 -6.5535695 -14.742266 -235.19914 0 104100 -235.19918 -235.19918 -3.1817123 -2.6153157 -2.5964244 -4.3333967 -235.19918 0 104200 -235.19919 -235.19919 -1.4638045 -3.0175167 -3.1102171 1.7363204 -235.19919 0 104300 -235.19919 -235.19919 3.0230813 3.633697 3.6785891 1.7569577 -235.19919 0 104400 -235.19929 -235.19929 -0.16132226 -5.4339706 0.74775771 4.2022461 -235.19929 0 104500 -235.19931 -235.19931 -0.029832325 -0.0051215455 -0.10304818 0.018672755 -235.19931 0 104600 -235.19931 -235.19931 -0.10387111 -0.003035819 0.0073541726 -0.31593167 -235.19931 0 104700 -235.19931 -235.19931 -0.010978069 0.025870171 0.0027123799 -0.061516759 -235.19931 0 104800 -235.19931 -235.19931 -0.00067250948 -0.0042054524 -0.0066065715 0.0087944955 -235.19931 0 104900 -235.19931 -235.19931 0.00090821549 0.0015135626 0.0016393987 -0.00042831486 -235.19931 0 105000 -235.19931 -235.19931 -0.0027876174 -0.0033131717 -0.0028867457 -0.0021629347 -235.19931 0 105071 -235.19931 -235.19931 -2.9829397e-07 2.2342263e-06 1.9222944e-06 -5.0514026e-06 -235.19931 0 Loop time of 0.482124 on 1 procs for 1105 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 = -235.19699864 -235.199306726 -235.199306726 Force two-norm initial, final = 1.0899 2.3268e-08 Force max component initial, final = 0.8445 1.08542e-08 Final line search alpha, max atom move = 0.5 5.4271e-09 Iterations, force evaluations = 1105 2209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25739 | 0.25739 | 0.25739 | 0.0 | 53.39 Neigh | 0.13718 | 0.13718 | 0.13718 | 0.0 | 28.45 Comm | 0.029171 | 0.029171 | 0.029171 | 0.0 | 6.05 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.21 Other | | 0.05723 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 674 Dangerous builds = 585 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105071 -235.2007 -235.2007 262.79647 206.80673 220.84518 360.73749 -235.2007 0 105100 -235.20212 -235.20212 -15.779889 -18.677237 -17.344894 -11.317536 -235.20212 0 105200 -235.20224 -235.20224 -5.5074389 -1.7380845 -1.6537736 -13.130459 -235.20224 0 105300 -235.2023 -235.2023 5.9927391 3.2631825 3.2035938 11.511441 -235.2023 0 105400 -235.20234 -235.20234 -7.2888926 -9.0571651 -9.1147256 -3.6947871 -235.20234 0 105500 -235.20238 -235.20238 -5.1585959 -4.5832724 -4.5789965 -6.3135187 -235.20238 0 105600 -235.20239 -235.20239 -1.9417153 -4.1336075 -4.1911423 2.4996038 -235.20239 0 105700 -235.20241 -235.20241 2.5062639 3.5598199 3.5894965 0.36947534 -235.20241 0 105800 -235.20249 -235.20249 6.3087475 4.4773091 4.4462043 10.002729 -235.20249 0 105900 -235.20253 -235.20253 -2.2275395 -2.5008234 -2.5069868 -1.6748082 -235.20253 0 106000 -235.20253 -235.20253 0.18420394 0.0019094971 0.3458535 0.20484882 -235.20253 0 106100 -235.20253 -235.20253 0.47992283 1.0235607 0.245771 0.17043677 -235.20253 0 106200 -235.20253 -235.20253 0.045068404 0.090348938 0.021365321 0.023490952 -235.20253 0 106300 -235.20253 -235.20253 0.016482153 0.024894992 0.0001407791 0.024410689 -235.20253 0 106400 -235.20253 -235.20253 0.013691379 0.013411255 0.0034328298 0.024230051 -235.20253 0 106500 -235.20253 -235.20253 -0.00045780938 -0.0027688284 0.0031718867 -0.0017764864 -235.20253 0 106600 -235.20253 -235.20253 -0.00087524786 0.00036138483 -0.0025524088 -0.00043471962 -235.20253 0 106649 -235.20253 -235.20253 0.00047998484 -0.0015223606 0.0010774333 0.0018848819 -235.20253 0 Loop time of 0.763212 on 1 procs for 1578 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 = -235.200699709 -235.20253459 -235.20253459 Force two-norm initial, final = 1.01614 5.79726e-06 Force max component initial, final = 0.775338 4.05174e-06 Final line search alpha, max atom move = 1 4.05174e-06 Iterations, force evaluations = 1578 3156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36583 | 0.36583 | 0.36583 | 0.0 | 47.93 Neigh | 0.26542 | 0.26542 | 0.26542 | 0.0 | 34.78 Comm | 0.048267 | 0.048267 | 0.048267 | 0.0 | 6.32 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.03 Modify | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 0.19 Other | | 0.08202 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1285 Dangerous builds = 1150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106649 -235.2044 -235.2044 227.27305 183.37702 191.59385 306.8483 -235.2044 0 106700 -235.20542 -235.20542 -11.478584 -14.342651 -14.368061 -5.725041 -235.20542 0 106800 -235.20548 -235.20548 -4.247728 -1.3483961 -1.3323234 -10.062464 -235.20548 0 106900 -235.20552 -235.20552 4.6797841 2.6103799 2.6000379 8.8289346 -235.20552 0 107000 -235.20554 -235.20554 -3.5842739 -2.5101322 -2.5057954 -5.736894 -235.20554 0 107100 -235.20565 -235.20565 -2.7791243 -1.0403553 -1.031505 -6.2655126 -235.20565 0 107200 -235.20567 -235.20567 -0.29432746 -0.45430375 -0.45381632 0.0251377 -235.20567 0 107300 -235.20567 -235.20567 -1.1775599 -1.4213233 -0.94548272 -1.1658736 -235.20567 0 107400 -235.20567 -235.20567 0.16349009 0.17845442 0.16623578 0.14578008 -235.20567 0 107500 -235.20567 -235.20567 0.1369165 0.14897314 0.11285577 0.14892058 -235.20567 0 107600 -235.20567 -235.20567 0.0050919072 0.009818853 0.0043227054 0.0011341631 -235.20567 0 107700 -235.20567 -235.20567 0.015646228 0.0026273643 0.021747712 0.022563608 -235.20567 0 107800 -235.20567 -235.20567 -0.0044545015 -0.008667039 -0.0019480906 -0.0027483749 -235.20567 0 107900 -235.20567 -235.20567 -0.0011905146 -0.0062108317 0.0041774059 -0.0015381181 -235.20567 0 107937 -235.20567 -235.20567 -3.1079819e-05 0.0011212011 -0.0023359638 0.0011215232 -235.20567 0 Loop time of 0.574478 on 1 procs for 1288 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 = -235.204401437 -235.205669799 -235.205669799 Force two-norm initial, final = 0.875429 8.32993e-06 Force max component initial, final = 0.659733 5.02333e-06 Final line search alpha, max atom move = 1 5.02333e-06 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30295 | 0.30295 | 0.30295 | 0.0 | 52.74 Neigh | 0.16803 | 0.16803 | 0.16803 | 0.0 | 29.25 Comm | 0.034929 | 0.034929 | 0.034929 | 0.0 | 6.08 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.03 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.21 Other | | 0.06716 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 824 Dangerous builds = 783 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107937 -235.20762 -235.20762 176.54572 145.5456 149.55151 234.54006 -235.20762 0 108000 -235.20804 -235.20804 -9.1038963 -2.7328039 -2.7248861 -21.853999 -235.20804 0 108100 -235.20818 -235.20818 7.1303305 3.7591984 3.758439 13.873354 -235.20818 0 108200 -235.20823 -235.20823 -7.1168696 -8.8872141 -8.8837791 -3.5796157 -235.20823 0 108300 -235.20828 -235.20828 15.475175 7.9654715 7.9665084 30.493545 -235.20828 0 108400 -235.20832 -235.20832 1.8306205 0.57122592 1.3577191 3.5629165 -235.20832 0 108500 -235.20833 -235.20833 -0.097005553 -0.42003896 -0.0292259 0.1582482 -235.20833 0 108600 -235.20834 -235.20834 -0.018550034 -0.024301215 -0.012733709 -0.018615177 -235.20834 0 108700 -235.20834 -235.20834 0.015896641 0.014739764 0.016036276 0.016913883 -235.20834 0 108800 -235.20834 -235.20834 1.7843237e-05 -0.00021544109 -2.160794e-05 0.00029057874 -235.20834 0 108866 -235.20834 -235.20834 5.2381794e-05 6.462542e-05 6.171838e-05 3.0801581e-05 -235.20834 0 Loop time of 0.46611 on 1 procs for 929 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20762406 -235.208335379 -235.208335379 Force two-norm initial, final = 0.677688 2.09233e-07 Force max component initial, final = 0.504412 1.39011e-07 Final line search alpha, max atom move = 1 1.39011e-07 Iterations, force evaluations = 929 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22923 | 0.22923 | 0.22923 | 0.0 | 49.18 Neigh | 0.15601 | 0.15601 | 0.15601 | 0.0 | 33.47 Comm | 0.028823 | 0.028823 | 0.028823 | 0.0 | 6.18 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.04 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.18 Other | | 0.05102 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 766 Dangerous builds = 703 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108866 -235.20976 -235.20976 106.87118 90.789483 89.57113 140.25292 -235.20976 0 108900 -235.20988 -235.20988 5.0602185 8.279927 8.2799897 -1.3792611 -235.20988 0 109000 -235.20995 -235.20995 -6.6461504 -6.0430178 -6.0429647 -7.8524689 -235.20995 0 109100 -235.20997 -235.20997 -1.8233528 -3.883112 -3.8832099 2.2962634 -235.20997 0 109200 -235.20998 -235.20998 3.019765 3.6296659 3.6296926 1.7999367 -235.20998 0 109300 -235.21001 -235.21001 -0.1848555 0.13264016 -0.62911024 -0.058096423 -235.21001 0 109400 -235.21001 -235.21001 -0.39596331 -0.36224823 -0.5688416 -0.2568001 -235.21001 0 109500 -235.21001 -235.21001 0.01527644 0.017948379 0.029794726 -0.0019137859 -235.21001 0 109600 -235.21001 -235.21001 -0.010394718 -0.0086528136 -0.019572021 -0.0029593193 -235.21001 0 109700 -235.21001 -235.21001 -0.00013546097 0.00029290757 -0.0016699331 0.00097064263 -235.21001 0 109800 -235.21001 -235.21001 -1.4879991e-06 -3.1988851e-06 -1.5648792e-06 2.9976708e-07 -235.21001 0 109806 -235.21001 -235.21001 1.2463064e-07 -5.0840848e-08 3.5133913e-07 7.3393643e-08 -235.21001 0 Loop time of 0.454382 on 1 procs for 940 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 = -235.209760315 -235.21001368 -235.21001368 Force two-norm initial, final = 0.4093 7.94204e-09 Force max component initial, final = 0.301701 1.92999e-09 Final line search alpha, max atom move = 0.5 9.64993e-10 Iterations, force evaluations = 940 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23422 | 0.23422 | 0.23422 | 0.0 | 51.55 Neigh | 0.13784 | 0.13784 | 0.13784 | 0.0 | 30.34 Comm | 0.028147 | 0.028147 | 0.028147 | 0.0 | 6.19 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.04 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.22 Other | | 0.05303 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 662 Dangerous builds = 600 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109806 -235.21015 -235.21015 9.0918909 7.8540961 7.5457314 11.875845 -235.21015 0 109900 -235.21015 -235.21015 -0.017341148 -0.036754072 0.028788815 -0.044058186 -235.21015 0 110000 -235.21015 -235.21015 -0.024176616 -0.06899481 0.0028690875 -0.0064041237 -235.21015 0 110100 -235.21015 -235.21015 -0.037780929 -0.033200102 -0.071654258 -0.0084884263 -235.21015 0 110200 -235.21015 -235.21015 0.03333857 0.044361406 0.031208721 0.024445584 -235.21015 0 110300 -235.21015 -235.21015 0.0060657833 0.0051296929 0.005376608 0.007691049 -235.21015 0 110339 -235.21015 -235.21015 1.7233474e-05 0.0005927578 -0.0015489126 0.0010078552 -235.21015 0 Loop time of 0.27839 on 1 procs for 533 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.210150089 -235.210151902 -235.210151902 Force two-norm initial, final = 0.0347986 4.21615e-06 Force max component initial, final = 0.0255498 3.33237e-06 Final line search alpha, max atom move = 1 3.33237e-06 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20183 | 0.20183 | 0.20183 | 0.0 | 72.50 Neigh | 0.0030959 | 0.0030959 | 0.0030959 | 0.0 | 1.11 Comm | 0.019761 | 0.019761 | 0.019761 | 0.0 | 7.10 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.0094981 | 0.0094981 | 0.0094981 | 0.0 | 3.41 Other | | 0.04411 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5808 Ave neighs/atom = 50.069 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110339 -235.20853 -235.20853 -94.531828 -81.14625 -79.668346 -122.78089 -235.20853 0 110400 -235.20871 -235.20871 -0.28352886 -0.49638197 -0.36878605 0.014581445 -235.20871 0 110500 -235.20871 -235.20871 0.0061888564 -0.081815382 -0.0060142188 0.10639617 -235.20871 0 110600 -235.20871 -235.20871 0.0048632288 0.0037464613 -0.01021817 0.021061395 -235.20871 0 110700 -235.20871 -235.20871 0.031234941 0.034819107 0.019329604 0.039556112 -235.20871 0 110800 -235.20871 -235.20871 0.0058166728 -0.0012845903 0.010611049 0.0081235599 -235.20871 0 110900 -235.20871 -235.20871 0.00041672477 0.00014455347 -2.3251918e-05 0.0011288728 -235.20871 0 110992 -235.20871 -235.20871 0.016092972 0.016833269 0.0092303972 0.02221525 -235.20871 0 Loop time of 0.439544 on 1 procs for 653 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208527242 -235.208714713 -235.208714713 Force two-norm initial, final = 0.36133 6.36971e-05 Force max component initial, final = 0.264155 4.77911e-05 Final line search alpha, max atom move = 1 4.77911e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32317 | 0.32317 | 0.32317 | 0.0 | 73.53 Neigh | 0.053687 | 0.053687 | 0.053687 | 0.0 | 12.21 Comm | 0.01088 | 0.01088 | 0.01088 | 0.0 | 2.48 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.15 Other | | 0.05101 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110992 -235.20555 -235.20555 -172.32563 -144.13202 -148.36551 -224.47935 -235.20555 0 111000 -235.20601 -235.20601 -38.967625 -18.774189 -24.820428 -73.308258 -235.20601 0 111100 -235.20616 -235.20616 -1.7408703 -2.8299797 -1.4606797 -0.93195139 -235.20616 0 111200 -235.20617 -235.20617 1.7528239 1.3051121 0.65181996 3.3015395 -235.20617 0 111300 -235.20617 -235.20617 -0.0027317704 -0.02438838 0.012477535 0.0037155344 -235.20617 0 111400 -235.20617 -235.20617 0.0049477239 0.0037221165 0.0018119965 0.0093090586 -235.20617 0 111500 -235.20617 -235.20617 0.0074968347 -0.0016966981 0.0035125749 0.020674627 -235.20617 0 111591 -235.20617 -235.20617 -0.0027673118 -0.0032685187 -0.0041496437 -0.00088377286 -235.20617 0 Loop time of 0.197531 on 1 procs for 599 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205545745 -235.2061701 -235.2061701 Force two-norm initial, final = 0.658874 1.29316e-05 Force max component initial, final = 0.482897 8.92545e-06 Final line search alpha, max atom move = 1 8.92545e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13181 | 0.13181 | 0.13181 | 0.0 | 66.73 Neigh | 0.025937 | 0.025937 | 0.025937 | 0.0 | 13.13 Comm | 0.01059 | 0.01059 | 0.01059 | 0.0 | 5.36 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.05 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.26 Other | | 0.02859 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 136 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111591 -235.20194 -235.20194 -226.68417 -186.04698 -195.8189 -298.18662 -235.20194 0 111600 -235.20233 -235.20233 -54.486322 -73.611689 -73.811751 -16.035527 -235.20233 0 111700 -235.20304 -235.20304 2.7091929 3.4861855 3.5160753 1.1253179 -235.20304 0 111800 -235.20308 -235.20308 16.006179 14.284528 14.557775 19.176235 -235.20308 0 111900 -235.20309 -235.20309 0.18629134 0.50618345 -0.064908508 0.11759907 -235.20309 0 112000 -235.20309 -235.20309 0.10028212 0.10324793 -0.11578905 0.31338749 -235.20309 0 112100 -235.20309 -235.20309 -0.055341346 -0.10460472 -0.086980033 0.025560711 -235.20309 0 112200 -235.20309 -235.20309 -0.069553598 -0.067369377 -0.10881797 -0.03247345 -235.20309 0 112300 -235.20309 -235.20309 -0.051408945 -0.015478579 -0.14370755 0.004959295 -235.20309 0 112400 -235.20309 -235.20309 -0.017127358 -0.040368783 0.016283937 -0.027297227 -235.20309 0 112500 -235.20309 -235.20309 -0.038935714 -0.047331186 -0.033864036 -0.035611921 -235.20309 0 112600 -235.20309 -235.20309 -0.014651384 -0.012515171 -0.017751008 -0.013687973 -235.20309 0 112700 -235.20309 -235.20309 -0.011155316 -0.00099235257 -0.020859789 -0.011613807 -235.20309 0 112761 -235.20309 -235.20309 0.0013079326 0.0010775123 0.0017698391 0.0010764464 -235.20309 0 Loop time of 0.433814 on 1 procs for 1170 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 = -235.201942339 -235.203091442 -235.203091442 Force two-norm initial, final = 0.868306 5.13216e-06 Force max component initial, final = 0.641321 3.80578e-06 Final line search alpha, max atom move = 1 3.80578e-06 Iterations, force evaluations = 1170 2339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27796 | 0.27796 | 0.27796 | 0.0 | 64.07 Neigh | 0.067743 | 0.067743 | 0.067743 | 0.0 | 15.62 Comm | 0.023802 | 0.023802 | 0.023802 | 0.0 | 5.49 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.04 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.25 Other | | 0.06302 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 298 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112761 -235.19818 -235.19818 -262.63086 -210.52179 -228.01316 -349.35762 -235.19818 0 112800 -235.19891 -235.19891 -38.668336 -49.682395 -50.319714 -16.002897 -235.19891 0 112900 -235.19946 -235.19946 -10.771975 -4.9019151 -4.6494774 -22.764531 -235.19946 0 113000 -235.1996 -235.1996 9.8675574 8.0924932 8.0503813 13.459798 -235.1996 0 113100 -235.19966 -235.19966 -8.5039239 -10.839716 -10.983038 -3.6890182 -235.19966 0 113200 -235.19969 -235.19969 -3.4034916 -1.2241287 -1.127188 -7.8591581 -235.19969 0 113300 -235.19971 -235.19971 3.8163173 2.3505135 2.2937709 6.8046674 -235.19971 0 113400 -235.19972 -235.19972 -4.4177523 -5.4714781 -5.538759 -2.2430198 -235.19972 0 113500 -235.1998 -235.1998 -26.058301 -25.957582 -27.629128 -24.588192 -235.1998 0 113600 -235.19984 -235.19984 3.9578433 7.6903294 6.5928161 -2.4096156 -235.19984 0 113700 -235.19985 -235.19985 0.12670203 0.24735115 0.097887735 0.034867191 -235.19985 0 113800 -235.19985 -235.19985 -0.42518766 -0.55990803 -0.12885515 -0.58679981 -235.19985 0 113900 -235.19985 -235.19985 0.11409972 0.15610859 -0.0018779224 0.18806851 -235.19985 0 114000 -235.19985 -235.19985 0.0066637079 0.0010101079 0.0043488252 0.014632191 -235.19985 0 114100 -235.19985 -235.19985 0.0052481518 0.0060576473 0.016045704 -0.0063588952 -235.19985 0 114200 -235.19985 -235.19985 0.0010125655 0.0018493453 -0.0016673341 0.0028556852 -235.19985 0 114300 -235.19985 -235.19985 1.2668716e-06 1.755884e-06 -3.3216913e-06 5.366422e-06 -235.19985 0 114400 -235.19985 -235.19985 3.0132485e-08 -3.109141e-08 1.1320757e-08 1.1016811e-07 -235.19985 0 114457 -235.19985 -235.19985 -2.0478283e-08 -5.4486813e-08 -1.0086268e-08 3.1382327e-09 -235.19985 0 Loop time of 0.843612 on 1 procs for 1696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198177004 -235.199848336 -235.199848336 Force two-norm initial, final = 1.00829 1.43863e-10 Force max component initial, final = 0.751169 1.17119e-10 Final line search alpha, max atom move = 1 1.17119e-10 Iterations, force evaluations = 1696 3391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40493 | 0.40493 | 0.40493 | 0.0 | 48.00 Neigh | 0.29202 | 0.29202 | 0.29202 | 0.0 | 34.62 Comm | 0.05312 | 0.05312 | 0.05312 | 0.0 | 6.30 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.03 Modify | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.18 Other | | 0.09173 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1470 Dangerous builds = 1397 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114457 -235.19482 -235.19482 -277.51174 -214.15516 -242.98301 -375.39705 -235.19482 0 114500 -235.19568 -235.19568 -24.89234 -10.173605 -8.9324897 -55.570926 -235.19568 0 114600 -235.19637 -235.19637 19.231937 15.115544 14.885926 27.694341 -235.19637 0 114700 -235.19657 -235.19657 -12.716108 -16.26046 -16.683077 -5.2047868 -235.19657 0 114800 -235.19665 -235.19665 -5.6846865 -2.5397115 -2.2616629 -12.252685 -235.19665 0 114900 -235.19669 -235.19669 5.1839618 3.2130003 3.059111 9.2797741 -235.19669 0 115000 -235.19672 -235.19672 -6.0987849 -7.5163346 -7.6936705 -3.0863496 -235.19672 0 115100 -235.19674 -235.19674 -2.6986495 -0.85596989 -0.68914767 -6.5508309 -235.19674 0 115200 -235.19685 -235.19685 -0.88807023 -0.43578907 -0.3992364 -1.8291852 -235.19685 0 115300 -235.19689 -235.19689 -1.8953466 -6.9104793 0.046798605 1.177641 -235.19689 0 115400 -235.19691 -235.19691 -0.1976025 -0.40349152 -0.027258507 -0.16205746 -235.19691 0 115500 -235.19691 -235.19691 -0.035518948 -0.067741539 -0.041865812 0.0030505058 -235.19691 0 115600 -235.19691 -235.19691 -0.083323874 -0.086062821 0.017717587 -0.18162639 -235.19691 0 115700 -235.19691 -235.19691 -0.00065300343 -0.001525799 -0.0012693758 0.00083616459 -235.19691 0 115800 -235.19691 -235.19691 4.8176127e-06 -5.3557045e-06 3.8504331e-05 -1.8695789e-05 -235.19691 0 115801 -235.19691 -235.19691 0.00018577501 6.3883156e-05 0.00014629772 0.00034714416 -235.19691 0 Loop time of 0.75701 on 1 procs for 1344 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194821145 -235.196906821 -235.196906821 Force two-norm initial, final = 1.06959 8.24195e-07 Force max component initial, final = 0.806894 7.46087e-07 Final line search alpha, max atom move = 1 7.46087e-07 Iterations, force evaluations = 1344 2688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31471 | 0.31471 | 0.31471 | 0.0 | 41.57 Neigh | 0.31955 | 0.31955 | 0.31955 | 0.0 | 42.21 Comm | 0.050051 | 0.050051 | 0.050051 | 0.0 | 6.61 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.03 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.16 Other | | 0.07128 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1532 Dangerous builds = 1463 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115801 -235.19253 -235.19253 -270.39603 -195.62719 -239.54749 -376.01341 -235.19253 0 115900 -235.19392 -235.19392 -30.939863 -37.668169 -39.198043 -15.953377 -235.19392 0 116000 -235.19429 -235.19429 -10.627512 -4.2346317 -3.1793374 -24.468567 -235.19429 0 116100 -235.19445 -235.19445 9.5970853 6.0070247 5.5043967 17.279834 -235.19445 0 116200 -235.19454 -235.19454 -10.173976 -12.489961 -13.006809 -5.0251571 -235.19454 0 116300 -235.19459 -235.19459 -4.3068038 -1.6725454 -1.2397832 -10.008083 -235.19459 0 116400 -235.19463 -235.19463 4.7635879 2.8676959 2.5905526 8.8325154 -235.19463 0 116500 -235.19465 -235.19465 -5.9299293 -7.2263416 -7.5197541 -3.0436923 -235.19465 0 116600 -235.19483 -235.19483 -30.93565 -28.325175 -28.080466 -36.401308 -235.19483 0 116700 -235.19485 -235.19485 0.029856987 -1.4291365 1.0203128 0.49839464 -235.19485 0 116800 -235.19485 -235.19485 1.5157155 1.4009222 1.4724772 1.673747 -235.19485 0 116900 -235.19485 -235.19485 0.039155863 -0.040837966 0.12442202 0.033883533 -235.19485 0 117000 -235.19485 -235.19485 0.001862313 -0.0014028252 0.0044271644 0.0025625997 -235.19485 0 117100 -235.19485 -235.19485 0.00067640315 0.0010305872 0.00027611333 0.00072250893 -235.19485 0 117200 -235.19485 -235.19485 7.2080642e-05 -1.9677302e-05 0.00014580391 9.0115316e-05 -235.19485 0 117300 -235.19485 -235.19485 2.5361955e-05 -6.6811272e-06 -8.7284597e-06 9.1495452e-05 -235.19485 0 117400 -235.19485 -235.19485 -1.0116748e-05 -1.4432327e-05 -1.6292573e-05 3.7465806e-07 -235.19485 0 117498 -235.19485 -235.19485 7.0874951e-06 2.3154874e-06 2.3976185e-06 1.6549379e-05 -235.19485 0 Loop time of 0.836238 on 1 procs for 1697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19252746 -235.194852881 -235.194852881 Force two-norm initial, final = 1.05014 3.64812e-08 Force max component initial, final = 0.80793 3.55575e-08 Final line search alpha, max atom move = 1 3.55575e-08 Iterations, force evaluations = 1697 3393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39639 | 0.39639 | 0.39639 | 0.0 | 47.40 Neigh | 0.29708 | 0.29708 | 0.29708 | 0.0 | 35.53 Comm | 0.053154 | 0.053154 | 0.053154 | 0.0 | 6.36 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.03 Modify | 0.0015066 | 0.0015066 | 0.0015066 | 0.0 | 0.18 Other | | 0.08786 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1488 Dangerous builds = 1397 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117498 -235.19225 -235.19225 -252.52755 -163.30253 -221.61372 -372.66641 -235.19225 0 117500 -235.1925 -235.1925 69.053783 127.43875 90.249336 -10.526741 -235.1925 0 117600 -235.19511 -235.19511 5.7388165 3.5558071 3.1389668 10.521675 -235.19511 0 117700 -235.19514 -235.19514 -6.9609552 -8.4297245 -8.8924909 -3.5606503 -235.19514 0 117800 -235.19517 -235.19517 -3.1783509 -1.2695907 -0.85624187 -7.40922 -235.19517 0 117900 -235.19519 -235.19519 3.8531048 2.4572151 2.1939772 6.9081221 -235.19519 0 118000 -235.19521 -235.19521 -5.0456342 -6.0611674 -6.3852602 -2.690475 -235.19521 0 118100 -235.19522 -235.19522 -2.2219626 -0.68940857 -0.35547097 -5.6210084 -235.19522 0 118200 -235.19524 -235.19524 3.0724309 1.8652129 1.6317827 5.7202971 -235.19524 0 118300 -235.19525 -235.19525 -4.0115505 -4.8479124 -5.1122134 -2.0745259 -235.19525 0 118400 -235.19526 -235.19526 -1.5594314 -0.28950273 -0.0091273081 -4.379664 -235.19526 0 118500 -235.19527 -235.19527 2.9159958 1.9233259 1.7374658 5.0871956 -235.19527 0 118600 -235.19528 -235.19528 -3.0622601 -3.8243709 -4.0557655 -1.3066439 -235.19528 0 118700 -235.19529 -235.19529 -1.1092946 0.057265506 0.32030158 -3.7054508 -235.19529 0 118800 -235.19529 -235.19529 2.514357 1.5907043 1.4133397 4.539027 -235.19529 0 118900 -235.1953 -235.1953 -2.3126402 -2.9629735 -3.15544 -0.8195071 -235.1953 0 119000 -235.19543 -235.19543 -0.28875258 -0.60566761 -0.68385779 0.42326767 -235.19543 0 119100 -235.19544 -235.19544 -0.015846766 -0.050333127 -0.021693975 0.024486804 -235.19544 0 119200 -235.19544 -235.19544 0.053595263 0.045728286 0.10984112 0.0052163852 -235.19544 0 119300 -235.19544 -235.19544 0.0032700531 0.0055186917 0.00095549246 0.0033359752 -235.19544 0 119400 -235.19544 -235.19544 0.0010281911 0.0018415232 0.00099294373 0.00025010627 -235.19544 0 119401 -235.19544 -235.19544 -0.0012872224 0.00046910946 -0.00050802589 -0.0038227509 -235.19544 0 Loop time of 1.10031 on 1 procs for 1903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19224717 -235.195435614 -235.195435614 Force two-norm initial, final = 0.99987 8.4982e-06 Force max component initial, final = 0.800444 8.21147e-06 Final line search alpha, max atom move = 1 8.21147e-06 Iterations, force evaluations = 1903 3805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4517 | 0.4517 | 0.4517 | 0.0 | 41.05 Neigh | 0.47515 | 0.47515 | 0.47515 | 0.0 | 43.18 Comm | 0.072777 | 0.072777 | 0.072777 | 0.0 | 6.61 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.03 Modify | 0.001684 | 0.001684 | 0.001684 | 0.0 | 0.15 Other | | 0.09871 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 2463 Dangerous builds = 2203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119401 -235.20398 -235.20398 -301.39921 -168.88052 -229.32479 -505.99232 -235.20398 0 119500 -235.21622 -235.21622 -7.23322 -2.6002271 -2.1075846 -16.991848 -235.21622 0 119600 -235.21636 -235.21636 -3.6881907 -7.0240601 -8.0877862 4.0472741 -235.21636 0 119700 -235.21641 -235.21641 3.4043468 5.3347194 5.9758226 -1.0975016 -235.21641 0 119800 -235.21647 -235.21647 5.1258021 3.0902535 2.550716 9.7364366 -235.21647 0 119900 -235.21651 -235.21651 -7.3787217 -8.8749125 -9.437966 -3.8232865 -235.21651 0 120000 -235.21654 -235.21654 -3.5836083 -1.4859901 -0.89638713 -8.3684475 -235.21654 0 120100 -235.21657 -235.21657 4.2217727 2.4269224 1.9453585 8.2930373 -235.21657 0 120200 -235.21659 -235.21659 -6.5300424 -7.8542878 -8.3515438 -3.3842956 -235.21659 0 120300 -235.21662 -235.21662 -3.2112764 -1.3251503 -0.79517561 -7.5135032 -235.21662 0 120400 -235.21664 -235.21664 3.8661693 2.3464481 1.9427074 7.3093524 -235.21664 0 120500 -235.21666 -235.21666 -5.7241215 -6.8415415 -7.2639281 -3.0668951 -235.21666 0 120600 -235.21668 -235.21668 -2.9891173 -1.2103506 -0.70954077 -7.0474606 -235.21668 0 120700 -235.2167 -235.2167 3.5762963 2.273058 1.9299321 6.525899 -235.2167 0 120800 -235.21672 -235.21672 -5.1331267 -6.1161473 -6.4887011 -2.7945315 -235.21672 0 120900 -235.21674 -235.21674 -2.5450999 -0.93064109 -0.4734899 -6.2311686 -235.21674 0 121000 -235.21675 -235.21675 3.2217368 1.9876471 1.6598352 6.0177282 -235.21675 0 121100 -235.21677 -235.21677 -4.665984 -5.5593604 -5.897711 -2.5408805 -235.21677 0 121200 -235.21678 -235.21678 -2.1731345 -0.70139492 -0.28244247 -5.535566 -235.21678 0 121300 -235.21679 -235.21679 2.9641297 1.7983721 1.487182 5.6068351 -235.21679 0 121400 -235.21681 -235.21681 -4.2603529 -5.0832898 -5.3942366 -2.3035324 -235.21681 0 121500 -235.21682 -235.21682 -1.8790219 -0.52527949 -0.13813514 -4.9736511 -235.21682 0 121600 -235.21683 -235.21683 2.7702666 1.668955 1.3742329 5.2676118 -235.21683 0 121700 -235.21684 -235.21684 -3.9065305 -4.6722451 -4.9606029 -2.0867436 -235.21684 0 121800 -235.21685 -235.21685 -1.6418488 -0.38189049 -0.019996844 -4.5236592 -235.21685 0 121900 -235.21686 -235.21686 2.7347321 1.7189106 1.4494067 5.0358791 -235.21686 0 122000 -235.21687 -235.21687 -3.4885508 -4.2329063 -4.5087293 -1.7240167 -235.21687 0 122100 -235.21688 -235.21688 -1.4436982 -0.25326073 0.090224922 -4.1680587 -235.21688 0 122200 -235.21689 -235.21689 2.7336106 1.8032438 1.559489 4.838099 -235.21689 0 122300 -235.2169 -235.2169 -3.1337514 -3.8492552 -4.1111984 -1.4408006 -235.2169 0 122400 -235.2169 -235.2169 -1.2609206 -0.11205396 0.22133459 -3.8920424 -235.2169 0 122500 -235.21691 -235.21691 2.5832199 1.6855655 1.4493936 4.6147007 -235.21691 0 122600 -235.21692 -235.21692 -2.7621425 -3.4727221 -3.727873 -1.0858323 -235.21692 0 122700 -235.21693 -235.21693 -1.0983533 0.037606125 0.36935637 -3.7020225 -235.21693 0 122800 -235.21694 -235.21694 2.4035401 1.5314747 1.3003364 4.3788091 -235.21694 0 122900 -235.21694 -235.21694 -2.4878498 -3.1291905 -3.3593515 -0.97500735 -235.21694 0 123000 -235.21695 -235.21695 -0.92670641 0.20012219 0.53152013 -3.5117615 -235.21695 0 123100 -235.21696 -235.21696 2.1166115 1.2572272 1.0256977 4.0669095 -235.21696 0 123200 -235.21713 -235.21713 -0.049988525 6.112064 8.0130538 -14.275083 -235.21713 0 123300 -235.21715 -235.21715 1.2885251 0.96134552 1.797735 1.1064946 -235.21715 0 123400 -235.21716 -235.21716 -0.0040524899 -0.0058294837 -0.13894242 0.13261444 -235.21716 0 123500 -235.21716 -235.21716 -0.15866668 -0.31108609 0.18854897 -0.35346291 -235.21716 0 123600 -235.21717 -235.21717 -1.849488 -1.9894722 -2.041285 -1.5177069 -235.21717 0 123700 -235.21746 -235.21746 -19.239414 -3.7745278 -6.1075751 -47.836138 -235.21746 0 123800 -235.21786 -235.21786 -5.7942109 -2.3305925 -1.2244041 -13.827636 -235.21786 0 123900 -235.21794 -235.21794 5.9693644 3.1296316 2.2300287 12.548433 -235.21794 0 124000 -235.21927 -235.21927 13.723566 16.306493 9.0327629 15.831442 -235.21927 0 124100 -235.21931 -235.21931 -7.1030143 -8.5488974 -9.1850314 -3.575114 -235.21931 0 124200 -235.21934 -235.21934 -2.9302326 -1.1737667 -0.54187101 -7.0750601 -235.21934 0 124300 -235.21937 -235.21937 3.8078049 1.9690798 1.3209303 8.1334048 -235.21937 0 124400 -235.21939 -235.21939 -6.4555426 -7.761712 -8.3411492 -3.2637665 -235.21939 0 124401 -235.21939 -235.21939 -2.9676445 -5.4506537 -6.4335592 2.9812795 -235.21939 0 Loop time of 3.24781 on 1 procs for 5000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.203978421 -235.219392322 -235.219392461 Force two-norm initial, final = 1.25853 0.021494 Force max component initial, final = 1.08637 0.0138066 Final line search alpha, max atom move = 0.238985 0.00329957 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2234 | 1.2234 | 1.2234 | 0.0 | 37.67 Neigh | 1.5133 | 1.5133 | 1.5133 | 0.0 | 46.59 Comm | 0.22528 | 0.22528 | 0.22528 | 0.0 | 6.94 Output | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.03 Modify | 0.0047526 | 0.0047526 | 0.0047526 | 0.0 | 0.15 Other | | 0.2803 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 7614 Dangerous builds = 6829 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124401 -235.2551 -235.2551 -271.42855 -132.76859 -197.83236 -483.68469 -235.2551 0 124500 -235.26517 -235.26517 -15.50901 -7.1116898 -1.7013789 -37.71396 -235.26517 0 124600 -235.26591 -235.26591 20.662523 11.920889 6.5746411 43.49204 -235.26591 0 124700 -235.2666 -235.2666 -33.566956 -39.549019 -44.275559 -16.876291 -235.2666 0 124800 -235.27097 -235.27097 4.516083 1.9383902 0.4733762 11.136483 -235.27097 0 124900 -235.27103 -235.27103 -8.4479832 -9.9821787 -11.095531 -4.2662401 -235.27103 0 125000 -235.27106 -235.27106 -3.2948496 -1.5441161 -0.52449262 -7.81594 -235.27106 0 125100 -235.27109 -235.27109 3.9566925 2.285893 1.3398229 8.2443615 -235.27109 0 125200 -235.27112 -235.27112 -6.1819753 -7.2750971 -8.0755201 -3.1953088 -235.27112 0 125300 -235.27114 -235.27114 -2.8327183 -1.3038278 -0.411443 -6.7828843 -235.27114 0 125400 -235.27116 -235.27116 3.5700009 2.3039473 1.5961308 6.8099246 -235.27116 0 125500 -235.27118 -235.27118 -5.1799502 -6.0507562 -6.6941329 -2.7949616 -235.27118 0 125600 -235.27119 -235.27119 -2.5442299 -1.1338523 -0.30946656 -6.189371 -235.27119 0 125700 -235.27121 -235.27121 3.1989063 2.1228779 1.5237986 5.9500424 -235.27121 0 125800 -235.27122 -235.27122 -4.5395243 -5.2914213 -5.8483527 -2.478799 -235.27122 0 125900 -235.27124 -235.27124 -2.0708267 -0.82172678 -0.087956137 -5.302797 -235.27124 0 126000 -235.27125 -235.27125 2.8855366 1.8870713 1.3287776 5.4407609 -235.27125 0 126100 -235.27126 -235.27126 -4.0457133 -4.7235263 -5.2246609 -2.1889527 -235.27126 0 126200 -235.27127 -235.27127 -1.732926 -0.60589744 0.059274211 -4.6521546 -235.27127 0 126300 -235.27128 -235.27128 2.7408666 1.8260248 1.3157967 5.0807783 -235.27128 0 126400 -235.27129 -235.27129 -3.5557445 -4.1963375 -4.6646696 -1.8062262 -235.27129 0 126500 -235.2713 -235.2713 -1.4805473 -0.43099631 0.19153565 -4.2021812 -235.2713 0 126600 -235.27131 -235.27131 2.6881837 1.8566702 1.3964346 4.8114464 -235.27131 0 126700 -235.27132 -235.27132 -3.1208508 -3.7271795 -4.1656143 -1.4697586 -235.27132 0 126800 -235.27133 -235.27133 -1.2501735 -0.23952022 0.36375594 -3.8747561 -235.27133 0 126900 -235.27133 -235.27133 2.6414235 1.8337013 1.386748 4.7038211 -235.27133 0 127000 -235.27134 -235.27134 -2.7300619 -3.2959563 -3.7015707 -1.1926589 -235.27134 0 127100 -235.27135 -235.27135 -1.0417859 -0.050134022 0.5457851 -3.6210087 -235.27135 0 127200 -235.27136 -235.27136 2.3249674 1.5517877 1.1194234 4.3036911 -235.27136 0 127300 -235.27136 -235.27136 -2.3496495 -2.851077 -3.2091752 -0.98869633 -235.27136 0 127400 -235.27154 -235.27154 -1.3732349 -3.8755072 -5.4659155 5.221718 -235.27154 0 127500 -235.27155 -235.27155 0.27162687 0.41658028 0.22920406 0.16909626 -235.27155 0 127600 -235.27155 -235.27155 -0.071386733 -0.082306648 -0.085255346 -0.046598203 -235.27155 0 127700 -235.27156 -235.27156 0.025181403 0.024972294 0.030631665 0.019940251 -235.27156 0 127800 -235.27156 -235.27156 0.031024206 0.040371828 0.031311624 0.021389165 -235.27156 0 127900 -235.27156 -235.27156 0.025980855 0.044405531 0.00052743313 0.0330096 -235.27156 0 128000 -235.27156 -235.27156 0.051866672 0.048463185 0.06086378 0.046273052 -235.27156 0 128100 -235.27156 -235.27156 0.0054666881 0.0013013517 0.011566784 0.0035319282 -235.27156 0 128200 -235.27156 -235.27156 0.013968234 0.010836523 0.022535255 0.0085329241 -235.27156 0 128300 -235.27156 -235.27156 -0.0034142415 0.013164458 0.00045067344 -0.023857856 -235.27156 0 128400 -235.27156 -235.27156 -0.014817184 -0.030538063 -0.0091034627 -0.0048100275 -235.27156 0 128500 -235.27156 -235.27156 -0.00053723719 0.0016132725 -0.0011377531 -0.0020872309 -235.27156 0 128600 -235.27156 -235.27156 -0.0004696727 0.0012854782 -0.00039162295 -0.0023028734 -235.27156 0 128617 -235.27156 -235.27156 6.5653078e-06 -1.0759453e-05 -4.1652402e-05 7.2107779e-05 -235.27156 0 Loop time of 2.32584 on 1 procs for 4216 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 = -235.25509951 -235.2715554 -235.2715554 Force two-norm initial, final = 1.17068 2.18748e-06 Force max component initial, final = 1.0379 6.5368e-07 Final line search alpha, max atom move = 1 6.5368e-07 Iterations, force evaluations = 4216 8432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97529 | 0.97529 | 0.97529 | 0.0 | 41.93 Neigh | 0.969 | 0.969 | 0.969 | 0.0 | 41.66 Comm | 0.15619 | 0.15619 | 0.15619 | 0.0 | 6.72 Output | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.03 Modify | 0.0037601 | 0.0037601 | 0.0037601 | 0.0 | 0.16 Other | | 0.2209 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 4921 Dangerous builds = 4403 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128617 -235.32883 -235.32883 -167.61324 -38.786417 -99.444865 -364.60844 -235.32883 0 128700 -235.33153 -235.33153 -43.440259 -39.359471 -37.270421 -53.690886 -235.33153 0 128800 -235.33226 -235.33226 -11.030498 -18.642144 -25.959582 11.510232 -235.33226 0 128900 -235.33249 -235.33249 6.5279398 8.9089276 11.431932 -0.75703976 -235.33249 0 129000 -235.3326 -235.3326 -10.401494 -9.5148034 -8.9928014 -12.696877 -235.3326 0 129100 -235.33267 -235.33267 -4.4229813 -7.3224712 -10.223708 4.2772355 -235.33267 0 129200 -235.33271 -235.33271 3.4117744 4.5999783 5.8784157 -0.24307078 -235.33271 0 129300 -235.33275 -235.33275 -6.4713514 -5.9180218 -5.5878429 -7.9081894 -235.33275 0 129400 -235.33288 -235.33288 -3.3107017 -3.8360665 -4.4582826 -1.6377559 -235.33288 0 129500 -235.33289 -235.33289 -1.1135053 -0.240199 0.56575117 -3.6660682 -235.33289 0 129600 -235.33289 -235.33289 2.3551393 1.6774743 1.0968715 4.2910722 -235.33289 0 129700 -235.33297 -235.33297 -8.1605179 -4.4284034 -1.2075418 -18.845608 -235.33297 0 129800 -235.33301 -235.33301 0.41264391 6.1008909 3.7279046 -8.5908638 -235.33301 0 129900 -235.33302 -235.33302 4.711789 3.6417158 6.6494722 3.844179 -235.33302 0 130000 -235.33302 -235.33302 0.070666851 -0.13049491 0.36952112 -0.027025662 -235.33302 0 130100 -235.33302 -235.33302 0.16840152 0.25424087 0.1267038 0.12425989 -235.33302 0 130195 -235.33302 -235.33302 -0.010110082 -0.017189652 -0.004361704 -0.008778891 -235.33302 0 Loop time of 1.00229 on 1 procs for 1578 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328827252 -235.333020086 -235.333020086 Force two-norm initial, final = 0.826571 4.35937e-05 Force max component initial, final = 0.781725 3.68267e-05 Final line search alpha, max atom move = 1 3.68267e-05 Iterations, force evaluations = 1578 3156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42197 | 0.42197 | 0.42197 | 0.0 | 42.10 Neigh | 0.4296 | 0.4296 | 0.4296 | 0.0 | 42.86 Comm | 0.061456 | 0.061456 | 0.061456 | 0.0 | 6.13 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 0.15 Other | | 0.08755 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1892 Dangerous builds = 1680 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130195 -235.38314 -235.38314 -128.72084 -49.34147 -59.740812 -277.08022 -235.38314 0 130200 -235.3835 -235.3835 -79.514819 -66.155173 -58.071372 -114.31791 -235.3835 0 130300 -235.38475 -235.38475 -13.049612 -21.929177 -31.034147 13.814489 -235.38475 0 130400 -235.38504 -235.38504 6.6071003 8.9841828 11.699043 -0.86192478 -235.38504 0 130500 -235.38515 -235.38515 -9.9199215 -9.0864045 -8.5613879 -12.111972 -235.38515 0 130600 -235.3852 -235.3852 -3.8846111 -6.3657401 -9.0655804 3.777487 -235.3852 0 130700 -235.38524 -235.38524 2.875457 3.8478618 4.989353 -0.21084381 -235.38524 0 130800 -235.38526 -235.38526 -5.2895528 -4.8202889 -4.5078095 -6.5405601 -235.38526 0 130900 -235.38528 -235.38528 -1.8892312 -6.3138191 -10.991115 11.637241 -235.38528 0 131000 -235.38543 -235.38543 -0.78990396 -0.73767492 -0.78489526 -0.8471417 -235.38543 0 131100 -235.38544 -235.38544 -0.023082634 -0.13385329 -0.024493076 0.089098467 -235.38544 0 131200 -235.38544 -235.38544 -1.0839183 -1.7876578 -0.57344382 -0.89065319 -235.38544 0 131300 -235.38544 -235.38544 0.03843373 0.036731144 0.037002154 0.041567891 -235.38544 0 131335 -235.38544 -235.38544 -0.011740299 -0.0065251672 -0.00901641 -0.019679319 -235.38544 0 Loop time of 0.696907 on 1 procs for 1140 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.383142988 -235.385438192 -235.385438192 Force two-norm initial, final = 0.625392 5.00214e-05 Force max component initial, final = 0.593886 4.21946e-05 Final line search alpha, max atom move = 1 4.21946e-05 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29941 | 0.29941 | 0.29941 | 0.0 | 42.96 Neigh | 0.2713 | 0.2713 | 0.2713 | 0.0 | 38.93 Comm | 0.060055 | 0.060055 | 0.060055 | 0.0 | 8.62 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.03 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.16 Other | | 0.06486 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1288 Dangerous builds = 1140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131335 -235.4226 -235.4226 -112.97006 -82.396419 -28.736659 -227.77709 -235.4226 0 131400 -235.42362 -235.42362 -32.593244 -29.67261 -28.261158 -39.845965 -235.42362 0 131500 -235.42403 -235.42403 -7.9962358 -13.903155 -18.745379 8.6598264 -235.42403 0 131600 -235.42416 -235.42416 4.3749655 6.2133712 7.8193953 -0.90787017 -235.42416 0 131700 -235.42421 -235.42421 -9.1593084 -8.4036609 -7.9743895 -11.099875 -235.42421 0 131800 -235.42424 -235.42424 -2.6689386 -4.6550873 -6.3630825 3.0113542 -235.42424 0 131900 -235.42426 -235.42426 2.2550942 3.2078849 4.062454 -0.50505624 -235.42426 0 132000 -235.42428 -235.42428 -4.1091766 -3.6673307 -3.3810323 -5.2791668 -235.42428 0 132100 -235.42437 -235.42437 5.2991346 1.7506885 6.3370547 7.8096606 -235.42437 0 132200 -235.4244 -235.4244 -1.715858 -5.4020768 -0.82682066 1.0813234 -235.4244 0 132300 -235.4244 -235.4244 0.0090600292 0.17397311 -0.29480177 0.14800874 -235.4244 0 132400 -235.4244 -235.4244 -0.00091201787 -0.00046729649 -0.0023128237 4.4066583e-05 -235.4244 0 132429 -235.4244 -235.4244 -0.00068702847 0.0064921563 0.00092975797 -0.0094829997 -235.4244 0 Loop time of 0.698819 on 1 procs for 1094 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 = -235.422601306 -235.424402688 -235.424402688 Force two-norm initial, final = 0.530382 2.57668e-05 Force max component initial, final = 0.488103 2.03269e-05 Final line search alpha, max atom move = 1 2.03269e-05 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29874 | 0.29874 | 0.29874 | 0.0 | 42.75 Neigh | 0.28545 | 0.28545 | 0.28545 | 0.0 | 40.85 Comm | 0.046195 | 0.046195 | 0.046195 | 0.0 | 6.61 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.17 Other | | 0.06708 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1314 Dangerous builds = 1165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132429 -235.44924 -235.44924 -78.905143 -64.457889 4.0326555 -176.29019 -235.44924 0 132500 -235.45027 -235.45027 -27.251593 -24.59709 -23.548436 -33.609252 -235.45027 0 132600 -235.45058 -235.45058 -6.3561786 -11.951809 -15.209612 8.0928848 -235.45058 0 132700 -235.45069 -235.45069 3.8495279 5.8741906 7.089912 -1.415519 -235.45069 0 132800 -235.45074 -235.45074 -5.8336632 -5.2145163 -4.9109136 -7.3755597 -235.45074 0 132900 -235.45076 -235.45076 -1.9323277 -3.6853367 -4.7729915 2.6613452 -235.45076 0 133000 -235.45078 -235.45078 2.2356019 3.1489473 3.7294805 -0.17162219 -235.45078 0 133100 -235.45079 -235.45079 -3.4188743 -2.9659367 -2.7237221 -4.566964 -235.45079 0 133200 -235.45086 -235.45086 -1.283032 -0.48794389 0.0045375422 -3.3656895 -235.45086 0 133300 -235.45088 -235.45088 -0.23378374 -0.30438802 -1.1656052 0.76864199 -235.45088 0 133400 -235.45088 -235.45088 0.10399258 0.087680157 0.10016169 0.12413589 -235.45088 0 133500 -235.45088 -235.45088 0.19888481 0.082971249 0.20321592 0.31046725 -235.45088 0 133600 -235.45088 -235.45088 0.023552815 0.03440275 0.0035663222 0.032689374 -235.45088 0 133700 -235.45088 -235.45088 0.021039635 0.023080133 0.0055264251 0.034512346 -235.45088 0 133800 -235.45088 -235.45088 0.012162104 0.011249026 0.020617891 0.0046193934 -235.45088 0 133900 -235.45088 -235.45088 0.0090972567 0.0075108941 0.0091723353 0.010608541 -235.45088 0 134000 -235.45088 -235.45088 4.1732481e-05 3.2038939e-05 3.8100261e-05 5.5058243e-05 -235.45088 0 134100 -235.45088 -235.45088 4.7587596e-08 1.7781887e-06 -2.1892058e-06 5.5377992e-07 -235.45088 0 134200 -235.45088 -235.45088 -4.0211577e-08 -2.2611838e-07 -3.1294009e-07 4.1842374e-07 -235.45088 0 134244 -235.45088 -235.45088 2.687238e-09 4.0329369e-09 -1.0095229e-10 4.1297295e-09 -235.45088 0 Loop time of 0.871385 on 1 procs for 1815 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 = -235.449240025 -235.450880406 -235.450880406 Force two-norm initial, final = 0.410294 4.23444e-11 Force max component initial, final = 0.377699 1.01313e-11 Final line search alpha, max atom move = 1 1.01313e-11 Iterations, force evaluations = 1815 3630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43107 | 0.43107 | 0.43107 | 0.0 | 49.47 Neigh | 0.28202 | 0.28202 | 0.28202 | 0.0 | 32.36 Comm | 0.055173 | 0.055173 | 0.055173 | 0.0 | 6.33 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.03 Modify | 0.0017455 | 0.0017455 | 0.0017455 | 0.0 | 0.20 Other | | 0.1011 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1298 Dangerous builds = 1159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134244 -235.46571 -235.46571 -60.501779 -50.746403 15.143202 -145.90214 -235.46571 0 134300 -235.46745 -235.46745 -1.7072819 -3.8061402 -1.822296 0.50659035 -235.46745 0 134400 -235.46753 -235.46753 0.10778611 -2.4367125 1.0730272 1.6870436 -235.46753 0 134500 -235.46754 -235.46754 -0.23674045 0.86811975 -0.80249788 -0.77584322 -235.46754 0 134600 -235.46754 -235.46754 0.17029868 0.33088355 0.012699619 0.16731287 -235.46754 0 134700 -235.46754 -235.46754 0.11556073 0.1033059 0.13261327 0.11076303 -235.46754 0 134800 -235.46754 -235.46754 -0.0017100761 -0.00038392202 0.00012223344 -0.0048685396 -235.46754 0 134883 -235.46754 -235.46754 0.0010081199 0.0011669356 0.0013021872 0.00055523672 -235.46754 0 Loop time of 0.2166 on 1 procs for 639 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.465705759 -235.46753825 -235.46753825 Force two-norm initial, final = 0.341049 3.96451e-06 Force max component initial, final = 0.31255 2.78806e-06 Final line search alpha, max atom move = 1 2.78806e-06 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14757 | 0.14757 | 0.14757 | 0.0 | 68.13 Neigh | 0.022789 | 0.022789 | 0.022789 | 0.0 | 10.52 Comm | 0.011936 | 0.011936 | 0.011936 | 0.0 | 5.51 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.04 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.27 Other | | 0.03364 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 116 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134883 -235.47545 -235.47545 -44.353108 -38.764849 17.093768 -111.38824 -235.47545 0 134900 -235.47593 -235.47593 -49.219069 -46.819652 -46.374622 -54.462933 -235.47593 0 135000 -235.47652 -235.47652 -4.8463191 -13.472647 -15.093854 14.027544 -235.47652 0 135100 -235.47674 -235.47674 3.6585737 7.6368284 8.3989065 -5.0600138 -235.47674 0 135200 -235.47683 -235.47683 -7.9387996 -7.1184449 -6.9637504 -9.7342033 -235.47683 0 135300 -235.47688 -235.47688 -2.0253217 -4.805265 -5.4273988 4.1566988 -235.47688 0 135400 -235.47691 -235.47691 2.7914008 4.9334915 5.4020544 -1.9613437 -235.47691 0 135500 -235.47701 -235.47701 -0.99438351 -2.166763 -2.4455665 1.6291789 -235.47701 0 135600 -235.47705 -235.47705 -1.8110202 -0.89801903 -1.8404714 -2.6945702 -235.47705 0 135700 -235.47706 -235.47706 0.025281848 0.13812249 -0.012110431 -0.050166513 -235.47706 0 135800 -235.47706 -235.47706 0.010148174 0.039076704 -0.033632146 0.024999964 -235.47706 0 135900 -235.47706 -235.47706 0.0022054787 -0.0051186539 0.0066676562 0.0050674337 -235.47706 0 136000 -235.47706 -235.47706 -0.0037656606 -0.0040075302 -0.0031982403 -0.0040912113 -235.47706 0 136100 -235.47706 -235.47706 3.2691284e-05 5.9837317e-05 6.3937513e-05 -2.5700977e-05 -235.47706 0 136200 -235.47706 -235.47706 9.2442294e-06 3.0568972e-05 -4.1930207e-05 3.9093924e-05 -235.47706 0 136289 -235.47706 -235.47706 2.353163e-09 -4.4013057e-10 -1.0045518e-08 1.7545138e-08 -235.47706 0 Loop time of 0.730334 on 1 procs for 1406 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 = -235.475451403 -235.47705583 -235.47705583 Force two-norm initial, final = 0.262819 5.34485e-10 Force max component initial, final = 0.238582 1.09954e-10 Final line search alpha, max atom move = 0.5 5.49768e-11 Iterations, force evaluations = 1406 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33303 | 0.33303 | 0.33303 | 0.0 | 45.60 Neigh | 0.2692 | 0.2692 | 0.2692 | 0.0 | 36.86 Comm | 0.048512 | 0.048512 | 0.048512 | 0.0 | 6.64 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.0013125 | 0.0013125 | 0.0013125 | 0.0 | 0.18 Other | | 0.07807 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1226 Dangerous builds = 1171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136289 -235.47911 -235.47911 -12.190984 -26.202429 22.924067 -33.294591 -235.47911 0 136300 -235.47914 -235.47914 3.1695057 1.8725543 -2.6483905 10.284353 -235.47914 0 136400 -235.47922 -235.47922 -7.3165028 -9.4100659 -9.3165075 -3.2229351 -235.47922 0 136500 -235.47928 -235.47928 5.139131 5.0638533 5.0504971 5.3030426 -235.47928 0 136600 -235.47928 -235.47928 0.79869255 0.876999 1.2232306 0.29584808 -235.47928 0 136700 -235.47928 -235.47928 -0.033648402 -0.073469587 0.042965194 -0.070440814 -235.47928 0 136800 -235.47928 -235.47928 -0.010822636 -0.010443869 -0.014925807 -0.0070982322 -235.47928 0 136900 -235.47928 -235.47928 -0.016457902 -0.025744384 0.0043389581 -0.027968281 -235.47928 0 137000 -235.47928 -235.47928 -0.044755778 -0.034421508 -0.016600941 -0.083244886 -235.47928 0 137100 -235.47928 -235.47928 -0.026766326 -0.070977205 0.0051810617 -0.014502836 -235.47928 0 137200 -235.47928 -235.47928 -0.02835043 -0.049255746 -0.058131967 0.022336423 -235.47928 0 137300 -235.47928 -235.47928 -0.021312952 0.0016305195 -0.029525844 -0.036043532 -235.47928 0 137400 -235.47928 -235.47928 0.002514458 0.003205157 0.0028798398 0.0014583774 -235.47928 0 137500 -235.47928 -235.47928 0.00034603101 0.00054573582 9.6654147e-05 0.00039570306 -235.47928 0 137600 -235.47928 -235.47928 0.0016345978 0.0016208464 0.0025187591 0.00076418787 -235.47928 0 137698 -235.47928 -235.47928 0.00014708634 0.000182115 5.2339951e-05 0.00020680407 -235.47928 0 Loop time of 0.505502 on 1 procs for 1409 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 = -235.479111648 -235.479282849 -235.479282849 Force two-norm initial, final = 0.105138 3.70021e-06 Force max component initial, final = 0.0713022 1.10243e-06 Final line search alpha, max atom move = 0.5 5.51214e-07 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32198 | 0.32198 | 0.32198 | 0.0 | 63.70 Neigh | 0.078454 | 0.078454 | 0.078454 | 0.0 | 15.52 Comm | 0.029354 | 0.029354 | 0.029354 | 0.0 | 5.81 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.04 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.27 Other | | 0.07415 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5785 ave 5785 max 5785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5785 Ave neighs/atom = 49.8707 Neighbor list builds = 381 Dangerous builds = 360 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137698 -235.47588 -235.47588 19.709416 -1.0673945 8.4839499 51.711693 -235.47588 0 137700 -235.4759 -235.4759 -6.8287114 -5.8974106 -5.2554646 -9.333259 -235.4759 0 137800 -235.47613 -235.47613 -7.4200949 -9.2686466 -9.1316609 -3.8599771 -235.47613 0 137900 -235.47616 -235.47616 -2.4946161 -0.63673889 -0.77327525 -6.0738342 -235.47616 0 138000 -235.47617 -235.47617 2.4209849 1.4100974 1.4799899 4.3728675 -235.47617 0 138100 -235.4762 -235.4762 1.3681041 -0.37050646 -1.4431889 5.9180075 -235.4762 0 138200 -235.4762 -235.4762 -0.0090291644 -0.077699828 0.14703088 -0.096418544 -235.4762 0 138300 -235.4762 -235.4762 -0.31977199 -0.29064924 -0.011021315 -0.65764541 -235.4762 0 138400 -235.4762 -235.4762 -0.0085536549 -0.011228571 -0.0044633898 -0.0099690037 -235.4762 0 138436 -235.4762 -235.4762 -0.0057009851 -0.0048873549 -0.0075671021 -0.0046484983 -235.4762 0 Loop time of 0.401621 on 1 procs for 738 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.47588388 -235.476204704 -235.476204704 Force two-norm initial, final = 0.11637 2.27795e-05 Force max component initial, final = 0.110738 1.62066e-05 Final line search alpha, max atom move = 1 1.62066e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1797 | 0.1797 | 0.1797 | 0.0 | 44.74 Neigh | 0.15171 | 0.15171 | 0.15171 | 0.0 | 37.77 Comm | 0.026926 | 0.026926 | 0.026926 | 0.0 | 6.70 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.18 Other | | 0.04243 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 698 Dangerous builds = 644 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138436 -235.47134 -235.47134 30.044554 -6.90221 25.700771 71.335101 -235.47134 0 138500 -235.47169 -235.47169 -6.7169019 -2.1634721 -3.0285409 -14.958693 -235.47169 0 138600 -235.47176 -235.47176 4.9594035 2.4667042 2.8899893 9.5215169 -235.47176 0 138700 -235.47179 -235.47179 -5.5106217 -6.7511322 -6.5463308 -3.2344021 -235.47179 0 138800 -235.47183 -235.47183 -11.940692 -9.5271277 -9.9817877 -16.313161 -235.47183 0 138900 -235.47185 -235.47185 2.3768793 3.9313776 0.59010111 2.6091593 -235.47185 0 139000 -235.47186 -235.47186 -0.019420818 -0.018518573 -0.021017401 -0.018726479 -235.47186 0 139100 -235.47186 -235.47186 0.0067763283 0.022994186 -0.022942489 0.020277288 -235.47186 0 139174 -235.47186 -235.47186 5.4942632e-06 -2.8850568e-05 -8.0130406e-05 0.00012546376 -235.47186 0 Loop time of 0.417158 on 1 procs for 738 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 = -235.471336091 -235.471855378 -235.471855378 Force two-norm initial, final = 0.167746 1.92551e-06 Force max component initial, final = 0.152771 4.1734e-07 Final line search alpha, max atom move = 0.5 2.0867e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19321 | 0.19321 | 0.19321 | 0.0 | 46.32 Neigh | 0.15014 | 0.15014 | 0.15014 | 0.0 | 35.99 Comm | 0.027715 | 0.027715 | 0.027715 | 0.0 | 6.64 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.18 Other | | 0.04525 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5823 ave 5823 max 5823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5823 Ave neighs/atom = 50.1983 Neighbor list builds = 665 Dangerous builds = 588 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139174 -235.46398 -235.46398 -2.272144 -44.390381 2.7867259 34.787224 -235.46398 0 139200 -235.4642 -235.4642 -1.0001365 0.21872996 -0.80543342 -2.4137061 -235.4642 0 139300 -235.4642 -235.4642 -0.076274094 -0.063880374 -0.22262213 0.057680223 -235.4642 0 139400 -235.4642 -235.4642 -0.050196602 -0.171003 0.1759694 -0.15555621 -235.4642 0 139500 -235.4642 -235.4642 -0.061896092 -0.05994421 -0.058269316 -0.067474751 -235.4642 0 139558 -235.4642 -235.4642 7.0703435e-05 -3.3799713e-05 0.00051572078 -0.00026981077 -235.4642 0 Loop time of 0.116825 on 1 procs for 384 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 = -235.463975064 -235.464203337 -235.464203337 Force two-norm initial, final = 0.124563 2.09043e-06 Force max component initial, final = 0.0950752 1.10449e-06 Final line search alpha, max atom move = 0.5 5.52244e-07 Iterations, force evaluations = 384 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083666 | 0.083666 | 0.083666 | 0.0 | 71.62 Neigh | 0.007592 | 0.007592 | 0.007592 | 0.0 | 6.50 Comm | 0.006155 | 0.006155 | 0.006155 | 0.0 | 5.27 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.04 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.29 Other | | 0.01902 | | | 16.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139558 -235.4503 -235.4503 -48.3378 -101.01831 -17.076026 -26.919061 -235.4503 0 139600 -235.45036 -235.45036 0.001365672 -0.1674679 -0.0096130265 0.18117794 -235.45036 0 139700 -235.45037 -235.45037 0.12896858 0.31882895 0.053861048 0.014215746 -235.45037 0 139800 -235.45037 -235.45037 -0.01573059 -0.01853074 -0.0071358142 -0.021525215 -235.45037 0 139900 -235.45037 -235.45037 -0.010342025 -0.0083332384 -0.015510459 -0.0071823768 -235.45037 0 139923 -235.45037 -235.45037 -0.01415673 -0.019242106 -0.017853328 -0.0053747555 -235.45037 0 Loop time of 0.12218 on 1 procs for 365 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 = -235.450298897 -235.450366232 -235.450366232 Force two-norm initial, final = 0.227066 5.81072e-05 Force max component initial, final = 0.216359 4.12262e-05 Final line search alpha, max atom move = 1 4.12262e-05 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088495 | 0.088495 | 0.088495 | 0.0 | 72.43 Neigh | 0.0060611 | 0.0060611 | 0.0060611 | 0.0 | 4.96 Comm | 0.0063608 | 0.0063608 | 0.0063608 | 0.0 | 5.21 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.05 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.28 Other | | 0.02085 | | | 17.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139923 -235.4279 -235.4279 -79.256006 -144.24244 -33.020506 -60.505069 -235.4279 0 140000 -235.42803 -235.42803 0.90727521 1.5159162 0.22271676 0.98319269 -235.42803 0 140100 -235.42804 -235.42804 -0.26387514 -0.85519753 0.61923736 -0.55566526 -235.42804 0 140200 -235.42804 -235.42804 -0.078294914 0.12309418 -0.33935714 -0.01862178 -235.42804 0 140300 -235.42804 -235.42804 -0.0071408899 -0.0075830082 -0.0070408176 -0.0067988438 -235.42804 0 140400 -235.42804 -235.42804 0.0011560107 0.0066932101 -0.00032277219 -0.0029024058 -235.42804 0 140500 -235.42804 -235.42804 0.00095345336 -8.8967281e-05 0.00027818505 0.0026711423 -235.42804 0 140600 -235.42804 -235.42804 -0.00018781903 -0.00017119188 -0.00020601865 -0.00018624656 -235.42804 0 140666 -235.42804 -235.42804 1.2421632e-09 1.6658633e-07 6.5971312e-08 -2.2883115e-07 -235.42804 0 Loop time of 0.249218 on 1 procs for 743 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 = -235.42790164 -235.428036919 -235.428036919 Force two-norm initial, final = 0.34251 1.14365e-09 Force max component initial, final = 0.308901 4.89923e-10 Final line search alpha, max atom move = 0.5 2.44962e-10 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18069 | 0.18069 | 0.18069 | 0.0 | 72.50 Neigh | 0.012331 | 0.012331 | 0.012331 | 0.0 | 4.95 Comm | 0.013135 | 0.013135 | 0.013135 | 0.0 | 5.27 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.04 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.30 Other | | 0.04221 | | | 16.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140666 -235.39746 -235.39746 -80.806247 -148.94649 -42.909161 -50.563088 -235.39746 0 140700 -235.39759 -235.39759 -0.55249699 -0.12515314 -0.36548634 -1.1668515 -235.39759 0 140800 -235.3976 -235.3976 -0.67649293 -1.0500528 -0.37605799 -0.60336802 -235.3976 0 140900 -235.3976 -235.3976 -0.0049106606 -0.0078630677 -0.038389707 0.031520793 -235.3976 0 141000 -235.3976 -235.3976 -0.031346691 -0.050046912 -0.0094523309 -0.034540831 -235.3976 0 141100 -235.3976 -235.3976 -0.066942973 -0.080849671 -0.018064279 -0.10191497 -235.3976 0 141200 -235.3976 -235.3976 -0.0038988832 -0.004717579 -0.0014734187 -0.0055056518 -235.3976 0 141241 -235.3976 -235.3976 0.0027210928 0.003842541 0.0015065367 0.0028142006 -235.3976 0 Loop time of 0.191494 on 1 procs for 575 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 = -235.397462698 -235.397600945 -235.397600945 Force two-norm initial, final = 0.349372 1.13768e-05 Force max component initial, final = 0.318921 8.23096e-06 Final line search alpha, max atom move = 1 8.23096e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13843 | 0.13843 | 0.13843 | 0.0 | 72.29 Neigh | 0.0093338 | 0.0093338 | 0.0093338 | 0.0 | 4.87 Comm | 0.01003 | 0.01003 | 0.01003 | 0.0 | 5.24 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.05 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.31 Other | | 0.03302 | | | 17.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 47 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141241 -235.36339 -235.36339 -46.050917 -96.794481 -45.848829 4.4905589 -235.36339 0 141300 -235.36358 -235.36358 -14.94695 -20.197663 -16.697352 -7.9458336 -235.36358 0 141400 -235.36365 -235.36365 -2.6493965 0.29207358 -1.6290903 -6.6111728 -235.36365 0 141500 -235.36367 -235.36367 2.5277749 1.2580228 2.0462687 4.2790333 -235.36367 0 141600 -235.36367 -235.36367 -0.0044792392 0.031012557 -0.017130896 -0.027319379 -235.36367 0 141684 -235.36367 -235.36367 0.012178114 0.028710037 -0.0016376977 0.0094620017 -235.36367 0 Loop time of 0.269287 on 1 procs for 443 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.363388986 -235.363672484 -235.363672484 Force two-norm initial, final = 0.232663 6.55787e-05 Force max component initial, final = 0.207219 6.14742e-05 Final line search alpha, max atom move = 1 6.14742e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11439 | 0.11439 | 0.11439 | 0.0 | 42.48 Neigh | 0.10884 | 0.10884 | 0.10884 | 0.0 | 40.42 Comm | 0.018523 | 0.018523 | 0.018523 | 0.0 | 6.88 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.17 Other | | 0.02703 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 496 Dangerous builds = 438 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141684 -235.33563 -235.33563 28.73394 20.990421 -32.28039 97.491788 -235.33563 0 141700 -235.33625 -235.33625 21.28324 63.951874 36.161299 -36.263452 -235.33625 0 141800 -235.33675 -235.33675 -17.431434 -14.777907 -16.512466 -21.003928 -235.33675 0 141900 -235.33689 -235.33689 -6.1412343 -13.77317 -9.1620455 4.5115123 -235.33689 0 142000 -235.33694 -235.33694 3.6825062 6.0893458 4.5840886 0.37408441 -235.33694 0 142100 -235.33706 -235.33706 -4.8580312 -5.3597085 -5.0552952 -4.1590899 -235.33706 0 142200 -235.33708 -235.33708 0.99625658 -0.25896042 2.0115139 1.2362163 -235.33708 0 142300 -235.33709 -235.33709 -0.58034951 -1.4794033 0.10935275 -0.37099796 -235.33709 0 142400 -235.33709 -235.33709 -0.0024761295 0.015800541 -0.0061164255 -0.017112505 -235.33709 0 142500 -235.33709 -235.33709 0.00024247964 5.3554052e-06 0.00056967835 0.00015240516 -235.33709 0 142580 -235.33709 -235.33709 -1.0769013e-08 6.4114914e-07 7.0427623e-07 -1.3777324e-06 -235.33709 0 Loop time of 0.454256 on 1 procs for 896 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 = -235.335626303 -235.337085681 -235.337085681 Force two-norm initial, final = 0.236726 3.64718e-09 Force max component initial, final = 0.208693 2.94853e-09 Final line search alpha, max atom move = 1 2.94853e-09 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21327 | 0.21327 | 0.21327 | 0.0 | 46.95 Neigh | 0.16039 | 0.16039 | 0.16039 | 0.0 | 35.31 Comm | 0.030015 | 0.030015 | 0.030015 | 0.0 | 6.61 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.20 Other | | 0.04953 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 732 Dangerous builds = 641 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142580 -235.32716 -235.32716 78.240625 106.22771 -1.8703602 130.36452 -235.32716 0 142600 -235.32825 -235.32825 -23.152794 -31.426313 -35.762242 -2.2698266 -235.32825 0 142700 -235.32866 -235.32866 -7.4456685 -0.69913902 -3.8470995 -17.790767 -235.32866 0 142800 -235.3288 -235.3288 6.9243654 1.189881 3.6155622 15.967653 -235.3288 0 142900 -235.32888 -235.32888 -10.505967 -13.673911 -12.413854 -5.430137 -235.32888 0 143000 -235.32893 -235.32893 -3.471304 -0.48196939 -1.7380856 -8.1938569 -235.32893 0 143100 -235.32897 -235.32897 3.8263992 0.83921716 2.0352281 8.6047523 -235.32897 0 143200 -235.32899 -235.32899 -6.0457004 -7.7812512 -7.1148055 -3.2410444 -235.32899 0 143300 -235.32906 -235.32906 -6.0843586 -5.3807173 -5.6612339 -7.2111245 -235.32906 0 143400 -235.32917 -235.32917 -1.5540372 -1.5146203 -1.5102591 -1.6372322 -235.32917 0 143500 -235.32918 -235.32918 -0.25737981 0.044577432 -0.31912114 -0.49759571 -235.32918 0 143600 -235.32918 -235.32918 0.042599326 -0.0051588282 0.065307396 0.067649412 -235.32918 0 143700 -235.32918 -235.32918 0.0485606 0.011372214 0.015930245 0.11837934 -235.32918 0 143800 -235.32918 -235.32918 0.031703474 0.071912689 0.036457254 -0.01325952 -235.32918 0 143900 -235.32918 -235.32918 0.048656389 0.10160478 0.019054613 0.025309779 -235.32918 0 144000 -235.32918 -235.32918 0.0039734451 0.00018892232 0.0083792459 0.0033521672 -235.32918 0 144100 -235.32918 -235.32918 0.0021341799 0.0022562287 0.0024306961 0.0017156149 -235.32918 0 144118 -235.32918 -235.32918 0.0027467125 0.0011580817 0.0066481262 0.00043392975 -235.32918 0 Loop time of 0.805504 on 1 procs for 1538 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 = -235.327161146 -235.329181849 -235.329181849 Force two-norm initial, final = 0.367644 1.48604e-05 Force max component initial, final = 0.279102 1.4249e-05 Final line search alpha, max atom move = 1 1.4249e-05 Iterations, force evaluations = 1538 3076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38953 | 0.38953 | 0.38953 | 0.0 | 48.36 Neigh | 0.2724 | 0.2724 | 0.2724 | 0.0 | 33.82 Comm | 0.052184 | 0.052184 | 0.052184 | 0.0 | 6.48 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.03 Modify | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.19 Other | | 0.08959 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1272 Dangerous builds = 1126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144118 -235.33365 -235.33365 -60.325024 -85.470068 4.7846947 -100.2897 -235.33365 0 144200 -235.33427 -235.33427 14.607857 2.9931003 9.1245761 31.705896 -235.33427 0 144300 -235.33455 -235.33455 -17.914821 -23.797741 -20.554915 -9.3918056 -235.33455 0 144400 -235.33468 -235.33468 -5.4444776 -0.41745289 -3.0592037 -12.856776 -235.33468 0 144500 -235.33475 -235.33475 5.154303 0.69302281 3.1731977 11.596689 -235.33475 0 144600 -235.3348 -235.3348 -7.8638938 -10.487087 -9.0010738 -4.1035204 -235.3348 0 144700 -235.33483 -235.33483 -2.721513 -0.13768013 -1.5472847 -6.4795741 -235.33483 0 144800 -235.33485 -235.33485 3.3899554 1.1131218 2.3955698 6.6611745 -235.33485 0 144900 -235.33496 -235.33496 -1.1296755 -0.17289642 -0.71449774 -2.5016322 -235.33496 0 145000 -235.33499 -235.33499 2.7100401 0.89462754 3.7945444 3.4409484 -235.33499 0 145100 -235.335 -235.335 0.22619435 0.019225071 0.5211385 0.13821947 -235.335 0 145200 -235.335 -235.335 -0.060159865 -0.033079287 -0.022539598 -0.12486071 -235.335 0 145300 -235.335 -235.335 -0.013088802 -0.010062327 -0.028170362 -0.0010337171 -235.335 0 145400 -235.335 -235.335 -0.052705536 -0.057725599 -0.09272448 -0.0076665288 -235.335 0 145500 -235.335 -235.335 -0.0041364351 -0.0082094381 -0.0072505671 0.0030507001 -235.335 0 145600 -235.335 -235.335 0.011116986 0.025850099 0.0034908076 0.0040100521 -235.335 0 145700 -235.335 -235.335 0.0015253733 0.0026264085 -0.0016778195 0.0036275309 -235.335 0 145800 -235.335 -235.335 -0.00077955984 -0.00095920142 -0.0018905013 0.00051102325 -235.335 0 145896 -235.335 -235.335 1.8007074e-06 4.4352487e-05 1.5047409e-05 -5.3997774e-05 -235.335 0 Loop time of 0.858455 on 1 procs for 1778 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 = -235.333646701 -235.334995924 -235.334995924 Force two-norm initial, final = 0.287837 2.49139e-07 Force max component initial, final = 0.214782 1.15647e-07 Final line search alpha, max atom move = 0.5 5.78234e-08 Iterations, force evaluations = 1778 3555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4375 | 0.4375 | 0.4375 | 0.0 | 50.96 Neigh | 0.26523 | 0.26523 | 0.26523 | 0.0 | 30.90 Comm | 0.054168 | 0.054168 | 0.054168 | 0.0 | 6.31 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.03 Modify | 0.0017436 | 0.0017436 | 0.0017436 | 0.0 | 0.20 Other | | 0.09953 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1312 Dangerous builds = 1160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145896 -235.35759 -235.35759 -52.713866 -61.100447 27.962929 -125.00408 -235.35759 0 145900 -235.35773 -235.35773 6.3033484 -1.6059091 -15.650755 36.166709 -235.35773 0 146000 -235.35963 -235.35963 0.22026544 -0.28378558 -0.1105875 1.0551694 -235.35963 0 146100 -235.35965 -235.35965 2.1406431 3.0430002 5.1218896 -1.7429605 -235.35965 0 146200 -235.35965 -235.35965 -0.13123417 -0.15041599 0.063400079 -0.3066866 -235.35965 0 146300 -235.35965 -235.35965 0.023613497 0.042893841 -0.013000385 0.040947036 -235.35965 0 146400 -235.35965 -235.35965 0.047109703 0.088092515 0.077677962 -0.024441369 -235.35965 0 146500 -235.35965 -235.35965 0.027903005 0.041017683 0.047550643 -0.004859311 -235.35965 0 146600 -235.35965 -235.35965 0.14546606 0.13884851 0.18810331 0.10944635 -235.35965 0 146700 -235.35965 -235.35965 -0.0093737851 -0.016331051 -0.0074361465 -0.0043541581 -235.35965 0 146800 -235.35965 -235.35965 -0.015146646 0.005849586 -0.0082742854 -0.043015239 -235.35965 0 146900 -235.35965 -235.35965 -0.015346294 -0.0027609679 -0.019949439 -0.023328476 -235.35965 0 147000 -235.35965 -235.35965 -0.019339955 -0.020749243 -0.02229066 -0.014979962 -235.35965 0 147100 -235.35965 -235.35965 -0.00020985986 -0.00042619928 -0.00017402823 -2.9352072e-05 -235.35965 0 147200 -235.35965 -235.35965 -8.8829925e-05 -0.00021268196 -0.00036892275 0.00031511493 -235.35965 0 147300 -235.35965 -235.35965 -5.8128079e-05 -0.00018210335 0.00010283315 -9.511403e-05 -235.35965 0 147313 -235.35965 -235.35965 1.927863e-05 1.7913924e-05 1.8588634e-05 2.1333332e-05 -235.35965 0 Loop time of 0.489213 on 1 procs for 1417 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 = -235.357590986 -235.359651204 -235.359651204 Force two-norm initial, final = 0.31599 1.67697e-07 Force max component initial, final = 0.267638 4.62595e-08 Final line search alpha, max atom move = 0.5 2.31297e-08 Iterations, force evaluations = 1417 2833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34676 | 0.34676 | 0.34676 | 0.0 | 70.88 Neigh | 0.036793 | 0.036793 | 0.036793 | 0.0 | 7.52 Comm | 0.025638 | 0.025638 | 0.025638 | 0.0 | 5.24 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.05 Modify | 0.0014081 | 0.0014081 | 0.0014081 | 0.0 | 0.29 Other | | 0.07836 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 178 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147313 -235.39302 -235.39302 33.561326 75.683122 45.218748 -20.217893 -235.39302 0 147400 -235.39339 -235.39339 -0.078041391 0.31646053 0.20614594 -0.75673064 -235.39339 0 147500 -235.39339 -235.39339 -0.010820573 -0.036879095 -0.034077933 0.038495307 -235.39339 0 147600 -235.39339 -235.39339 -0.014788694 -0.0076419722 -0.011752152 -0.024971958 -235.39339 0 147700 -235.39339 -235.39339 -0.016987635 -0.032214513 -0.019069979 0.00032158615 -235.39339 0 147794 -235.39339 -235.39339 0.0076224473 0.0088103908 0.0077384259 0.006318525 -235.39339 0 Loop time of 0.157435 on 1 procs for 481 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.393023253 -235.393393786 -235.393393786 Force two-norm initial, final = 0.198782 2.85413e-05 Force max component initial, final = 0.162009 1.88571e-05 Final line search alpha, max atom move = 1 1.88571e-05 Iterations, force evaluations = 481 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11611 | 0.11611 | 0.11611 | 0.0 | 73.75 Neigh | 0.0062265 | 0.0062265 | 0.0062265 | 0.0 | 3.95 Comm | 0.0080225 | 0.0080225 | 0.0080225 | 0.0 | 5.10 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.28 Other | | 0.02658 | | | 16.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147794 -235.42451 -235.42451 78.753834 145.50885 43.910673 46.841978 -235.42451 0 147800 -235.42458 -235.42458 -15.347004 -11.22732 -20.711376 -14.102315 -235.42458 0 147900 -235.42464 -235.42464 -0.21721808 -0.80722556 -0.16321284 0.31878415 -235.42464 0 148000 -235.42464 -235.42464 -0.10951269 0.0078082682 -0.22832487 -0.10802146 -235.42464 0 148100 -235.42464 -235.42464 -0.049018502 -0.055150215 -0.060184477 -0.031720813 -235.42464 0 148200 -235.42464 -235.42464 -0.0013730436 -0.010837695 0.0028145457 0.0039040189 -235.42464 0 148269 -235.42464 -235.42464 7.7606865e-06 4.9901236e-05 -3.3177601e-05 6.5584243e-06 -235.42464 0 Loop time of 0.159588 on 1 procs for 475 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 = -235.424507101 -235.424642435 -235.424642435 Force two-norm initial, final = 0.340807 3.12899e-07 Force max component initial, final = 0.311501 1.06785e-07 Final line search alpha, max atom move = 1 1.06785e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1172 | 0.1172 | 0.1172 | 0.0 | 73.44 Neigh | 0.0069144 | 0.0069144 | 0.0069144 | 0.0 | 4.33 Comm | 0.0082459 | 0.0082459 | 0.0082459 | 0.0 | 5.17 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.04 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.29 Other | | 0.0267 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148269 -235.44795 -235.44795 78.903955 145.58394 32.330744 58.797184 -235.44795 0 148300 -235.44804 -235.44804 -5.6787761 -7.8875389 -7.035132 -2.1136575 -235.44804 0 148400 -235.44808 -235.44808 -3.3934292 -3.9920724 -1.5877932 -4.6004221 -235.44808 0 148500 -235.44808 -235.44808 0.097837903 0.19693734 0.030064648 0.066511716 -235.44808 0 148600 -235.44808 -235.44808 0.020584739 -0.016341992 0.027972068 0.050124141 -235.44808 0 148700 -235.44808 -235.44808 0.0029614661 5.51649e-05 0.0018549106 0.0069743227 -235.44808 0 148800 -235.44808 -235.44808 0.012724788 0.01160816 0.01261771 0.013948493 -235.44808 0 148900 -235.44808 -235.44808 0.0014281688 0.0060273032 0.0023455453 -0.0040883422 -235.44808 0 149000 -235.44808 -235.44808 0.0004289521 0.0016042559 -0.00023724049 -8.0159145e-05 -235.44808 0 149051 -235.44808 -235.44808 -0.0012198114 -0.0012907917 -0.0011850906 -0.0011835519 -235.44808 0 Loop time of 0.276494 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 = energy tolerance Energy initial, next-to-last, final = -235.447946105 -235.448083575 -235.448083575 Force two-norm initial, final = 0.343373 4.70664e-06 Force max component initial, final = 0.311714 2.76257e-06 Final line search alpha, max atom move = 1 2.76257e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19653 | 0.19653 | 0.19653 | 0.0 | 71.08 Neigh | 0.019083 | 0.019083 | 0.019083 | 0.0 | 6.90 Comm | 0.014482 | 0.014482 | 0.014482 | 0.0 | 5.24 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.05 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.30 Other | | 0.04542 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 86 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149051 -235.46282 -235.46282 52.302165 106.41361 18.328866 32.164016 -235.46282 0 149100 -235.46289 -235.46289 0.77923729 0.82246946 0.80710784 0.70813457 -235.46289 0 149200 -235.46289 -235.46289 -0.10118529 -0.1412533 -0.14140699 -0.020895567 -235.46289 0 149300 -235.46289 -235.46289 0.0019426802 -0.00097294814 0.0011178179 0.0056831709 -235.46289 0 149400 -235.46289 -235.46289 0.015404615 0.014104075 0.0067315579 0.025378214 -235.46289 0 149500 -235.46289 -235.46289 2.7054962e-06 4.9561763e-05 -2.6006073e-05 -1.5439201e-05 -235.46289 0 149600 -235.46289 -235.46289 -3.4836522e-08 6.7097947e-07 -4.827662e-07 -2.9272283e-07 -235.46289 0 149678 -235.46289 -235.46289 -8.4722858e-09 -8.7005944e-09 -3.9301069e-09 -1.2786156e-08 -235.46289 0 Loop time of 0.195237 on 1 procs for 627 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462822879 -235.462894515 -235.462894515 Force two-norm initial, final = 0.241418 4.66285e-11 Force max component initial, final = 0.227885 2.73875e-11 Final line search alpha, max atom move = 1 2.73875e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14025 | 0.14025 | 0.14025 | 0.0 | 71.84 Neigh | 0.012579 | 0.012579 | 0.012579 | 0.0 | 6.44 Comm | 0.010061 | 0.010061 | 0.010061 | 0.0 | 5.15 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.05 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.28 Other | | 0.03172 | | | 16.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149678 -235.47098 -235.47098 12.74421 53.150077 2.04954 -16.966987 -235.47098 0 149700 -235.47104 -235.47104 10.449711 10.574334 10.58649 10.18831 -235.47104 0 149800 -235.4711 -235.4711 -6.7879114 -8.4674174 -8.1998908 -3.696426 -235.4711 0 149900 -235.47112 -235.47112 -1.8004542 -0.20098527 -0.44353345 -4.7568439 -235.47112 0 150000 -235.47113 -235.47113 0.66194816 -3.4650445 -2.8070991 8.257988 -235.47113 0 150100 -235.47113 -235.47113 0.051880754 0.060823145 0.033718139 0.061100978 -235.47113 0 150200 -235.47113 -235.47113 -0.0099492998 -0.027913796 -0.0048730039 0.0029389009 -235.47113 0 150300 -235.47113 -235.47113 -0.0018919185 -0.002770482 -0.0028834811 -2.1792428e-05 -235.47113 0 150400 -235.47113 -235.47113 0.0001305055 0.00023846158 -0.00022151093 0.00037456584 -235.47113 0 150490 -235.47113 -235.47113 0.00024893228 0.00047978943 -0.00022839592 0.00049540332 -235.47113 0 Loop time of 0.406499 on 1 procs for 812 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.470983918 -235.471134082 -235.471134082 Force two-norm initial, final = 0.121554 1.63731e-06 Force max component initial, final = 0.113835 1.06126e-06 Final line search alpha, max atom move = 1 1.06126e-06 Iterations, force evaluations = 812 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20014 | 0.20014 | 0.20014 | 0.0 | 49.23 Neigh | 0.13339 | 0.13339 | 0.13339 | 0.0 | 32.81 Comm | 0.025518 | 0.025518 | 0.025518 | 0.0 | 6.28 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.18 Other | | 0.0466 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 576 Dangerous builds = 534 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150490 -235.47537 -235.47537 -23.943703 7.8548495 -18.946842 -60.739117 -235.47537 0 150500 -235.47547 -235.47547 -9.1762384 -7.1901073 -6.567274 -13.771334 -235.47547 0 150600 -235.47582 -235.47582 -9.6637567 -7.458724 -7.6513443 -13.881202 -235.47582 0 150700 -235.47583 -235.47583 -2.2287915 -3.4265511 -0.74108428 -2.5187393 -235.47583 0 150800 -235.47583 -235.47583 -0.11466223 -0.096544833 -0.12044645 -0.1269954 -235.47583 0 150900 -235.47583 -235.47583 -0.12124066 -0.11898024 -0.15631562 -0.088426106 -235.47583 0 150996 -235.47583 -235.47583 -0.00035791994 -0.0016295292 -0.00017702265 0.00073279202 -235.47583 0 Loop time of 0.211575 on 1 procs for 506 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 = -235.47536784 -235.475830751 -235.475830751 Force two-norm initial, final = 0.1416 5.0754e-06 Force max component initial, final = 0.130092 3.48916e-06 Final line search alpha, max atom move = 1 3.48916e-06 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12703 | 0.12703 | 0.12703 | 0.0 | 60.04 Neigh | 0.04241 | 0.04241 | 0.04241 | 0.0 | 20.05 Comm | 0.012278 | 0.012278 | 0.012278 | 0.0 | 5.80 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.23 Other | | 0.02928 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5808 Ave neighs/atom = 50.069 Neighbor list builds = 182 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150996 -235.47618 -235.47618 -13.324378 11.935561 -33.781954 -18.126742 -235.47618 0 151000 -235.47619 -235.47619 -2.7346254 -4.2947798 -2.0222335 -1.8868628 -235.47619 0 151100 -235.4762 -235.4762 0.47037248 0.44750502 1.3760001 -0.41238771 -235.4762 0 151164 -235.4762 -235.4762 0.017802578 0.015516733 0.021250537 0.016640464 -235.4762 0 Loop time of 0.056093 on 1 procs for 168 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.476178017 -235.476202385 -235.476202385 Force two-norm initial, final = 0.0861826 6.80716e-05 Force max component initial, final = 0.0723484 4.55178e-05 Final line search alpha, max atom move = 1 4.55178e-05 Iterations, force evaluations = 168 335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039899 | 0.039899 | 0.039899 | 0.0 | 71.13 Neigh | 0.0044084 | 0.0044084 | 0.0044084 | 0.0 | 7.86 Comm | 0.0028865 | 0.0028865 | 0.0028865 | 0.0 | 5.15 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.07 Modify | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.38 Other | | 0.00865 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151164 -235.46713 -235.46713 35.444693 39.531388 -32.174536 98.977225 -235.46713 0 151200 -235.46776 -235.46776 -7.3071269 -14.531457 -18.391667 11.001744 -235.46776 0 151300 -235.46791 -235.46791 4.1076045 6.3836104 7.5659139 -1.6267106 -235.46791 0 151400 -235.46797 -235.46797 -7.0065794 -6.4764376 -6.2164124 -8.3268882 -235.46797 0 151500 -235.46799 -235.46799 -1.9331167 -3.6529931 -4.4566195 2.3102626 -235.46799 0 151600 -235.46806 -235.46806 -0.087363981 -0.028563094 -0.0064824564 -0.22704639 -235.46806 0 151700 -235.46807 -235.46807 -0.061446974 -0.10921708 -0.14943735 0.074313509 -235.46807 0 151800 -235.46807 -235.46807 0.19496992 0.19362197 0.1931742 0.19811358 -235.46807 0 151853 -235.46807 -235.46807 0.0022692174 -0.0036959829 0.012592608 -0.0020889726 -235.46807 0 Loop time of 0.379934 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.467126977 -235.468069766 -235.468069766 Force two-norm initial, final = 0.245426 2.90504e-05 Force max component initial, final = 0.211965 2.69796e-05 Final line search alpha, max atom move = 1 2.69796e-05 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16984 | 0.16984 | 0.16984 | 0.0 | 44.70 Neigh | 0.14595 | 0.14595 | 0.14595 | 0.0 | 38.41 Comm | 0.025164 | 0.025164 | 0.025164 | 0.0 | 6.62 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.18 Other | | 0.03821 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 664 Dangerous builds = 586 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151853 -235.44892 -235.44892 69.331182 51.824405 -24.776686 180.94583 -235.44892 0 151900 -235.45071 -235.45071 -24.666848 -28.725133 -32.208152 -13.067261 -235.45071 0 152000 -235.45092 -235.45092 -5.8624293 -2.9958015 -0.87374667 -13.71774 -235.45092 0 152100 -235.451 -235.451 5.0402244 2.8064846 1.2493487 11.06484 -235.451 0 152200 -235.45103 -235.45103 -6.7013383 -7.8379402 -8.7023213 -3.5637533 -235.45103 0 152300 -235.45116 -235.45116 -10.57441 -9.642226 -9.0961595 -12.984845 -235.45116 0 152400 -235.45118 -235.45118 -2.2880943 -3.3616458 -2.4819755 -1.0206616 -235.45118 0 152500 -235.45118 -235.45118 0.053915456 0.19826985 0.087136233 -0.12365971 -235.45118 0 152600 -235.45118 -235.45118 0.033470395 0.026864948 0.029659339 0.043886898 -235.45118 0 152700 -235.45118 -235.45118 0.0057242324 0.00012683228 0.010380448 0.0066654167 -235.45118 0 152800 -235.45118 -235.45118 0.035670407 0.013646754 -0.017275331 0.1106398 -235.45118 0 152900 -235.45118 -235.45118 0.0028644579 0.0022980171 0.0054520177 0.00084333876 -235.45118 0 153000 -235.45118 -235.45118 -0.00034752331 -0.0010708416 0.0030266203 -0.0029983487 -235.45118 0 153100 -235.45118 -235.45118 -0.00051474882 -0.00011134693 -0.00074968028 -0.00068321925 -235.45118 0 153200 -235.45118 -235.45118 -9.3375483e-05 -0.00011629702 -7.5469577e-05 -8.8359855e-05 -235.45118 0 153300 -235.45118 -235.45118 -4.209864e-06 -3.8395164e-06 -3.93342e-06 -4.8566557e-06 -235.45118 0 153400 -235.45118 -235.45118 1.2255035e-07 3.6764645e-07 2.170255e-06 -2.1702504e-06 -235.45118 0 153500 -235.45118 -235.45118 6.8872897e-07 7.0887357e-07 6.5764477e-07 6.9966858e-07 -235.45118 0 153600 -235.45118 -235.45118 4.9217659e-09 -4.6720896e-08 -3.103398e-08 9.2520174e-08 -235.45118 0 153626 -235.45118 -235.45118 -4.4873195e-09 -7.4371923e-09 5.9203502e-09 -1.1945116e-08 -235.45118 0 Loop time of 0.752682 on 1 procs for 1773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.448919392 -235.451178979 -235.451178979 Force two-norm initial, final = 0.418475 9.53985e-11 Force max component initial, final = 0.387538 2.55721e-11 Final line search alpha, max atom move = 1 2.55721e-11 Iterations, force evaluations = 1773 3545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4389 | 0.4389 | 0.4389 | 0.0 | 58.31 Neigh | 0.16526 | 0.16526 | 0.16526 | 0.0 | 21.96 Comm | 0.04461 | 0.04461 | 0.04461 | 0.0 | 5.93 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.04 Modify | 0.0017376 | 0.0017376 | 0.0017376 | 0.0 | 0.23 Other | | 0.1019 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 761 Dangerous builds = 661 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153626 -235.42244 -235.42244 90.516284 62.530094 -11.617067 220.63583 -235.42244 0 153700 -235.42463 -235.42463 -6.8205015 -7.8912908 -8.9039088 -3.666305 -235.42463 0 153800 -235.42465 -235.42465 -2.5795095 -1.3342193 -0.22271058 -6.1815985 -235.42465 0 153900 -235.42467 -235.42467 3.2433773 2.2684857 1.4134902 6.0481561 -235.42467 0 154000 -235.42475 -235.42475 -2.5164854 -2.7762734 -3.1777376 -1.5954452 -235.42475 0 154100 -235.42478 -235.42478 2.7478144 4.2905038 0.32214426 3.630795 -235.42478 0 154200 -235.42479 -235.42479 -0.15357929 -0.10314174 -0.076206883 -0.28138924 -235.42479 0 154300 -235.42479 -235.42479 0.45741617 0.51923208 0.61583782 0.2371786 -235.42479 0 154400 -235.42479 -235.42479 0.0014853787 5.7733503e-05 -0.011809821 0.016208224 -235.42479 0 154500 -235.42479 -235.42479 -0.0052352289 -0.0048912804 -0.0059807771 -0.0048336293 -235.42479 0 154600 -235.42479 -235.42479 -0.0017810891 -0.0014668127 -0.0026155482 -0.0012609063 -235.42479 0 154700 -235.42479 -235.42479 -1.4926989e-06 1.5748453e-05 7.5484128e-06 -2.7774962e-05 -235.42479 0 154749 -235.42479 -235.42479 3.018492e-07 2.5772396e-07 2.3425981e-07 4.1356383e-07 -235.42479 0 Loop time of 0.520764 on 1 procs for 1123 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.422438269 -235.424786919 -235.424786919 Force two-norm initial, final = 0.503962 3.4099e-09 Force max component initial, final = 0.472601 1.31824e-09 Final line search alpha, max atom move = 0.5 6.5912e-10 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27653 | 0.27653 | 0.27653 | 0.0 | 53.10 Neigh | 0.14637 | 0.14637 | 0.14637 | 0.0 | 28.11 Comm | 0.032175 | 0.032175 | 0.032175 | 0.0 | 6.18 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.04 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.21 Other | | 0.06441 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 660 Dangerous builds = 565 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154749 -235.38471 -235.38471 119.38217 76.976338 18.892615 262.27755 -235.38471 0 154800 -235.38701 -235.38701 -6.8798809 -6.7376727 -7.2236298 -6.6783403 -235.38701 0 154900 -235.38706 -235.38706 2.6396122 2.009331 1.3834244 4.5260813 -235.38706 0 155000 -235.38708 -235.38708 -1.0753684 -1.5519617 -2.133345 0.45920136 -235.38708 0 155100 -235.38711 -235.38711 -1.3735899 -1.5617517 -1.2296573 -1.3293608 -235.38711 0 155200 -235.38711 -235.38711 -0.038774873 -0.058349877 -0.24453903 0.18656429 -235.38711 0 155300 -235.38711 -235.38711 -0.069396185 -0.032856457 -0.029847176 -0.14548492 -235.38711 0 155400 -235.38711 -235.38711 -0.044477979 -0.044652195 -0.01556691 -0.073214831 -235.38711 0 155500 -235.38711 -235.38711 -0.058819937 -0.089293872 -0.086080815 -0.0010851259 -235.38711 0 155600 -235.38711 -235.38711 -0.014650661 -0.030120644 -0.0009415045 -0.012889836 -235.38711 0 155603 -235.38711 -235.38711 0.008064647 0.016700677 0.0027281438 0.0047651201 -235.38711 0 Loop time of 0.373656 on 1 procs for 854 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 = -235.38471033 -235.387110779 -235.387110779 Force two-norm initial, final = 0.598028 4.84823e-05 Force max component initial, final = 0.561875 3.57845e-05 Final line search alpha, max atom move = 1 3.57845e-05 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21089 | 0.21089 | 0.21089 | 0.0 | 56.44 Neigh | 0.09049 | 0.09049 | 0.09049 | 0.0 | 24.22 Comm | 0.022531 | 0.022531 | 0.022531 | 0.0 | 6.03 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.04 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.22 Other | | 0.04876 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 391 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155603 -235.33476 -235.33476 142.67167 60.08327 58.537699 309.39404 -235.33476 0 155700 -235.33704 -235.33704 9.6628857 5.6340159 1.8839395 21.470702 -235.33704 0 155800 -235.33716 -235.33716 -12.013489 -13.837302 -16.029587 -6.1735795 -235.33716 0 155900 -235.33723 -235.33723 -3.7452809 -1.9045066 -0.21084746 -9.1204885 -235.33723 0 156000 -235.33728 -235.33728 4.1343691 2.4136195 0.79588299 9.1936048 -235.33728 0 156100 -235.33731 -235.33731 -6.3339758 -7.282709 -8.4523464 -3.2668721 -235.33731 0 156200 -235.33733 -235.33733 -2.3674682 -1.1935042 -0.085243692 -5.8236567 -235.33733 0 156300 -235.33735 -235.33735 3.1434595 2.1658215 1.2542965 6.0102606 -235.33735 0 156400 -235.33737 -235.33737 -3.6871844 -4.2322836 -4.9200015 -1.9092682 -235.33737 0 156500 -235.33738 -235.33738 -1.3625033 -0.4767954 0.38986351 -4.000578 -235.33738 0 156600 -235.33739 -235.33739 2.5222486 1.8228829 1.174616 4.569247 -235.33739 0 156700 -235.33749 -235.33749 2.0882587 1.143717 -1.2289197 6.3499787 -235.33749 0 156800 -235.33751 -235.33751 -1.0496385 -0.94980623 -0.94027407 -1.2588352 -235.33751 0 156900 -235.33751 -235.33751 0.26319962 0.40776209 0.30432831 0.077508445 -235.33751 0 157000 -235.33751 -235.33751 -0.0013640467 -0.0029578177 -6.7867305e-05 -0.0010664551 -235.33751 0 157100 -235.33751 -235.33751 0.00030000578 -0.0010483173 0.00036044749 0.0015878871 -235.33751 0 157200 -235.33751 -235.33751 -0.00094350764 -0.0010589285 -0.00078605855 -0.00098553582 -235.33751 0 157300 -235.33751 -235.33751 5.3473841e-05 1.3752063e-05 0.00017081313 -2.4143672e-05 -235.33751 0 157400 -235.33751 -235.33751 6.5571864e-07 -3.0880222e-05 -8.9490363e-06 4.1796415e-05 -235.33751 0 157500 -235.33751 -235.33751 1.4641226e-07 9.5957885e-07 -3.0970747e-07 -2.1063459e-07 -235.33751 0 157600 -235.33751 -235.33751 -4.5083179e-08 6.1957757e-09 -6.8850075e-08 -7.2595236e-08 -235.33751 0 157700 -235.33751 -235.33751 -3.6470775e-08 -1.8687827e-08 -2.8308426e-08 -6.2416071e-08 -235.33751 0 157746 -235.33751 -235.33751 -9.0102227e-10 -8.8137198e-10 -1.9032364e-10 -1.6313712e-09 -235.33751 0 Loop time of 1.08721 on 1 procs for 2143 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334762453 -235.337509201 -235.337509201 Force two-norm initial, final = 0.697599 4.73987e-12 Force max component initial, final = 0.662948 3.49445e-12 Final line search alpha, max atom move = 1 3.49445e-12 Iterations, force evaluations = 2143 4284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51599 | 0.51599 | 0.51599 | 0.0 | 47.46 Neigh | 0.38068 | 0.38068 | 0.38068 | 0.0 | 35.01 Comm | 0.071193 | 0.071193 | 0.071193 | 0.0 | 6.55 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.03 Modify | 0.0021026 | 0.0021026 | 0.0021026 | 0.0 | 0.19 Other | | 0.1169 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1824 Dangerous builds = 1618 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157746 -235.27515 -235.27515 177.76707 51.386387 98.825377 383.08944 -235.27515 0 157800 -235.27857 -235.27857 -24.170699 -22.1882 -21.276512 -29.047385 -235.27857 0 157900 -235.27883 -235.27883 -8.5593082 -14.427919 -18.652876 7.4028695 -235.27883 0 158000 -235.27896 -235.27896 5.559699 7.5702522 9.0554143 0.053430602 -235.27896 0 158100 -235.27918 -235.27918 -16.193735 0.30771056 11.181967 -60.070883 -235.27918 0 158200 -235.27938 -235.27938 -12.391819 -8.5066615 -6.2125042 -22.456292 -235.27938 0 158300 -235.27942 -235.27942 -0.27643829 -0.60215097 0.28981536 -0.51697925 -235.27942 0 158400 -235.27942 -235.27942 -0.014365142 -0.17740936 -0.039947994 0.17426192 -235.27942 0 158500 -235.27942 -235.27942 0.0013062548 -0.05080164 0.017386468 0.037333937 -235.27942 0 158600 -235.27942 -235.27942 0.066553365 0.17994961 0.0011899954 0.01852049 -235.27942 0 158700 -235.27942 -235.27942 0.027762165 0.04467069 0.026090677 0.012525127 -235.27942 0 158800 -235.27942 -235.27942 -0.0016512947 0.11386232 -0.20729132 0.08847512 -235.27942 0 158900 -235.27942 -235.27942 0.022220182 0.029307523 0.011374093 0.025978929 -235.27942 0 159000 -235.27942 -235.27942 -0.027418136 -0.027497101 -0.020639519 -0.034117787 -235.27942 0 159100 -235.27942 -235.27942 -0.0031970757 0.0033710025 -0.0065870883 -0.0063751413 -235.27942 0 159200 -235.27942 -235.27942 0.0032930627 0.0054541812 0.0017380291 0.0026869778 -235.27942 0 159225 -235.27942 -235.27942 -2.6691848e-05 5.6339744e-06 2.4818104e-06 -8.8191328e-05 -235.27942 0 Loop time of 0.661676 on 1 procs for 1479 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.275151989 -235.279423552 -235.279423552 Force two-norm initial, final = 0.867912 4.63206e-07 Force max component initial, final = 0.821057 1.88947e-07 Final line search alpha, max atom move = 1 1.88947e-07 Iterations, force evaluations = 1479 2957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3647 | 0.3647 | 0.3647 | 0.0 | 55.12 Neigh | 0.17094 | 0.17094 | 0.17094 | 0.0 | 25.83 Comm | 0.040567 | 0.040567 | 0.040567 | 0.0 | 6.13 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.04 Modify | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 0.21 Other | | 0.08384 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 776 Dangerous builds = 672 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159225 -235.21734 -235.21734 272.91592 115.43947 177.44867 525.85962 -235.21734 0 159300 -235.22421 -235.22421 23.166778 11.345433 7.3297939 50.825108 -235.22421 0 159400 -235.22491 -235.22491 -26.988915 -32.462038 -34.743623 -13.761085 -235.22491 0 159500 -235.22524 -235.22524 -8.4645917 -3.1642316 -1.3902815 -20.839262 -235.22524 0 159600 -235.22543 -235.22543 9.0067181 4.4107011 2.8834963 19.725957 -235.22543 0 159700 -235.22556 -235.22556 -13.532935 -16.268842 -17.391516 -6.9384485 -235.22556 0 159800 -235.22566 -235.22566 -5.0917449 -1.9526268 -0.94610637 -12.376502 -235.22566 0 159900 -235.22573 -235.22573 5.8238052 2.9145908 1.9801764 12.576648 -235.22573 0 160000 -235.22579 -235.22579 -9.2677653 -11.143708 -11.903765 -4.7558225 -235.22579 0 160100 -235.22583 -235.22583 -3.7410984 -1.452265 -0.73356043 -9.0374699 -235.22583 0 160200 -235.22587 -235.22587 4.3999451 2.2252808 1.544718 9.4298364 -235.22587 0 160300 -235.22591 -235.22591 -7.1827904 -8.6392127 -9.2225543 -3.686604 -235.22591 0 160400 -235.22594 -235.22594 -3.0114957 -1.1777169 -0.60994702 -7.2468233 -235.22594 0 160500 -235.22596 -235.22596 3.7065943 2.0164536 1.4987651 7.6045644 -235.22596 0 160600 -235.22598 -235.22598 -5.7774249 -6.90996 -7.363567 -3.0587478 -235.22598 0 160700 -235.226 -235.226 -2.6828525 -1.0252695 -0.5140812 -6.5092068 -235.226 0 160800 -235.22602 -235.22602 3.3195217 2.0281614 1.6407374 6.2896665 -235.22602 0 160900 -235.22604 -235.22604 -4.8377341 -5.7529233 -6.121394 -2.6388848 -235.22604 0 161000 -235.22605 -235.22605 -2.1673715 -0.71175357 -0.26108175 -5.5292791 -235.22605 0 161100 -235.22606 -235.22606 2.9141163 1.7465113 1.3964935 5.5993443 -235.22606 0 161200 -235.22608 -235.22608 -4.1751446 -4.9744513 -5.2953777 -2.2556048 -235.22608 0 161300 -235.22609 -235.22609 -1.7369265 -0.45507207 -0.056695669 -4.6990117 -235.22609 0 161400 -235.2261 -235.2261 2.7283682 1.6821244 1.3710858 5.1318945 -235.2261 0 161500 -235.22611 -235.22611 -3.557493 -4.2980164 -4.5910141 -1.7834485 -235.22611 0 161600 -235.22612 -235.22612 -1.4240568 -0.24955625 0.11738395 -4.139998 -235.22612 0 161700 -235.22613 -235.22613 2.6987925 1.7572102 1.4810805 4.8580866 -235.22613 0 161800 -235.22614 -235.22614 -2.9983272 -3.6850777 -3.952674 -1.3572298 -235.22614 0 161900 -235.22614 -235.22614 -1.1530878 -0.012936479 0.34621009 -3.7925371 -235.22614 0 162000 -235.22615 -235.22615 2.4351871 1.5556842 1.297094 4.4527829 -235.22615 0 162100 -235.22616 -235.22616 -2.512937 -3.1361554 -3.3761675 -1.0264882 -235.22616 0 162200 -235.22617 -235.22617 -0.91482255 0.22589417 0.58836452 -3.5587263 -235.22617 0 162300 -235.22617 -235.22617 2.183035 1.3249067 1.0704362 4.153762 -235.22617 0 162400 -235.22618 -235.22618 -2.3882546 -2.9683888 -3.1922935 -1.0040816 -235.22618 0 162500 -235.22634 -235.22634 -2.4124488 -0.77865542 -0.38701684 -6.0716742 -235.22634 0 162600 -235.22635 -235.22635 2.4030947 1.5336817 2.7659232 2.9096792 -235.22635 0 162700 -235.22635 -235.22635 0.14462274 0.16628068 0.24729016 0.020297395 -235.22635 0 162800 -235.22635 -235.22635 -0.066932355 0.022234537 -0.29240156 0.069369962 -235.22635 0 162900 -235.22635 -235.22635 -0.027715926 -0.039695058 -0.011396471 -0.032056248 -235.22635 0 162981 -235.22635 -235.22635 0.00027301454 -0.00046827952 0.00010119425 0.0011861289 -235.22635 0 Loop time of 2.52614 on 1 procs for 3756 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 = -235.217339943 -235.226347199 -235.226347199 Force two-norm initial, final = 1.232 3.48425e-06 Force max component initial, final = 1.12741 2.54225e-06 Final line search alpha, max atom move = 1 2.54225e-06 Iterations, force evaluations = 3756 7512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.962 | 0.962 | 0.962 | 0.0 | 38.08 Neigh | 1.1604 | 1.1604 | 1.1604 | 0.0 | 45.94 Comm | 0.17642 | 0.17642 | 0.17642 | 0.0 | 6.98 Output | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.02 Modify | 0.0038252 | 0.0038252 | 0.0038252 | 0.0 | 0.15 Other | | 0.2229 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 5418 Dangerous builds = 4855 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162981 -235.18478 -235.18478 366.90296 211.01077 247.02563 642.67249 -235.18478 0 163000 -235.19649 -235.19649 -12.795289 -0.34687025 -3.6557797 -34.383217 -235.19649 0 163100 -235.19714 -235.19714 16.759861 8.333496 7.0103396 34.935746 -235.19714 0 163200 -235.19753 -235.19753 -22.2037 -27.044645 -28.214953 -11.351501 -235.19753 0 163300 -235.19778 -235.19778 -8.2395407 -2.7782753 -1.9229093 -20.017438 -235.19778 0 163400 -235.19879 -235.19879 40.316701 37.092415 37.04168 46.816008 -235.19879 0 163500 -235.19894 -235.19894 2.3489249 -1.0284322 -1.601723 9.6769298 -235.19894 0 163600 -235.19907 -235.19907 1.6415921 1.7557901 1.8043103 1.3646758 -235.19907 0 163700 -235.19909 -235.19909 -0.52722875 -0.8416468 -0.46079969 -0.27923978 -235.19909 0 163800 -235.19909 -235.19909 0.59284929 0.45808119 0.40113607 0.9193306 -235.19909 0 163900 -235.19909 -235.19909 0.051625387 0.098887334 0.031616215 0.02437261 -235.19909 0 164000 -235.19909 -235.19909 -0.016037581 -0.010657997 -0.019627184 -0.017827562 -235.19909 0 164075 -235.19909 -235.19909 0.0018962327 2.7818134e-05 0.0035227365 0.0021381435 -235.19909 0 Loop time of 0.627095 on 1 procs for 1094 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 = -235.184775402 -235.199094077 -235.199094077 Force two-norm initial, final = 1.56368 1.70896e-05 Force max component initial, final = 1.37861 7.56266e-06 Final line search alpha, max atom move = 1 7.56266e-06 Iterations, force evaluations = 1094 2187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3007 | 0.3007 | 0.3007 | 0.0 | 47.95 Neigh | 0.2133 | 0.2133 | 0.2133 | 0.0 | 34.01 Comm | 0.040842 | 0.040842 | 0.040842 | 0.0 | 6.51 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.19 Other | | 0.07087 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 966 Dangerous builds = 835 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164075 -235.1872 -235.1872 337.09612 225.93281 247.04136 538.31421 -235.1872 0 164100 -235.19297 -235.19297 -27.251148 -33.665132 -34.84136 -13.246953 -235.19297 0 164200 -235.19329 -235.19329 -8.7794782 -2.9439789 -2.0779579 -21.316498 -235.19329 0 164300 -235.19347 -235.19347 9.5875764 4.9361708 4.1858017 19.640757 -235.19347 0 164400 -235.19359 -235.19359 -12.83914 -15.670837 -16.35275 -6.4938338 -235.19359 0 164500 -235.19368 -235.19368 -4.842269 -1.6861996 -1.16371 -11.676897 -235.19368 0 164600 -235.19374 -235.19374 5.8259341 3.0257043 2.5603101 11.891788 -235.19374 0 164700 -235.19379 -235.19379 -8.3850704 -10.235509 -10.682593 -4.2371097 -235.19379 0 164800 -235.19383 -235.19383 -3.4297328 -1.2168771 -0.84969438 -8.2226268 -235.19383 0 164900 -235.19386 -235.19386 4.2862209 2.2644066 1.9323484 8.6619077 -235.19386 0 165000 -235.19388 -235.19388 -6.30667 -7.6920161 -8.0256898 -3.2023041 -235.19388 0 165100 -235.1939 -235.1939 -2.7764118 -0.96872362 -0.66783931 -6.6926725 -235.1939 0 165200 -235.19392 -235.19392 3.646506 2.2124306 1.9849192 6.7421682 -235.19392 0 165300 -235.19394 -235.19394 -4.9493129 -5.9922625 -6.2455043 -2.6101719 -235.19394 0 165400 -235.19396 -235.19396 -2.1155858 -0.58262862 -0.32511478 -5.4390141 -235.19396 0 165500 -235.19397 -235.19397 3.092929 1.8305711 1.6305095 5.8177064 -235.19397 0 165600 -235.19398 -235.19398 -4.097523 -4.9847745 -5.1983002 -2.1094942 -235.19398 0 165700 -235.19399 -235.19399 -1.5884957 -0.27251794 -0.051068288 -4.441901 -235.19399 0 165800 -235.194 -235.194 2.9452481 1.8641243 1.6988784 5.2727417 -235.194 0 165900 -235.19401 -235.19401 -3.2765926 -4.0926786 -4.2816889 -1.4554102 -235.19401 0 166000 -235.19402 -235.19402 -1.203081 0.030222345 0.24025176 -3.879717 -235.19402 0 166100 -235.19403 -235.19403 2.6479063 1.6524352 1.5005381 4.7907458 -235.19403 0 166200 -235.19404 -235.19404 -2.6013662 -3.327723 -3.4917428 -0.98463298 -235.19404 0 166300 -235.19405 -235.19405 -0.88542745 0.34254422 0.55457634 -3.5534029 -235.19405 0 166400 -235.19405 -235.19405 2.3114367 1.3552922 1.2078173 4.3712005 -235.19405 0 166500 -235.19406 -235.19406 -4.2246494 -4.3043129 -4.3702594 -3.999376 -235.19406 0 166600 -235.1942 -235.1942 -2.9359338 -1.0922821 -1.0230873 -6.6924319 -235.1942 0 166700 -235.19421 -235.19421 2.7142182 2.5265144 1.8982958 3.7178445 -235.19421 0 166800 -235.19421 -235.19421 -0.95071198 0.6759007 -3.4361995 -0.091837117 -235.19421 0 166900 -235.19421 -235.19421 -0.0033230298 -0.0013321928 -0.0003657248 -0.0082711719 -235.19421 0 167000 -235.19421 -235.19421 -0.0020416017 -0.0010696001 -0.0028532652 -0.0022019399 -235.19421 0 167100 -235.19421 -235.19421 -0.0023398954 -0.0025307871 -0.0023825532 -0.0021063459 -235.19421 0 167200 -235.19421 -235.19421 -0.00051949218 -0.0011016457 2.7934959e-05 -0.00048476583 -235.19421 0 167253 -235.19421 -235.19421 1.1503423e-07 -9.6759655e-07 7.8813176e-07 5.2456748e-07 -235.19421 0 Loop time of 2.05027 on 1 procs for 3178 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.187203637 -235.194208711 -235.194208711 Force two-norm initial, final = 1.37222 8.54978e-08 Force max component initial, final = 1.15556 1.73313e-08 Final line search alpha, max atom move = 0.5 8.66563e-09 Iterations, force evaluations = 3178 6356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8246 | 0.8246 | 0.8246 | 0.0 | 40.22 Neigh | 0.89178 | 0.89178 | 0.89178 | 0.0 | 43.50 Comm | 0.13983 | 0.13983 | 0.13983 | 0.0 | 6.82 Output | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.03 Modify | 0.0033281 | 0.0033281 | 0.0033281 | 0.0 | 0.16 Other | | 0.1902 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 4138 Dangerous builds = 3707 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167253 -235.1934 -235.1934 279.9143 200.56991 234.51038 404.66259 -235.1934 0 167300 -235.19585 -235.19585 -1.4593234 -1.0211319 0.24061947 -3.5974579 -235.19585 0 167400 -235.19596 -235.19596 -6.9480068 -4.77232 3.024521 -19.096221 -235.19596 0 167500 -235.19602 -235.19602 -69.983485 -64.266904 -64.252348 -81.431204 -235.19602 0 167600 -235.19605 -235.19605 -0.41304103 -0.02132098 -0.50411837 -0.71368375 -235.19605 0 167700 -235.19605 -235.19605 1.4416957 1.1353613 1.6998623 1.4898636 -235.19605 0 167800 -235.19605 -235.19605 0.014536095 0.018367002 0.012750241 0.012491043 -235.19605 0 167900 -235.19605 -235.19605 0.018277734 0.041216362 0.025596667 -0.011979828 -235.19605 0 168000 -235.19605 -235.19605 0.00029311403 -6.8640214e-06 -0.00043259664 0.0013188027 -235.19605 0 168051 -235.19605 -235.19605 0.0021359978 0.0030124473 0.0033105834 8.4962833e-05 -235.19605 0 Loop time of 0.367716 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193400484 -235.196048313 -235.196048313 Force two-norm initial, final = 1.09825 9.74046e-06 Force max component initial, final = 0.869087 7.11184e-06 Final line search alpha, max atom move = 1 7.11184e-06 Iterations, force evaluations = 798 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20372 | 0.20372 | 0.20372 | 0.0 | 55.40 Neigh | 0.093819 | 0.093819 | 0.093819 | 0.0 | 25.51 Comm | 0.022143 | 0.022143 | 0.022143 | 0.0 | 6.02 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.04 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.22 Other | | 0.04707 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 413 Dangerous builds = 351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168051 -235.1966 -235.1966 279.38772 211.89375 235.03987 391.22953 -235.1966 0 168100 -235.19862 -235.19862 -10.019646 -12.365776 -12.56021 -5.1329519 -235.19862 0 168200 -235.19866 -235.19866 -3.4688224 -1.1456554 -1.0301795 -8.2306321 -235.19866 0 168300 -235.19869 -235.19869 4.0527926 2.3657442 2.2832027 7.509431 -235.19869 0 168400 -235.19871 -235.19871 -5.0977557 -6.2635568 -6.3518894 -2.6778211 -235.19871 0 168500 -235.19872 -235.19872 -2.0419694 -0.43648291 -0.35411211 -5.3353131 -235.19872 0 168600 -235.19873 -235.19873 3.0336787 1.7682353 1.7072734 5.6255272 -235.19873 0 168700 -235.19875 -235.19875 -3.5278271 -4.4390341 -4.505893 -1.6385542 -235.19875 0 168800 -235.19875 -235.19875 -1.2187609 0.10643854 0.17649653 -3.9392178 -235.19875 0 168900 -235.19876 -235.19876 2.6131721 1.5733595 1.5240421 4.7421148 -235.19876 0 169000 -235.19877 -235.19877 -2.2791779 -2.9769122 -3.0263494 -0.83427202 -235.19877 0 169100 -235.19878 -235.19878 -0.73817712 0.61399915 0.6877054 -3.5162359 -235.19878 0 169200 -235.19886 -235.19886 16.22792 16.803982 16.547283 15.332495 -235.19886 0 169300 -235.19887 -235.19887 0.961704 -0.65335001 1.5741781 1.9642839 -235.19887 0 169400 -235.19888 -235.19888 0.27265886 0.26793541 0.25043702 0.29960415 -235.19888 0 169500 -235.19888 -235.19888 -0.088212253 -0.080086155 -0.15754567 -0.027004935 -235.19888 0 169600 -235.19888 -235.19888 0.032178475 0.014297484 0.075930945 0.0063069945 -235.19888 0 169700 -235.19888 -235.19888 0.018808026 0.013353253 0.025104943 0.017965882 -235.19888 0 169800 -235.19888 -235.19888 -0.0065632909 -0.00067146669 -0.011756031 -0.0072623755 -235.19888 0 169900 -235.19888 -235.19888 -0.00014036716 -0.0001120765 -4.4029053e-05 -0.00026499594 -235.19888 0 169902 -235.19888 -235.19888 0.00062583251 0.00077706814 0.00047326531 0.00062716408 -235.19888 0 Loop time of 1.05912 on 1 procs for 1851 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196598179 -235.198876049 -235.198876049 Force two-norm initial, final = 1.08586 2.39703e-06 Force max component initial, final = 0.840546 1.67015e-06 Final line search alpha, max atom move = 1 1.67015e-06 Iterations, force evaluations = 1851 3702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46792 | 0.46792 | 0.46792 | 0.0 | 44.18 Neigh | 0.41126 | 0.41126 | 0.41126 | 0.0 | 38.83 Comm | 0.069388 | 0.069388 | 0.069388 | 0.0 | 6.55 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.03 Modify | 0.001832 | 0.001832 | 0.001832 | 0.0 | 0.17 Other | | 0.1084 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1920 Dangerous builds = 1729 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169902 -235.20028 -235.20028 260.89944 205.15825 219.78646 357.7536 -235.20028 0 170000 -235.20192 -235.20192 3.8166446 2.2563375 2.2272295 6.9663668 -235.20192 0 170100 -235.20194 -235.20194 -4.7065697 -5.818574 -5.8579334 -2.4432016 -235.20194 0 170200 -235.20195 -235.20195 -1.77074 -0.26532264 -0.23023372 -4.8166637 -235.20195 0 170300 -235.20205 -235.20205 3.7691705 6.2877565 6.5405754 -1.5208202 -235.20205 0 170400 -235.20208 -235.20208 -0.40242364 -0.70634688 -0.062569879 -0.43835417 -235.20208 0 170500 -235.20208 -235.20208 -0.046815137 0.022475203 -0.10109042 -0.061830197 -235.20208 0 170600 -235.20208 -235.20208 -0.0003876117 0.0023937873 0.029400716 -0.032957338 -235.20208 0 170695 -235.20208 -235.20208 -0.014480298 -0.013607506 -0.017719442 -0.012113945 -235.20208 0 Loop time of 0.430825 on 1 procs for 793 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 = -235.200281212 -235.20208014 -235.20208014 Force two-norm initial, final = 1.00854 5.49097e-05 Force max component initial, final = 0.768899 3.80916e-05 Final line search alpha, max atom move = 1 3.80916e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2008 | 0.2008 | 0.2008 | 0.0 | 46.61 Neigh | 0.15472 | 0.15472 | 0.15472 | 0.0 | 35.91 Comm | 0.028026 | 0.028026 | 0.028026 | 0.0 | 6.51 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.18 Other | | 0.0464 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 685 Dangerous builds = 603 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170695 -235.20394 -235.20394 224.40442 180.91497 189.60936 302.68894 -235.20394 0 170700 -235.20426 -235.20426 -120.44835 -146.46995 -147.76887 -67.106229 -235.20426 0 170800 -235.20498 -235.20498 4.0645173 6.5117558 6.5361107 -0.85431478 -235.20498 0 170900 -235.20502 -235.20502 -6.6343175 -5.9552136 -5.9553799 -7.9923589 -235.20502 0 171000 -235.20505 -235.20505 -2.1317688 -4.7383449 -4.7624516 3.1054902 -235.20505 0 171100 -235.20506 -235.20506 2.5275313 3.7779479 3.7904128 0.014233366 -235.20506 0 171200 -235.20508 -235.20508 -3.6654611 -3.1289966 -3.1278523 -4.7395343 -235.20508 0 171300 -235.20509 -235.20509 -1.5171862 -3.2242025 -3.2400527 1.9126967 -235.20509 0 171400 -235.2051 -235.2051 2.770035 3.3763981 3.383764 1.549943 -235.2051 0 171500 -235.20517 -235.20517 0.4681294 0.51987559 0.59263065 0.29188195 -235.20517 0 171600 -235.20517 -235.20517 -0.76580627 0.27789642 -1.4781684 -1.0971469 -235.20517 0 171700 -235.20517 -235.20517 0.081778551 0.17527691 -0.011034437 0.081093178 -235.20517 0 171800 -235.20517 -235.20517 -0.036851535 -0.010807467 -0.040021807 -0.059725332 -235.20517 0 171900 -235.20517 -235.20517 -0.0097510976 -0.010938575 -0.0095891477 -0.0087255703 -235.20517 0 172000 -235.20517 -235.20517 -0.054463592 -0.060805244 -0.044682893 -0.05790264 -235.20517 0 172100 -235.20517 -235.20517 -0.00039615686 0.0078102195 -0.01026443 0.0012657402 -235.20517 0 172200 -235.20517 -235.20517 0.0011708945 0.0027401873 0.0013108115 -0.00053831532 -235.20517 0 172300 -235.20517 -235.20517 -0.0025153364 -0.0016478402 -0.0031679922 -0.0027301769 -235.20517 0 172400 -235.20517 -235.20517 7.3200134e-06 9.9237564e-05 -0.00018949118 0.00011221366 -235.20517 0 172500 -235.20517 -235.20517 -1.2845488e-05 -2.2035595e-05 -2.2294182e-05 5.7933138e-06 -235.20517 0 172600 -235.20517 -235.20517 5.0106559e-06 6.535034e-06 5.4174264e-06 3.0795072e-06 -235.20517 0 172700 -235.20517 -235.20517 -7.3088087e-06 -7.4265451e-06 -6.9594318e-06 -7.5404492e-06 -235.20517 0 172800 -235.20517 -235.20517 1.2756818e-06 9.4318789e-07 1.1833915e-06 1.700466e-06 -235.20517 0 172900 -235.20517 -235.20517 -4.1876973e-08 -2.8987495e-08 -5.5462443e-08 -4.1180982e-08 -235.20517 0 172926 -235.20517 -235.20517 2.4051177e-09 2.9020149e-09 2.1506735e-09 2.1626646e-09 -235.20517 0 Loop time of 1.10612 on 1 procs for 2231 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203944037 -235.205174928 -235.205174928 Force two-norm initial, final = 0.864177 9.64788e-12 Force max component initial, final = 0.650766 6.24069e-12 Final line search alpha, max atom move = 1 6.24069e-12 Iterations, force evaluations = 2231 4460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5517 | 0.5517 | 0.5517 | 0.0 | 49.88 Neigh | 0.36894 | 0.36894 | 0.36894 | 0.0 | 33.35 Comm | 0.06134 | 0.06134 | 0.06134 | 0.0 | 5.55 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.03 Modify | 0.0020678 | 0.0020678 | 0.0020678 | 0.0 | 0.19 Other | | 0.1217 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1424 Dangerous builds = 1329 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172926 -235.20706 -235.20706 172.22736 142.33988 145.38862 228.95357 -235.20706 0 173000 -235.20749 -235.20749 -16.566062 -15.090016 -15.093394 -19.514775 -235.20749 0 173100 -235.2076 -235.2076 -4.0512201 -8.6601094 -8.6769764 5.1834254 -235.2076 0 173200 -235.20764 -235.20764 2.8372402 4.5143955 4.5210183 -0.52369335 -235.20764 0 173300 -235.20771 -235.20771 -1.2835382 -1.4246674 -1.4257044 -1.0002427 -235.20771 0 173400 -235.20774 -235.20774 1.4007032 1.0250205 1.2470617 1.9300273 -235.20774 0 173500 -235.20774 -235.20774 0.062001452 -0.046368688 0.053082897 0.17929015 -235.20774 0 173600 -235.20774 -235.20774 0.053568911 0.041390365 0.062267739 0.057048629 -235.20774 0 173700 -235.20774 -235.20774 0.0033324236 0.0092110771 0.016720912 -0.015934718 -235.20774 0 173800 -235.20774 -235.20774 -2.3919415e-05 0.00047584255 -0.00071184953 0.00016424874 -235.20774 0 173900 -235.20774 -235.20774 1.3499717e-07 -5.7186461e-06 5.8582986e-06 2.6533894e-07 -235.20774 0 174000 -235.20774 -235.20774 -1.9394782e-08 9.910504e-08 -1.0310317e-07 -5.4186217e-08 -235.20774 0 174043 -235.20774 -235.20774 1.3561885e-08 4.2011754e-08 4.5537374e-08 -4.6863472e-08 -235.20774 0 Loop time of 0.480541 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207060335 -235.2077439 -235.2077439 Force two-norm initial, final = 0.6612 2.22136e-10 Force max component initial, final = 0.492377 1.00795e-10 Final line search alpha, max atom move = 1 1.00795e-10 Iterations, force evaluations = 1117 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25423 | 0.25423 | 0.25423 | 0.0 | 52.91 Neigh | 0.14042 | 0.14042 | 0.14042 | 0.0 | 29.22 Comm | 0.029129 | 0.029129 | 0.029129 | 0.0 | 6.06 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.21 Other | | 0.0556 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 717 Dangerous builds = 662 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174043 -235.20904 -235.20904 97.167613 81.661288 82.097107 127.74444 -235.20904 0 174100 -235.20916 -235.20916 -5.2619662 -1.6236482 -1.6163239 -12.545927 -235.20916 0 174200 -235.2092 -235.2092 4.1905171 2.4851993 2.4827831 7.6035689 -235.2092 0 174300 -235.20922 -235.20922 -3.3250327 -4.2371054 -4.2399478 -1.498045 -235.20922 0 174400 -235.20923 -235.20923 2.5695206 2.7757927 2.7769956 2.1557736 -235.20923 0 174500 -235.20925 -235.20925 -0.68018297 -0.67716605 -0.66330107 -0.7000818 -235.20925 0 174600 -235.20925 -235.20925 -0.026172084 -0.16058855 0.0052184281 0.076853874 -235.20925 0 174700 -235.20925 -235.20925 0.0001830249 0.015001131 -0.00033885629 -0.0141132 -235.20925 0 174772 -235.20925 -235.20925 0.0021085553 -0.0010324472 0.017266853 -0.0099087403 -235.20925 0 Loop time of 0.381488 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 = -235.209040834 -235.209248238 -235.209248238 Force two-norm initial, final = 0.372221 4.48259e-05 Force max component initial, final = 0.27478 3.71443e-05 Final line search alpha, max atom move = 1 3.71443e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17918 | 0.17918 | 0.17918 | 0.0 | 46.97 Neigh | 0.13658 | 0.13658 | 0.13658 | 0.0 | 35.80 Comm | 0.024438 | 0.024438 | 0.024438 | 0.0 | 6.41 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.18 Other | | 0.04053 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 649 Dangerous builds = 586 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174772 -235.20931 -235.20931 4.0773081 3.5219159 3.4082025 5.3018058 -235.20931 0 174800 -235.20931 -235.20931 0.08535712 0.089317089 0.077868893 0.088885379 -235.20931 0 174900 -235.20931 -235.20931 -0.031693231 -0.052446891 0.024014341 -0.066647141 -235.20931 0 175000 -235.20931 -235.20931 -0.0088080649 -0.017091032 0.016004119 -0.025337282 -235.20931 0 175100 -235.20931 -235.20931 -0.014283629 -0.037318896 -0.0029401877 -0.0025918028 -235.20931 0 175200 -235.20931 -235.20931 0.0008598716 0.0013684462 0.00064123772 0.00056993091 -235.20931 0 175300 -235.20931 -235.20931 0.00022871511 0.00014564752 0.00029995615 0.00024054166 -235.20931 0 175400 -235.20931 -235.20931 5.6448434e-05 -6.4490087e-05 -0.00026656365 0.00050039904 -235.20931 0 175500 -235.20931 -235.20931 4.3277001e-05 4.9087777e-05 4.5512668e-05 3.5230559e-05 -235.20931 0 175512 -235.20931 -235.20931 -2.1740215e-08 -3.6490573e-08 1.9558467e-07 -2.2431475e-07 -235.20931 0 Loop time of 0.215748 on 1 procs for 740 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 = -235.209310468 -235.20931083 -235.20931083 Force two-norm initial, final = 0.0155912 1.14366e-08 Force max component initial, final = 0.0114056 2.76183e-09 Final line search alpha, max atom move = 0.5 1.38091e-09 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16705 | 0.16705 | 0.16705 | 0.0 | 77.43 Neigh | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.16 Comm | 0.010501 | 0.010501 | 0.010501 | 0.0 | 4.87 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.06 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.31 Other | | 0.03706 | | | 17.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175512 -235.20772 -235.20772 -92.95345 -78.767887 -79.104996 -120.98747 -235.20772 0 175600 -235.20789 -235.20789 -0.52222036 -0.80968375 -0.81077406 0.053796738 -235.20789 0 175700 -235.2079 -235.2079 -0.21989121 -0.4071029 -0.099778646 -0.15279209 -235.2079 0 175800 -235.2079 -235.2079 0.067968324 0.10167422 0.10641 -0.0041792474 -235.2079 0 175900 -235.2079 -235.2079 0.028817285 0.051991451 0.0036514788 0.030808925 -235.2079 0 175999 -235.2079 -235.2079 -0.0060757446 -0.0016132306 -0.012088044 -0.0045259592 -235.2079 0 Loop time of 0.172715 on 1 procs for 487 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 = -235.207719247 -235.207900206 -235.207900206 Force two-norm initial, final = 0.355376 3.14865e-05 Force max component initial, final = 0.260279 2.60028e-05 Final line search alpha, max atom move = 1 2.60028e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10858 | 0.10858 | 0.10858 | 0.0 | 62.87 Neigh | 0.03074 | 0.03074 | 0.03074 | 0.0 | 17.80 Comm | 0.0095444 | 0.0095444 | 0.0095444 | 0.0 | 5.53 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.26 Other | | 0.02335 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 158 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175999 -235.20475 -235.20475 -173.2733 -145.24877 -148.40481 -226.16631 -235.20475 0 176000 -235.20483 -235.20483 -48.640988 -23.733494 -26.577434 -95.612036 -235.20483 0 176100 -235.20529 -235.20529 -6.9829021 -9.0177594 -9.0398915 -2.8910553 -235.20529 0 176200 -235.20532 -235.20532 -2.7736686 -0.62056672 -0.60503756 -7.0954014 -235.20532 0 176300 -235.20536 -235.20536 -18.328217 -22.503247 -22.551261 -9.9301413 -235.20536 0 176400 -235.20539 -235.20539 -0.79315415 -0.52880671 -1.0085851 -0.84207067 -235.20539 0 176500 -235.2054 -235.2054 0.076827116 0.057267535 0.1773954 -0.0041815806 -235.2054 0 176600 -235.2054 -235.2054 -0.015400395 -0.059258404 -0.0010444412 0.01410166 -235.2054 0 176700 -235.2054 -235.2054 -0.027585073 0.012191556 -0.059756135 -0.03519064 -235.2054 0 176800 -235.2054 -235.2054 0.0013083268 0.0041552052 -0.0085312054 0.0083009806 -235.2054 0 176900 -235.2054 -235.2054 0.0046882958 0.003516247 0.008235529 0.0023131113 -235.2054 0 177000 -235.2054 -235.2054 0.00010640553 -0.00070289164 0.00066260289 0.00035950532 -235.2054 0 177056 -235.2054 -235.2054 8.669437e-05 6.3280342e-05 0.00011443576 8.2367005e-05 -235.2054 0 Loop time of 0.428653 on 1 procs for 1057 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204754408 -235.205395992 -235.205395992 Force two-norm initial, final = 0.662728 7.24771e-07 Force max component initial, final = 0.486494 2.46122e-07 Final line search alpha, max atom move = 1 2.46122e-07 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22636 | 0.22636 | 0.22636 | 0.0 | 52.81 Neigh | 0.12581 | 0.12581 | 0.12581 | 0.0 | 29.35 Comm | 0.025974 | 0.025974 | 0.025974 | 0.0 | 6.06 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.21 Other | | 0.04948 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 646 Dangerous builds = 597 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177056 -235.20117 -235.20117 -226.91182 -186.15656 -195.93786 -298.64105 -235.20117 0 177100 -235.20209 -235.20209 -60.316355 -39.627197 -39.309393 -102.01248 -235.20209 0 177200 -235.20217 -235.20217 -8.2757768 -10.547541 -10.621491 -3.6582985 -235.20217 0 177300 -235.2022 -235.2022 -3.0944809 -1.298925 -1.2588396 -6.7256781 -235.2022 0 177400 -235.20222 -235.20222 3.4281345 2.0808417 2.0545853 6.1489764 -235.20222 0 177500 -235.20232 -235.20232 1.9353799 2.0531737 1.9988798 1.7540864 -235.20232 0 177600 -235.20233 -235.20233 -0.68662045 0.65955485 -1.2005832 -1.518833 -235.20233 0 177700 -235.20233 -235.20233 0.17622421 0.23185993 0.18974816 0.10706453 -235.20233 0 177800 -235.20233 -235.20233 0.063888844 0.057948071 0.049058786 0.084659676 -235.20233 0 177900 -235.20233 -235.20233 0.0010271055 0.00021623199 -0.00021818905 0.0030832736 -235.20233 0 Loop time of 0.416083 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201165974 -235.202326436 -235.202326436 Force two-norm initial, final = 0.869209 9.85095e-06 Force max component initial, final = 0.642256 6.62996e-06 Final line search alpha, max atom move = 1 6.62996e-06 Iterations, force evaluations = 844 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18826 | 0.18826 | 0.18826 | 0.0 | 45.25 Neigh | 0.15795 | 0.15795 | 0.15795 | 0.0 | 37.96 Comm | 0.026924 | 0.026924 | 0.026924 | 0.0 | 6.47 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.17 Other | | 0.04213 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 782 Dangerous builds = 732 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177900 -235.19744 -235.19744 -261.74094 -209.69957 -227.07698 -348.44627 -235.19744 0 178000 -235.19859 -235.19859 -3.3522817 -14.145541 -14.741204 18.8299 -235.19859 0 178100 -235.19882 -235.19882 3.5876754 7.0274004 7.2449556 -3.5093298 -235.19882 0 178200 -235.1989 -235.1989 -6.005943 -5.2197816 -5.1962838 -7.6017634 -235.1989 0 178300 -235.19894 -235.19894 -2.2310852 -5.0946932 -5.2612899 3.6627275 -235.19894 0 178400 -235.19896 -235.19896 2.5046411 4.0369837 4.1351701 -0.65823053 -235.19896 0 178500 -235.19898 -235.19898 -4.3681192 -3.7532394 -3.7352455 -5.6158728 -235.19898 0 178600 -235.19899 -235.19899 -1.7334712 -3.6303822 -3.7424937 2.1724625 -235.19899 0 178700 -235.19909 -235.19909 -1.3949822 -3.289978 -2.4906397 1.5956711 -235.19909 0 178800 -235.19911 -235.19911 0.95569195 1.4322488 1.475632 -0.040804899 -235.19911 0 178900 -235.19912 -235.19912 0.056981386 0.067770165 -0.086241591 0.18941559 -235.19912 0 179000 -235.19912 -235.19912 -0.034708278 -0.0089696161 -0.11842375 0.023268532 -235.19912 0 179100 -235.19912 -235.19912 0.00076276271 0.004599144 -0.00060897955 -0.0017018763 -235.19912 0 179129 -235.19912 -235.19912 -0.0089719274 -0.0085020972 -0.0001359164 -0.018277768 -235.19912 0 Loop time of 0.687279 on 1 procs for 1229 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 = -235.197438823 -235.19911513 -235.19911513 Force two-norm initial, final = 1.00496 4.3515e-05 Force max component initial, final = 0.749159 3.9292e-05 Final line search alpha, max atom move = 1 3.9292e-05 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28046 | 0.28046 | 0.28046 | 0.0 | 40.81 Neigh | 0.29702 | 0.29702 | 0.29702 | 0.0 | 43.22 Comm | 0.046019 | 0.046019 | 0.046019 | 0.0 | 6.70 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.16 Other | | 0.06251 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1498 Dangerous builds = 1425 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179129 -235.19416 -235.19416 -275.36905 -212.28981 -240.76842 -373.04894 -235.19416 0 179200 -235.19527 -235.19527 29.617382 21.993431 21.459007 45.399707 -235.19527 0 179300 -235.19577 -235.19577 -18.014718 -23.15009 -23.819182 -7.0748807 -235.19577 0 179400 -235.19593 -235.19593 -7.4158822 -3.2893349 -2.8861056 -16.072206 -235.19593 0 179500 -235.19599 -235.19599 5.4707805 2.690938 2.4392404 11.282163 -235.19599 0 179600 -235.19603 -235.19603 -6.9600016 -8.5711508 -8.7895852 -3.5192689 -235.19603 0 179700 -235.19606 -235.19606 -3.236203 -1.1943041 -0.99430045 -7.5200045 -235.19606 0 179800 -235.19608 -235.19608 3.6904076 2.2722607 2.149181 6.6497812 -235.19608 0 179900 -235.1962 -235.1962 -2.095041 -0.85753287 -0.73426985 -4.6933202 -235.1962 0 180000 -235.19622 -235.19622 -1.9141913 -2.9504645 -3.0707678 0.27865861 -235.19622 0 180100 -235.19624 -235.19624 0.34406702 0.26459693 0.40387323 0.3637309 -235.19624 0 180200 -235.19624 -235.19624 0.1891323 0.15018625 0.21813064 0.19908002 -235.19624 0 180300 -235.19624 -235.19624 0.010363483 -0.012726484 0.018569552 0.025247381 -235.19624 0 180400 -235.19624 -235.19624 0.020751715 0.037699333 0.0028105235 0.02174529 -235.19624 0 180500 -235.19624 -235.19624 0.030824729 0.018276792 0.016296293 0.057901103 -235.19624 0 180600 -235.19624 -235.19624 0.0018348412 0.018098665 -0.020067918 0.0074737767 -235.19624 0 180700 -235.19624 -235.19624 0.0045128028 0.010223626 -0.0096659846 0.012980767 -235.19624 0 180800 -235.19624 -235.19624 0.0002952965 0.0019703019 -0.0019742951 0.00088988264 -235.19624 0 180900 -235.19624 -235.19624 0.00025830666 -0.002635413 0.0026631743 0.00074715865 -235.19624 0 181000 -235.19624 -235.19624 -8.0924898e-05 -8.1795615e-05 -2.4321687e-05 -0.00013665739 -235.19624 0 181100 -235.19624 -235.19624 3.4876968e-06 3.1336008e-06 3.7331009e-06 3.5963887e-06 -235.19624 0 181143 -235.19624 -235.19624 -2.1755139e-06 -2.0506485e-06 -1.6005338e-06 -2.8753593e-06 -235.19624 0 Loop time of 0.927775 on 1 procs for 2014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194157886 -235.196238593 -235.196238593 Force two-norm initial, final = 1.0616 8.4448e-09 Force max component initial, final = 0.801793 6.17938e-09 Final line search alpha, max atom move = 1 6.17938e-09 Iterations, force evaluations = 2014 4027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45478 | 0.45478 | 0.45478 | 0.0 | 49.02 Neigh | 0.31155 | 0.31155 | 0.31155 | 0.0 | 33.58 Comm | 0.057896 | 0.057896 | 0.057896 | 0.0 | 6.24 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.03 Modify | 0.0017891 | 0.0017891 | 0.0017891 | 0.0 | 0.19 Other | | 0.1015 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1565 Dangerous builds = 1502 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181143 -235.19198 -235.19198 -266.80274 -192.62016 -235.73711 -372.05095 -235.19198 0 181200 -235.19304 -235.19304 -38.952693 -47.419184 -49.508622 -19.930274 -235.19304 0 181300 -235.19361 -235.19361 -12.922419 -5.2180291 -3.8474489 -29.701778 -235.19361 0 181400 -235.19384 -235.19384 11.213673 7.1501432 6.5418659 19.949009 -235.19384 0 181500 -235.19395 -235.19395 -12.309472 -13.497931 -13.856806 -9.5736785 -235.19395 0 181600 -235.19401 -235.19401 -4.7272865 -1.8612132 -1.3605963 -10.96005 -235.19401 0 181700 -235.19405 -235.19405 5.1766307 3.1698437 2.8616546 9.4983937 -235.19405 0 181800 -235.19408 -235.19408 -6.3517122 -7.7604007 -8.0945168 -3.2002191 -235.19408 0 181900 -235.19423 -235.19423 7.3906127 2.1626454 2.3070869 17.702106 -235.19423 0 182000 -235.19427 -235.19427 0.67906818 0.20410488 0.13838736 1.6947123 -235.19427 0 182100 -235.19429 -235.19429 0.18297503 -0.020050255 -0.0096848023 0.57866014 -235.19429 0 182200 -235.19429 -235.19429 -0.19455128 -0.095755988 -0.29452833 -0.19336952 -235.19429 0 182300 -235.19429 -235.19429 0.7170173 0.58038723 0.84819272 0.72247194 -235.19429 0 182400 -235.19429 -235.19429 -0.012969548 -0.022172067 -0.023931316 0.0071947388 -235.19429 0 182500 -235.19429 -235.19429 0.0095132527 0.0092965629 0.011640891 0.007602304 -235.19429 0 182568 -235.19429 -235.19429 -0.00031782888 -0.00032851674 -0.00027750306 -0.00034746685 -235.19429 0 Loop time of 0.806162 on 1 procs for 1425 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 = -235.191984769 -235.194291396 -235.194291396 Force two-norm initial, final = 1.03683 1.51603e-06 Force max component initial, final = 0.799364 7.46513e-07 Final line search alpha, max atom move = 0.5 3.73257e-07 Iterations, force evaluations = 1425 2849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36302 | 0.36302 | 0.36302 | 0.0 | 45.03 Neigh | 0.30547 | 0.30547 | 0.30547 | 0.0 | 37.89 Comm | 0.052676 | 0.052676 | 0.052676 | 0.0 | 6.53 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.03 Modify | 0.0013745 | 0.0013745 | 0.0013745 | 0.0 | 0.17 Other | | 0.08342 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1493 Dangerous builds = 1393 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182568 -235.19325 -235.19325 -276.47177 -181.18638 -228.17925 -420.04966 -235.19325 0 182600 -235.19575 -235.19575 -29.12406 -17.074377 -14.808061 -55.489741 -235.19575 0 182700 -235.19795 -235.19795 2.473695 0.64545242 0.26560634 6.5100262 -235.19795 0 182800 -235.19797 -235.19797 -4.9429379 -5.9408461 -6.2038286 -2.6841391 -235.19797 0 182900 -235.19798 -235.19798 -1.8501043 -0.42886753 -0.19890767 -4.9225377 -235.19798 0 183000 -235.19799 -235.19799 2.8175824 1.782342 1.6303323 5.0400729 -235.19799 0 183100 -235.198 -235.198 -2.8437226 -3.5825762 -3.7640863 -1.1845053 -235.198 0 183200 -235.19801 -235.19801 -0.89257107 0.28289732 0.48469191 -3.4453024 -235.19801 0 183300 -235.19802 -235.19802 -3.0435049 -5.0464731 -5.4582953 1.3742537 -235.19802 0 183400 -235.19813 -235.19813 -0.29525539 -0.57316901 -0.6330989 0.32050173 -235.19813 0 183500 -235.19814 -235.19814 0.042372858 -0.15788188 -0.096479608 0.38148007 -235.19814 0 183521 -235.19814 -235.19814 -0.45021039 -0.56544915 -0.53011205 -0.25506998 -235.19814 0 Loop time of 0.639195 on 1 procs for 953 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 = -235.193246132 -235.198139048 -235.198139048 Force two-norm initial, final = 1.10443 0.00177849 Force max component initial, final = 0.90216 0.00121376 Final line search alpha, max atom move = 1 0.00121376 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24854 | 0.24854 | 0.24854 | 0.0 | 38.88 Neigh | 0.28848 | 0.28848 | 0.28848 | 0.0 | 45.13 Comm | 0.043674 | 0.043674 | 0.043674 | 0.0 | 6.83 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.15 Other | | 0.05738 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 1348 Dangerous builds = 1198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183521 -235.21221 -235.21221 -291.30754 -160.7194 -219.80782 -493.39541 -235.21221 0 183600 -235.2171 -235.2171 -42.973858 -18.115806 -10.90121 -99.904557 -235.2171 0 183700 -235.21965 -235.21965 37.005265 24.712824 21.855794 64.447178 -235.21965 0 183800 -235.22082 -235.22082 -35.700063 -42.756722 -45.516052 -18.827415 -235.22082 0 183900 -235.22141 -235.22141 -12.290336 -4.7363399 -2.5835462 -29.551121 -235.22141 0 184000 -235.22174 -235.22174 13.969433 8.9545974 7.7020894 25.251613 -235.22174 0 184100 -235.22195 -235.22195 -16.66053 -20.018352 -21.303045 -8.6601936 -235.22195 0 184200 -235.22209 -235.22209 -7.5989682 -3.2318717 -1.9879992 -17.577034 -235.22209 0 184300 -235.22227 -235.22227 -4.3435758 -8.6062853 -9.9742568 5.5498147 -235.22227 0 184400 -235.22234 -235.22234 4.16512 6.547459 7.3600861 -1.4121852 -235.22234 0 184500 -235.2224 -235.2224 -8.9065596 -7.9227172 -7.7502554 -11.046706 -235.2224 0 184600 -235.22245 -235.22245 -3.5540358 -6.8808693 -7.9544825 4.1732443 -235.22245 0 184700 -235.22249 -235.22249 3.3188779 5.1851691 5.8199892 -1.0485246 -235.22249 0 184800 -235.22253 -235.22253 -7.2521427 -6.4665862 -6.330653 -8.9591888 -235.22253 0 184900 -235.22257 -235.22257 -2.9952762 -5.7625812 -6.6575227 3.4342755 -235.22257 0 185000 -235.2226 -235.2226 2.7961484 4.3538611 4.8819629 -0.84737862 -235.2226 0 185100 -235.22262 -235.22262 -6.1957394 -5.5338804 -5.4206417 -7.6326962 -235.22262 0 185200 -235.22265 -235.22265 -2.5097687 -4.8673682 -5.6297898 2.9678519 -235.22265 0 185300 -235.22267 -235.22267 2.4617505 3.8651266 4.339597 -0.81947223 -235.22267 0 185400 -235.22269 -235.22269 -5.3015574 -4.6706258 -4.5525669 -6.6814794 -235.22269 0 185500 -235.22271 -235.22271 -2.0171089 -4.004169 -4.647046 2.5998883 -235.22271 0 185600 -235.22273 -235.22273 2.330557 3.6022816 4.0335826 -0.64419318 -235.22273 0 185700 -235.22275 -235.22275 -4.7157675 -4.1179161 -4.001253 -6.0281335 -235.22275 0 185800 -235.22276 -235.22276 -1.9447362 -3.7597099 -4.3487426 2.2742438 -235.22276 0 185900 -235.22278 -235.22278 2.3458343 3.4475903 3.8258146 -0.23590209 -235.22278 0 186000 -235.22279 -235.22279 -4.236592 -3.6700672 -3.5559248 -5.4837842 -235.22279 0 186100 -235.2228 -235.2228 -1.8559133 -3.5331329 -4.0785189 2.043912 -235.2228 0 186200 -235.22282 -235.22282 2.3453515 3.3113882 3.6470712 0.07759501 -235.22282 0 186300 -235.22283 -235.22283 -3.8257354 -3.2864838 -3.1746563 -5.0160661 -235.22283 0 186400 -235.22284 -235.22284 -1.760954 -3.3250288 -3.8341919 1.8763586 -235.22284 0 186500 -235.22285 -235.22285 2.3691942 3.2242162 3.5254768 0.35788956 -235.22285 0 186600 -235.22286 -235.22286 -3.398558 -2.8775555 -2.765036 -4.5530826 -235.22286 0 186700 -235.22287 -235.22287 -1.5534252 -3.0218941 -3.4986612 1.8602798 -235.22287 0 186800 -235.22288 -235.22288 2.4415009 3.2029862 3.4760519 0.64546467 -235.22288 0 186900 -235.22289 -235.22289 -3.0554199 -2.5391697 -2.4228452 -4.2042449 -235.22289 0 187000 -235.22289 -235.22289 -1.4478314 -2.8214089 -3.2674569 1.7453717 -235.22289 0 187100 -235.2229 -235.2229 2.5750486 3.2580642 3.5085044 0.95857714 -235.2229 0 187200 -235.22291 -235.22291 -2.8782077 -2.3317665 -2.2034482 -4.0994085 -235.22291 0 187300 -235.22292 -235.22292 -1.4045011 -2.6844922 -3.1010349 1.572024 -235.22292 0 187400 -235.22292 -235.22292 2.7356671 3.3274571 3.5517301 1.327814 -235.22292 0 187500 -235.22293 -235.22293 -2.7568338 -2.1680836 -2.024827 -4.0775909 -235.22293 0 187600 -235.22294 -235.22294 -1.4131006 -2.6000676 -2.9879639 1.3487299 -235.22294 0 187700 -235.22295 -235.22295 2.945725 3.4264024 3.6189531 1.7918196 -235.22295 0 187800 -235.22311 -235.22311 -1.7714701 -9.2740918 -11.627634 15.587316 -235.22311 0 187900 -235.22313 -235.22313 -0.51337437 0.45278735 -0.54796244 -1.444948 -235.22313 0 188000 -235.22314 -235.22314 -0.2709862 0.14405255 -0.61264435 -0.34436681 -235.22314 0 188100 -235.22314 -235.22314 -0.23231536 -0.096117551 -0.30400754 -0.29682099 -235.22314 0 188200 -235.22314 -235.22314 0.022226811 -0.00098510827 0.015192058 0.052473482 -235.22314 0 188300 -235.22314 -235.22314 -0.046169093 -0.022027714 -0.074857894 -0.041621672 -235.22314 0 188400 -235.22314 -235.22314 0.0031786119 0.01236087 0.011492479 -0.014317514 -235.22314 0 188500 -235.22314 -235.22314 0.0038761368 0.00026168257 0.0051500784 0.0062166496 -235.22314 0 188521 -235.22314 -235.22314 0.0009387691 0.0015228641 -0.0023309932 0.0036244364 -235.22314 0 Loop time of 3.27403 on 1 procs for 5000 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.21221423 -235.223141562 -235.223141562 Force two-norm initial, final = 1.22127 9.92246e-06 Force max component initial, final = 1.05918 7.78257e-06 Final line search alpha, max atom move = 1 7.78257e-06 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.264 | 1.264 | 1.264 | 0.0 | 38.61 Neigh | 1.4713 | 1.4713 | 1.4713 | 0.0 | 44.94 Comm | 0.23311 | 0.23311 | 0.23311 | 0.0 | 7.12 Output | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.02 Modify | 0.0049341 | 0.0049341 | 0.0049341 | 0.0 | 0.15 Other | | 0.2999 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 7186 Dangerous builds = 6448 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188521 -235.26509 -235.26509 -272.80912 -117.84935 -192.6344 -507.94362 -235.26509 0 188600 -235.27294 -235.27294 15.465801 23.095721 28.226293 -4.9246108 -235.27294 0 188700 -235.27356 -235.27356 -24.312579 -21.86341 -20.887913 -30.186414 -235.27356 0 188800 -235.27386 -235.27386 -8.628085 -15.268166 -19.645207 9.0291183 -235.27386 0 188900 -235.27405 -235.27405 5.8476745 8.6266239 10.579493 -1.6630933 -235.27405 0 189000 -235.27417 -235.27417 -12.365917 -11.19443 -10.712376 -15.190946 -235.27417 0 189100 -235.27426 -235.27426 -5.3543236 -9.3198674 -11.977521 5.2344172 -235.27426 0 189200 -235.27433 -235.27433 4.2810383 6.0832741 7.3618768 -0.60203599 -235.27433 0 189300 -235.2744 -235.2744 -8.5226587 -7.7401059 -7.4194762 -10.408394 -235.2744 0 189400 -235.27444 -235.27444 -3.9434536 -6.8163278 -8.7525753 3.7385424 -235.27444 0 189500 -235.27448 -235.27448 3.220692 4.5545024 5.5001765 -0.39260281 -235.27448 0 189600 -235.27452 -235.27452 -6.1839365 -5.5581209 -5.2860634 -7.7076253 -235.27452 0 189700 -235.27454 -235.27454 -3.0632429 -5.3369778 -6.8734219 3.020671 -235.27454 0 189800 -235.27457 -235.27457 2.6356476 3.7762752 4.5812679 -0.45060018 -235.27457 0 189900 -235.27459 -235.27459 -5.3958023 -4.8462017 -4.6059584 -6.7352469 -235.27459 0 190000 -235.27475 -235.27475 2.4465612 3.0625931 3.5182973 0.75879319 -235.27475 0 190100 -235.27475 -235.27475 -2.943369 -2.4738398 -2.2314121 -4.124855 -235.27475 0 190200 -235.27476 -235.27476 -1.4245478 -2.5478563 -3.3120977 1.5863107 -235.27476 0 190300 -235.27477 -235.27477 2.6521545 3.1727239 3.5710384 1.2127011 -235.27477 0 190400 -235.27478 -235.27478 -2.7642764 -2.2504899 -1.9748451 -4.0674942 -235.27478 0 190500 -235.27478 -235.27478 -1.4080896 -2.4319197 -3.1298622 1.337513 -235.27478 0 190600 -235.27479 -235.27479 2.9811706 3.3889155 3.7205095 1.8340869 -235.27479 0 190700 -235.27485 -235.27485 -0.30562501 -0.045416889 0.11721159 -0.98866974 -235.27485 0 190800 -235.27496 -235.27496 -1.0235494 -2.406598 -0.48419218 -0.17985812 -235.27496 0 190900 -235.27497 -235.27497 1.0360865 1.5413142 1.0487986 0.51814662 -235.27497 0 191000 -235.27497 -235.27497 0.017613215 -0.10525325 0.04477836 0.11331454 -235.27497 0 191100 -235.27497 -235.27497 0.083910412 -0.042174655 0.14050397 0.15340192 -235.27497 0 191200 -235.27497 -235.27497 0.012828455 0.028256971 -0.0090345822 0.019262976 -235.27497 0 191237 -235.27497 -235.27497 -0.0065688468 -0.0218042 0.0025297487 -0.00043208917 -235.27497 0 Loop time of 1.67081 on 1 procs for 2716 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 = -235.265092121 -235.274971612 -235.274971612 Force two-norm initial, final = 1.20773 5.27731e-05 Force max component initial, final = 1.08966 4.67294e-05 Final line search alpha, max atom move = 1 4.67294e-05 Iterations, force evaluations = 2716 5432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66494 | 0.66494 | 0.66494 | 0.0 | 39.80 Neigh | 0.7355 | 0.7355 | 0.7355 | 0.0 | 44.02 Comm | 0.11478 | 0.11478 | 0.11478 | 0.0 | 6.87 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.02 Modify | 0.0025904 | 0.0025904 | 0.0025904 | 0.0 | 0.16 Other | | 0.1526 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 3700 Dangerous builds = 3311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191237 -235.32888 -235.32888 -179.45239 -53.010417 -112.99257 -372.35417 -235.32888 0 191300 -235.33136 -235.33136 -24.49549 -42.047251 -58.082853 26.643636 -235.33136 0 191400 -235.3324 -235.3324 12.114226 16.655681 21.382483 -1.6954884 -235.3324 0 191500 -235.33271 -235.33271 -16.268233 -14.836467 -13.966941 -20.001291 -235.33271 0 191600 -235.33285 -235.33285 -7.4529391 -11.918627 -16.506536 6.0663461 -235.33285 0 191700 -235.33293 -235.33293 4.3349387 5.83453 7.4865418 -0.31625563 -235.33293 0 191800 -235.33298 -235.33298 -7.9391994 -7.264595 -6.8419528 -9.7110503 -235.33298 0 191900 -235.33302 -235.33302 -3.5993581 -5.9067894 -8.2907841 3.3994992 -235.33302 0 192000 -235.33324 -235.33324 4.3027278 5.0596033 6.0812487 1.7673316 -235.33324 0 192100 -235.33332 -235.33332 -2.7694169 -1.9376462 -3.8703814 -2.5002232 -235.33332 0 192200 -235.33332 -235.33332 0.057913799 0.057116503 0.11857389 -0.0019489971 -235.33332 0 192300 -235.33332 -235.33332 -0.0066110679 0.016174327 -0.066233654 0.030226123 -235.33332 0 192400 -235.33332 -235.33332 0.01270922 0.0056422523 0.0034226922 0.029062717 -235.33332 0 192473 -235.33332 -235.33332 -0.014329014 -0.0074627335 -0.027991764 -0.0075325438 -235.33332 0 Loop time of 0.628101 on 1 procs for 1236 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328877665 -235.333321431 -235.333321431 Force two-norm initial, final = 0.853881 7.43433e-05 Force max component initial, final = 0.798325 5.99987e-05 Final line search alpha, max atom move = 1 5.99987e-05 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2778 | 0.2778 | 0.2778 | 0.0 | 44.23 Neigh | 0.24451 | 0.24451 | 0.24451 | 0.0 | 38.93 Comm | 0.041926 | 0.041926 | 0.041926 | 0.0 | 6.68 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.18 Other | | 0.06259 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1310 Dangerous builds = 1157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192473 -235.38124 -235.38124 -137.72234 -54.932711 -70.296282 -287.93803 -235.38124 0 192500 -235.38215 -235.38215 -26.509189 -43.133592 -60.142342 23.748367 -235.38215 0 192600 -235.38312 -235.38312 11.130005 15.122837 19.772132 -1.504954 -235.38312 0 192700 -235.38338 -235.38338 -14.333548 -13.130364 -12.341837 -17.528442 -235.38338 0 192800 -235.38348 -235.38348 -5.0813702 -8.2856545 -11.940366 4.9819093 -235.38348 0 192900 -235.38354 -235.38354 3.5531253 4.7263408 6.17777 -0.24473498 -235.38354 0 193000 -235.38358 -235.38358 -6.5061825 -5.9788472 -5.6207276 -7.9189729 -235.38358 0 193100 -235.38361 -235.38361 -2.7398508 -4.5048314 -6.5437553 2.8290344 -235.38361 0 193200 -235.38372 -235.38372 -1.9335248 -2.7284086 -1.7955289 -1.2766369 -235.38372 0 193300 -235.38379 -235.38379 0.021765176 1.7360749 -2.895951 1.2251717 -235.38379 0 193400 -235.3838 -235.3838 0.52520675 -0.17879558 0.82730559 0.92711023 -235.3838 0 193500 -235.3838 -235.3838 0.0024181246 0.017851446 0.01152462 -0.022121693 -235.3838 0 193600 -235.3838 -235.3838 0.060497825 0.040382826 0.073141212 0.067969438 -235.3838 0 193700 -235.3838 -235.3838 0.011468308 0.009261233 0.005718009 0.019425682 -235.3838 0 193800 -235.3838 -235.3838 0.026848802 0.020092292 0.02180472 0.038649396 -235.3838 0 193900 -235.3838 -235.3838 -0.01044209 -0.041611592 0.0045885898 0.0056967314 -235.3838 0 194000 -235.3838 -235.3838 5.0988271e-05 0.0008701351 -0.00023178965 -0.00048538063 -235.3838 0 194011 -235.3838 -235.3838 -0.0072950561 -0.0072862138 -0.0089137814 -0.0056851731 -235.3838 0 Loop time of 1.14521 on 1 procs for 1538 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.381235161 -235.383798725 -235.383798725 Force two-norm initial, final = 0.655055 2.75471e-05 Force max component initial, final = 0.617135 1.90984e-05 Final line search alpha, max atom move = 1 1.90984e-05 Iterations, force evaluations = 1538 3076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56304 | 0.56304 | 0.56304 | 0.0 | 49.17 Neigh | 0.3597 | 0.3597 | 0.3597 | 0.0 | 31.41 Comm | 0.094726 | 0.094726 | 0.094726 | 0.0 | 8.27 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0014443 | 0.0014443 | 0.0014443 | 0.0 | 0.13 Other | | 0.126 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1294 Dangerous builds = 1136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194011 -235.42025 -235.42025 -118.99505 -86.324206 -32.057854 -238.60308 -235.42025 0 194100 -235.42162 -235.42162 -30.129783 -27.496597 -26.11669 -36.776062 -235.42162 0 194200 -235.42198 -235.42198 -7.7609731 -13.316532 -18.167251 8.2008642 -235.42198 0 194300 -235.4221 -235.4221 4.3894851 6.172885 7.8279773 -0.83240689 -235.4221 0 194400 -235.42215 -235.42215 -7.530134 -6.9041964 -6.5165126 -9.1696929 -235.42215 0 194500 -235.42219 -235.42219 -2.8606847 -4.9064603 -6.7764872 3.1008934 -235.42219 0 194600 -235.42221 -235.42221 2.3300257 3.2807321 4.1864325 -0.47708751 -235.42221 0 194700 -235.42222 -235.42222 -4.3221328 -3.8792796 -3.5758387 -5.51128 -235.42222 0 194800 -235.42234 -235.42234 -7.7966924 -8.9789538 -11.570649 -2.840474 -235.42234 0 194900 -235.42236 -235.42236 1.0754511 1.8727318 0.027132016 1.3264895 -235.42236 0 195000 -235.42236 -235.42236 0.083491297 0.14159096 0.052654802 0.056228128 -235.42236 0 195100 -235.42236 -235.42236 0.067269794 0.04110609 0.15670364 0.003999658 -235.42236 0 195200 -235.42236 -235.42236 0.0077260574 0.014408619 -0.00445339 0.013222943 -235.42236 0 195300 -235.42236 -235.42236 0.0038531179 0.0038277421 0.0067391618 0.00099244993 -235.42236 0 195400 -235.42236 -235.42236 0.0053160549 0.0038531659 -0.00067537452 0.012770373 -235.42236 0 195500 -235.42236 -235.42236 0.00021054359 0.0011008796 -0.0026420154 0.0021727666 -235.42236 0 195507 -235.42236 -235.42236 -0.00016591038 -0.00032684557 -0.0007988075 0.00062792192 -235.42236 0 Loop time of 1.25899 on 1 procs for 1496 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.420253056 -235.422362898 -235.422362898 Force two-norm initial, final = 0.55642 4.41741e-06 Force max component initial, final = 0.511272 1.71077e-06 Final line search alpha, max atom move = 1 1.71077e-06 Iterations, force evaluations = 1496 2992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4818 | 0.4818 | 0.4818 | 0.0 | 38.27 Neigh | 0.56243 | 0.56243 | 0.56243 | 0.0 | 44.67 Comm | 0.091312 | 0.091312 | 0.091312 | 0.0 | 7.25 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.11 Other | | 0.1219 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1308 Dangerous builds = 1152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195507 -235.44767 -235.44767 -80.235557 -63.94744 6.523064 -183.28229 -235.44767 0 195600 -235.4491 -235.4491 -22.344668 -26.408515 -29.068056 -11.557433 -235.4491 0 195700 -235.44929 -235.44929 -6.8237394 -3.4881908 -1.5399665 -15.443061 -235.44929 0 195800 -235.44936 -235.44936 5.7270649 3.6546637 2.3987037 11.127827 -235.44936 0 195900 -235.44944 -235.44944 2.4349841 0.83849297 -0.177986 6.6444453 -235.44944 0 196000 -235.44954 -235.44954 -2.9353225 -5.4383163 -2.8387888 -0.52886241 -235.44954 0 196100 -235.44955 -235.44955 -0.24846361 -0.13207759 -0.21390728 -0.39940597 -235.44955 0 196200 -235.44955 -235.44955 -0.087470642 -0.053232155 -0.043658436 -0.16552133 -235.44955 0 196300 -235.44955 -235.44955 0.019974227 0.043937018 0.0079824994 0.0080031623 -235.44955 0 196400 -235.44955 -235.44955 0.0087734903 0.027386244 -0.01545091 0.014385137 -235.44955 0 196500 -235.44955 -235.44955 0.03280891 0.024550629 0.053112045 0.020764056 -235.44955 0 196600 -235.44955 -235.44955 -0.00044010836 -0.00010092518 -0.0015183507 0.00029895074 -235.44955 0 196700 -235.44955 -235.44955 -0.00049182787 -0.002409762 -0.0074749811 0.0084092595 -235.44955 0 196800 -235.44955 -235.44955 0.00033655058 0.0015439689 0.001220335 -0.0017546522 -235.44955 0 196900 -235.44955 -235.44955 -0.0003805885 -0.00054401451 -0.0014730773 0.00087532633 -235.44955 0 197000 -235.44955 -235.44955 -9.8893816e-06 -8.3756479e-06 -1.1747553e-05 -9.5449442e-06 -235.44955 0 197100 -235.44955 -235.44955 9.6502102e-08 1.2024085e-07 1.2953952e-07 3.9725943e-08 -235.44955 0 197128 -235.44955 -235.44955 -6.4498936e-09 -7.6685681e-09 -1.0024978e-08 -1.6561353e-09 -235.44955 0 Loop time of 1.09859 on 1 procs for 1621 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.447668412 -235.44954735 -235.44954735 Force two-norm initial, final = 0.424867 4.05507e-11 Force max component initial, final = 0.392649 2.14651e-11 Final line search alpha, max atom move = 1 2.14651e-11 Iterations, force evaluations = 1621 3239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72884 | 0.72884 | 0.72884 | 0.0 | 66.34 Neigh | 0.17805 | 0.17805 | 0.17805 | 0.0 | 16.21 Comm | 0.061656 | 0.061656 | 0.061656 | 0.0 | 5.61 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.02 Modify | 0.0015225 | 0.0015225 | 0.0015225 | 0.0 | 0.14 Other | | 0.1282 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 757 Dangerous builds = 657 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197128 -235.46533 -235.46533 -54.847489 -45.805925 23.291009 -142.02755 -235.46533 0 197200 -235.46701 -235.46701 -8.8768269 -9.2821674 -9.5070567 -7.8412566 -235.46701 0 197300 -235.46708 -235.46708 1.4715567 1.6005659 1.6183072 1.1957971 -235.46708 0 197400 -235.4671 -235.4671 -2.1614614 -2.0533497 -1.9293488 -2.5016856 -235.4671 0 197500 -235.4671 -235.4671 -0.47125864 -0.20715993 -0.57183007 -0.63478593 -235.4671 0 197600 -235.4671 -235.4671 0.027531778 0.017210318 0.037152056 0.02823296 -235.4671 0 197628 -235.4671 -235.4671 0.0065760066 0.0059444172 0.0087667657 0.0050168368 -235.4671 0 Loop time of 0.371267 on 1 procs for 500 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.465325296 -235.46709839 -235.46709839 Force two-norm initial, final = 0.332334 2.81022e-05 Force max component initial, final = 0.304225 1.87686e-05 Final line search alpha, max atom move = 1 1.87686e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17551 | 0.17551 | 0.17551 | 0.0 | 47.27 Neigh | 0.10588 | 0.10588 | 0.10588 | 0.0 | 28.52 Comm | 0.022959 | 0.022959 | 0.022959 | 0.0 | 6.18 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.10 Other | | 0.06645 | | | 17.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 242 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197628 -235.47501 -235.47501 -29.030095 -31.280802 29.523439 -85.332924 -235.47501 0 197700 -235.47561 -235.47561 15.221864 12.395257 11.980783 21.289553 -235.47561 0 197800 -235.47576 -235.47576 -10.820105 -13.589878 -14.005629 -4.8648069 -235.47576 0 197900 -235.47581 -235.47581 -4.2398103 -1.9484779 -1.6077396 -9.1632135 -235.47581 0 198000 -235.47589 -235.47589 -7.2015287 -7.8215136 -7.939278 -5.8437947 -235.47589 0 198100 -235.47591 -235.47591 -5.123361 -5.1076878 -1.6159367 -8.6464585 -235.47591 0 198200 -235.47591 -235.47591 -1.3167209 -1.3406288 -0.80161661 -1.8079171 -235.47591 0 198300 -235.47591 -235.47591 -0.020104314 -0.015585779 -0.025820235 -0.018906926 -235.47591 0 198400 -235.47591 -235.47591 -0.00022169756 0.0028719652 0.0070141126 -0.01055117 -235.47591 0 198500 -235.47591 -235.47591 -0.0015987875 0.00077334661 -6.9618933e-05 -0.0055000902 -235.47591 0 198600 -235.47591 -235.47591 -0.0001188269 -0.00036611358 -0.00016298576 0.00017261862 -235.47591 0 198684 -235.47591 -235.47591 -1.5597438e-05 -1.8375645e-05 -1.2477774e-05 -1.5938894e-05 -235.47591 0 Loop time of 0.987871 on 1 procs for 1056 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475013665 -235.475911399 -235.475911399 Force two-norm initial, final = 0.210887 8.42358e-08 Force max component initial, final = 0.182762 3.93545e-08 Final line search alpha, max atom move = 1 3.93545e-08 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52233 | 0.52233 | 0.52233 | 0.0 | 52.87 Neigh | 0.25287 | 0.25287 | 0.25287 | 0.0 | 25.60 Comm | 0.074327 | 0.074327 | 0.074327 | 0.0 | 7.52 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.11 Other | | 0.1371 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 706 Dangerous builds = 673 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198684 -235.47605 -235.47605 9.6340478 -14.845786 34.181754 9.5661751 -235.47605 0 198700 -235.47607 -235.47607 -0.26634131 -0.27778517 -0.15910487 -0.36213388 -235.47607 0 198800 -235.47607 -235.47607 -0.090990207 -0.0094363778 -0.025202972 -0.23833127 -235.47607 0 198900 -235.47607 -235.47607 0.045503266 0.04491666 0.059731044 0.031862093 -235.47607 0 198952 -235.47607 -235.47607 -0.0069927225 -0.0062705965 0.0039129903 -0.018620561 -235.47607 0 Loop time of 0.17362 on 1 procs for 268 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.476054587 -235.476067567 -235.476067567 Force two-norm initial, final = 0.0824123 4.43152e-05 Force max component initial, final = 0.0732022 3.98777e-05 Final line search alpha, max atom move = 1 3.98777e-05 Iterations, force evaluations = 268 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14062 | 0.14062 | 0.14062 | 0.0 | 80.99 Neigh | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 0.80 Comm | 0.0042136 | 0.0042136 | 0.0042136 | 0.0 | 2.43 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.14 Other | | 0.0271 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198952 -235.47081 -235.47081 23.50686 -1.8146533 7.2515286 65.083704 -235.47081 0 199000 -235.47106 -235.47106 -5.2877241 -12.530565 -11.698386 8.3657781 -235.47106 0 199100 -235.47117 -235.47117 3.1755869 6.0745132 5.7311041 -2.2788567 -235.47117 0 199200 -235.47121 -235.47121 -5.7305474 -5.0760623 -5.1504321 -6.9651477 -235.47121 0 199300 -235.47122 -235.47122 -1.7564739 -3.6683735 -3.4576214 1.8565733 -235.47122 0 199400 -235.47127 -235.47127 -1.3666514 -1.781604 -0.59639461 -1.7219556 -235.47127 0 199500 -235.47127 -235.47127 0.21087936 1.3143527 -0.66795292 -0.013761668 -235.47127 0 199600 -235.47127 -235.47127 0.0325463 0.036393535 0.019355291 0.041890074 -235.47127 0 199700 -235.47127 -235.47127 0.016193238 0.028980118 0.036347337 -0.01674774 -235.47127 0 199773 -235.47127 -235.47127 -0.008806809 -0.020598649 -0.014838533 0.009016755 -235.47127 0 Loop time of 0.690266 on 1 procs for 821 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.470809339 -235.471272389 -235.471272389 Force two-norm initial, final = 0.145549 5.8576e-05 Force max component initial, final = 0.139384 4.41226e-05 Final line search alpha, max atom move = 1 4.41226e-05 Iterations, force evaluations = 821 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26032 | 0.26032 | 0.26032 | 0.0 | 37.71 Neigh | 0.29308 | 0.29308 | 0.29308 | 0.0 | 42.46 Comm | 0.044313 | 0.044313 | 0.044313 | 0.0 | 6.42 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.11 Other | | 0.09164 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 708 Dangerous builds = 639 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199773 -235.46489 -235.46489 46.848841 3.1478648 36.231446 101.16721 -235.46489 0 199800 -235.46546 -235.46546 14.29288 19.491671 11.514623 11.872348 -235.46546 0 199900 -235.46556 -235.46556 -8.9257062 -7.986134 -8.1591909 -10.631794 -235.46556 0 200000 -235.4656 -235.4656 -2.3969329 -5.4644792 -4.9210792 3.1947595 -235.4656 0 200100 -235.46562 -235.46562 2.1998985 3.6471479 3.3846617 -0.43211424 -235.46562 0 200200 -235.46563 -235.46563 -3.4051629 -2.8050256 -2.9090704 -4.5013928 -235.46563 0 200300 -235.46564 -235.46564 -1.2604657 -2.8191387 -2.5475643 1.585306 -235.46564 0 200400 -235.46565 -235.46565 4.3712836 4.9639619 4.8548169 3.2950719 -235.46565 0 200500 -235.46569 -235.46569 0.73059244 0.12005819 2.9704923 -0.89877322 -235.46569 0 200600 -235.4657 -235.4657 0.24683802 0.028031163 0.0003476178 0.71213528 -235.4657 0 200700 -235.4657 -235.4657 0.00099446704 0.0076570147 -0.00034562469 -0.0043279889 -235.4657 0 200799 -235.4657 -235.4657 -0.00021647207 -0.0011723414 0.00058666999 -6.3744809e-05 -235.4657 0 Loop time of 0.838739 on 1 procs for 1026 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.464888785 -235.465697348 -235.465697348 Force two-norm initial, final = 0.236049 3.8699e-06 Force max component initial, final = 0.216676 2.51168e-06 Final line search alpha, max atom move = 1 2.51168e-06 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38576 | 0.38576 | 0.38576 | 0.0 | 45.99 Neigh | 0.29987 | 0.29987 | 0.29987 | 0.0 | 35.75 Comm | 0.044653 | 0.044653 | 0.044653 | 0.0 | 5.32 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.013172 | 0.013172 | 0.013172 | 0.0 | 1.57 Other | | 0.09511 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1072 Dangerous builds = 948 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200799 -235.45593 -235.45593 2.3625592 -44.74292 10.12615 41.704448 -235.45593 0 200800 -235.45596 -235.45596 -16.976775 -19.977491 -12.434793 -18.518041 -235.45596 0 200900 -235.45613 -235.45613 -1.816447 -3.9925751 -3.4491114 1.9923456 -235.45613 0 201000 -235.45614 -235.45614 3.3956012 3.6290106 3.5577836 3.0000094 -235.45614 0 201100 -235.45615 -235.45615 -0.36645165 -0.39673119 -0.33744658 -0.36517717 -235.45615 0 201200 -235.45615 -235.45615 -0.050716662 0.00067149864 -0.10701704 -0.045804442 -235.45615 0 201300 -235.45615 -235.45615 -0.011773185 -0.011124592 0.00767682 -0.031871784 -235.45615 0 201400 -235.45615 -235.45615 -0.03504495 -0.017302243 -0.068269857 -0.01956275 -235.45615 0 201469 -235.45615 -235.45615 0.003915052 9.7299491e-05 8.2024604e-05 0.011565832 -235.45615 0 Loop time of 0.615307 on 1 procs for 670 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.455926291 -235.456154727 -235.456154727 Force two-norm initial, final = 0.136271 2.95314e-05 Force max component initial, final = 0.0958393 2.47688e-05 Final line search alpha, max atom move = 1 2.47688e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31399 | 0.31399 | 0.31399 | 0.0 | 51.03 Neigh | 0.17305 | 0.17305 | 0.17305 | 0.0 | 28.12 Comm | 0.035275 | 0.035275 | 0.035275 | 0.0 | 5.73 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.013462 | 0.013462 | 0.013462 | 0.0 | 2.19 Other | | 0.07942 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 390 Dangerous builds = 341 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201469 -235.43945 -235.43945 -45.442181 -102.00227 -11.653586 -22.670687 -235.43945 0 201500 -235.43951 -235.43951 -1.6982375 -4.241138 -3.2777233 2.4241488 -235.43951 0 201600 -235.43951 -235.43951 4.8496867 6.7089189 5.9876494 1.8524918 -235.43951 0 201700 -235.43952 -235.43952 0.50982624 0.79004642 0.56127037 0.17816192 -235.43952 0 201800 -235.43952 -235.43952 -0.00077377034 0.0078040077 0.0033467298 -0.013472048 -235.43952 0 201900 -235.43952 -235.43952 -0.0089169882 0.01196336 -0.038643994 -7.033075e-05 -235.43952 0 201958 -235.43952 -235.43952 -0.00085144123 -0.00076316211 -0.0010527648 -0.0007383968 -235.43952 0 Loop time of 0.243935 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.439454713 -235.439521285 -235.439521285 Force two-norm initial, final = 0.225383 4.87352e-06 Force max component initial, final = 0.218488 2.25421e-06 Final line search alpha, max atom move = 1 2.25421e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14045 | 0.14045 | 0.14045 | 0.0 | 57.58 Neigh | 0.053357 | 0.053357 | 0.053357 | 0.0 | 21.87 Comm | 0.013804 | 0.013804 | 0.013804 | 0.0 | 5.66 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.04 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.22 Other | | 0.03569 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 224 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201958 -235.41417 -235.41417 -70.722884 -135.95796 -27.112872 -49.09782 -235.41417 0 202000 -235.41424 -235.41424 -1.7784632 -4.5019657 -3.140014 2.30659 -235.41424 0 202100 -235.41425 -235.41425 2.2986731 3.4190304 2.8378806 0.63910827 -235.41425 0 202200 -235.41426 -235.41426 -2.1749905 -1.1402314 -1.6322047 -3.7525355 -235.41426 0 202300 -235.41428 -235.41428 0.029140705 0.086382981 -0.023807494 0.024846627 -235.41428 0 202400 -235.41428 -235.41428 0.10487338 0.019859945 0.19447555 0.10028464 -235.41428 0 202500 -235.41428 -235.41428 -0.032394019 -0.032203329 -0.042288994 -0.022689734 -235.41428 0 202505 -235.41428 -235.41428 0.017526599 0.013212791 0.018682473 0.020684534 -235.41428 0 Loop time of 0.487229 on 1 procs for 547 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.414166555 -235.414277404 -235.414277404 Force two-norm initial, final = 0.315115 6.95605e-05 Force max component initial, final = 0.291192 4.42902e-05 Final line search alpha, max atom move = 1 4.42902e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2382 | 0.2382 | 0.2382 | 0.0 | 48.89 Neigh | 0.15611 | 0.15611 | 0.15611 | 0.0 | 32.04 Comm | 0.03539 | 0.03539 | 0.03539 | 0.0 | 7.26 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.11 Other | | 0.0569 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 467 Dangerous builds = 414 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202505 -235.38184 -235.38184 -60.933583 -124.22161 -32.875881 -25.703261 -235.38184 0 202600 -235.38194 -235.38194 -5.9663353 -8.00436 -6.7438006 -3.1508453 -235.38194 0 202700 -235.38195 -235.38195 -0.82688943 0.82588722 -0.14619121 -3.1603643 -235.38195 0 202800 -235.38196 -235.38196 -0.40894829 -0.77232696 -0.23511761 -0.2194003 -235.38196 0 202900 -235.38196 -235.38196 0.013811731 -0.00036904648 0.011220043 0.030584197 -235.38196 0 203000 -235.38196 -235.38196 0.035808099 0.075248921 0.0061880596 0.025987316 -235.38196 0 203100 -235.38196 -235.38196 0.0036639524 0.0018375489 -0.0032545777 0.012408886 -235.38196 0 203200 -235.38196 -235.38196 0.0002005718 0.00025626587 9.8043328e-05 0.0002474062 -235.38196 0 203229 -235.38196 -235.38196 -1.3257648e-05 -0.00015929887 0.00026570635 -0.00014618042 -235.38196 0 Loop time of 0.728827 on 1 procs for 724 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.381840342 -235.381959206 -235.381959206 Force two-norm initial, final = 0.281218 7.98963e-07 Force max component initial, final = 0.266015 5.6881e-07 Final line search alpha, max atom move = 1 5.6881e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37677 | 0.37677 | 0.37677 | 0.0 | 51.70 Neigh | 0.18982 | 0.18982 | 0.18982 | 0.0 | 26.04 Comm | 0.037495 | 0.037495 | 0.037495 | 0.0 | 5.14 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.11 Other | | 0.1238 | | | 16.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 394 Dangerous builds = 344 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203229 -235.34843 -235.34843 -17.796023 -59.063104 -34.770298 40.445332 -235.34843 0 203300 -235.34893 -235.34893 -0.46591244 -0.88368094 -0.39185092 -0.12220546 -235.34893 0 203400 -235.34894 -235.34894 -0.11488979 -0.19200957 -0.24821853 0.095558729 -235.34894 0 203500 -235.34894 -235.34894 -0.025475685 -0.022163885 -0.040369102 -0.013894068 -235.34894 0 203600 -235.34894 -235.34894 -0.00026961763 -5.2417473e-07 -0.00060303972 -0.00020528901 -235.34894 0 203650 -235.34894 -235.34894 0.012298893 0.013522482 0.013402716 0.009971482 -235.34894 0 Loop time of 0.296169 on 1 procs for 421 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.348432652 -235.348938566 -235.348938566 Force two-norm initial, final = 0.17704 4.60358e-05 Force max component initial, final = 0.126465 2.89572e-05 Final line search alpha, max atom move = 1 2.89572e-05 Iterations, force evaluations = 421 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19535 | 0.19535 | 0.19535 | 0.0 | 65.96 Neigh | 0.039503 | 0.039503 | 0.039503 | 0.0 | 13.34 Comm | 0.0079367 | 0.0079367 | 0.0079367 | 0.0 | 2.68 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.13 Other | | 0.05293 | | | 17.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 84 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203650 -235.32538 -235.32538 69.004855 73.000036 -9.3061426 143.32067 -235.32538 0 203700 -235.32651 -235.32651 -36.0056 -30.828933 -34.050649 -43.137217 -235.32651 0 203800 -235.32709 -235.32709 -12.297301 -27.478536 -19.090371 9.6770047 -235.32709 0 203900 -235.32731 -235.32731 7.1258131 11.726823 9.111338 0.53927797 -235.32731 0 204000 -235.32743 -235.32743 -10.845425 -9.3759317 -10.224329 -12.936016 -235.32743 0 204100 -235.3275 -235.3275 -8.9850473 -11.910329 -10.372184 -4.6726289 -235.3275 0 204200 -235.32754 -235.32754 -2.909093 -0.059219592 -1.5999486 -7.0681109 -235.32754 0 204300 -235.32757 -235.32757 3.4086886 0.4116159 1.9861541 7.8282958 -235.32757 0 204400 -235.32771 -235.32771 -24.147581 -18.9903 -21.872017 -31.580426 -235.32771 0 204500 -235.32776 -235.32776 -0.0051557898 -1.1480583 -0.030447656 1.1630386 -235.32776 0 204600 -235.32777 -235.32777 -0.6022629 -0.50111181 -0.74389176 -0.56178511 -235.32777 0 204700 -235.32777 -235.32777 -0.11384732 -0.14855496 0.03769629 -0.23068327 -235.32777 0 204800 -235.32777 -235.32777 0.13081614 0.22287782 0.097421537 0.072149071 -235.32777 0 204900 -235.32777 -235.32777 0.032662463 0.016509447 0.033775218 0.047702723 -235.32777 0 205000 -235.32777 -235.32777 0.046750389 0.075186779 0.048792727 0.01627166 -235.32777 0 205100 -235.32777 -235.32777 -0.011133991 0.060985223 0.033035416 -0.12742261 -235.32777 0 205200 -235.32777 -235.32777 -0.0076225066 -0.0083523519 -0.0041435895 -0.010371578 -235.32777 0 205300 -235.32777 -235.32777 -0.019300388 -0.013588654 -0.049973651 0.0056611405 -235.32777 0 205400 -235.32777 -235.32777 -0.016565065 0.0067811444 -0.034839183 -0.021637157 -235.32777 0 205500 -235.32777 -235.32777 0.0069701684 0.0058127635 0.0049401845 0.010157557 -235.32777 0 205600 -235.32777 -235.32777 0.0011811568 0.0027142497 0.00028116043 0.00054806015 -235.32777 0 205700 -235.32777 -235.32777 0.0034274036 0.005791541 0.0029734493 0.0015172203 -235.32777 0 205800 -235.32777 -235.32777 -0.0041737383 -0.0059020928 -0.0052550562 -0.0013640658 -235.32777 0 205900 -235.32777 -235.32777 1.9982971e-05 -2.2384453e-05 -5.7587049e-06 8.8092071e-05 -235.32777 0 205921 -235.32777 -235.32777 -1.323957e-05 3.727163e-05 1.3545845e-05 -9.0536185e-05 -235.32777 0 Loop time of 1.69843 on 1 procs for 2271 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.325377125 -235.327773303 -235.327773303 Force two-norm initial, final = 0.355709 2.32212e-07 Force max component initial, final = 0.306875 1.93819e-07 Final line search alpha, max atom move = 1 1.93819e-07 Iterations, force evaluations = 2271 4541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84038 | 0.84038 | 0.84038 | 0.0 | 49.48 Neigh | 0.50443 | 0.50443 | 0.50443 | 0.0 | 29.70 Comm | 0.14505 | 0.14505 | 0.14505 | 0.0 | 8.54 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.03 Modify | 0.0022757 | 0.0022757 | 0.0022757 | 0.0 | 0.13 Other | | 0.2059 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1348 Dangerous builds = 1184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205921 -235.323 -235.323 63.005835 88.704948 -7.0176212 107.33018 -235.323 0 206000 -235.32374 -235.32374 -15.315641 -13.578108 -14.174876 -18.19394 -235.32374 0 206100 -235.32384 -235.32384 -5.0170569 -10.710735 -8.8540201 4.5135842 -235.32384 0 206200 -235.32389 -235.32389 2.9957344 5.0992285 4.4040414 -0.51606665 -235.32389 0 206300 -235.32391 -235.32391 -5.3893244 -4.6715069 -4.892773 -6.6036932 -235.32391 0 206400 -235.32393 -235.32393 -1.9278724 -4.3218111 -3.5653287 2.1035225 -235.32393 0 206500 -235.32394 -235.32394 2.2767022 3.4648935 3.0838204 0.28139257 -235.32394 0 206600 -235.32395 -235.32395 -2.8829645 -2.238889 -2.4355142 -3.9744903 -235.32395 0 206700 -235.32396 -235.32396 -0.30051817 -1.8987945 -1.4001499 2.3973898 -235.32396 0 206800 -235.32402 -235.32402 -0.093850971 2.7315066 1.7884035 -4.801463 -235.32402 0 206900 -235.32402 -235.32402 -0.10490135 -0.25455759 0.16407758 -0.22422405 -235.32402 0 207000 -235.32402 -235.32402 -0.0440045 -0.046811282 -0.039697483 -0.045504736 -235.32402 0 207100 -235.32402 -235.32402 0.011035987 0.010706451 0.016158598 0.0062429132 -235.32402 0 207200 -235.32402 -235.32402 0.0042519635 -0.0014782354 0.01132812 0.0029060061 -235.32402 0 207300 -235.32402 -235.32402 0.0027345112 0.0044135748 0.0019380049 0.0018519539 -235.32402 0 207400 -235.32402 -235.32402 0.0029867389 0.0058197089 0.0022215096 0.00091899809 -235.32402 0 207493 -235.32402 -235.32402 -0.0021641418 -0.0026660235 -0.0034449188 -0.00038148317 -235.32402 0 Loop time of 0.818998 on 1 procs for 1572 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 = -235.323004653 -235.3240228 -235.3240228 Force two-norm initial, final = 0.304297 9.70551e-06 Force max component initial, final = 0.229879 7.38339e-06 Final line search alpha, max atom move = 1 7.38339e-06 Iterations, force evaluations = 1572 3143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39309 | 0.39309 | 0.39309 | 0.0 | 48.00 Neigh | 0.28372 | 0.28372 | 0.28372 | 0.0 | 34.64 Comm | 0.051614 | 0.051614 | 0.051614 | 0.0 | 6.30 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.03 Modify | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 0.19 Other | | 0.08877 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1343 Dangerous builds = 1191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207493 -235.32679 -235.32679 -40.102138 -56.383369 8.0415453 -71.964591 -235.32679 0 207500 -235.32688 -235.32688 4.9436067 -14.553962 -17.543866 46.928648 -235.32688 0 207600 -235.32745 -235.32745 0.075395789 3.6416038 2.1051247 -5.5205412 -235.32745 0 207700 -235.32746 -235.32746 0.55063804 0.78240375 -0.233862 1.1033724 -235.32746 0 207800 -235.32746 -235.32746 0.015605941 0.021995979 0.004757226 0.020064617 -235.32746 0 207900 -235.32746 -235.32746 0.008727572 0.023051043 0.0068358402 -0.0037041667 -235.32746 0 208000 -235.32746 -235.32746 0.010520827 0.0071590132 0.01160529 0.012798178 -235.32746 0 208096 -235.32746 -235.32746 0.0057388454 0.010768606 0.0016773112 0.0047706186 -235.32746 0 Loop time of 0.343571 on 1 procs for 603 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.326790916 -235.327462042 -235.327462042 Force two-norm initial, final = 0.200703 2.86092e-05 Force max component initial, final = 0.154163 2.30737e-05 Final line search alpha, max atom move = 1 2.30737e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25521 | 0.25521 | 0.25521 | 0.0 | 74.28 Neigh | 0.025989 | 0.025989 | 0.025989 | 0.0 | 7.56 Comm | 0.024749 | 0.024749 | 0.024749 | 0.0 | 7.20 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.19 Other | | 0.03688 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208096 -235.34531 -235.34531 -76.652144 -91.115969 15.236622 -154.07708 -235.34531 0 208100 -235.34548 -235.34548 14.593901 8.3833876 -9.3491976 44.747514 -235.34548 0 208200 -235.34693 -235.34693 -36.677967 -49.277761 -41.538716 -19.217423 -235.34693 0 208300 -235.34743 -235.34743 -9.4150328 -0.12123655 -5.4490033 -22.674858 -235.34743 0 208400 -235.34764 -235.34764 8.5810774 1.1887963 5.6036944 18.950741 -235.34764 0 208500 -235.34775 -235.34775 -11.31481 -15.285813 -12.772859 -5.8857586 -235.34775 0 208600 -235.34781 -235.34781 -3.5708827 0.065684838 -2.093502 -8.6848308 -235.34781 0 208700 -235.34785 -235.34785 4.0658644 0.48752442 2.647715 9.0623537 -235.34785 0 208800 -235.34788 -235.34788 -13.043978 -19.088564 -15.298398 -4.7449708 -235.34788 0 208900 -235.34808 -235.34808 1.7440363 3.5656398 0.9220623 0.74440671 -235.34808 0 209000 -235.34808 -235.34808 0.58977293 0.54080982 0.88751658 0.34099241 -235.34808 0 209100 -235.34808 -235.34808 -0.036007034 -0.010084652 -0.061115405 -0.036821044 -235.34808 0 209200 -235.34808 -235.34808 -0.0063078257 -0.0064318828 0.0061499491 -0.018641543 -235.34808 0 209300 -235.34808 -235.34808 -0.0045673747 -0.0075169479 -0.007401701 0.0012165246 -235.34808 0 209400 -235.34808 -235.34808 -0.0083873245 -0.002032909 -0.011202156 -0.011926908 -235.34808 0 209500 -235.34808 -235.34808 -0.0038443856 -0.0057799658 -0.0024774605 -0.0032757307 -235.34808 0 209600 -235.34808 -235.34808 -0.00019266775 -0.00019482566 -0.00017700851 -0.00020616907 -235.34808 0 209614 -235.34808 -235.34808 5.7366331e-07 -7.3535896e-06 8.1996512e-07 8.2546144e-06 -235.34808 0 Loop time of 1.25786 on 1 procs for 1518 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.345308491 -235.348083007 -235.348083007 Force two-norm initial, final = 0.39535 4.88286e-08 Force max component initial, final = 0.330005 1.7683e-08 Final line search alpha, max atom move = 0.5 8.8415e-09 Iterations, force evaluations = 1518 3036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63176 | 0.63176 | 0.63176 | 0.0 | 50.22 Neigh | 0.44745 | 0.44745 | 0.44745 | 0.0 | 35.57 Comm | 0.051786 | 0.051786 | 0.051786 | 0.0 | 4.12 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.0083296 | 0.0083296 | 0.0083296 | 0.0 | 0.66 Other | | 0.1183 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1260 Dangerous builds = 1120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209614 -235.38035 -235.38035 7.0113916 41.627603 33.368917 -53.962345 -235.38035 0 209700 -235.3808 -235.3808 -8.6159784 -19.946612 -13.267123 7.3658002 -235.3808 0 209800 -235.38091 -235.38091 3.8421852 6.6059105 4.9709864 -0.050341397 -235.38091 0 209900 -235.38093 -235.38093 -4.227798 -3.4764919 -3.8616177 -5.3452845 -235.38093 0 210000 -235.38094 -235.38094 -1.1979153 -3.4022358 -2.0923633 1.9008532 -235.38094 0 210100 -235.38096 -235.38096 -1.1666837 -2.6212649 0.31202218 -1.1908083 -235.38096 0 210200 -235.38096 -235.38096 -0.4672867 -0.30726153 -0.52575048 -0.5688481 -235.38096 0 210300 -235.38096 -235.38096 -0.0080235788 0.0070398823 -0.018966652 -0.012143967 -235.38096 0 210400 -235.38096 -235.38096 0.0053579134 -0.0092961158 0.018290932 0.0070789238 -235.38096 0 210500 -235.38096 -235.38096 0.017318083 0.020999185 0.013814541 0.017140524 -235.38096 0 210600 -235.38096 -235.38096 0.0097164895 0.009760562 0.014227602 0.005161305 -235.38096 0 210700 -235.38096 -235.38096 0.0032031116 0.015512751 0.0024138986 -0.0083173148 -235.38096 0 210800 -235.38096 -235.38096 0.00058649356 0.0006042447 0.00087888996 0.000276346 -235.38096 0 210900 -235.38096 -235.38096 0.00021923409 0.00024231132 0.0002025958 0.00021279514 -235.38096 0 210904 -235.38096 -235.38096 0.0001796549 0.00021391582 0.00015743556 0.00016761331 -235.38096 0 Loop time of 0.736566 on 1 procs for 1290 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.380352885 -235.380962136 -235.380962136 Force two-norm initial, final = 0.171329 6.7363e-07 Force max component initial, final = 0.115543 4.5799e-07 Final line search alpha, max atom move = 1 4.5799e-07 Iterations, force evaluations = 1290 2579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42169 | 0.42169 | 0.42169 | 0.0 | 57.25 Neigh | 0.16011 | 0.16011 | 0.16011 | 0.0 | 21.74 Comm | 0.051555 | 0.051555 | 0.051555 | 0.0 | 7.00 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.03 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.17 Other | | 0.1017 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 710 Dangerous builds = 630 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210904 -235.41332 -235.41332 59.68561 121.5737 33.24498 24.238154 -235.41332 0 211000 -235.41342 -235.41342 2.3403399 4.2748932 3.299232 -0.55310536 -235.41342 0 211100 -235.41343 -235.41343 -2.3595171 -1.6108866 -1.9555551 -3.5121095 -235.41343 0 211200 -235.41344 -235.41344 -1.0194541 -0.47460693 -1.8770145 -0.70674091 -235.41344 0 211300 -235.41344 -235.41344 -0.037980435 -0.06854092 -0.0088062577 -0.036594128 -235.41344 0 211400 -235.41344 -235.41344 -0.24961472 -0.33773582 -0.25221794 -0.1588904 -235.41344 0 211500 -235.41344 -235.41344 -0.026586891 -0.028490916 -0.043030015 -0.0082397422 -235.41344 0 211600 -235.41344 -235.41344 -0.025860687 -0.061407428 -0.0087462277 -0.0074284042 -235.41344 0 211700 -235.41344 -235.41344 0.009148586 -0.008951376 0.010956886 0.025440248 -235.41344 0 211749 -235.41344 -235.41344 -0.00029258277 -0.0011420528 0.00026406317 2.4133563e-07 -235.41344 0 Loop time of 0.443382 on 1 procs for 845 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.413316608 -235.413435846 -235.413435846 Force two-norm initial, final = 0.275453 3.39629e-06 Force max component initial, final = 0.260311 2.44444e-06 Final line search alpha, max atom move = 1 2.44444e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27271 | 0.27271 | 0.27271 | 0.0 | 61.51 Neigh | 0.082778 | 0.082778 | 0.082778 | 0.0 | 18.67 Comm | 0.021768 | 0.021768 | 0.021768 | 0.0 | 4.91 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.04 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.21 Other | | 0.06503 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 376 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211749 -235.43882 -235.43882 70.989761 136.50805 27.38032 49.080916 -235.43882 0 211800 -235.43893 -235.43893 -0.00030231895 0.082260845 0.16394662 -0.24711442 -235.43893 0 211900 -235.43893 -235.43893 -0.54375656 -1.343375 -0.84395792 0.55606324 -235.43893 0 212000 -235.43893 -235.43893 0.03746281 0.053163378 0.095217814 -0.035992763 -235.43893 0 212100 -235.43893 -235.43893 0.048382126 0.063512492 0.058641047 0.02299284 -235.43893 0 212200 -235.43893 -235.43893 0.011588356 -0.0061757653 0.0066502383 0.034290596 -235.43893 0 212298 -235.43893 -235.43893 0.00014391046 0.0004280733 0.00018971449 -0.0001860564 -235.43893 0 Loop time of 0.270259 on 1 procs for 549 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.438822029 -235.438932865 -235.438932865 Force two-norm initial, final = 0.316248 1.39475e-06 Force max component initial, final = 0.292325 9.16309e-07 Final line search alpha, max atom move = 1 9.16309e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19178 | 0.19178 | 0.19178 | 0.0 | 70.96 Neigh | 0.0054786 | 0.0054786 | 0.0054786 | 0.0 | 2.03 Comm | 0.040933 | 0.040933 | 0.040933 | 0.0 | 15.15 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.20 Other | | 0.03143 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212298 -235.45574 -235.45574 46.177055 102.7185 11.756205 24.056455 -235.45574 0 212300 -235.45578 -235.45578 -4.7645712 -4.0584179 -9.113866 -1.1214297 -235.45578 0 212400 -235.4558 -235.4558 0.2098417 0.2430285 0.147529 0.2389676 -235.4558 0 212500 -235.4558 -235.4558 0.062818232 0.042099413 0.075731267 0.070624016 -235.4558 0 212600 -235.4558 -235.4558 -0.021773168 -0.0025270724 -0.060856255 -0.0019361776 -235.4558 0 212700 -235.4558 -235.4558 0.014250998 0.016350478 0.012305665 0.014096852 -235.4558 0 212705 -235.4558 -235.4558 -0.001579735 -0.0015309227 -0.0036559742 0.00044769188 -235.4558 0 Loop time of 0.141383 on 1 procs for 407 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.455737668 -235.455804062 -235.455804062 Force two-norm initial, final = 0.227504 8.83233e-06 Force max component initial, final = 0.219999 7.83308e-06 Final line search alpha, max atom move = 1 7.83308e-06 Iterations, force evaluations = 407 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10355 | 0.10355 | 0.10355 | 0.0 | 73.24 Neigh | 0.0069215 | 0.0069215 | 0.0069215 | 0.0 | 4.90 Comm | 0.0071051 | 0.0071051 | 0.0071051 | 0.0 | 5.03 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.07 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.29 Other | | 0.0233 | | | 16.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212705 -235.46532 -235.46532 3.0477023 48.168534 -8.1702997 -30.855127 -235.46532 0 212800 -235.46545 -235.46545 -5.3102914 -1.8050271 -2.3350853 -11.790762 -235.46545 0 212900 -235.46548 -235.46548 3.5371719 2.0383693 2.28015 6.2929965 -235.46548 0 213000 -235.46549 -235.46549 -2.4474447 -3.2422562 -3.107012 -0.99306601 -235.46549 0 213100 -235.4655 -235.4655 -0.11743486 -0.061972055 -0.16742201 -0.12291051 -235.4655 0 213200 -235.4655 -235.4655 0.018308031 0.01182061 0.018342759 0.024760725 -235.4655 0 213300 -235.4655 -235.4655 0.048417978 -0.013095269 0.099887753 0.058461452 -235.4655 0 213400 -235.4655 -235.4655 0.036542994 -0.013684726 0.070228034 0.053085673 -235.4655 0 213500 -235.4655 -235.4655 -0.0003345876 0.0018310816 -0.003525508 0.00069066368 -235.4655 0 213600 -235.4655 -235.4655 -0.00074578425 -0.0013349911 0.0013048328 -0.0022071945 -235.4655 0 213692 -235.4655 -235.4655 -0.00022544621 0.00037545067 -0.00054332324 -0.00050846606 -235.4655 0 Loop time of 0.521445 on 1 procs for 987 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.46531949 -235.465504657 -235.465504657 Force two-norm initial, final = 0.126313 2.60486e-06 Force max component initial, final = 0.103176 1.16393e-06 Final line search alpha, max atom move = 1 1.16393e-06 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27546 | 0.27546 | 0.27546 | 0.0 | 52.83 Neigh | 0.14912 | 0.14912 | 0.14912 | 0.0 | 28.60 Comm | 0.031247 | 0.031247 | 0.031247 | 0.0 | 5.99 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.22 Other | | 0.06431 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 626 Dangerous builds = 587 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213692 -235.47045 -235.47045 -42.757373 -4.2175093 -34.422568 -89.63204 -235.47045 0 213700 -235.47052 -235.47052 -29.156346 -34.065107 -32.931365 -20.472564 -235.47052 0 213800 -235.47087 -235.47087 -10.650738 -4.4995261 -5.0881477 -22.364541 -235.47087 0 213900 -235.47101 -235.47101 8.7222651 6.8270851 7.0287213 12.310989 -235.47101 0 214000 -235.47106 -235.47106 -7.0102658 -8.9912558 -8.769148 -3.2703936 -235.47106 0 214100 -235.47112 -235.47112 -4.8575531 -5.0717129 -5.0437469 -4.4571995 -235.47112 0 214200 -235.47116 -235.47116 0.084038071 0.039158161 0.040882434 0.17207362 -235.47116 0 214300 -235.47116 -235.47116 -0.12143672 -0.14805744 -0.021478453 -0.19477426 -235.47116 0 214370 -235.47116 -235.47116 -0.022012917 -0.014787016 -0.010348292 -0.040903441 -235.47116 0 Loop time of 0.659809 on 1 procs for 678 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.470451565 -235.471156203 -235.471156203 Force two-norm initial, final = 0.210743 0.000105171 Force max component initial, final = 0.191992 8.76351e-05 Final line search alpha, max atom move = 1 8.76351e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28722 | 0.28722 | 0.28722 | 0.0 | 43.53 Neigh | 0.25538 | 0.25538 | 0.25538 | 0.0 | 38.70 Comm | 0.045062 | 0.045062 | 0.045062 | 0.0 | 6.83 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.11 Other | | 0.07134 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 806 Dangerous builds = 774 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214370 -235.47266 -235.47266 -40.555142 -5.8538862 -48.234583 -67.576957 -235.47266 0 214400 -235.4729 -235.4729 5.2483222 11.272764 11.757737 -7.2855349 -235.4729 0 214500 -235.47293 -235.47293 0.081217081 0.12759114 0.13282072 -0.016760615 -235.47293 0 214600 -235.47293 -235.47293 1.0645885 1.6904678 0.24503508 1.2582625 -235.47293 0 214700 -235.47293 -235.47293 -0.046383001 -0.061824875 -0.060014618 -0.017309509 -235.47293 0 214800 -235.47293 -235.47293 -0.002592508 -0.0034466148 -0.0033925637 -0.00093834536 -235.47293 0 214900 -235.47293 -235.47293 3.4976493e-05 -8.9284665e-05 -0.00010082561 0.00029503976 -235.47293 0 214907 -235.47293 -235.47293 1.8095707e-05 7.6124828e-06 -2.2327775e-05 6.9002412e-05 -235.47293 0 Loop time of 0.204094 on 1 procs for 537 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.472657056 -235.472932164 -235.472932164 Force two-norm initial, final = 0.180528 2.76734e-07 Force max component initial, final = 0.144734 1.47799e-07 Final line search alpha, max atom move = 1 1.47799e-07 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12665 | 0.12665 | 0.12665 | 0.0 | 62.05 Neigh | 0.026504 | 0.026504 | 0.026504 | 0.0 | 12.99 Comm | 0.010301 | 0.010301 | 0.010301 | 0.0 | 5.05 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.06 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.24 Other | | 0.04004 | | | 19.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 124 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214907 -235.46503 -235.46503 8.8008003 25.072198 -48.086428 49.416631 -235.46503 0 215000 -235.46526 -235.46526 3.6746192 5.761871 6.7951016 -1.5331148 -235.46526 0 215100 -235.46529 -235.46529 -5.0687252 -4.5846154 -4.3627213 -6.258839 -235.46529 0 215200 -235.46531 -235.46531 -1.190248 -2.3294591 -2.8461568 1.604872 -235.46531 0 215300 -235.46532 -235.46532 0.62031096 0.87704803 0.84047376 0.14341108 -235.46532 0 215400 -235.46532 -235.46532 0.072680962 0.035883058 0.13166126 0.050498567 -235.46532 0 215500 -235.46532 -235.46532 -0.021718945 -0.019927849 -0.025624135 -0.019604852 -235.46532 0 215600 -235.46532 -235.46532 0.0053055578 0.0086460549 -0.0021405857 0.0094112041 -235.46532 0 215675 -235.46532 -235.46532 0.00011895847 9.6854041e-05 0.00012234954 0.00013767181 -235.46532 0 Loop time of 0.441563 on 1 procs for 768 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.465029414 -235.465323694 -235.465323694 Force two-norm initial, final = 0.160798 1.88431e-06 Force max component initial, final = 0.105828 4.39073e-07 Final line search alpha, max atom move = 0.5 2.19537e-07 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20846 | 0.20846 | 0.20846 | 0.0 | 47.21 Neigh | 0.13717 | 0.13717 | 0.13717 | 0.0 | 31.06 Comm | 0.037981 | 0.037981 | 0.037981 | 0.0 | 8.60 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.17 Other | | 0.0571 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 594 Dangerous builds = 525 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215675 -235.44479 -235.44479 54.937688 43.450348 -36.831914 158.19463 -235.44479 0 215700 -235.44639 -235.44639 -9.0982246 -19.179867 -25.502545 17.387738 -235.44639 0 215800 -235.44643 -235.44643 -2.7595251 -1.395738 -0.37562613 -6.507211 -235.44643 0 215900 -235.44645 -235.44645 3.0074452 2.0513764 1.3379598 5.6329994 -235.44645 0 216000 -235.44646 -235.44646 -3.6000283 -4.2004916 -4.7055602 -1.8940331 -235.44646 0 216100 -235.44647 -235.44647 -1.1753286 -0.25542355 0.44377712 -3.7143395 -235.44647 0 216200 -235.44647 -235.44647 2.4750514 1.8086601 1.3193188 4.2971754 -235.44647 0 216300 -235.44649 -235.44649 0.43547654 6.5937126 11.516872 -16.804155 -235.44649 0 216400 -235.44653 -235.44653 -1.2192169 -1.8139411 0.0046245776 -1.8483343 -235.44653 0 216500 -235.44654 -235.44654 0.62789856 0.81974567 0.59692506 0.46702496 -235.44654 0 216600 -235.44654 -235.44654 -0.014698202 -0.021433502 -0.008395705 -0.0142654 -235.44654 0 216700 -235.44654 -235.44654 0.014466531 -0.0063867697 0.032907001 0.016879363 -235.44654 0 216800 -235.44654 -235.44654 -0.0005301723 -0.0034102974 -0.0007736041 0.0025933846 -235.44654 0 216813 -235.44654 -235.44654 -0.00014840521 0.00066256237 0.00060503509 -0.0017128131 -235.44654 0 Loop time of 1.32982 on 1 procs for 1138 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.444793184 -235.446537972 -235.446537972 Force two-norm initial, final = 0.370845 4.76335e-06 Force max component initial, final = 0.338787 3.66661e-06 Final line search alpha, max atom move = 1 3.66661e-06 Iterations, force evaluations = 1138 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65346 | 0.65346 | 0.65346 | 0.0 | 49.14 Neigh | 0.46429 | 0.46429 | 0.46429 | 0.0 | 34.91 Comm | 0.099807 | 0.099807 | 0.099807 | 0.0 | 7.51 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.09 Other | | 0.1108 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1110 Dangerous builds = 992 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216813 -235.41502 -235.41502 91.040181 59.967145 -15.941062 229.09446 -235.41502 0 216900 -235.41733 -235.41733 -6.4225091 -3.4587914 -0.31764493 -15.491091 -235.41733 0 217000 -235.41743 -235.41743 5.8061023 3.4582311 1.0454157 12.91466 -235.41743 0 217100 -235.41748 -235.41748 -7.8743598 -9.0561888 -10.500131 -4.0667592 -235.41748 0 217200 -235.4176 -235.4176 0.14242928 0.66208978 1.2133547 -1.4481566 -235.4176 0 217300 -235.41765 -235.41765 0.97531063 1.7196569 2.2174867 -1.0112116 -235.41765 0 217400 -235.41766 -235.41766 -0.16557394 -0.29733327 -0.07486307 -0.12452549 -235.41766 0 217500 -235.41766 -235.41766 0.18085049 0.037661416 0.33204504 0.17284501 -235.41766 0 217600 -235.41766 -235.41766 0.0043174386 0.00037848564 0.0072962825 0.0052775477 -235.41766 0 217700 -235.41766 -235.41766 0.00074874248 0.001434839 0.0010415765 -0.00023018802 -235.41766 0 217701 -235.41766 -235.41766 -0.011569332 -0.014785726 -0.0096646245 -0.010257645 -235.41766 0 Loop time of 0.963646 on 1 procs for 888 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.415020935 -235.417664507 -235.417664507 Force two-norm initial, final = 0.521371 4.53225e-05 Force max component initial, final = 0.490669 3.16729e-05 Final line search alpha, max atom move = 1 3.16729e-05 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46164 | 0.46164 | 0.46164 | 0.0 | 47.91 Neigh | 0.36042 | 0.36042 | 0.36042 | 0.0 | 37.40 Comm | 0.045515 | 0.045515 | 0.045515 | 0.0 | 4.72 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.10 Other | | 0.09495 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 706 Dangerous builds = 605 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217701 -235.37594 -235.37594 129.55751 80.993806 22.868861 284.80987 -235.37594 0 217800 -235.37859 -235.37859 -11.635741 -10.810385 -10.220032 -13.876804 -235.37859 0 217900 -235.37866 -235.37866 -5.2405188 -8.1084326 -11.938131 4.3250072 -235.37866 0 218000 -235.37872 -235.37872 3.7008804 4.6995901 6.0594497 0.3436012 -235.37872 0 218100 -235.3789 -235.3789 0.13677265 1.0187765 2.1495898 -2.7580484 -235.3789 0 218200 -235.37894 -235.37894 -0.59908349 -0.87531177 -1.2380844 0.31614567 -235.37894 0 218300 -235.37896 -235.37896 0.23836452 -1.1518037 1.3156596 0.55123768 -235.37896 0 218400 -235.37896 -235.37896 -0.0049565084 0.0001968157 0.033254099 -0.04832044 -235.37896 0 218500 -235.37896 -235.37896 -0.0073038858 -0.013774699 -0.019086584 0.010949626 -235.37896 0 218600 -235.37896 -235.37896 -0.0055293773 0.00085005684 -0.017359022 -7.916639e-05 -235.37896 0 218700 -235.37896 -235.37896 -0.0061485377 -0.0025381198 0.0050237561 -0.020931249 -235.37896 0 218800 -235.37896 -235.37896 -0.010386154 -0.016142516 -0.011207788 -0.0038081592 -235.37896 0 218900 -235.37896 -235.37896 0.0026343282 -0.0043595542 0.0047784032 0.0074841356 -235.37896 0 219000 -235.37896 -235.37896 -0.0014969588 -0.0013658015 -0.0024388742 -0.00068620087 -235.37896 0 219099 -235.37896 -235.37896 -0.00020786453 0.00058849488 -0.0012186137 6.5252131e-06 -235.37896 0 Loop time of 1.26203 on 1 procs for 1398 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.37593943 -235.378959511 -235.378959511 Force two-norm initial, final = 0.648626 2.93002e-06 Force max component initial, final = 0.610087 2.61182e-06 Final line search alpha, max atom move = 1 2.61182e-06 Iterations, force evaluations = 1398 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67487 | 0.67487 | 0.67487 | 0.0 | 53.47 Neigh | 0.35027 | 0.35027 | 0.35027 | 0.0 | 27.75 Comm | 0.084606 | 0.084606 | 0.084606 | 0.0 | 6.70 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0013452 | 0.0013452 | 0.0013452 | 0.0 | 0.11 Other | | 0.1507 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 748 Dangerous builds = 646 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219099 -235.32757 -235.32757 159.63218 66.836374 75.620304 336.43985 -235.32757 0 219100 -235.32775 -235.32775 -88.260051 -161.17498 -156.15312 52.547947 -235.32775 0 219200 -235.33041 -235.33041 -18.256158 -21.023566 -24.347615 -9.3972943 -235.33041 0 219300 -235.33055 -235.33055 -5.0825925 -2.566092 -0.24379295 -12.437892 -235.33055 0 219400 -235.33062 -235.33062 5.7131241 3.3511527 1.1598868 12.628333 -235.33062 0 219500 -235.33069 -235.33069 -8.0489467 -9.2819416 -10.731977 -4.1329212 -235.33069 0 219600 -235.33072 -235.33072 -2.8070909 -1.4347927 -0.18777059 -6.7987094 -235.33072 0 219700 -235.33074 -235.33074 3.6162777 2.2694814 1.0448172 7.5345345 -235.33074 0 219800 -235.33076 -235.33076 -5.2516873 -6.0187899 -6.9245461 -2.8117258 -235.33076 0 219900 -235.33093 -235.33093 -7.1092999 -4.9493586 -3.1563395 -13.222202 -235.33093 0 220000 -235.33095 -235.33095 2.6790898 -0.50069192 2.8441647 5.6937966 -235.33095 0 220100 -235.33096 -235.33096 1.9945129 0.58344629 1.7410365 3.659056 -235.33096 0 220200 -235.33096 -235.33096 -0.0070856879 -0.033646134 4.8703281e-05 0.012340367 -235.33096 0 220300 -235.33096 -235.33096 -0.021994536 -0.041943314 -0.055213954 0.031173661 -235.33096 0 220400 -235.33096 -235.33096 -0.0020305991 -0.0042554523 0.0097220656 -0.011558411 -235.33096 0 220495 -235.33096 -235.33096 -0.0092408862 -0.0085404937 -0.011042794 -0.0081393713 -235.33096 0 Loop time of 1.05862 on 1 procs for 1396 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.327572926 -235.330958893 -235.330958893 Force two-norm initial, final = 0.764223 3.46675e-05 Force max component initial, final = 0.720851 2.36683e-05 Final line search alpha, max atom move = 1 2.36683e-05 Iterations, force evaluations = 1396 2791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4827 | 0.4827 | 0.4827 | 0.0 | 45.60 Neigh | 0.34546 | 0.34546 | 0.34546 | 0.0 | 32.63 Comm | 0.062347 | 0.062347 | 0.062347 | 0.0 | 5.89 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.12 Other | | 0.1666 | | | 15.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1342 Dangerous builds = 1180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220495 -235.27246 -235.27246 201.78185 73.121552 122.27196 409.95205 -235.27246 0 220500 -235.27431 -235.27431 -285.6465 -135.14412 -581.73537 -140.06001 -235.27431 0 220600 -235.27685 -235.27685 -8.3860691 -14.16304 -18.291402 7.2962348 -235.27685 0 220700 -235.27698 -235.27698 5.7870937 7.8746467 9.3794173 0.10721704 -235.27698 0 220800 -235.27707 -235.27707 -10.023378 -9.2055758 -8.8528441 -12.011715 -235.27707 0 220900 -235.27713 -235.27713 -4.6417312 -7.8372054 -10.098182 4.0101937 -235.27713 0 221000 -235.27717 -235.27717 3.5018271 4.7961651 5.7225043 -0.013188072 -235.27717 0 221100 -235.27721 -235.27721 -6.6298516 -6.0807813 -5.844174 -7.9645996 -235.27721 0 221200 -235.27724 -235.27724 -7.8475738 -14.415814 -18.967212 9.8403039 -235.27724 0 221300 -235.27739 -235.27739 -2.8192963 -3.2089451 -3.5278392 -1.7211045 -235.27739 0 221400 -235.27751 -235.27751 3.4076935 3.2275756 3.1760671 3.8194378 -235.27751 0 221500 -235.27752 -235.27752 -0.45287413 0.0081160253 -0.52771574 -0.83902267 -235.27752 0 221600 -235.27752 -235.27752 0.12134558 -0.084983127 -0.015813343 0.46483321 -235.27752 0 221700 -235.27752 -235.27752 -0.059317198 0.0067832774 -0.07915104 -0.10558383 -235.27752 0 221800 -235.27752 -235.27752 -0.015944851 0.0086037796 -0.059862777 0.0034244447 -235.27752 0 221900 -235.27752 -235.27752 -0.00028011008 2.0307966e-05 0.00037640994 -0.0012370481 -235.27752 0 222000 -235.27752 -235.27752 -0.00083779304 -0.001013604 -0.0004368307 -0.0010629445 -235.27752 0 222100 -235.27752 -235.27752 -0.00010556335 -4.7712527e-05 -0.0001518274 -0.00011715012 -235.27752 0 222200 -235.27752 -235.27752 -2.6877287e-05 -3.5274169e-06 -4.1377849e-05 -3.5726594e-05 -235.27752 0 222300 -235.27752 -235.27752 6.7159334e-07 -5.9633289e-08 1.401851e-06 6.7256232e-07 -235.27752 0 222400 -235.27752 -235.27752 -9.0803163e-08 3.6083447e-07 5.9545825e-09 -6.3919854e-07 -235.27752 0 222500 -235.27752 -235.27752 -8.2791466e-08 1.1224148e-07 -2.2456812e-07 -1.3604776e-07 -235.27752 0 222600 -235.27752 -235.27752 2.7371013e-07 2.4802058e-07 2.7343582e-07 2.99674e-07 -235.27752 0 222657 -235.27752 -235.27752 -3.8996907e-08 8.0800033e-08 7.3016572e-08 -2.7080733e-07 -235.27752 0 Loop time of 1.68383 on 1 procs for 2162 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.27245943 -235.27751948 -235.27751948 Force two-norm initial, final = 0.94362 6.27225e-10 Force max component initial, final = 0.878605 5.8021e-10 Final line search alpha, max atom move = 1 5.8021e-10 Iterations, force evaluations = 2162 4320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83941 | 0.83941 | 0.83941 | 0.0 | 49.85 Neigh | 0.531 | 0.531 | 0.531 | 0.0 | 31.54 Comm | 0.09498 | 0.09498 | 0.09498 | 0.0 | 5.64 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.02 Modify | 0.0024776 | 0.0024776 | 0.0024776 | 0.0 | 0.15 Other | | 0.2156 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1438 Dangerous builds = 1258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222657 -235.22175 -235.22175 274.65488 119.97865 185.22939 518.75661 -235.22175 0 222700 -235.22982 -235.22982 -5.1919169 -11.811073 -12.786373 9.0216953 -235.22982 0 222800 -235.2299 -235.2299 4.5933576 6.7504986 7.476206 -0.44663183 -235.2299 0 222900 -235.22996 -235.22996 -8.6600278 -7.8576301 -7.7227162 -10.399737 -235.22996 0 223000 -235.23001 -235.23001 -3.8558815 -7.1514284 -8.219488 3.8032719 -235.23001 0 223100 -235.23036 -235.23036 -1.426348 -2.8437389 -3.2813585 1.8460533 -235.23036 0 223200 -235.23037 -235.23037 2.9768727 3.4216932 3.595452 1.9134731 -235.23037 0 223300 -235.23045 -235.23045 0.90805651 -0.78480458 -1.2479643 4.7569384 -235.23045 0 223400 -235.23051 -235.23051 -0.77149161 -0.91496424 -0.97188667 -0.42762392 -235.23051 0 223500 -235.23052 -235.23052 1.4150418 1.8684127 1.4359294 0.94078332 -235.23052 0 223600 -235.23052 -235.23052 0.063057076 0.18580387 0.012632143 -0.0092647827 -235.23052 0 223700 -235.23052 -235.23052 -0.17281811 -0.037599482 -0.066551316 -0.41430354 -235.23052 0 223793 -235.23052 -235.23052 0.004157198 0.0045713585 0.0027552006 0.0051450349 -235.23052 0 Loop time of 0.888322 on 1 procs for 1136 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.221752303 -235.230518412 -235.230518412 Force two-norm initial, final = 1.22489 1.67378e-05 Force max component initial, final = 1.11221 1.10281e-05 Final line search alpha, max atom move = 1 1.10281e-05 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41171 | 0.41171 | 0.41171 | 0.0 | 46.35 Neigh | 0.33475 | 0.33475 | 0.33475 | 0.0 | 37.68 Comm | 0.046969 | 0.046969 | 0.046969 | 0.0 | 5.29 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.03 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.14 Other | | 0.09339 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1152 Dangerous builds = 1011 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223793 -235.19305 -235.19305 333.18128 188.73832 231.11047 579.69503 -235.19305 0 223800 -235.20089 -235.20089 -68.621195 40.470401 -149.30839 -97.025598 -235.20089 0 223900 -235.2019 -235.2019 7.8665421 12.129114 12.736289 -1.2657769 -235.2019 0 224000 -235.20207 -235.20207 -14.220735 -12.803965 -12.783613 -17.074627 -235.20207 0 224100 -235.20219 -235.20219 -5.5746168 -11.040313 -11.833298 6.1497606 -235.20219 0 224200 -235.20269 -235.20269 -40.070963 -40.417886 -40.935637 -38.859366 -235.20269 0 224300 -235.20295 -235.20295 -14.799889 -12.590594 -12.574325 -19.234747 -235.20295 0 224400 -235.20297 -235.20297 -0.067105791 0.19335922 -0.27460571 -0.12007089 -235.20297 0 224500 -235.20297 -235.20297 -0.38276843 -0.72000948 -0.47062613 0.042330334 -235.20297 0 224600 -235.20297 -235.20297 0.047039289 -0.0085300425 0.064326861 0.085321048 -235.20297 0 224700 -235.20297 -235.20297 0.066528929 0.078996975 0.13332038 -0.012730571 -235.20297 0 224800 -235.20297 -235.20297 0.039841331 -0.0085234748 0.080292336 0.047755133 -235.20297 0 224900 -235.20297 -235.20297 0.018623566 0.025723806 0.021593715 0.0085531762 -235.20297 0 225000 -235.20297 -235.20297 -0.012629725 -0.0089460921 -0.017097614 -0.011845468 -235.20297 0 225100 -235.20297 -235.20297 -0.001325019 -0.0033438935 0.0019852302 -0.0026163938 -235.20297 0 225200 -235.20297 -235.20297 -0.036264275 -0.035359332 -0.039181882 -0.034251612 -235.20297 0 225253 -235.20297 -235.20297 0.00015659715 -0.00068140724 0.00044875876 0.00070243993 -235.20297 0 Loop time of 0.962261 on 1 procs for 1460 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19305255 -235.202971967 -235.202971967 Force two-norm initial, final = 1.4145 2.345e-06 Force max component initial, final = 1.24354 1.5065e-06 Final line search alpha, max atom move = 1 1.5065e-06 Iterations, force evaluations = 1460 2920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55654 | 0.55654 | 0.55654 | 0.0 | 57.84 Neigh | 0.20439 | 0.20439 | 0.20439 | 0.0 | 21.24 Comm | 0.058537 | 0.058537 | 0.058537 | 0.0 | 6.08 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.04 Modify | 0.017841 | 0.017841 | 0.017841 | 0.0 | 1.85 Other | | 0.1246 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 772 Dangerous builds = 679 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225253 -235.18591 -235.18591 342.26579 229.5676 243.60756 553.62221 -235.18591 0 225300 -235.19252 -235.19252 -24.272962 -22.042202 -22.030255 -28.746428 -235.19252 0 225400 -235.19284 -235.19284 -8.604585 -17.192429 -18.338876 9.7175508 -235.19284 0 225500 -235.19304 -235.19304 6.9745288 10.684988 11.194601 -0.95600286 -235.19304 0 225600 -235.19317 -235.19317 -12.427047 -11.222984 -11.205583 -14.852573 -235.19317 0 225700 -235.19326 -235.19326 -4.8561132 -9.6542683 -10.33347 5.4193981 -235.19326 0 225800 -235.19333 -235.19333 4.2524037 6.5105261 6.8438732 -0.59718812 -235.19333 0 225900 -235.19338 -235.19338 -8.2213341 -7.4193808 -7.4007951 -9.8438265 -235.19338 0 226000 -235.19371 -235.19371 -6.8755204 -5.5423803 -5.2035961 -9.8805848 -235.19371 0 226100 -235.19384 -235.19384 -0.54208633 -1.7911755 -1.9283728 2.0932893 -235.19384 0 226200 -235.19386 -235.19386 0.43510849 0.11448391 0.5539793 0.63686224 -235.19386 0 226300 -235.19386 -235.19386 -1.2322137 -2.3401254 -0.94254386 -0.41397187 -235.19386 0 226400 -235.19386 -235.19386 0.14091516 0.10519678 0.046554259 0.27099445 -235.19386 0 226500 -235.19386 -235.19386 -0.0033359327 -0.011133933 0.002996102 -0.0018699673 -235.19386 0 226600 -235.19386 -235.19386 -0.013283581 -0.034958883 0.0079485231 -0.012840382 -235.19386 0 226700 -235.19386 -235.19386 0.015603696 -0.0060334982 0.015658965 0.03718562 -235.19386 0 226800 -235.19386 -235.19386 -0.0057010183 -0.0012615935 -0.0051671796 -0.010674282 -235.19386 0 Loop time of 1.68831 on 1 procs for 1547 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.185910542 -235.193864839 -235.193864839 Force two-norm initial, final = 1.4009 2.57529e-05 Force max component initial, final = 1.1883 2.29074e-05 Final line search alpha, max atom move = 1 2.29074e-05 Iterations, force evaluations = 1547 3093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78085 | 0.78085 | 0.78085 | 0.0 | 46.25 Neigh | 0.6615 | 0.6615 | 0.6615 | 0.0 | 39.18 Comm | 0.078348 | 0.078348 | 0.078348 | 0.0 | 4.64 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.02 Modify | 0.0016563 | 0.0016563 | 0.0016563 | 0.0 | 0.10 Other | | 0.1657 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1375 Dangerous builds = 1214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226800 -235.19229 -235.19229 290.37667 210.67174 234.46159 425.99667 -235.19229 0 226900 -235.19516 -235.19516 -3.1567121 -1.0631522 -0.85877613 -7.5482078 -235.19516 0 227000 -235.19518 -235.19518 3.6680859 2.1748905 2.0343792 6.7949879 -235.19518 0 227100 -235.1952 -235.1952 -4.7624164 -5.8193894 -5.9610965 -2.5067634 -235.1952 0 227200 -235.19533 -235.19533 -1.1613902 -1.8838263 -2.0780754 0.47773107 -235.19533 0 227300 -235.19536 -235.19536 -0.97660565 -1.850295 -1.9505076 0.87098559 -235.19536 0 227400 -235.19538 -235.19538 1.0399615 1.4333974 0.18438543 1.5021018 -235.19538 0 227500 -235.19538 -235.19538 -0.07363058 -0.15188448 0.013044262 -0.082051525 -235.19538 0 227600 -235.19538 -235.19538 -0.062804122 -0.12770615 -0.027124346 -0.033581869 -235.19538 0 227700 -235.19538 -235.19538 -0.087287646 -0.14556852 -0.033687786 -0.082606637 -235.19538 0 227800 -235.19538 -235.19538 -0.001801722 -0.0013696895 -0.0032425797 -0.00079289677 -235.19538 0 227863 -235.19538 -235.19538 -6.5027165e-07 -1.9644834e-05 1.6822177e-05 8.7184138e-07 -235.19538 0 Loop time of 0.563145 on 1 procs for 1063 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 = -235.192286813 -235.195382179 -235.195382179 Force two-norm initial, final = 1.14421 2.70645e-07 Force max component initial, final = 0.914846 6.23065e-08 Final line search alpha, max atom move = 0.5 3.11533e-08 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28375 | 0.28375 | 0.28375 | 0.0 | 50.39 Neigh | 0.18194 | 0.18194 | 0.18194 | 0.0 | 32.31 Comm | 0.034005 | 0.034005 | 0.034005 | 0.0 | 6.04 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.18 Other | | 0.06222 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 796 Dangerous builds = 696 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227863 -235.19598 -235.19598 273.66583 208.58464 229.25407 383.15876 -235.19598 0 227900 -235.19791 -235.19791 -7.6972957 -12.869681 -8.1130311 -2.1091751 -235.19791 0 228000 -235.19796 -235.19796 -3.4908313 -1.1566175 -1.0390498 -8.2768266 -235.19796 0 228100 -235.19799 -235.19799 4.0619248 2.3616619 2.2775858 7.5465267 -235.19799 0 228200 -235.19801 -235.19801 -5.1202175 -6.2922647 -6.3736571 -2.6947308 -235.19801 0 228300 -235.19802 -235.19802 -2.0484239 -0.44073912 -0.35870936 -5.3458233 -235.19802 0 228400 -235.19803 -235.19803 3.0209204 1.7563692 1.6948152 5.6115769 -235.19803 0 228500 -235.19804 -235.19804 -3.517555 -4.4291996 -4.4907426 -1.6327229 -235.19804 0 228600 -235.19805 -235.19805 -1.2109163 0.11118795 0.18004978 -3.9239867 -235.19805 0 228700 -235.19806 -235.19806 2.5952656 1.558975 1.5092241 4.7175978 -235.19806 0 228800 -235.19807 -235.19807 -2.2545849 -2.9508156 -2.9964137 -0.81652526 -235.19807 0 228900 -235.19808 -235.19808 -0.81138393 0.4961778 0.56548654 -3.4958161 -235.19808 0 229000 -235.19817 -235.19817 0.31279535 -0.0056071139 0.25255466 0.6914385 -235.19817 0 229100 -235.19817 -235.19817 -0.40574605 -0.4904186 -0.86745515 0.14063558 -235.19817 0 229200 -235.19817 -235.19817 -0.069453914 0.038667151 -0.11437157 -0.13265732 -235.19817 0 229300 -235.19817 -235.19817 -0.022598728 -0.088074605 -0.021727424 0.042005845 -235.19817 0 229400 -235.19817 -235.19817 0.0064040001 0.012389801 -0.019644624 0.026466823 -235.19817 0 229500 -235.19817 -235.19817 0.016181177 0.012375227 0.026480632 0.0096876728 -235.19817 0 229600 -235.19817 -235.19817 0.00026807145 0.00062286103 0.00092845261 -0.00074709927 -235.19817 0 229644 -235.19817 -235.19817 0.0014194737 0.0032492794 0.00089640267 0.00011273899 -235.19817 0 Loop time of 2.14435 on 1 procs for 1781 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195978095 -235.198172352 -235.198172352 Force two-norm initial, final = 1.06339 7.25653e-06 Force max component initial, final = 0.823164 6.98326e-06 Final line search alpha, max atom move = 1 6.98326e-06 Iterations, force evaluations = 1781 3560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86601 | 0.86601 | 0.86601 | 0.0 | 40.39 Neigh | 0.88004 | 0.88004 | 0.88004 | 0.0 | 41.04 Comm | 0.15517 | 0.15517 | 0.15517 | 0.0 | 7.24 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.02 Modify | 0.0019157 | 0.0019157 | 0.0019157 | 0.0 | 0.09 Other | | 0.2409 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1818 Dangerous builds = 1623 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229644 -235.19961 -235.19961 254.92872 201.3716 214.03408 349.38048 -235.19961 0 229700 -235.20126 -235.20126 -2.9915287 -2.1710688 -2.1351605 -4.6683567 -235.20126 0 229800 -235.2013 -235.2013 -0.023207042 0.32420058 0.052422248 -0.44624396 -235.2013 0 229900 -235.20133 -235.20133 0.21447502 0.89523701 0.33491055 -0.5867225 -235.20133 0 230000 -235.20133 -235.20133 0.010189858 0.0095961637 0.0092281506 0.011745259 -235.20133 0 230100 -235.20133 -235.20133 0.0098324465 0.018003566 0.0041048 0.0073889735 -235.20133 0 230200 -235.20133 -235.20133 0.057664778 0.016572866 -0.0080770766 0.16449854 -235.20133 0 230300 -235.20133 -235.20133 0.041815544 -0.0007146889 0.07173266 0.054428662 -235.20133 0 230400 -235.20133 -235.20133 -0.0083790346 -0.0118464 -0.021871134 0.0085804301 -235.20133 0 230500 -235.20133 -235.20133 -0.0055201353 -0.0036563206 -0.00061110903 -0.012292976 -235.20133 0 230600 -235.20133 -235.20133 -0.0020936837 -0.0040589109 -0.00034966655 -0.0018724736 -235.20133 0 230700 -235.20133 -235.20133 -0.019199751 -0.089709866 0.0010255623 0.031085052 -235.20133 0 230800 -235.20133 -235.20133 0.00021131542 -0.00016185525 -0.0010651052 0.0018609067 -235.20133 0 230900 -235.20133 -235.20133 0.00046884226 0.00022784258 0.00073570712 0.00044297706 -235.20133 0 230954 -235.20133 -235.20133 7.3652496e-05 3.6711149e-05 0.00025738031 -7.3133975e-05 -235.20133 0 Loop time of 0.848393 on 1 procs for 1310 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199605776 -235.20132931 -235.20132931 Force two-norm initial, final = 0.985188 5.90577e-07 Force max component initial, final = 0.75086 5.53259e-07 Final line search alpha, max atom move = 1 5.53259e-07 Iterations, force evaluations = 1310 2619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54743 | 0.54743 | 0.54743 | 0.0 | 64.53 Neigh | 0.11598 | 0.11598 | 0.11598 | 0.0 | 13.67 Comm | 0.054612 | 0.054612 | 0.054612 | 0.0 | 6.44 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.03 Modify | 0.013404 | 0.013404 | 0.013404 | 0.0 | 1.58 Other | | 0.1167 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 213 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230954 -235.2032 -235.2032 218.28208 176.74721 183.89799 294.20105 -235.2032 0 231000 -235.20417 -235.20417 -10.786183 -13.596759 -13.616235 -5.1455546 -235.20417 0 231100 -235.20421 -235.20421 -3.5653641 -1.1516771 -1.1367495 -8.4076657 -235.20421 0 231200 -235.20424 -235.20424 4.0757174 2.4897769 2.4801808 7.2571944 -235.20424 0 231300 -235.20426 -235.20426 -4.6307774 -5.7428672 -5.7506024 -2.3988626 -235.20426 0 231400 -235.20427 -235.20427 -1.5952662 -0.1529225 -0.14409946 -4.4887766 -235.20427 0 231500 -235.20428 -235.20428 2.8381463 1.7261063 1.71953 5.0688024 -235.20428 0 231600 -235.20429 -235.20429 -2.404592 -3.1616603 -3.1667509 -0.88536486 -235.20429 0 231700 -235.20431 -235.20431 -5.7937308 -3.8612523 -3.8503906 -9.6695494 -235.20431 0 231800 -235.20436 -235.20436 3.046225 2.4289685 4.5741914 2.1355152 -235.20436 0 231900 -235.20436 -235.20436 -0.48977767 -0.67181879 -0.090726115 -0.70678809 -235.20436 0 232000 -235.20436 -235.20436 -0.04583045 -0.068697078 0.075864077 -0.14465835 -235.20436 0 232100 -235.20436 -235.20436 0.0068895763 0.012901405 -0.012506337 0.020273661 -235.20436 0 232200 -235.20436 -235.20436 0.010062952 0.017508851 0.0044988278 0.0081811759 -235.20436 0 232300 -235.20436 -235.20436 0.0093689357 -0.014438065 0.014221343 0.028323529 -235.20436 0 232400 -235.20436 -235.20436 0.00027815112 0.0046857521 -0.0028438606 -0.0010074381 -235.20436 0 232500 -235.20436 -235.20436 0.0014225226 0.00036555999 0.0014318361 0.0024701719 -235.20436 0 232600 -235.20436 -235.20436 -0.00033345013 -8.6711481e-05 8.5907335e-05 -0.00099954625 -235.20436 0 232700 -235.20436 -235.20436 0.00029988807 0.00030614613 0.00010028025 0.00049323781 -235.20436 0 232733 -235.20436 -235.20436 -8.6319127e-06 -5.0816761e-05 3.013478e-05 -5.2137574e-06 -235.20436 0 Loop time of 1.37567 on 1 procs for 1779 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.203195821 -235.204363124 -235.204363124 Force two-norm initial, final = 0.840344 1.73519e-07 Force max component initial, final = 0.632477 1.09272e-07 Final line search alpha, max atom move = 0.5 5.46362e-08 Iterations, force evaluations = 1779 3557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56825 | 0.56825 | 0.56825 | 0.0 | 41.31 Neigh | 0.5916 | 0.5916 | 0.5916 | 0.0 | 43.00 Comm | 0.079879 | 0.079879 | 0.079879 | 0.0 | 5.81 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.02 Modify | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.12 Other | | 0.1341 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1366 Dangerous builds = 1265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232733 -235.20612 -235.20612 163.45031 135.81389 136.72397 217.81308 -235.20612 0 232800 -235.20669 -235.20669 -1.5342956 0.012495523 0.016101207 -4.6314835 -235.20669 0 232900 -235.20674 -235.20674 -0.81894603 -0.74711622 -1.2906103 -0.41911161 -235.20674 0 233000 -235.20675 -235.20675 -0.19764772 -0.054424975 -0.4754453 -0.063072882 -235.20675 0 233100 -235.20675 -235.20675 -0.17845922 -0.069007347 -0.38779578 -0.078574542 -235.20675 0 233200 -235.20675 -235.20675 -0.0015193743 -0.0050954128 -0.0042578444 0.0047951342 -235.20675 0 233300 -235.20675 -235.20675 0.0073626817 0.0036409447 0.0058576387 0.012589462 -235.20675 0 233400 -235.20675 -235.20675 0.0045525741 0.0094629919 0.003164022 0.0010307083 -235.20675 0 233500 -235.20675 -235.20675 -6.6575521e-05 0.00016283921 0.00027798083 -0.0006405466 -235.20675 0 233536 -235.20675 -235.20675 -1.016772e-06 6.6589043e-05 -0.00011552336 4.5884001e-05 -235.20675 0 Loop time of 0.563632 on 1 procs for 803 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206122447 -235.206750796 -235.206750796 Force two-norm initial, final = 0.627795 3.21069e-07 Force max component initial, final = 0.468386 2.48458e-07 Final line search alpha, max atom move = 1 2.48458e-07 Iterations, force evaluations = 803 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37192 | 0.37192 | 0.37192 | 0.0 | 65.99 Neigh | 0.074366 | 0.074366 | 0.074366 | 0.0 | 13.19 Comm | 0.015668 | 0.015668 | 0.015668 | 0.0 | 2.78 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.13 Other | | 0.1008 | | | 17.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 222 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233536 -235.20789 -235.20789 85.857505 71.552102 72.715493 113.30492 -235.20789 0 233600 -235.20798 -235.20798 3.9980915 6.3532205 6.3480339 -0.70697975 -235.20798 0 233700 -235.20802 -235.20802 -4.5255568 -3.9729782 -3.9736632 -5.6300291 -235.20802 0 233800 -235.20803 -235.20803 -1.3935189 -2.9051917 -2.9015909 1.6262258 -235.20803 0 233900 -235.20805 -235.20805 -2.350357 -1.3645623 -0.89468261 -4.791826 -235.20805 0 234000 -235.20805 -235.20805 0.022425568 0.00030462112 0.049618969 0.017353113 -235.20805 0 234100 -235.20805 -235.20805 0.072008736 0.10162307 0.020718336 0.093684797 -235.20805 0 234200 -235.20805 -235.20805 0.016184494 0.022198576 0.012073758 0.014281149 -235.20805 0 234300 -235.20805 -235.20805 -0.0019286824 -0.0036365415 0.0005660783 -0.0027155841 -235.20805 0 234400 -235.20805 -235.20805 -1.8205002e-05 -0.0020692183 0.0013055262 0.00070907708 -235.20805 0 234500 -235.20805 -235.20805 0.0029571597 0.0017343014 0.0043937724 0.0027434053 -235.20805 0 234600 -235.20805 -235.20805 -4.430283e-05 -0.00046212553 -0.00034493242 0.00067414946 -235.20805 0 234628 -235.20805 -235.20805 5.1056057e-08 -3.5272694e-07 -1.7612284e-06 2.2671235e-06 -235.20805 0 Loop time of 0.904603 on 1 procs for 1092 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.2078882 -235.208051359 -235.208051359 Force two-norm initial, final = 0.329104 2.25389e-08 Force max component initial, final = 0.243701 5.07226e-09 Final line search alpha, max atom move = 0.5 2.53613e-09 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43843 | 0.43843 | 0.43843 | 0.0 | 48.47 Neigh | 0.31183 | 0.31183 | 0.31183 | 0.0 | 34.47 Comm | 0.031959 | 0.031959 | 0.031959 | 0.0 | 3.53 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.13 Other | | 0.121 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 602 Dangerous builds = 533 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234628 -235.20804 -235.20804 -0.94155276 -0.77652642 -0.82376005 -1.2243718 -235.20804 0 234700 -235.20804 -235.20804 0.0010773771 0.0010419999 0.0011361142 0.0010540172 -235.20804 0 234800 -235.20804 -235.20804 5.7049169e-05 7.4647752e-05 4.8523291e-05 4.7976464e-05 -235.20804 0 234843 -235.20804 -235.20804 -8.5525728e-07 -4.1624568e-08 2.698442e-06 -5.2225893e-06 -235.20804 0 Loop time of 0.0766699 on 1 procs for 215 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 = -235.208035588 -235.208035606 -235.208035606 Force two-norm initial, final = 0.00359809 2.00809e-08 Force max component initial, final = 0.00263371 1.12342e-08 Final line search alpha, max atom move = 1 1.12342e-08 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059119 | 0.059119 | 0.059119 | 0.0 | 77.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036392 | 0.0036392 | 0.0036392 | 0.0 | 4.75 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.05 Modify | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.30 Other | | 0.01364 | | | 17.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234843 -235.20654 -235.20654 -89.313286 -75.014412 -76.063566 -116.86188 -235.20654 0 234900 -235.2067 -235.2067 -11.345901 -11.05424 -10.233199 -12.750263 -235.2067 0 235000 -235.20671 -235.20671 0.06788853 -0.071474085 0.46250914 -0.18736946 -235.20671 0 235100 -235.20671 -235.20671 0.20538819 0.28623116 0.14103747 0.18889595 -235.20671 0 235194 -235.20671 -235.20671 0.014133727 0.014694144 0.013196818 0.014510218 -235.20671 0 Loop time of 0.157293 on 1 procs for 351 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 = -235.206540882 -235.206710958 -235.206710958 Force two-norm initial, final = 0.341759 5.62418e-05 Force max component initial, final = 0.251378 3.16055e-05 Final line search alpha, max atom move = 1 3.16055e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10348 | 0.10348 | 0.10348 | 0.0 | 65.79 Neigh | 0.020869 | 0.020869 | 0.020869 | 0.0 | 13.27 Comm | 0.0084825 | 0.0084825 | 0.0084825 | 0.0 | 5.39 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.04 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.25 Other | | 0.02401 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 84 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235194 -235.20367 -235.20367 -170.27192 -143.2681 -144.5437 -223.00397 -235.20367 0 235200 -235.20379 -235.20379 -22.82819 -11.487108 -11.584793 -45.412669 -235.20379 0 235300 -235.20429 -235.20429 0.56539352 0.15223826 0.15149661 1.3924457 -235.20429 0 235400 -235.2043 -235.2043 -0.026627846 -0.04606047 -0.026678729 -0.0071443391 -235.2043 0 235500 -235.2043 -235.2043 -0.04645407 -0.049675453 0.011867046 -0.1015538 -235.2043 0 235549 -235.2043 -235.2043 -3.7208865e-05 0.0025307908 -0.0039885401 0.0013461227 -235.2043 0 Loop time of 0.181486 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 = energy tolerance Energy initial, next-to-last, final = -235.203666679 -235.204302685 -235.204302685 Force two-norm initial, final = 0.65163 1.64669e-05 Force max component initial, final = 0.479645 8.57745e-06 Final line search alpha, max atom move = 1 8.57745e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10227 | 0.10227 | 0.10227 | 0.0 | 56.35 Neigh | 0.044637 | 0.044637 | 0.044637 | 0.0 | 24.60 Comm | 0.01055 | 0.01055 | 0.01055 | 0.0 | 5.81 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.05 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.22 Other | | 0.02356 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 166 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235549 -235.20011 -235.20011 -223.75391 -183.82583 -192.61733 -294.81856 -235.20011 0 235600 -235.20078 -235.20078 -29.107162 -36.895064 -37.121201 -13.30522 -235.20078 0 235700 -235.20103 -235.20103 -8.3022788 -3.291978 -3.1771586 -18.4377 -235.20103 0 235800 -235.2011 -235.2011 7.2632159 5.2525593 5.2141742 11.322914 -235.2011 0 235900 -235.20114 -235.20114 -4.9874444 -4.1273079 -4.1118027 -6.7232227 -235.20114 0 236000 -235.20116 -235.20116 -2.2481954 -0.56433693 -0.52433223 -5.6559169 -235.20116 0 236100 -235.20117 -235.20117 3.1065512 1.8826284 1.8564155 5.5806098 -235.20117 0 236200 -235.20118 -235.20118 -3.0512783 -3.9403228 -3.9668403 -1.2466718 -235.20118 0 236300 -235.20124 -235.20124 0.57024981 -0.1799 -0.19777851 2.088428 -235.20124 0 236400 -235.20126 -235.20126 -3.2848846 -3.7704895 -2.2500518 -3.8341126 -235.20126 0 236500 -235.20126 -235.20126 -0.39322991 -0.6111565 0.00612701 -0.57466023 -235.20126 0 236600 -235.20126 -235.20126 -0.0068390153 -0.011874017 -0.0015921967 -0.0070508321 -235.20126 0 236700 -235.20126 -235.20126 0.00077160577 0.0015088216 0.0025952742 -0.0017892785 -235.20126 0 236800 -235.20126 -235.20126 9.9692167e-05 0.00011349543 -7.7008448e-05 0.00026258952 -235.20126 0 236900 -235.20126 -235.20126 2.4664166e-05 2.3803841e-06 5.7659234e-05 1.3952881e-05 -235.20126 0 236911 -235.20126 -235.20126 -9.4564559e-05 -0.00010808473 -0.00014298402 -3.2624931e-05 -235.20126 0 Loop time of 1.42364 on 1 procs for 1362 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200114538 -235.201262152 -235.201262152 Force two-norm initial, final = 0.857192 4.78424e-07 Force max component initial, final = 0.633975 3.07416e-07 Final line search alpha, max atom move = 1 3.07416e-07 Iterations, force evaluations = 1362 2723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58875 | 0.58875 | 0.58875 | 0.0 | 41.36 Neigh | 0.56716 | 0.56716 | 0.56716 | 0.0 | 39.84 Comm | 0.068878 | 0.068878 | 0.068878 | 0.0 | 4.84 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.10 Other | | 0.1971 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1412 Dangerous builds = 1338 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236911 -235.19646 -235.19646 -256.85143 -205.95 -222.04061 -342.56367 -235.19646 0 237000 -235.19753 -235.19753 25.171019 22.539233 22.50368 30.470145 -235.19753 0 237100 -235.1978 -235.1978 -14.632078 -18.572389 -18.838221 -6.4856231 -235.1978 0 237200 -235.19789 -235.19789 -5.4519888 -2.542941 -2.3926379 -11.420387 -235.19789 0 237300 -235.19793 -235.19793 5.3284097 3.5380264 3.4565922 8.9906105 -235.19793 0 237400 -235.19795 -235.19795 -5.6473292 -6.9695846 -7.0622665 -2.9101365 -235.19795 0 237500 -235.19797 -235.19797 -2.3361659 -0.60626868 -0.51361259 -5.8886164 -235.19797 0 237600 -235.19799 -235.19799 3.1518522 1.8780392 1.8164224 5.761095 -235.19799 0 237700 -235.19809 -235.19809 -0.014677745 0.5938371 4.2182991 -4.8561694 -235.19809 0 237800 -235.19811 -235.19811 -0.11295994 -0.17237615 -0.15107028 -0.015433389 -235.19811 0 237900 -235.19811 -235.19811 0.070098278 0.061539167 0.043575903 0.10517976 -235.19811 0 238000 -235.19811 -235.19811 0.0023014064 0.083434946 0.042415541 -0.11894627 -235.19811 0 238100 -235.19811 -235.19811 -0.0036076788 0.0072682042 -0.0095498641 -0.0085413765 -235.19811 0 Loop time of 1.25236 on 1 procs for 1189 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196461116 -235.198107518 -235.198107518 Force two-norm initial, final = 0.986427 3.97069e-05 Force max component initial, final = 0.736443 2.05259e-05 Final line search alpha, max atom move = 1 2.05259e-05 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55541 | 0.55541 | 0.55541 | 0.0 | 44.35 Neigh | 0.52527 | 0.52527 | 0.52527 | 0.0 | 41.94 Comm | 0.076849 | 0.076849 | 0.076849 | 0.0 | 6.14 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.09 Other | | 0.09352 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1462 Dangerous builds = 1395 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238100 -235.1933 -235.1933 -268.77949 -207.03947 -234.04832 -365.2507 -235.1933 0 238200 -235.19457 -235.19457 -5.7718199 -18.79707 -20.205347 21.686956 -235.19457 0 238300 -235.19493 -235.19493 4.6695353 10.246022 10.900258 -7.1376734 -235.19493 0 238400 -235.19505 -235.19505 -7.815475 -6.9780806 -6.9288078 -9.5395365 -235.19505 0 238500 -235.1951 -235.1951 -2.7649235 -6.0621808 -6.4345142 4.2019244 -235.1951 0 238600 -235.19513 -235.19513 2.7715849 4.5012605 4.7126251 -0.8991309 -235.19513 0 238700 -235.19516 -235.19516 -5.1921384 -4.5331493 -4.4908726 -6.5523934 -235.19516 0 238800 -235.19517 -235.19517 -1.9183275 -4.006443 -4.2451133 2.4965736 -235.19517 0 238900 -235.19531 -235.19531 -1.0084234 -0.51760945 -0.48781155 -2.0198491 -235.19531 0 239000 -235.19533 -235.19533 -2.2142455 -4.3272519 0.64681545 -2.9623 -235.19533 0 239100 -235.19533 -235.19533 -0.016942062 0.0037013645 0.043292235 -0.097819786 -235.19533 0 239200 -235.19533 -235.19533 -0.0064662398 0.068257831 -0.064714664 -0.022941887 -235.19533 0 239300 -235.19533 -235.19533 0.0086549294 0.007303725 0.021030531 -0.0023694676 -235.19533 0 239400 -235.19533 -235.19533 0.0068344217 0.007507183 0.0074820854 0.0055139967 -235.19533 0 239500 -235.19533 -235.19533 0.012097075 0.01255144 0.0066109855 0.0171288 -235.19533 0 239573 -235.19533 -235.19533 -4.0691735e-05 0.00016072304 0.00024814868 -0.00053094692 -235.19533 0 Loop time of 0.953124 on 1 procs for 1473 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193300446 -235.195331211 -235.195331211 Force two-norm initial, final = 1.03678 2.44981e-06 Force max component initial, final = 0.784961 1.14095e-06 Final line search alpha, max atom move = 0.5 5.70477e-07 Iterations, force evaluations = 1473 2944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38661 | 0.38661 | 0.38661 | 0.0 | 40.56 Neigh | 0.39914 | 0.39914 | 0.39914 | 0.0 | 41.88 Comm | 0.078122 | 0.078122 | 0.078122 | 0.0 | 8.20 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.14 Other | | 0.08767 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1516 Dangerous builds = 1458 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239573 -235.19134 -235.19134 -262.0951 -188.71255 -228.62813 -368.94462 -235.19134 0 239600 -235.19211 -235.19211 -47.253985 -57.549505 -59.514238 -24.698213 -235.19211 0 239700 -235.19296 -235.19296 -16.132194 -6.4002899 -5.0678687 -36.928425 -235.19296 0 239800 -235.1933 -235.1933 13.567638 8.6898376 8.1928227 23.820255 -235.1933 0 239900 -235.19345 -235.19345 -13.496882 -16.514582 -17.06755 -6.9085121 -235.19345 0 240000 -235.19354 -235.19354 -5.6251601 -2.1491827 -1.7181092 -13.008188 -235.19354 0 240100 -235.1936 -235.1936 5.9180456 3.6098032 3.3746834 10.76965 -235.1936 0 240200 -235.19364 -235.19364 -7.202915 -8.8244765 -9.1164109 -3.6678577 -235.19364 0 240300 -235.19376 -235.19376 -3.4609736 -2.604829 -2.5355618 -5.2425299 -235.19376 0 240400 -235.19377 -235.19377 -1.4768521 -3.0615577 -3.290361 1.9213624 -235.19377 0 240500 -235.19378 -235.19378 2.8783737 3.4636765 3.5703623 1.6010821 -235.19378 0 240600 -235.19378 -235.19378 -2.663272 -1.8827023 -1.8093652 -4.2977486 -235.19378 0 240700 -235.19386 -235.19386 -9.4001572 -9.8389692 -9.910475 -8.4510276 -235.19386 0 240800 -235.19388 -235.19388 -0.33491221 -0.78062409 -0.23481686 0.010704314 -235.19388 0 240900 -235.19389 -235.19389 0.10273056 0.11164713 0.24407797 -0.047533411 -235.19389 0 241000 -235.19389 -235.19389 0.049249653 0.041708862 0.058910869 0.047129228 -235.19389 0 241100 -235.19389 -235.19389 -0.054259302 -0.062440472 -0.054246409 -0.046091026 -235.19389 0 241200 -235.19389 -235.19389 -0.0066153324 -0.008912468 -0.0070197542 -0.0039137749 -235.19389 0 241265 -235.19389 -235.19389 0.00012180514 0.00065550404 -0.00028647079 -3.6178379e-06 -235.19389 0 Loop time of 1.64993 on 1 procs for 1692 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191340696 -235.193888764 -235.193888764 Force two-norm initial, final = 1.02086 3.26231e-06 Force max component initial, final = 0.79262 1.40761e-06 Final line search alpha, max atom move = 1 1.40761e-06 Iterations, force evaluations = 1692 3384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57261 | 0.57261 | 0.57261 | 0.0 | 34.70 Neigh | 0.76754 | 0.76754 | 0.76754 | 0.0 | 46.52 Comm | 0.11887 | 0.11887 | 0.11887 | 0.0 | 7.20 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.02 Modify | 0.0016723 | 0.0016723 | 0.0016723 | 0.0 | 0.10 Other | | 0.1889 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 2076 Dangerous builds = 1956 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241265 -235.1968 -235.1968 -293.82995 -193.00555 -228.26308 -460.22122 -235.1968 0 241300 -235.20243 -235.20243 -1.581156 2.5389586 3.5496363 -10.832063 -235.20243 0 241400 -235.20333 -235.20333 -3.6390337 -3.4668776 -3.805029 -3.6451944 -235.20333 0 241500 -235.20336 -235.20336 -0.85403509 -0.82670821 -0.78248876 -0.9529083 -235.20336 0 241600 -235.20337 -235.20337 0.0052403557 -0.24786515 0.2530025 0.010583725 -235.20337 0 241700 -235.20337 -235.20337 -0.47032895 -0.43813865 -0.45093451 -0.5219137 -235.20337 0 241800 -235.20337 -235.20337 0.0063992139 0.011368462 -0.0055105476 0.013339727 -235.20337 0 241900 -235.20337 -235.20337 0.0038643312 7.8108402e-06 -0.0031067582 0.014691941 -235.20337 0 242000 -235.20337 -235.20337 0.0011040749 -0.0085263589 -0.0091243017 0.020962885 -235.20337 0 242070 -235.20337 -235.20337 -0.012482517 -0.010717907 -0.019459803 -0.0072698392 -235.20337 0 Loop time of 0.348727 on 1 procs for 805 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19679588 -235.20336775 -235.20336775 Force two-norm initial, final = 1.18681 5.03235e-05 Force max component initial, final = 0.988334 4.17629e-05 Final line search alpha, max atom move = 1 4.17629e-05 Iterations, force evaluations = 805 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23126 | 0.23126 | 0.23126 | 0.0 | 66.32 Neigh | 0.052875 | 0.052875 | 0.052875 | 0.0 | 15.16 Comm | 0.017464 | 0.017464 | 0.017464 | 0.0 | 5.01 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.04 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.23 Other | | 0.0462 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 244 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242070 -235.22335 -235.22335 -266.81387 -141.33032 -199.82352 -459.28778 -235.22335 0 242100 -235.22564 -235.22564 -82.795224 -74.377397 -73.604738 -100.40354 -235.22564 0 242200 -235.22839 -235.22839 -17.947721 -36.880665 -42.73813 25.775631 -235.22839 0 242300 -235.2295 -235.2295 13.601279 22.12623 25.022997 -6.3453895 -235.2295 0 242400 -235.23003 -235.23003 -22.597466 -19.802104 -19.296701 -28.693594 -235.23003 0 242500 -235.23031 -235.23031 -6.8541761 -13.634323 -15.796157 8.8679522 -235.23031 0 242600 -235.23047 -235.23047 5.9638271 9.4917755 10.704547 -2.3048412 -235.23047 0 242700 -235.23059 -235.23059 -11.786022 -10.439121 -10.191632 -14.727312 -235.23059 0 242800 -235.23072 -235.23072 -10.027412 -12.26271 -13.099334 -4.7201931 -235.23072 0 242900 -235.23077 -235.23077 -4.7141213 -1.9864851 -1.199652 -10.956227 -235.23077 0 243000 -235.23082 -235.23082 5.3372477 3.1615543 2.5742151 10.275974 -235.23082 0 243100 -235.23086 -235.23086 -7.6617338 -9.2229315 -9.819513 -3.9427568 -235.23086 0 243200 -235.23089 -235.23089 -3.6326768 -1.5206712 -0.91191902 -8.4654401 -235.23089 0 243300 -235.23092 -235.23092 4.2267126 2.4663323 1.9867127 8.2270928 -235.23092 0 243400 -235.23094 -235.23094 -6.2257835 -7.4812018 -7.961957 -3.2341918 -235.23094 0 243500 -235.23096 -235.23096 -3.0900441 -1.2709792 -0.74574141 -7.2534118 -235.23096 0 243600 -235.23098 -235.23098 3.7344032 2.398859 2.041007 6.7633435 -235.23098 0 243700 -235.231 -235.231 -5.1826465 -6.1781434 -6.5630433 -2.8067528 -235.231 0 243800 -235.23102 -235.23102 -2.5111201 -0.91566797 -0.45201455 -6.1656778 -235.23102 0 243900 -235.23103 -235.23103 3.1851825 1.969327 1.6392092 5.9470113 -235.23103 0 244000 -235.23105 -235.23105 -4.485411 -5.349028 -5.6827821 -2.4244229 -235.23105 0 244100 -235.23106 -235.23106 -1.9876649 -0.59495739 -0.18717309 -5.1808641 -235.23106 0 244200 -235.23107 -235.23107 2.8465731 1.7306684 1.425828 5.3832229 -235.23107 0 244300 -235.23108 -235.23108 -3.9306517 -4.7027072 -4.9999156 -2.0893324 -235.23108 0 244400 -235.23109 -235.23109 -1.6198489 -0.37161806 -0.0037256983 -4.484203 -235.23109 0 244500 -235.2311 -235.2311 2.775322 1.7831531 1.5152323 5.0275804 -235.2311 0 244600 -235.23111 -235.23111 -3.3382754 -4.0764069 -4.3545001 -1.5839191 -235.23111 0 244700 -235.23112 -235.23112 -1.3365367 -0.17438409 0.1706747 -4.0059007 -235.23112 0 244800 -235.23113 -235.23113 2.6443209 1.7321797 1.4868264 4.7139566 -235.23113 0 244900 -235.23114 -235.23114 -2.9020762 -3.5491384 -3.7925639 -1.3645264 -235.23114 0 245000 -235.23115 -235.23115 -1.0709204 0.047473983 0.38270522 -3.6429405 -235.23115 0 245100 -235.23115 -235.23115 2.4511069 1.5698297 1.3308875 4.4526036 -235.23115 0 245200 -235.23116 -235.23116 -2.4252971 -3.044045 -3.2718136 -0.96003272 -235.23116 0 245300 -235.23117 -235.23117 -0.77791967 0.32471299 0.65929785 -3.3177698 -235.23117 0 245400 -235.23134 -235.23134 0.26978741 -0.69541037 0.4200556 1.084717 -235.23134 0 245500 -235.23134 -235.23134 -0.12275721 -0.18199611 -0.088588791 -0.09768671 -235.23134 0 245600 -235.23134 -235.23134 -0.39511435 -0.20016399 -0.59531876 -0.38986029 -235.23134 0 245700 -235.23134 -235.23134 0.012127636 0.0092966338 0.0046673186 0.022418955 -235.23134 0 245800 -235.23134 -235.23134 0.020278942 0.0082148579 0.014130936 0.038491033 -235.23134 0 245900 -235.23134 -235.23134 0.013249243 0.0093081998 0.005883789 0.024555739 -235.23134 0 246000 -235.23134 -235.23134 -3.9194684e-06 -0.00024337333 0.00010099111 0.00013062381 -235.23134 0 246060 -235.23134 -235.23134 -2.1996244e-07 6.6873096e-06 -5.0625848e-06 -2.2846122e-06 -235.23134 0 Loop time of 3.11152 on 1 procs for 3990 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.22334925 -235.231344834 -235.231344834 Force two-norm initial, final = 1.12744 1.87362e-08 Force max component initial, final = 0.985807 1.43421e-08 Final line search alpha, max atom move = 1 1.43421e-08 Iterations, force evaluations = 3990 7980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2056 | 1.2056 | 1.2056 | 0.0 | 38.75 Neigh | 1.3599 | 1.3599 | 1.3599 | 0.0 | 43.71 Comm | 0.21467 | 0.21467 | 0.21467 | 0.0 | 6.90 Output | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.02 Modify | 0.0036995 | 0.0036995 | 0.0036995 | 0.0 | 0.12 Other | | 0.3269 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 5516 Dangerous builds = 4968 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246060 -235.27013 -235.27013 -260.12245 -117.5348 -186.2403 -476.59224 -235.27013 0 246100 -235.27782 -235.27782 8.2734724 13.107454 16.994735 -5.2817722 -235.27782 0 246200 -235.27793 -235.27793 -11.870962 -10.778979 -10.294418 -14.539487 -235.27793 0 246300 -235.27801 -235.27801 -5.2739022 -9.1110244 -11.759957 5.0492751 -235.27801 0 246400 -235.27808 -235.27808 4.2160142 5.9439396 7.1989094 -0.49480629 -235.27808 0 246500 -235.27815 -235.27815 -8.3203532 -7.570245 -7.2382915 -10.152523 -235.27815 0 246600 -235.27819 -235.27819 -3.887555 -6.6887303 -8.6317346 3.6577999 -235.27819 0 246700 -235.27822 -235.27822 3.1821133 4.4708814 5.4069643 -0.33150589 -235.27822 0 246800 -235.27826 -235.27826 -6.4148694 -5.7751544 -5.47687 -7.9925838 -235.27826 0 246900 -235.27829 -235.27829 -2.9404555 -5.1349719 -6.6600312 2.9736367 -235.27829 0 247000 -235.27831 -235.27831 2.6020101 3.7093323 4.5108016 -0.41410376 -235.27831 0 247100 -235.27833 -235.27833 -5.2364585 -4.7050318 -4.4546077 -6.5497359 -235.27833 0 247200 -235.27851 -235.27851 -2.8773668 -2.3895306 -2.1196091 -4.1229609 -235.27851 0 247300 -235.27867 -235.27867 0.43819212 0.29561851 0.20594371 0.81301414 -235.27867 0 247400 -235.27868 -235.27868 1.34285 2.7483643 -2.239532 3.5197176 -235.27868 0 247500 -235.27868 -235.27868 -0.34436343 -1.1239287 -0.57719879 0.66803716 -235.27868 0 247600 -235.27868 -235.27868 0.69233811 0.17382705 0.31585134 1.5873359 -235.27868 0 247700 -235.27868 -235.27868 0.081790766 0.10131301 0.099314634 0.044744655 -235.27868 0 247800 -235.27868 -235.27868 0.0048043032 -0.0040663362 0.0015606092 0.016918637 -235.27868 0 247900 -235.27868 -235.27868 0.0024500053 0.0014642127 0.0032964481 0.0025893551 -235.27868 0 247955 -235.27868 -235.27868 -0.0051005082 -0.0055426974 -0.0055386915 -0.0042201357 -235.27868 0 Loop time of 1.42132 on 1 procs for 1895 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.270125401 -235.278683141 -235.278683141 Force two-norm initial, final = 1.13999 2.06826e-05 Force max component initial, final = 1.02236 1.18785e-05 Final line search alpha, max atom move = 1 1.18785e-05 Iterations, force evaluations = 1895 3790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65081 | 0.65081 | 0.65081 | 0.0 | 45.79 Neigh | 0.56269 | 0.56269 | 0.56269 | 0.0 | 39.59 Comm | 0.083379 | 0.083379 | 0.083379 | 0.0 | 5.87 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.02 Modify | 0.0016406 | 0.0016406 | 0.0016406 | 0.0 | 0.12 Other | | 0.1225 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 2054 Dangerous builds = 1827 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247955 -235.3273 -235.3273 -194.48558 -71.325449 -130.36268 -381.7686 -235.3273 0 248000 -235.32962 -235.32962 -27.42572 -47.041875 -65.243142 30.007858 -235.32962 0 248100 -235.33097 -235.33097 14.050509 19.219617 24.708936 -1.7770264 -235.33097 0 248200 -235.33138 -235.33138 -18.671074 -17.048621 -16.01837 -22.94623 -235.33138 0 248300 -235.33155 -235.33155 -6.7372586 -11.081727 -15.676934 6.5468855 -235.33155 0 248400 -235.33166 -235.33166 4.8237873 6.4555188 8.3197548 -0.30391166 -235.33166 0 248500 -235.33172 -235.33172 -8.7316198 -8.0034471 -7.5188747 -10.672538 -235.33172 0 248600 -235.33177 -235.33177 -3.9528022 -6.4437183 -9.1104338 3.6957455 -235.33177 0 248700 -235.332 -235.332 2.8223024 1.8141324 0.9036416 5.7491332 -235.332 0 248800 -235.332 -235.332 -2.5342848 -2.9923524 -3.5238395 -1.0866624 -235.332 0 248900 -235.33201 -235.33201 -0.80877153 0.29462257 1.356126 -4.0770631 -235.33201 0 249000 -235.33209 -235.33209 -1.0631391 -0.69489046 -0.36641722 -2.1281096 -235.33209 0 249100 -235.33212 -235.33212 -0.66768759 2.5595719 -3.5635065 -0.99912817 -235.33212 0 249200 -235.33212 -235.33212 -0.037169626 0.1149 -0.011759395 -0.21464948 -235.33212 0 249300 -235.33212 -235.33212 -0.05641215 -0.053251687 -0.079218092 -0.036766671 -235.33212 0 249400 -235.33212 -235.33212 0.030742897 0.013437728 0.0085008578 0.070290105 -235.33212 0 249458 -235.33212 -235.33212 0.0024956316 0.0039762429 0.0095243104 -0.0060136584 -235.33212 0 Loop time of 0.861977 on 1 procs for 1503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.327297497 -235.332120261 -235.332120261 Force two-norm initial, final = 0.889899 3.56923e-05 Force max component initial, final = 0.818501 2.04144e-05 Final line search alpha, max atom move = 1 2.04144e-05 Iterations, force evaluations = 1503 3006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36208 | 0.36208 | 0.36208 | 0.0 | 42.01 Neigh | 0.35874 | 0.35874 | 0.35874 | 0.0 | 41.62 Comm | 0.057669 | 0.057669 | 0.057669 | 0.0 | 6.69 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.03 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.16 Other | | 0.08185 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1778 Dangerous builds = 1582 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249458 -235.37689 -235.37689 -149.43522 -63.380978 -81.900082 -303.02459 -235.37689 0 249500 -235.37826 -235.37826 -24.347683 -13.475889 -3.0610446 -56.506116 -235.37826 0 249600 -235.37917 -235.37917 16.908424 10.953849 5.0227274 34.748697 -235.37917 0 249700 -235.37945 -235.37945 -16.72782 -19.124062 -22.50363 -8.5557687 -235.37945 0 249800 -235.37956 -235.37956 -5.1747802 -2.9222991 -0.43888451 -12.163157 -235.37956 0 249900 -235.37963 -235.37963 5.4928367 3.489188 1.3556443 11.633678 -235.37963 0 250000 -235.37968 -235.37968 -7.8583316 -8.9774024 -10.586894 -4.0106983 -235.37968 0 250100 -235.37971 -235.37971 -2.879163 -1.6173051 -0.20572027 -6.8144637 -235.37971 0 250200 -235.37981 -235.37981 2.4346199 3.3566842 4.5903956 -0.64322014 -235.37981 0 250300 -235.37992 -235.37992 10.366922 13.993355 5.6946354 11.412777 -235.37992 0 250400 -235.37994 -235.37994 -0.14975559 -0.060713926 -0.24695379 -0.14159904 -235.37994 0 250500 -235.37994 -235.37994 0.18595067 0.21797591 0.44580782 -0.10593173 -235.37994 0 250600 -235.37994 -235.37994 0.056804308 -0.032571774 0.014732023 0.18825268 -235.37994 0 250700 -235.37994 -235.37994 -0.0075698788 -0.0096216184 -0.0079503322 -0.0051376856 -235.37994 0 250800 -235.37994 -235.37994 -0.00057160148 0.00020115389 -8.4681892e-05 -0.0018312764 -235.37994 0 250900 -235.37994 -235.37994 0.00025362904 0.00071722061 2.3426918e-05 2.0239601e-05 -235.37994 0 250956 -235.37994 -235.37994 -9.0993766e-06 -2.9615984e-05 6.1998786e-05 -5.9680932e-05 -235.37994 0 Loop time of 1.59008 on 1 procs for 1498 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.376889467 -235.379940423 -235.379940423 Force two-norm initial, final = 0.695735 2.56343e-07 Force max component initial, final = 0.649435 1.32828e-07 Final line search alpha, max atom move = 1 1.32828e-07 Iterations, force evaluations = 1498 2996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68965 | 0.68965 | 0.68965 | 0.0 | 43.37 Neigh | 0.57166 | 0.57166 | 0.57166 | 0.0 | 35.95 Comm | 0.15763 | 0.15763 | 0.15763 | 0.0 | 9.91 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.02 Modify | 0.018117 | 0.018117 | 0.018117 | 0.0 | 1.14 Other | | 0.1527 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1352 Dangerous builds = 1196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250956 -235.41581 -235.41581 -124.56393 -89.229742 -32.470628 -251.99143 -235.41581 0 251000 -235.41697 -235.41697 -51.085811 -59.553561 -67.695896 -26.007978 -235.41697 0 251100 -235.4178 -235.4178 -12.364623 -6.7234547 -2.0434551 -28.32696 -235.4178 0 251200 -235.41804 -235.41804 9.3817902 5.902265 2.9171819 19.325924 -235.41804 0 251300 -235.41814 -235.41814 -10.751667 -12.454276 -14.29513 -5.505596 -235.41814 0 251400 -235.41819 -235.41819 -3.6778026 -2.0107168 -0.49598965 -8.5267012 -235.41819 0 251500 -235.41823 -235.41823 4.106704 2.5883882 1.228741 8.5029827 -235.41823 0 251600 -235.41825 -235.41825 -5.73576 -6.5983703 -7.5531808 -3.0557288 -235.41825 0 251700 -235.41836 -235.41836 -1.2003273 -0.72156451 -0.26838522 -2.6110322 -235.41836 0 251800 -235.41841 -235.41841 0.41866348 0.27517222 0.13860168 0.84221654 -235.41841 0 251900 -235.41843 -235.41843 -3.1606329 -3.6452076 -2.7105005 -3.1261907 -235.41843 0 252000 -235.41843 -235.41843 -0.057721367 0.055356111 -0.02968842 -0.19883179 -235.41843 0 252100 -235.41843 -235.41843 -0.0008390658 0.0010153732 0.0012387879 -0.0047713584 -235.41843 0 252200 -235.41843 -235.41843 -0.0011248186 0.0015146451 -0.0020219752 -0.0028671255 -235.41843 0 252234 -235.41843 -235.41843 -0.0014668985 -0.0019744509 -0.00053153198 -0.0018947125 -235.41843 0 Loop time of 1.28336 on 1 procs for 1278 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.415810622 -235.418427387 -235.418427387 Force two-norm initial, final = 0.586479 5.98668e-06 Force max component initial, final = 0.53991 4.22939e-06 Final line search alpha, max atom move = 1 4.22939e-06 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52371 | 0.52371 | 0.52371 | 0.0 | 40.81 Neigh | 0.52779 | 0.52779 | 0.52779 | 0.0 | 41.13 Comm | 0.062642 | 0.062642 | 0.062642 | 0.0 | 4.88 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.10 Other | | 0.1677 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1352 Dangerous builds = 1198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252234 -235.4449 -235.4449 -79.767967 -60.355916 11.497189 -190.44517 -235.4449 0 252300 -235.44683 -235.44683 -11.504658 -13.563195 -15.090491 -5.860287 -235.44683 0 252400 -235.44688 -235.44688 -4.091297 -2.1250241 -0.83186126 -9.3170058 -235.44688 0 252500 -235.44691 -235.44691 4.2913012 2.8138675 1.8331047 8.2269314 -235.44691 0 252600 -235.44701 -235.44701 -1.0070438 0.1901405 0.85959486 -4.0708667 -235.44701 0 252700 -235.44706 -235.44706 -0.16274225 -0.46376984 -0.34108323 0.31662632 -235.44706 0 252800 -235.44708 -235.44708 -0.13061246 -0.19304309 -0.14679846 -0.051995831 -235.44708 0 252900 -235.44708 -235.44708 0.10941907 -0.035569486 0.092079613 0.27174709 -235.44708 0 253000 -235.44708 -235.44708 -0.023781061 -0.047226153 -0.06473394 0.04061691 -235.44708 0 253100 -235.44708 -235.44708 -0.018566577 -0.02232258 -0.022024736 -0.011352416 -235.44708 0 253200 -235.44708 -235.44708 -0.052761464 -0.069527569 -0.065409627 -0.023347198 -235.44708 0 253300 -235.44708 -235.44708 -0.15633758 -0.12436929 -0.24209678 -0.10254667 -235.44708 0 253400 -235.44708 -235.44708 0.010324214 0.009793845 0.013202146 0.0079766497 -235.44708 0 253500 -235.44708 -235.44708 0.0054616701 0.0035007244 0.0039849072 0.0088993789 -235.44708 0 253600 -235.44708 -235.44708 0.0021521112 0.0035431158 0.0034812013 -0.0005679834 -235.44708 0 253660 -235.44708 -235.44708 -0.0046771353 -0.012512506 -0.0090669464 0.0075480466 -235.44708 0 Loop time of 1.31292 on 1 procs for 1426 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.444896286 -235.447077792 -235.447077792 Force two-norm initial, final = 0.438534 3.73121e-05 Force max component initial, final = 0.407948 2.67983e-05 Final line search alpha, max atom move = 1 2.67983e-05 Iterations, force evaluations = 1426 2852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72019 | 0.72019 | 0.72019 | 0.0 | 54.85 Neigh | 0.35727 | 0.35727 | 0.35727 | 0.0 | 27.21 Comm | 0.051456 | 0.051456 | 0.051456 | 0.0 | 3.92 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.02 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.11 Other | | 0.1823 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 693 Dangerous builds = 597 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253660 -235.46418 -235.46418 -43.972374 -37.685819 34.755822 -128.98713 -235.46418 0 253700 -235.46543 -235.46543 3.0595269 5.5665366 6.5337548 -2.9217107 -235.46543 0 253800 -235.46549 -235.46549 -6.9949824 -6.3006793 -6.064568 -8.6196997 -235.46549 0 253900 -235.46551 -235.46551 -1.9109797 -3.868743 -4.6590715 2.7948753 -235.46551 0 254000 -235.46553 -235.46553 2.1657037 3.2266318 3.653151 -0.38267178 -235.46553 0 254100 -235.46561 -235.46561 -8.4090597 -6.0268457 -4.9117697 -14.288564 -235.46561 0 254200 -235.46562 -235.46562 -0.15256623 -0.060957043 -0.28979458 -0.10694706 -235.46562 0 254300 -235.46562 -235.46562 0.013332919 -0.092035997 0.11776425 0.014270505 -235.46562 0 254400 -235.46562 -235.46562 0.013218795 0.0013656869 0.022363088 0.015927612 -235.46562 0 254500 -235.46562 -235.46562 0.0085129781 0.005598151 0.014404517 0.0055362662 -235.46562 0 254522 -235.46562 -235.46562 0.0080245298 0.0013272052 0.0073294859 0.015416898 -235.46562 0 Loop time of 0.541588 on 1 procs for 862 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.464175071 -235.465623647 -235.465623647 Force two-norm initial, final = 0.305932 4.88883e-05 Force max component initial, final = 0.276261 3.3033e-05 Final line search alpha, max atom move = 1 3.3033e-05 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2726 | 0.2726 | 0.2726 | 0.0 | 50.33 Neigh | 0.16329 | 0.16329 | 0.16329 | 0.0 | 30.15 Comm | 0.043422 | 0.043422 | 0.043422 | 0.0 | 8.02 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.15 Other | | 0.06127 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 732 Dangerous builds = 648 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254522 -235.47274 -235.47274 -3.6338245 -19.893782 47.188288 -38.19598 -235.47274 0 254600 -235.47297 -235.47297 -0.55834705 -0.78778698 -0.31892684 -0.56832733 -235.47297 0 254700 -235.47298 -235.47298 0.015797973 0.046951152 -0.089797724 0.090240491 -235.47298 0 254800 -235.47298 -235.47298 0.011687318 0.023342875 0.029464742 -0.017745664 -235.47298 0 254900 -235.47298 -235.47298 -0.00078960322 -0.0048170689 0.0013749958 0.0010732634 -235.47298 0 255000 -235.47298 -235.47298 0.00019694578 -0.00074035958 0.0024345343 -0.0011033374 -235.47298 0 255050 -235.47298 -235.47298 -0.00051873995 0.00045629725 -0.0012772158 -0.00073530135 -235.47298 0 Loop time of 0.298017 on 1 procs for 528 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.472737023 -235.472976112 -235.472976112 Force two-norm initial, final = 0.139732 3.47023e-06 Force max component initial, final = 0.101057 2.73425e-06 Final line search alpha, max atom move = 1 2.73425e-06 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21652 | 0.21652 | 0.21652 | 0.0 | 72.65 Neigh | 0.025247 | 0.025247 | 0.025247 | 0.0 | 8.47 Comm | 0.0094874 | 0.0094874 | 0.0094874 | 0.0 | 3.18 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.19 Other | | 0.04611 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 60 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255050 -235.47079 -235.47079 37.453397 0.29500536 48.58516 63.480025 -235.47079 0 255100 -235.47092 -235.47092 -4.0976301 -9.9792725 -8.9814445 6.6678267 -235.47092 0 255200 -235.47098 -235.47098 2.4585255 4.6868671 4.4052104 -1.7165009 -235.47098 0 255300 -235.471 -235.471 -4.716054 -4.0716562 -4.1494272 -5.9270787 -235.471 0 255400 -235.47102 -235.47102 -1.4394644 -3.1159682 -2.9167832 1.7143582 -235.47102 0 255500 -235.47102 -235.47102 3.0205459 3.6330625 3.5549856 1.8735897 -235.47102 0 255600 -235.47106 -235.47106 -0.92013663 -2.5173131 0.65446326 -0.89756004 -235.47106 0 255700 -235.47106 -235.47106 0.022301091 0.029522321 -0.048701486 0.086082437 -235.47106 0 255800 -235.47106 -235.47106 0.0028215625 0.020471259 -0.035410572 0.023404 -235.47106 0 255900 -235.47106 -235.47106 1.1154003e-05 -1.5700163e-05 2.7092783e-05 2.206939e-05 -235.47106 0 255910 -235.47106 -235.47106 5.06664e-05 1.8577242e-05 6.78948e-05 6.5527158e-05 -235.47106 0 Loop time of 0.669243 on 1 procs for 860 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.470789078 -235.471058811 -235.471058811 Force two-norm initial, final = 0.173319 2.06348e-07 Force max component initial, final = 0.135946 1.45395e-07 Final line search alpha, max atom move = 1 1.45395e-07 Iterations, force evaluations = 860 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31455 | 0.31455 | 0.31455 | 0.0 | 47.00 Neigh | 0.2539 | 0.2539 | 0.2539 | 0.0 | 37.94 Comm | 0.033022 | 0.033022 | 0.033022 | 0.0 | 4.93 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.14 Other | | 0.0667 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 853 Dangerous builds = 761 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255910 -235.46374 -235.46374 19.363137 -4.4746937 -1.1832601 63.747366 -235.46374 0 256000 -235.46414 -235.46414 6.3399086 2.1044832 2.7543422 14.1609 -235.46414 0 256100 -235.46415 -235.46415 -0.074957105 -0.055937843 -0.011965929 -0.15696754 -235.46415 0 256200 -235.46415 -235.46415 0.026943356 0.02928778 0.010936824 0.040605464 -235.46415 0 256300 -235.46415 -235.46415 -0.0010518237 -0.0017867761 0.002579048 -0.0039477428 -235.46415 0 256400 -235.46415 -235.46415 -0.0062165028 -0.0083567112 -0.0060641232 -0.004228674 -235.46415 0 256500 -235.46415 -235.46415 -0.0061893642 -0.01114462 -0.0015054511 -0.0059180213 -235.46415 0 256550 -235.46415 -235.46415 -0.0020933446 -0.0029566153 -0.0015951378 -0.0017282806 -235.46415 0 Loop time of 0.24301 on 1 procs for 640 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.463741743 -235.464148953 -235.464148953 Force two-norm initial, final = 0.142355 1.21398e-05 Force max component initial, final = 0.136532 6.33326e-06 Final line search alpha, max atom move = 1 6.33326e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16343 | 0.16343 | 0.16343 | 0.0 | 67.25 Neigh | 0.028086 | 0.028086 | 0.028086 | 0.0 | 11.56 Comm | 0.013004 | 0.013004 | 0.013004 | 0.0 | 5.35 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.07 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.26 Other | | 0.0377 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 134 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256550 -235.45642 -235.45642 68.008382 14.361863 53.178206 136.48508 -235.45642 0 256600 -235.45748 -235.45748 -3.6356448 -5.5958027 -5.4688627 0.15773114 -235.45748 0 256700 -235.45754 -235.45754 0.35747187 0.44353363 0.40614534 0.22273665 -235.45754 0 256800 -235.45755 -235.45755 -0.30654492 -0.10518073 -0.90151046 0.087056423 -235.45755 0 256900 -235.45755 -235.45755 0.012408044 0.023193075 0.0078621478 0.0061689087 -235.45755 0 257000 -235.45755 -235.45755 -0.0028908391 -0.0036739254 -0.0014820133 -0.0035165784 -235.45755 0 257100 -235.45755 -235.45755 -0.033556739 -0.047274909 -0.015157988 -0.038237319 -235.45755 0 257200 -235.45755 -235.45755 -0.00078212467 -0.0015885523 -0.0012422286 0.00048440695 -235.45755 0 257262 -235.45755 -235.45755 0.00023156171 -0.00046637504 0.00091651869 0.00024454147 -235.45755 0 Loop time of 0.598189 on 1 procs for 712 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.456417615 -235.457546644 -235.457546644 Force two-norm initial, final = 0.322076 3.94938e-06 Force max component initial, final = 0.292332 1.96332e-06 Final line search alpha, max atom move = 0.5 9.81662e-07 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37089 | 0.37089 | 0.37089 | 0.0 | 62.00 Neigh | 0.10536 | 0.10536 | 0.10536 | 0.0 | 17.61 Comm | 0.049169 | 0.049169 | 0.049169 | 0.0 | 8.22 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.12 Other | | 0.07195 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 118 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257262 -235.44579 -235.44579 17.667712 -38.81674 27.471203 64.348673 -235.44579 0 257300 -235.44608 -235.44608 -6.3931035 -6.0338413 -7.7185815 -5.4268876 -235.44608 0 257400 -235.4461 -235.4461 -0.42821152 -1.3521427 1.1848111 -1.117303 -235.4461 0 257500 -235.4461 -235.4461 -0.34108756 -0.25600326 -0.47761154 -0.28964788 -235.4461 0 257600 -235.4461 -235.4461 0.0086402047 -0.0014613331 0.017348613 0.010033334 -235.4461 0 257700 -235.4461 -235.4461 0.0038405561 0.00090437419 -0.0085370435 0.019154338 -235.4461 0 257800 -235.4461 -235.4461 0.00617671 0.012045325 0.0064140985 7.0706688e-05 -235.4461 0 257900 -235.4461 -235.4461 0.016544958 0.0098343612 0.01926544 0.020535073 -235.4461 0 257909 -235.4461 -235.4461 -0.0037685512 -0.002820707 -0.0014822285 -0.0070027179 -235.4461 0 Loop time of 0.289366 on 1 procs for 647 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.445785048 -235.446098149 -235.446098149 Force two-norm initial, final = 0.175393 2.14272e-05 Force max component initial, final = 0.137845 1.49979e-05 Final line search alpha, max atom move = 1 1.49979e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19259 | 0.19259 | 0.19259 | 0.0 | 66.56 Neigh | 0.047356 | 0.047356 | 0.047356 | 0.0 | 16.37 Comm | 0.012252 | 0.012252 | 0.012252 | 0.0 | 4.23 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.23 Other | | 0.03638 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 100 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257909 -235.42656 -235.42656 -31.478639 -95.95467 2.3986965 -0.87994503 -235.42656 0 258000 -235.42663 -235.42663 -1.8122934 -4.1468099 -3.2104951 1.9204246 -235.42663 0 258100 -235.42664 -235.42664 0.050711365 0.037874052 0.044803493 0.069456551 -235.42664 0 258200 -235.42664 -235.42664 0.017411138 0.019125507 0.017893134 0.015214774 -235.42664 0 258300 -235.42664 -235.42664 1.656919e-05 4.4112651e-05 1.9875048e-05 -1.4280129e-05 -235.42664 0 258400 -235.42664 -235.42664 -1.9216764e-05 -1.4054148e-05 -2.4525214e-05 -1.907093e-05 -235.42664 0 258436 -235.42664 -235.42664 -6.8234668e-08 7.7580528e-09 -1.9602147e-07 -1.6440593e-08 -235.42664 0 Loop time of 0.239575 on 1 procs for 527 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 = -235.426557781 -235.426642969 -235.426642969 Force two-norm initial, final = 0.206119 5.49879e-10 Force max component initial, final = 0.205554 4.1977e-10 Final line search alpha, max atom move = 1 4.1977e-10 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12897 | 0.12897 | 0.12897 | 0.0 | 53.83 Neigh | 0.065028 | 0.065028 | 0.065028 | 0.0 | 27.14 Comm | 0.014506 | 0.014506 | 0.014506 | 0.0 | 6.05 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.05 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.22 Other | | 0.03045 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 274 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258436 -235.39851 -235.39851 -46.67391 -116.36247 -9.0291948 -14.630066 -235.39851 0 258500 -235.39859 -235.39859 -2.4163314 -0.20431026 -1.3125828 -5.7321011 -235.39859 0 258600 -235.3986 -235.3986 0.7084187 -0.49792257 0.11007703 2.5131016 -235.3986 0 258700 -235.3986 -235.3986 -0.11395594 0.1852956 -0.18619086 -0.34097254 -235.3986 0 258800 -235.3986 -235.3986 0.012808791 0.0088767975 0.016944618 0.012604959 -235.3986 0 258900 -235.3986 -235.3986 -0.00023396566 -0.0066020934 0.0028605114 0.003039685 -235.3986 0 259000 -235.3986 -235.3986 4.0915494e-05 -8.6178978e-06 4.5914183e-05 8.5450196e-05 -235.3986 0 259100 -235.3986 -235.3986 1.8776454e-06 2.0539686e-06 1.7080525e-06 1.8709151e-06 -235.3986 0 259200 -235.3986 -235.3986 1.4924716e-09 5.380011e-10 1.2788905e-09 2.6605233e-09 -235.3986 0 259213 -235.3986 -235.3986 2.41142e-09 2.5904031e-09 1.0099858e-09 3.6338712e-09 -235.3986 0 Loop time of 0.431527 on 1 procs for 777 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.398509973 -235.398604702 -235.398604702 Force two-norm initial, final = 0.252308 1.74318e-11 Force max component initial, final = 0.249254 7.78197e-12 Final line search alpha, max atom move = 1 7.78197e-12 Iterations, force evaluations = 777 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28855 | 0.28855 | 0.28855 | 0.0 | 66.87 Neigh | 0.059032 | 0.059032 | 0.059032 | 0.0 | 13.68 Comm | 0.029261 | 0.029261 | 0.029261 | 0.0 | 6.78 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.16 Other | | 0.05384 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 276 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259213 -235.36485 -235.36485 -32.102012 -94.129663 -18.652102 16.475727 -235.36485 0 259300 -235.36506 -235.36506 0.13611712 -0.47451207 1.1061801 -0.22331667 -235.36506 0 259400 -235.36506 -235.36506 0.0012259052 -0.0085182524 -0.0037499833 0.015945951 -235.36506 0 259500 -235.36506 -235.36506 -0.024682767 -0.025820844 -0.026847567 -0.02137989 -235.36506 0 259600 -235.36506 -235.36506 -0.00052446829 0.0016775787 -0.0012031344 -0.0020478492 -235.36506 0 259700 -235.36506 -235.36506 -0.00025864319 -0.0011636602 -0.0025881902 0.0029759208 -235.36506 0 259800 -235.36506 -235.36506 -0.00021383394 -0.00031142042 -0.00021112409 -0.00011895732 -235.36506 0 259894 -235.36506 -235.36506 -7.3388444e-05 0.00020483742 -3.3072833e-05 -0.00039192992 -235.36506 0 Loop time of 0.317951 on 1 procs for 681 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.36484509 -235.365064958 -235.365064958 Force two-norm initial, final = 0.210965 1.129e-06 Force max component initial, final = 0.20161 8.39215e-07 Final line search alpha, max atom move = 1 8.39215e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23695 | 0.23695 | 0.23695 | 0.0 | 74.52 Neigh | 0.0077865 | 0.0077865 | 0.0077865 | 0.0 | 2.45 Comm | 0.023266 | 0.023266 | 0.023266 | 0.0 | 7.32 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.03 Modify | 0.012868 | 0.012868 | 0.012868 | 0.0 | 4.05 Other | | 0.03698 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 44 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259894 -235.33375 -235.33375 29.030189 -3.9867882 -10.392797 101.47015 -235.33375 0 259900 -235.33391 -235.33391 -54.630781 -133.5027 -67.262082 36.872443 -235.33391 0 260000 -235.33456 -235.33456 9.3199127 15.07752 11.437727 1.4444914 -235.33456 0 260100 -235.3347 -235.3347 -10.478119 -9.0005649 -9.8793071 -12.554485 -235.3347 0 260200 -235.33476 -235.33476 -4.0784633 -9.1398443 -6.1174568 3.021911 -235.33476 0 260300 -235.33485 -235.33485 6.4664785 5.6186164 2.4353412 11.345478 -235.33485 0 260400 -235.33487 -235.33487 -0.59721422 -1.346592 0.65873659 -1.1037872 -235.33487 0 260500 -235.33487 -235.33487 -0.13612202 -0.1685498 -0.049315915 -0.19050035 -235.33487 0 260600 -235.33487 -235.33487 -0.0013863107 -0.0017188167 -0.00097065962 -0.0014694557 -235.33487 0 260700 -235.33487 -235.33487 -5.1711757e-05 -6.8953243e-05 -5.6328312e-05 -2.9853715e-05 -235.33487 0 260800 -235.33487 -235.33487 -9.818285e-06 -2.7625687e-05 -1.1546455e-06 -6.7452279e-07 -235.33487 0 260846 -235.33487 -235.33487 -3.1234117e-06 -6.2767328e-06 -5.1006496e-06 2.0071473e-06 -235.33487 0 Loop time of 0.510871 on 1 procs for 952 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.333754473 -235.334874047 -235.334874047 Force two-norm initial, final = 0.228593 1.86929e-08 Force max component initial, final = 0.21732 1.34429e-08 Final line search alpha, max atom move = 1 1.34429e-08 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2788 | 0.2788 | 0.2788 | 0.0 | 54.57 Neigh | 0.1469 | 0.1469 | 0.1469 | 0.0 | 28.75 Comm | 0.029054 | 0.029054 | 0.029054 | 0.0 | 5.69 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.19 Other | | 0.05496 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 676 Dangerous builds = 589 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260846 -235.31728 -235.31728 84.624177 98.404589 -11.003919 166.47186 -235.31728 0 260900 -235.31863 -235.31863 -20.552833 -45.895346 -33.200621 17.437467 -235.31863 0 261000 -235.31923 -235.31923 10.5426 17.290187 13.89281 0.44480458 -235.31923 0 261100 -235.31946 -235.31946 -14.759064 -12.911922 -13.87213 -17.493139 -235.31946 0 261200 -235.31958 -235.31958 -30.717905 -48.630029 -40.438483 -3.0852026 -235.31958 0 261300 -235.31976 -235.31976 -2.1935261 -5.2047617 -3.870644 2.4948275 -235.31976 0 261400 -235.31978 -235.31978 2.2354567 3.5944068 3.0069836 0.10497978 -235.31978 0 261500 -235.31979 -235.31979 -3.1402946 -2.477166 -2.7694936 -4.1742241 -235.31979 0 261600 -235.31988 -235.31988 0.67343584 -2.4969365 -1.2320044 5.7492484 -235.31988 0 261700 -235.31991 -235.31991 0.1969804 0.41333664 0.32502832 -0.14742377 -235.31991 0 261800 -235.31992 -235.31992 -2.1314015 -1.2328965 -2.9772234 -2.1840846 -235.31992 0 261900 -235.31992 -235.31992 -0.0028680457 -0.021049287 0.019002028 -0.0065568783 -235.31992 0 262000 -235.31992 -235.31992 0.048954402 0.075218963 0.026474964 0.045169278 -235.31992 0 262100 -235.31992 -235.31992 0.037845347 -0.026516437 0.15723034 -0.017177863 -235.31992 0 262200 -235.31992 -235.31992 0.006030182 0.0047978442 0.0064715969 0.0068211047 -235.31992 0 262300 -235.31992 -235.31992 -0.020367152 -0.026568902 -0.025824554 -0.0087079996 -235.31992 0 262400 -235.31992 -235.31992 -0.0046252037 -0.0031714395 -0.0058806406 -0.0048235309 -235.31992 0 262500 -235.31992 -235.31992 -0.0049936266 -0.0052799145 0.0021512493 -0.011852215 -235.31992 0 262534 -235.31992 -235.31992 -0.0072289343 -0.0019147887 -0.0015863942 -0.01818562 -235.31992 0 Loop time of 1.28062 on 1 procs for 1688 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.317276712 -235.319919485 -235.319919485 Force two-norm initial, final = 0.425043 4.11274e-05 Force max component initial, final = 0.356578 3.89462e-05 Final line search alpha, max atom move = 1 3.89462e-05 Iterations, force evaluations = 1688 3376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60274 | 0.60274 | 0.60274 | 0.0 | 47.07 Neigh | 0.4397 | 0.4397 | 0.4397 | 0.0 | 34.33 Comm | 0.10245 | 0.10245 | 0.10245 | 0.0 | 8.00 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.02 Modify | 0.0015621 | 0.0015621 | 0.0015621 | 0.0 | 0.12 Other | | 0.1339 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1330 Dangerous builds = 1160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262534 -235.31819 -235.31819 25.833205 33.895791 -5.4489823 49.052808 -235.31819 0 262600 -235.31835 -235.31835 -4.6685349 -3.9524204 -4.1831575 -5.8700268 -235.31835 0 262700 -235.31837 -235.31837 -1.3359605 -3.1786411 -2.5934987 1.7642584 -235.31837 0 262800 -235.31837 -235.31837 3.9073078 3.5336043 3.6406872 4.5476319 -235.31837 0 262900 -235.31839 -235.31839 -0.073303101 0.12759823 0.046301108 -0.39380864 -235.31839 0 263000 -235.31839 -235.31839 0.016190748 -0.031777483 0.062523597 0.01782613 -235.31839 0 263100 -235.31839 -235.31839 0.023589332 0.03727635 0.022683771 0.010807875 -235.31839 0 263200 -235.31839 -235.31839 0.030155634 0.049740254 0.015779229 0.024947418 -235.31839 0 263300 -235.31839 -235.31839 0.029686737 0.036561385 0.029751434 0.022747391 -235.31839 0 263377 -235.31839 -235.31839 1.6524302e-06 -4.8413308e-05 -0.0001923429 0.00024571349 -235.31839 0 Loop time of 0.353369 on 1 procs for 843 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 = -235.318193604 -235.318391143 -235.318391143 Force two-norm initial, final = 0.131218 8.75862e-07 Force max component initial, final = 0.105101 5.26441e-07 Final line search alpha, max atom move = 1 5.26441e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18919 | 0.18919 | 0.18919 | 0.0 | 53.54 Neigh | 0.10169 | 0.10169 | 0.10169 | 0.0 | 28.78 Comm | 0.020251 | 0.020251 | 0.020251 | 0.0 | 5.73 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.04 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.21 Other | | 0.04137 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 476 Dangerous builds = 419 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263377 -235.32012 -235.32012 -23.223623 -29.841811 6.8294109 -46.658469 -235.32012 0 263400 -235.32032 -235.32032 -1.0012636 -0.86622311 -0.37230098 -1.7652668 -235.32032 0 263500 -235.32035 -235.32035 0.25473747 1.7937778 2.9729076 -4.002473 -235.32035 0 263600 -235.32036 -235.32036 -0.90472868 -0.096624487 -2.0051176 -0.61244399 -235.32036 0 263700 -235.32036 -235.32036 0.061013727 0.11708652 0.078515833 -0.012561176 -235.32036 0 263800 -235.32036 -235.32036 0.001961904 -0.00083327854 0.0010484895 0.005670501 -235.32036 0 263900 -235.32036 -235.32036 0.0085753324 0.0091883426 0.0064405689 0.010097086 -235.32036 0 263954 -235.32036 -235.32036 0.0072091559 0.005076299 0.0084271618 0.0081240069 -235.32036 0 Loop time of 0.194569 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 = -235.320117371 -235.320356907 -235.320356907 Force two-norm initial, final = 0.12256 2.7798e-05 Force max component initial, final = 0.0999776 1.80509e-05 Final line search alpha, max atom move = 1 1.80509e-05 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13009 | 0.13009 | 0.13009 | 0.0 | 66.86 Neigh | 0.024724 | 0.024724 | 0.024724 | 0.0 | 12.71 Comm | 0.010434 | 0.010434 | 0.010434 | 0.0 | 5.36 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.05 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.28 Other | | 0.02868 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 118 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263954 -235.33392 -235.33392 -79.049454 -94.371603 17.758417 -160.53518 -235.33392 0 264000 -235.33576 -235.33576 -10.62021 -29.989247 -19.000268 17.128886 -235.33576 0 264100 -235.33608 -235.33608 8.2404599 13.995658 10.756549 -0.030826942 -235.33608 0 264200 -235.33623 -235.33623 -12.334236 -10.543557 -11.452196 -15.006954 -235.33623 0 264300 -235.33631 -235.33631 -5.1259788 -11.780119 -7.8684886 4.2706717 -235.33631 0 264400 -235.33643 -235.33643 -2.4700977 -0.02481313 -1.438229 -5.947251 -235.33643 0 264500 -235.33644 -235.33644 3.3115655 1.0449374 2.3585155 6.5312436 -235.33644 0 264600 -235.33646 -235.33646 -4.6225043 -6.1253596 -5.2105236 -2.5316297 -235.33646 0 264700 -235.33647 -235.33647 -1.8702754 0.15211481 -1.0225272 -4.7404137 -235.33647 0 264800 -235.33648 -235.33648 2.8275298 1.2341833 2.1574453 5.0909608 -235.33648 0 264900 -235.33649 -235.33649 -3.2643729 -4.4981261 -3.7489451 -1.5460475 -235.33649 0 265000 -235.3365 -235.3365 -1.1924789 0.55173194 -0.46678227 -3.6623863 -235.3365 0 265100 -235.33651 -235.33651 2.4635849 1.1097289 1.8950086 4.3860172 -235.33651 0 265200 -235.33652 -235.33652 -2.1635888 -3.1436506 -2.5502416 -0.79687416 -235.33652 0 265300 -235.33659 -235.33659 1.3207972 2.6493361 1.6056826 -0.29262725 -235.33659 0 265400 -235.33662 -235.33662 0.2731229 1.0559949 0.29945158 -0.53607778 -235.33662 0 265500 -235.33662 -235.33662 0.084334273 0.15256797 0.099083307 0.0013515455 -235.33662 0 265600 -235.33662 -235.33662 -0.008364058 -0.01103862 -0.0061311203 -0.0079224335 -235.33662 0 265700 -235.33662 -235.33662 -0.0072825592 -0.0083578108 -0.0074181549 -0.0060717119 -235.33662 0 265800 -235.33662 -235.33662 -0.0029328132 -0.0070921902 -0.0078757507 0.0061695012 -235.33662 0 265900 -235.33662 -235.33662 0.00023701612 0.0061346016 0.0003233493 -0.0057469025 -235.33662 0 265996 -235.33662 -235.33662 0.00075941666 -0.0011785074 -0.00063221883 0.0040889762 -235.33662 0 Loop time of 1.13069 on 1 procs for 2042 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 = -235.333923107 -235.336621811 -235.336621811 Force two-norm initial, final = 0.410889 9.25618e-06 Force max component initial, final = 0.343956 8.7625e-06 Final line search alpha, max atom move = 1 8.7625e-06 Iterations, force evaluations = 2042 4083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48629 | 0.48629 | 0.48629 | 0.0 | 43.01 Neigh | 0.46822 | 0.46822 | 0.46822 | 0.0 | 41.41 Comm | 0.070346 | 0.070346 | 0.070346 | 0.0 | 6.22 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.03 Modify | 0.0017626 | 0.0017626 | 0.0017626 | 0.0 | 0.16 Other | | 0.1038 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 2263 Dangerous builds = 2017 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265996 -235.3663 -235.3663 -32.472431 -3.7058868 14.220979 -107.93239 -235.3663 0 266000 -235.36639 -235.36639 1.7221428 -11.190285 -6.7771134 23.133827 -235.36639 0 266100 -235.36726 -235.36726 -7.12709 -16.548172 -11.05699 6.2238911 -235.36726 0 266200 -235.36734 -235.36734 3.7383021 6.4300082 4.8536584 -0.068760227 -235.36734 0 266300 -235.36737 -235.36737 -5.3087418 -4.5273718 -4.9119778 -6.4868758 -235.36737 0 266400 -235.36738 -235.36738 -1.7864894 -4.4545151 -2.8887216 1.9837686 -235.36738 0 266500 -235.36739 -235.36739 2.3277257 3.512527 2.801916 0.66873407 -235.36739 0 266600 -235.3674 -235.3674 -2.6096449 -1.7006088 -2.1972955 -3.9310305 -235.3674 0 266700 -235.36741 -235.36741 -6.1898865 -10.935219 -8.1202148 0.48577412 -235.36741 0 266800 -235.36745 -235.36745 -0.41285042 -0.3316142 -0.53120859 -0.37572846 -235.36745 0 266900 -235.36745 -235.36745 0.12561744 0.083172057 0.057874946 0.23580532 -235.36745 0 267000 -235.36745 -235.36745 0.044421858 0.044033186 0.03893847 0.050293917 -235.36745 0 267100 -235.36745 -235.36745 1.0876889e-05 -5.4283882e-06 0.0003582208 -0.00032016174 -235.36745 0 267139 -235.36745 -235.36745 2.705046e-07 5.9223059e-06 1.8387278e-06 -6.9495199e-06 -235.36745 0 Loop time of 0.665289 on 1 procs for 1143 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.366299359 -235.367454341 -235.367454341 Force two-norm initial, final = 0.243838 3.25754e-08 Force max component initial, final = 0.231184 1.48892e-08 Final line search alpha, max atom move = 0.5 7.44459e-09 Iterations, force evaluations = 1143 2285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2797 | 0.2797 | 0.2797 | 0.0 | 42.04 Neigh | 0.2853 | 0.2853 | 0.2853 | 0.0 | 42.88 Comm | 0.040432 | 0.040432 | 0.040432 | 0.0 | 6.08 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.03 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.15 Other | | 0.05869 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1232 Dangerous builds = 1086 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267139 -235.40062 -235.40062 29.924422 90.873623 16.276848 -17.377205 -235.40062 0 267200 -235.40077 -235.40077 5.0682456 8.972544 6.9963673 -0.76417451 -235.40077 0 267300 -235.40082 -235.40082 -5.0078727 -4.2617257 -4.5712924 -6.1906 -235.40082 0 267400 -235.40083 -235.40083 -0.96190706 -2.278651 -1.6123412 1.005271 -235.40083 0 267500 -235.40083 -235.40083 -0.10177457 -0.23332277 -0.10965979 0.037658858 -235.40083 0 267600 -235.40083 -235.40083 -0.01390971 0.01003212 -0.030783909 -0.020977339 -235.40083 0 267700 -235.40083 -235.40083 -0.011098389 -0.00042594516 -0.024534929 -0.0083342944 -235.40083 0 267800 -235.40083 -235.40083 -0.0031778426 -0.0016032187 0.00019457562 -0.0081248848 -235.40083 0 267900 -235.40083 -235.40083 0.00037513176 0.0021418471 -0.0011646875 0.00014823573 -235.40083 0 267987 -235.40083 -235.40083 -0.0054099406 -0.0071723606 -0.0041433 -0.0049141612 -235.40083 0 Loop time of 0.41758 on 1 procs for 848 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.400620003 -235.400828722 -235.400828722 Force two-norm initial, final = 0.203692 2.14599e-05 Force max component initial, final = 0.194626 1.53557e-05 Final line search alpha, max atom move = 1 1.53557e-05 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24803 | 0.24803 | 0.24803 | 0.0 | 59.40 Neigh | 0.098404 | 0.098404 | 0.098404 | 0.0 | 23.57 Comm | 0.022361 | 0.022361 | 0.022361 | 0.0 | 5.35 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.20 Other | | 0.04784 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 454 Dangerous builds = 403 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267987 -235.42823 -235.42823 46.967781 116.04658 8.7929094 16.063855 -235.42823 0 268000 -235.4283 -235.4283 3.0262253 4.6723624 4.7624589 -0.3561454 -235.4283 0 268100 -235.42832 -235.42832 -2.6612694 -2.0036216 -2.2254593 -3.7547272 -235.42832 0 268200 -235.42832 -235.42832 -0.61926281 0.085775202 -0.96696006 -0.97660357 -235.42832 0 268300 -235.42832 -235.42832 -0.039864893 -0.0086620789 -0.043040123 -0.067892476 -235.42832 0 268400 -235.42832 -235.42832 -0.0026782911 -0.0016301966 -0.0031153949 -0.0032892818 -235.42832 0 268500 -235.42832 -235.42832 -0.00018815167 8.9816746e-05 -0.00016698402 -0.00048728773 -235.42832 0 268519 -235.42832 -235.42832 2.2748325e-05 -0.00011852715 0.00018980685 -3.0347302e-06 -235.42832 0 Loop time of 0.219563 on 1 procs for 532 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.42823208 -235.428323869 -235.428323869 Force two-norm initial, final = 0.251932 5.05904e-07 Force max component initial, final = 0.248554 4.06701e-07 Final line search alpha, max atom move = 1 4.06701e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12531 | 0.12531 | 0.12531 | 0.0 | 57.07 Neigh | 0.052003 | 0.052003 | 0.052003 | 0.0 | 23.68 Comm | 0.01298 | 0.01298 | 0.01298 | 0.0 | 5.91 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.05 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.21 Other | | 0.02871 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 260 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268519 -235.44707 -235.44707 29.225453 92.365262 -3.9793886 -0.70951327 -235.44707 0 268600 -235.44716 -235.44716 -0.17596341 -0.085622905 -0.137139 -0.30512833 -235.44716 0 268700 -235.44716 -235.44716 -0.016249058 -0.0022284893 -0.026110671 -0.020408013 -235.44716 0 268800 -235.44716 -235.44716 -0.0043769753 -0.0015018958 -0.0089774802 -0.0026515499 -235.44716 0 268883 -235.44716 -235.44716 -8.4899776e-05 -8.3934881e-06 6.1331512e-05 -0.00030763735 -235.44716 0 Loop time of 0.103842 on 1 procs for 364 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 = -235.44707444 -235.44715932 -235.44715932 Force two-norm initial, final = 0.198548 1.59047e-06 Force max component initial, final = 0.197852 6.59122e-07 Final line search alpha, max atom move = 0.5 3.29561e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076586 | 0.076586 | 0.076586 | 0.0 | 73.75 Neigh | 0.0047793 | 0.0047793 | 0.0047793 | 0.0 | 4.60 Comm | 0.005172 | 0.005172 | 0.005172 | 0.0 | 4.98 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.05 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.28 Other | | 0.01696 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268883 -235.45783 -235.45783 -18.283812 35.200791 -29.253689 -60.798538 -235.45783 0 268900 -235.45792 -235.45792 10.614741 1.3636925 4.2196968 26.260834 -235.45792 0 269000 -235.45806 -235.45806 -10.276586 -12.926258 -12.464574 -5.4389272 -235.45806 0 269100 -235.4581 -235.4581 -3.4283301 -1.0447041 -1.4225099 -7.8177763 -235.4581 0 269200 -235.45811 -235.45811 2.7479011 1.6546478 1.8341388 4.7549168 -235.45811 0 269300 -235.45814 -235.45814 0.30811473 0.29047641 0.25866853 0.37519925 -235.45814 0 269400 -235.45814 -235.45814 -0.050566644 -0.033980475 -0.022912964 -0.094806494 -235.45814 0 269500 -235.45814 -235.45814 -0.029488911 -0.01522941 -0.038136334 -0.035100988 -235.45814 0 269527 -235.45814 -235.45814 0.0079636925 0.0086718666 0.0053172568 0.009901954 -235.45814 0 Loop time of 0.380501 on 1 procs for 644 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.457829524 -235.458139003 -235.458139003 Force two-norm initial, final = 0.166571 3.45572e-05 Force max component initial, final = 0.130243 2.12163e-05 Final line search alpha, max atom move = 1 2.12163e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15236 | 0.15236 | 0.15236 | 0.0 | 40.04 Neigh | 0.14273 | 0.14273 | 0.14273 | 0.0 | 37.51 Comm | 0.034809 | 0.034809 | 0.034809 | 0.0 | 9.15 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.14 Other | | 0.04994 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 690 Dangerous builds = 650 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269527 -235.46348 -235.46348 -67.319359 -19.191826 -55.999431 -126.76682 -235.46348 0 269600 -235.46436 -235.46436 2.3099464 5.2175514 4.8934568 -3.1811689 -235.46436 0 269700 -235.4644 -235.4644 -6.4358832 -5.9619924 -6.0047462 -7.3409111 -235.4644 0 269800 -235.46449 -235.46449 -3.9060307 -5.033457 -4.8764221 -1.8082129 -235.46449 0 269900 -235.46452 -235.46452 0.17196133 -0.102686 1.0429763 -0.42440629 -235.46452 0 270000 -235.46452 -235.46452 0.2155077 0.2178762 0.21429055 0.21435636 -235.46452 0 270100 -235.46452 -235.46452 -0.041354011 -0.067893279 -0.049971499 -0.0061972547 -235.46452 0 270200 -235.46452 -235.46452 -0.014367065 0.0053203254 -0.0047026461 -0.043718874 -235.46452 0 270300 -235.46452 -235.46452 -0.0013537641 -0.0018789487 -0.002453328 0.00027098441 -235.46452 0 270400 -235.46452 -235.46452 -0.00083155732 -0.00071088924 -0.0022755121 0.00049172933 -235.46452 0 270482 -235.46452 -235.46452 -0.00070999508 -0.00048966316 -0.00073691187 -0.00090341022 -235.46452 0 Loop time of 0.418252 on 1 procs for 955 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.463480782 -235.464524914 -235.464524914 Force two-norm initial, final = 0.30535 2.8056e-06 Force max component initial, final = 0.271553 1.93568e-06 Final line search alpha, max atom move = 1 1.93568e-06 Iterations, force evaluations = 955 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23016 | 0.23016 | 0.23016 | 0.0 | 55.03 Neigh | 0.11375 | 0.11375 | 0.11375 | 0.0 | 27.20 Comm | 0.023603 | 0.023603 | 0.023603 | 0.0 | 5.64 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.04 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.23 Other | | 0.04962 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 514 Dangerous builds = 481 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270482 -235.46664 -235.46664 -70.644434 -24.919774 -66.901207 -120.11232 -235.46664 0 270500 -235.46713 -235.46713 -2.0865115 -6.4394078 -7.1094587 7.2893321 -235.46713 0 270600 -235.46741 -235.46741 -5.708762 -3.5396562 -5.0024292 -8.5842008 -235.46741 0 270700 -235.46743 -235.46743 -1.2164493 -2.1882529 -0.056504172 -1.404591 -235.46743 0 270800 -235.46743 -235.46743 -0.021436971 -0.023656099 -0.028733655 -0.01192116 -235.46743 0 270900 -235.46743 -235.46743 0.067579373 0.138536 -0.014865407 0.079067525 -235.46743 0 271000 -235.46743 -235.46743 0.060865834 0.067463414 0.0254371 0.089696987 -235.46743 0 271100 -235.46743 -235.46743 0.0053842259 0.0012518253 0.002844486 0.012056366 -235.46743 0 271167 -235.46743 -235.46743 -0.0080075605 -0.0072692895 -0.016022423 -0.00073096887 -235.46743 0 Loop time of 0.257297 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 = -235.466641327 -235.467428041 -235.467428041 Force two-norm initial, final = 0.303735 5.16193e-05 Force max component initial, final = 0.257261 3.43159e-05 Final line search alpha, max atom move = 1 3.43159e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16423 | 0.16423 | 0.16423 | 0.0 | 63.83 Neigh | 0.041996 | 0.041996 | 0.041996 | 0.0 | 16.32 Comm | 0.014088 | 0.014088 | 0.014088 | 0.0 | 5.48 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.04 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.25 Other | | 0.03624 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 203 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271167 -235.46059 -235.46059 -20.015924 8.6961534 -65.427453 -3.3164714 -235.46059 0 271200 -235.46063 -235.46063 0.19243139 0.23273864 0.23725209 0.10730345 -235.46063 0 271300 -235.46063 -235.46063 -0.0016002068 -0.0069930124 -0.02886578 0.031058172 -235.46063 0 271400 -235.46063 -235.46063 -0.049107829 -0.049238502 -0.054699224 -0.043385763 -235.46063 0 271500 -235.46063 -235.46063 -0.0076739159 -0.00087466458 -0.0036195761 -0.018527507 -235.46063 0 271600 -235.46063 -235.46063 -0.00020766835 -0.0014710872 -0.00056154513 0.0014096273 -235.46063 0 271700 -235.46063 -235.46063 -5.4631062e-06 -0.00013786449 -8.699164e-05 0.00020846681 -235.46063 0 271782 -235.46063 -235.46063 4.9783474e-07 6.427365e-06 -9.5146353e-06 4.5807745e-06 -235.46063 0 Loop time of 0.253574 on 1 procs for 615 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.46058598 -235.460630897 -235.460630897 Force two-norm initial, final = 0.141865 3.81302e-08 Force max component initial, final = 0.140114 2.0382e-08 Final line search alpha, max atom move = 1 2.0382e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20864 | 0.20864 | 0.20864 | 0.0 | 82.28 Neigh | 0.005409 | 0.005409 | 0.005409 | 0.0 | 2.13 Comm | 0.0089931 | 0.0089931 | 0.0089931 | 0.0 | 3.55 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.04 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.22 Other | | 0.02989 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271782 -235.43924 -235.43924 34.305121 31.762875 -51.159948 122.31244 -235.43924 0 271800 -235.44024 -235.44024 -1.6752364 -0.83517969 -3.7055961 -0.48493352 -235.44024 0 271900 -235.44026 -235.44026 2.1685107 2.9707867 3.6931159 -0.15837057 -235.44026 0 272000 -235.44027 -235.44027 -3.1316101 -2.7533045 -2.4646383 -4.1768873 -235.44027 0 272100 -235.44028 -235.44028 -1.2643363 -2.2137336 -3.0492484 1.4699732 -235.44028 0 272200 -235.44032 -235.44032 1.8034808 1.6484059 1.7295278 2.0325085 -235.44032 0 272300 -235.44033 -235.44033 0.8685442 1.7791242 0.12396098 0.70254742 -235.44033 0 272400 -235.44033 -235.44033 0.3410184 0.1426146 0.60531792 0.27512267 -235.44033 0 272500 -235.44033 -235.44033 0.072106723 0.078384795 0.050379772 0.0875556 -235.44033 0 272600 -235.44033 -235.44033 0.0031120565 0.0067452982 0.0017745625 0.00081630878 -235.44033 0 272700 -235.44033 -235.44033 0.0057149714 0.005354479 0.0044994748 0.0072909604 -235.44033 0 272800 -235.44033 -235.44033 0.00062620559 0.00035083942 0.0020562327 -0.0005284554 -235.44033 0 272854 -235.44033 -235.44033 -7.0782878e-06 -1.5573033e-05 -1.3852099e-05 8.1902685e-06 -235.44033 0 Loop time of 0.542942 on 1 procs for 1072 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.439241825 -235.440328862 -235.440328862 Force two-norm initial, final = 0.300655 6.50398e-07 Force max component initial, final = 0.26192 1.81651e-07 Final line search alpha, max atom move = 0.5 9.08256e-08 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32478 | 0.32478 | 0.32478 | 0.0 | 59.82 Neigh | 0.13288 | 0.13288 | 0.13288 | 0.0 | 24.47 Comm | 0.028344 | 0.028344 | 0.028344 | 0.0 | 5.22 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.04 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.18 Other | | 0.05574 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 634 Dangerous builds = 553 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272854 -235.40589 -235.40589 88.9749 55.401249 -20.704157 232.22761 -235.40589 0 272900 -235.40849 -235.40849 5.0935797 2.5643831 1.1820902 11.534266 -235.40849 0 273000 -235.40854 -235.40854 -8.1493315 -9.3129315 -10.918749 -4.2163141 -235.40854 0 273100 -235.40857 -235.40857 -2.6697984 -1.4728347 -0.11221585 -6.4243448 -235.40857 0 273200 -235.4086 -235.4086 3.484331 2.357724 1.087804 7.0074649 -235.4086 0 273300 -235.40862 -235.40862 -4.5278746 -5.1242013 -5.9492411 -2.5101812 -235.40862 0 273400 -235.40863 -235.40863 -1.713902 -0.83392337 0.16712072 -4.4749034 -235.40863 0 273500 -235.40864 -235.40864 2.8032173 2.127736 1.3894017 4.892514 -235.40864 0 273600 -235.40872 -235.40872 -2.0077247 -4.5005561 -8.8303203 7.3077022 -235.40872 0 273700 -235.40875 -235.40875 -7.6542184 -8.6176997 -8.1387243 -6.2062311 -235.40875 0 273800 -235.40875 -235.40875 -0.24121521 -0.11685801 -0.21094492 -0.3958427 -235.40875 0 273900 -235.40875 -235.40875 -0.12406552 -0.12232284 -0.023875631 -0.22599808 -235.40875 0 274000 -235.40875 -235.40875 -0.029919032 -0.021070387 -0.031368028 -0.03731868 -235.40875 0 274100 -235.40875 -235.40875 -0.046808864 -0.069625213 -0.038101891 -0.032699489 -235.40875 0 274200 -235.40875 -235.40875 -0.063449608 -0.090098113 -0.030567898 -0.069682814 -235.40875 0 274300 -235.40875 -235.40875 0.023028419 0.020725451 0.011926953 0.036432853 -235.40875 0 274400 -235.40875 -235.40875 0.015989606 0.0056604517 -0.00093204037 0.043240406 -235.40875 0 274500 -235.40875 -235.40875 0.018620591 0.0099213417 0.014428034 0.031512398 -235.40875 0 274600 -235.40875 -235.40875 0.012535071 0.013792027 0.0091426677 0.014670519 -235.40875 0 274700 -235.40875 -235.40875 -0.00020569225 -0.00024120848 2.4174566e-05 -0.00040004284 -235.40875 0 274791 -235.40875 -235.40875 2.5615479e-06 4.9369088e-06 7.7423532e-06 -4.9946183e-06 -235.40875 0 Loop time of 1.02846 on 1 procs for 1937 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.4058928 -235.408746379 -235.408746379 Force two-norm initial, final = 0.526926 4.79453e-08 Force max component initial, final = 0.497315 1.65897e-08 Final line search alpha, max atom move = 1 1.65897e-08 Iterations, force evaluations = 1937 3874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55172 | 0.55172 | 0.55172 | 0.0 | 53.64 Neigh | 0.26698 | 0.26698 | 0.26698 | 0.0 | 25.96 Comm | 0.054774 | 0.054774 | 0.054774 | 0.0 | 5.33 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.03 Modify | 0.0018358 | 0.0018358 | 0.0018358 | 0.0 | 0.18 Other | | 0.1528 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1264 Dangerous builds = 1124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274791 -235.36523 -235.36523 139.97908 82.044558 28.388601 309.50409 -235.36523 0 274800 -235.36824 -235.36824 -57.215621 -48.121242 -51.670177 -71.855445 -235.36824 0 274900 -235.36885 -235.36885 -3.3401217 -1.8119766 -0.0055206895 -8.2028678 -235.36885 0 275000 -235.36889 -235.36889 4.1543435 2.5371189 0.60733058 9.3185811 -235.36889 0 275100 -235.36892 -235.36892 -6.6332334 -7.5340249 -8.929236 -3.4364395 -235.36892 0 275200 -235.36904 -235.36904 -1.3976688 -0.59488298 0.36931813 -3.9674415 -235.36904 0 275300 -235.36904 -235.36904 2.4697181 1.8547558 1.1756748 4.3787238 -235.36904 0 275400 -235.36905 -235.36905 -2.0387999 -2.4230799 -2.9783801 -0.71493953 -235.36905 0 275500 -235.36914 -235.36914 5.7410188 7.3937299 9.9009366 -0.071610237 -235.36914 0 275600 -235.36915 -235.36915 0.27621467 0.59619368 -0.11047039 0.34292074 -235.36915 0 275700 -235.36915 -235.36915 -0.075132414 -0.071268757 -0.17062258 0.016494098 -235.36915 0 275800 -235.36915 -235.36915 -0.15532063 -0.049442469 -0.23511578 -0.18140365 -235.36915 0 275900 -235.36915 -235.36915 0.016960184 0.038561497 0.011400428 0.00091862811 -235.36915 0 275987 -235.36915 -235.36915 -0.00012917183 0.0030838536 -0.0026146852 -0.00085668392 -235.36915 0 Loop time of 1.03007 on 1 procs for 1196 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.365229124 -235.369152084 -235.369152084 Force two-norm initial, final = 0.7027 9.05761e-06 Force max component initial, final = 0.662901 6.60719e-06 Final line search alpha, max atom move = 1 6.60719e-06 Iterations, force evaluations = 1196 2391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42185 | 0.42185 | 0.42185 | 0.0 | 40.95 Neigh | 0.44915 | 0.44915 | 0.44915 | 0.0 | 43.60 Comm | 0.060747 | 0.060747 | 0.060747 | 0.0 | 5.90 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0013053 | 0.0013053 | 0.0013053 | 0.0 | 0.13 Other | | 0.09681 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1120 Dangerous builds = 984 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275987 -235.31967 -235.31967 179.68648 75.474918 96.071803 367.51273 -235.31967 0 276000 -235.32256 -235.32256 -34.307653 -1.5369661 -80.574796 -20.811196 -235.32256 0 276100 -235.3237 -235.3237 -6.8592319 -6.3391876 -6.0198206 -8.2186877 -235.3237 0 276200 -235.32373 -235.32373 -3.3753063 -5.4848184 -7.6175498 2.9764494 -235.32373 0 276300 -235.32376 -235.32376 2.6713608 3.5667929 4.4892614 -0.041971997 -235.32376 0 276400 -235.32378 -235.32378 -4.8088102 -4.3762613 -4.0874578 -5.9627115 -235.32378 0 276500 -235.3238 -235.3238 -2.0110911 -3.4442253 -4.8816481 2.2926001 -235.3238 0 276600 -235.32381 -235.32381 2.2437699 2.993031 3.7656935 -0.027414769 -235.32381 0 276700 -235.32388 -235.32388 -3.0668699 3.5859895 10.414054 -23.200653 -235.32388 0 276800 -235.32398 -235.32398 -1.7036619 -2.8564879 -4.007649 1.7531512 -235.32398 0 276900 -235.32399 -235.32399 -2.0064484 0.32229951 2.5167336 -8.8583783 -235.32399 0 277000 -235.32401 -235.32401 -6.3890784 -7.8956349 -9.0152277 -2.2563726 -235.32401 0 277100 -235.32401 -235.32401 -0.705344 0.080073429 -1.3495801 -0.84652537 -235.32401 0 277200 -235.32401 -235.32401 0.03902689 0.035366534 0.039421779 0.042292358 -235.32401 0 277300 -235.32401 -235.32401 0.017534754 0.029785399 0.028892325 -0.0060734619 -235.32401 0 277400 -235.32401 -235.32401 -0.0011173622 -0.0020860701 -0.0027735173 0.0015075008 -235.32401 0 277500 -235.32401 -235.32401 0.013346997 0.022566967 -0.0097395597 0.027213583 -235.32401 0 277600 -235.32401 -235.32401 -0.0019457741 0.0016621819 -0.0087692078 0.0012697037 -235.32401 0 277700 -235.32401 -235.32401 0.00026942556 0.00064970869 0.0093230096 -0.0091644416 -235.32401 0 277800 -235.32401 -235.32401 0.00038015014 4.859987e-05 -0.00038482526 0.0014766758 -235.32401 0 277900 -235.32401 -235.32401 0.0011596878 0.00090081675 0.00084649316 0.0017317535 -235.32401 0 278000 -235.32401 -235.32401 0.00014625207 0.00015528787 0.00021579396 6.7674392e-05 -235.32401 0 278100 -235.32401 -235.32401 -2.6971587e-06 -2.9478475e-06 -3.3084412e-06 -1.8351876e-06 -235.32401 0 278200 -235.32401 -235.32401 1.6740662e-07 1.5927114e-07 1.3392138e-07 2.0902736e-07 -235.32401 0 278300 -235.32401 -235.32401 2.0934567e-07 2.4655346e-07 2.7083316e-07 1.106504e-07 -235.32401 0 278400 -235.32401 -235.32401 7.7782721e-08 -4.3658101e-09 1.0308273e-07 1.3463124e-07 -235.32401 0 278428 -235.32401 -235.32401 3.3705739e-08 -1.0694406e-07 6.3875769e-08 1.4418551e-07 -235.32401 0 Loop time of 1.51319 on 1 procs for 2441 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.319669601 -235.324010485 -235.324010485 Force two-norm initial, final = 0.842473 4.14449e-10 Force max component initial, final = 0.787365 3.08805e-10 Final line search alpha, max atom move = 1 3.08805e-10 Iterations, force evaluations = 2441 4879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74274 | 0.74274 | 0.74274 | 0.0 | 49.08 Neigh | 0.49609 | 0.49609 | 0.49609 | 0.0 | 32.78 Comm | 0.088399 | 0.088399 | 0.088399 | 0.0 | 5.84 Output | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.04 Modify | 0.0026464 | 0.0026464 | 0.0026464 | 0.0 | 0.17 Other | | 0.1828 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1457 Dangerous builds = 1280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278428 -235.27132 -235.27132 222.18954 92.423242 143.77042 430.37494 -235.27132 0 278500 -235.27591 -235.27591 14.527512 19.704889 22.903287 0.97435918 -235.27591 0 278600 -235.2763 -235.2763 -18.774763 -17.30661 -16.65704 -22.360638 -235.2763 0 278700 -235.27649 -235.27649 -7.7857268 -13.25097 -16.837593 6.7313821 -235.27649 0 278800 -235.2766 -235.2766 5.4370116 7.4567943 8.7852519 0.068988468 -235.2766 0 278900 -235.27668 -235.27668 -9.6926199 -8.9092815 -8.5886979 -11.57988 -235.27668 0 279000 -235.27673 -235.27673 -4.5789606 -7.8145177 -9.8965859 3.9742218 -235.27673 0 279100 -235.27678 -235.27678 3.4867596 4.8137778 5.67751 -0.031008946 -235.27678 0 279200 -235.27681 -235.27681 -6.7259937 -6.1738013 -5.9491906 -8.0549893 -235.27681 0 279300 -235.27684 -235.27684 -3.1404368 -5.4459598 -6.9172471 2.9418964 -235.27684 0 279400 -235.27686 -235.27686 2.6435357 3.7204554 4.4177836 -0.20763195 -235.27686 0 279500 -235.27688 -235.27688 -5.0382163 -4.5548765 -4.3447229 -6.2150495 -235.27688 0 279600 -235.2769 -235.2769 -2.0768622 -3.7740008 -4.8498305 2.3932446 -235.2769 0 279700 -235.27692 -235.27692 2.3113156 3.2476182 3.853914 -0.16758546 -235.27692 0 279800 -235.27693 -235.27693 -4.0723624 -3.6192578 -3.4117482 -5.1860811 -235.27693 0 279900 -235.27694 -235.27694 -1.8164951 -3.2574766 -4.1691059 1.9770971 -235.27694 0 280000 -235.27695 -235.27695 2.3398402 3.0823581 3.5706943 0.36646821 -235.27695 0 280100 -235.27696 -235.27696 -3.2869963 -2.8571492 -2.6510599 -4.3527799 -235.27696 0 280200 -235.27697 -235.27697 -1.5166043 -2.7917477 -3.5953064 1.8372412 -235.27697 0 280300 -235.27698 -235.27698 2.5745737 3.1798282 3.5884039 0.95548905 -235.27698 0 280400 -235.27699 -235.27699 -2.9127347 -2.4220163 -2.1727494 -4.1434384 -235.27699 0 280500 -235.277 -235.277 -1.4176747 -2.515516 -3.208271 1.470763 -235.277 0 280600 -235.277 -235.277 2.9583992 3.4192377 3.746337 1.7096231 -235.277 0 280700 -235.27701 -235.27701 -2.6877276 -2.1074178 -1.800042 -4.1557232 -235.27701 0 280800 -235.27704 -235.27704 -87.197695 -93.607339 -99.024106 -68.961641 -235.27704 0 280900 -235.27715 -235.27715 6.746318 6.6389775 6.4104821 7.1894944 -235.27715 0 281000 -235.27716 -235.27716 0.13581241 0.11919567 0.2140926 0.074148943 -235.27716 0 281100 -235.27716 -235.27716 -0.017224164 -0.061635497 0.11462288 -0.10465987 -235.27716 0 281200 -235.27716 -235.27716 0.009166755 0.014079669 0.0015960578 0.011824539 -235.27716 0 281300 -235.27716 -235.27716 -6.2238449e-05 3.5972352e-05 -4.01933e-05 -0.0001824944 -235.27716 0 281400 -235.27716 -235.27716 -3.7473743e-06 -5.0840763e-06 -3.7465295e-06 -2.411517e-06 -235.27716 0 281500 -235.27716 -235.27716 -4.0313807e-08 -3.5931981e-08 -7.7579363e-08 -7.4300775e-09 -235.27716 0 281507 -235.27716 -235.27716 4.4136868e-08 1.0861252e-07 6.2863182e-08 -3.9065099e-08 -235.27716 0 Loop time of 2.9113 on 1 procs for 3079 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.27131565 -235.277157482 -235.277157482 Force two-norm initial, final = 1.00627 3.22464e-10 Force max component initial, final = 0.922356 2.32972e-10 Final line search alpha, max atom move = 1 2.32972e-10 Iterations, force evaluations = 3079 6158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.152 | 1.152 | 1.152 | 0.0 | 39.57 Neigh | 1.2731 | 1.2731 | 1.2731 | 0.0 | 43.73 Comm | 0.20333 | 0.20333 | 0.20333 | 0.0 | 6.98 Output | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.02 Modify | 0.016278 | 0.016278 | 0.016278 | 0.0 | 0.56 Other | | 0.266 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 3988 Dangerous builds = 3567 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281507 -235.22939 -235.22939 267.37553 122.55395 185.97618 493.59647 -235.22939 0 281600 -235.2367 -235.2367 -3.3876107 -6.3220185 -7.1345575 3.293744 -235.2367 0 281700 -235.23673 -235.23673 2.6542523 4.0593513 4.4529157 -0.5495102 -235.23673 0 281800 -235.23675 -235.23675 -5.2965079 -4.7241958 -4.6408604 -6.5244675 -235.23675 0 281900 -235.23682 -235.23682 -4.1161901 -4.8577771 -5.1002303 -2.3905629 -235.23682 0 282000 -235.23684 -235.23684 -1.6980188 -0.38886719 -0.074995463 -4.6301937 -235.23684 0 282100 -235.23685 -235.23685 2.7933172 1.7246608 1.4830844 5.1722065 -235.23685 0 282200 -235.23686 -235.23686 -3.4846677 -4.2587191 -4.5007466 -1.6945376 -235.23686 0 282300 -235.23707 -235.23707 0.17254776 2.1650069 -0.68887629 -0.9584873 -235.23707 0 282400 -235.23708 -235.23708 -0.1846206 0.102191 0.16458004 -0.82063285 -235.23708 0 282500 -235.23708 -235.23708 -0.11511923 0.0089336305 -0.55360689 0.19931557 -235.23708 0 282600 -235.23708 -235.23708 -0.00089237343 -0.0080129398 0.0059709679 -0.00063514839 -235.23708 0 282700 -235.23708 -235.23708 -0.0014949471 -0.00128721 -0.0036100767 0.00041244562 -235.23708 0 282720 -235.23708 -235.23708 -0.0022271914 -0.0085392861 -0.0040350697 0.0058927817 -235.23708 0 Loop time of 0.707453 on 1 procs for 1213 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.229394307 -235.237078741 -235.237078741 Force two-norm initial, final = 1.17593 2.60972e-05 Force max component initial, final = 1.05831 1.83253e-05 Final line search alpha, max atom move = 1 1.83253e-05 Iterations, force evaluations = 1213 2425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30368 | 0.30368 | 0.30368 | 0.0 | 42.93 Neigh | 0.29444 | 0.29444 | 0.29444 | 0.0 | 41.62 Comm | 0.042786 | 0.042786 | 0.042786 | 0.0 | 6.05 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.06 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.15 Other | | 0.06506 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1234 Dangerous builds = 1075 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282720 -235.20194 -235.20194 280.01221 151.87535 199.41702 488.74426 -235.20194 0 282800 -235.20759 -235.20759 -12.810887 -11.61043 -11.638465 -15.183765 -235.20759 0 282900 -235.20769 -235.20769 -4.9467979 -9.9862653 -10.409733 5.5556052 -235.20769 0 283000 -235.20776 -235.20776 4.1983518 6.6979998 6.9102671 -1.0132114 -235.20776 0 283100 -235.20783 -235.20783 -7.8525676 -7.2214812 -7.246522 -9.0896995 -235.20783 0 283200 -235.20787 -235.20787 -3.2033011 -6.5338326 -6.8137591 3.7376885 -235.20787 0 283300 -235.2079 -235.2079 2.9061185 4.6929758 4.8468511 -0.82147155 -235.2079 0 283400 -235.20793 -235.20793 -6.14278 -5.4884693 -5.4959664 -7.4439043 -235.20793 0 283500 -235.20811 -235.20811 -1.8505738 -3.759232 -3.9180255 2.1255361 -235.20811 0 283600 -235.20812 -235.20812 2.4645194 3.375956 3.46979 0.5478124 -235.20812 0 283700 -235.20813 -235.20813 -2.9294554 -2.3360068 -2.3158583 -4.1365012 -235.20813 0 283800 -235.20819 -235.20819 -2.0769135 -2.3433702 -2.3824429 -1.5049275 -235.20819 0 283900 -235.20827 -235.20827 1.3668528 1.8943447 2.0015127 0.20470103 -235.20827 0 284000 -235.20827 -235.20827 1.2138108 0.99324953 0.20092966 2.4472533 -235.20827 0 284100 -235.20827 -235.20827 0.27390828 -0.20288053 0.50430094 0.52030442 -235.20827 0 284200 -235.20827 -235.20827 0.00030129147 0.0037619795 0.014200023 -0.017058128 -235.20827 0 284228 -235.20827 -235.20827 -9.8480717e-05 -0.00092321751 -5.1358977e-06 0.00063291125 -235.20827 0 Loop time of 0.934694 on 1 procs for 1508 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201942495 -235.208271837 -235.208271837 Force two-norm initial, final = 1.19024 2.93585e-06 Force max component initial, final = 1.04844 1.98188e-06 Final line search alpha, max atom move = 1 1.98188e-06 Iterations, force evaluations = 1508 3015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35587 | 0.35587 | 0.35587 | 0.0 | 38.07 Neigh | 0.44142 | 0.44142 | 0.44142 | 0.0 | 47.23 Comm | 0.057053 | 0.057053 | 0.057053 | 0.0 | 6.10 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.03 Modify | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 0.15 Other | | 0.07868 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1848 Dangerous builds = 1636 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284228 -235.18633 -235.18633 335.09318 222.39625 234.8511 548.0322 -235.18633 0 284300 -235.19384 -235.19384 -8.3312369 -10.221511 -10.386572 -4.3856273 -235.19384 0 284400 -235.19388 -235.19388 -3.8317346 -1.2847419 -1.1634498 -9.0470121 -235.19388 0 284500 -235.19392 -235.19392 4.5858677 2.4190856 2.3216379 9.0168794 -235.19392 0 284600 -235.19417 -235.19417 -76.301393 -71.906988 -74.566518 -82.430673 -235.19417 0 284700 -235.19429 -235.19429 2.7789651 1.5149758 1.4705503 5.3513692 -235.19429 0 284800 -235.1943 -235.1943 -8.5301086 -11.093964 -11.320359 -3.1760027 -235.1943 0 284900 -235.19434 -235.19434 -0.32796172 -0.42628238 -0.55688152 -0.00072127688 -235.19434 0 285000 -235.19435 -235.19435 -0.26497788 0.58499168 -0.25041996 -1.1295054 -235.19435 0 285100 -235.19435 -235.19435 1.0347421 0.70138549 1.1925979 1.2102429 -235.19435 0 285200 -235.19435 -235.19435 -0.010786282 -0.008401962 -0.010639612 -0.013317272 -235.19435 0 285300 -235.19435 -235.19435 6.6236028e-06 2.2872689e-05 6.4290387e-05 -6.7292267e-05 -235.19435 0 285309 -235.19435 -235.19435 2.2328838e-05 -2.428443e-05 7.3451884e-05 1.7819059e-05 -235.19435 0 Loop time of 0.60048 on 1 procs for 1081 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.186332695 -235.194346594 -235.194346594 Force two-norm initial, final = 1.37816 4.89459e-07 Force max component initial, final = 1.17617 1.57748e-07 Final line search alpha, max atom move = 0.5 7.88742e-08 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32014 | 0.32014 | 0.32014 | 0.0 | 53.31 Neigh | 0.19093 | 0.19093 | 0.19093 | 0.0 | 31.80 Comm | 0.033284 | 0.033284 | 0.033284 | 0.0 | 5.54 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.16 Other | | 0.05497 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 987 Dangerous builds = 844 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285309 -235.19053 -235.19053 312.95708 230.34078 237.48652 471.04394 -235.19053 0 285400 -235.19417 -235.19417 6.0689771 9.3827806 9.7331855 -0.90903479 -235.19417 0 285500 -235.19426 -235.19426 -10.397613 -9.3813815 -9.3352994 -12.476157 -235.19426 0 285600 -235.19432 -235.19432 -3.8894119 -7.9021531 -8.3115207 4.5454382 -235.19432 0 285700 -235.19437 -235.19437 3.2524966 5.1855916 5.3841401 -0.81224208 -235.19437 0 285800 -235.19441 -235.19441 -6.3830003 -5.7419953 -5.7129357 -7.6940699 -235.19441 0 285900 -235.19443 -235.19443 -2.4234554 -5.0233963 -5.2867406 3.0397705 -235.19443 0 286000 -235.19445 -235.19445 2.4688423 3.882609 4.0286157 -0.50469773 -235.19445 0 286100 -235.19457 -235.19457 2.7052802 3.4824712 3.5710365 1.0623331 -235.19457 0 286200 -235.19458 -235.19458 -2.7286392 -2.0401816 -1.9871249 -4.1586112 -235.19458 0 286300 -235.19465 -235.19465 -12.717044 -18.862593 -8.2108003 -11.077737 -235.19465 0 286400 -235.19467 -235.19467 -0.89051055 -0.79484586 -0.23990025 -1.6367855 -235.19467 0 286500 -235.19468 -235.19468 0.061051378 0.018334863 0.083407185 0.081412085 -235.19468 0 286600 -235.19468 -235.19468 0.021474577 0.021479008 0.031392704 0.011552018 -235.19468 0 286700 -235.19468 -235.19468 0.014324396 0.024144774 0.0072215658 0.011606849 -235.19468 0 286800 -235.19468 -235.19468 -0.0019004898 0.0022099471 -0.001134488 -0.0067769283 -235.19468 0 286898 -235.19468 -235.19468 -0.0018714879 -0.0013361206 -0.0018416431 -0.0024367001 -235.19468 0 Loop time of 0.992107 on 1 procs for 1589 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.190525286 -235.194676416 -235.194676416 Force two-norm initial, final = 1.24409 7.22111e-06 Force max component initial, final = 1.01149 5.23228e-06 Final line search alpha, max atom move = 1 5.23228e-06 Iterations, force evaluations = 1589 3178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43025 | 0.43025 | 0.43025 | 0.0 | 43.37 Neigh | 0.40568 | 0.40568 | 0.40568 | 0.0 | 40.89 Comm | 0.069711 | 0.069711 | 0.069711 | 0.0 | 7.03 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 0.15 Other | | 0.08476 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1688 Dangerous builds = 1506 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286898 -235.19528 -235.19528 266.12508 203.17363 222.31555 372.88605 -235.19528 0 286900 -235.19561 -235.19561 17.505449 20.017951 22.551699 9.9466952 -235.19561 0 287000 -235.19717 -235.19717 -7.8317946 -9.6881805 -9.7918011 -4.0154023 -235.19717 0 287100 -235.1972 -235.1972 -3.0378981 -1.0075053 -0.92226718 -7.1839218 -235.1972 0 287200 -235.19722 -235.19722 3.5445887 2.068795 2.008218 6.5567532 -235.19722 0 287300 -235.19733 -235.19733 -1.3689084 -2.6515053 -2.7120228 1.2568031 -235.19733 0 287400 -235.19737 -235.19737 -1.803099 -2.6030913 -2.6363574 -0.16984836 -235.19737 0 287500 -235.19738 -235.19738 0.08973335 0.16233956 -0.01087663 0.11773712 -235.19738 0 287600 -235.19738 -235.19738 0.08391729 0.26067128 -0.15086955 0.14195014 -235.19738 0 287700 -235.19738 -235.19738 0.032064189 0.040304734 -0.014147452 0.070035286 -235.19738 0 287800 -235.19738 -235.19738 0.054489315 0.042355375 0.022538958 0.098573612 -235.19738 0 287900 -235.19738 -235.19738 0.036852602 0.056440762 0.048336752 0.0057802931 -235.19738 0 288000 -235.19738 -235.19738 -0.008241503 0.0032957623 -0.025612613 -0.0024076588 -235.19738 0 288100 -235.19738 -235.19738 -0.0081953281 -0.018563026 -0.0058602138 -0.0001627449 -235.19738 0 288200 -235.19738 -235.19738 -0.00060527181 -0.00020532175 -0.0004886333 -0.0011218604 -235.19738 0 288300 -235.19738 -235.19738 -0.009471656 0.0025327598 -0.012668656 -0.018279072 -235.19738 0 288347 -235.19738 -235.19738 -9.368198e-05 -0.007821211 0.00083815915 0.0067020059 -235.19738 0 Loop time of 0.858523 on 1 procs for 1449 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195284754 -235.197379634 -235.197379634 Force two-norm initial, final = 1.03417 2.2285e-05 Force max component initial, final = 0.801039 1.68078e-05 Final line search alpha, max atom move = 1 1.68078e-05 Iterations, force evaluations = 1449 2897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53888 | 0.53888 | 0.53888 | 0.0 | 62.77 Neigh | 0.16593 | 0.16593 | 0.16593 | 0.0 | 19.33 Comm | 0.037373 | 0.037373 | 0.037373 | 0.0 | 4.35 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.03 Modify | 0.012574 | 0.012574 | 0.012574 | 0.0 | 1.46 Other | | 0.1035 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 779 Dangerous builds = 696 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288347 -235.19881 -235.19881 247.25251 195.70593 207.11796 338.93362 -235.19881 0 288400 -235.20031 -235.20031 -0.079070285 2.419388 -2.7112927 0.054693888 -235.20031 0 288500 -235.20043 -235.20043 -4.5761814 -5.530263 -3.9251029 -4.2731783 -235.20043 0 288600 -235.20044 -235.20044 5.1047473 2.6261686 6.3388183 6.3492549 -235.20044 0 288700 -235.20044 -235.20044 -0.0092434742 -0.0034499471 -0.018376693 -0.0059037829 -235.20044 0 288800 -235.20044 -235.20044 0.043136467 -0.00064076975 0.030213567 0.099836605 -235.20044 0 288900 -235.20044 -235.20044 0.0067868351 0.0094779774 0.021429629 -0.010547101 -235.20044 0 289000 -235.20044 -235.20044 0.011846359 0.0026419538 0.016549069 0.016348055 -235.20044 0 289089 -235.20044 -235.20044 0.027940291 0.02571161 0.034239969 0.023869294 -235.20044 0 Loop time of 0.416736 on 1 procs for 742 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198810603 -235.200444294 -235.200444294 Force two-norm initial, final = 0.955455 0.000106707 Force max component initial, final = 0.728353 7.35956e-05 Final line search alpha, max atom move = 1 7.35956e-05 Iterations, force evaluations = 742 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24384 | 0.24384 | 0.24384 | 0.0 | 58.51 Neigh | 0.09717 | 0.09717 | 0.09717 | 0.0 | 23.32 Comm | 0.01379 | 0.01379 | 0.01379 | 0.0 | 3.31 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.17 Other | | 0.06113 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 134 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289089 -235.20226 -235.20226 210.93182 171.81692 176.52545 284.45309 -235.20226 0 289100 -235.20289 -235.20289 -30.89585 -9.5681333 -10.441744 -72.677672 -235.20289 0 289200 -235.20311 -235.20311 8.87372 4.6400933 4.6170895 17.363977 -235.20311 0 289300 -235.20319 -235.20319 -9.1294203 -11.371411 -11.376735 -4.6401143 -235.20319 0 289400 -235.20322 -235.20322 -3.3759378 -1.0829658 -1.0705188 -7.9743289 -235.20322 0 289500 -235.20325 -235.20325 3.8000897 2.2366672 2.2280087 6.9355932 -235.20325 0 289600 -235.20326 -235.20326 -4.3796375 -5.4397367 -5.4423133 -2.2568626 -235.20326 0 289700 -235.20327 -235.20327 -1.4334752 -0.034661769 -0.027482893 -4.2382811 -235.20327 0 289800 -235.20328 -235.20328 2.6980517 1.6213692 1.6152593 4.8575266 -235.20328 0 289900 -235.20329 -235.20329 -2.1757847 -2.9133192 -2.9155549 -0.69848005 -235.20329 0 290000 -235.20334 -235.20334 3.3633659 4.4122529 4.4154506 1.2623941 -235.20334 0 290100 -235.20336 -235.20336 -3.3573223 -3.4362099 -3.8669747 -2.7687821 -235.20336 0 290200 -235.20336 -235.20336 -0.131006 -0.04907201 -0.2004041 -0.14354189 -235.20336 0 290300 -235.20336 -235.20336 -0.029137108 -0.04200084 -0.027286503 -0.018123981 -235.20336 0 290400 -235.20336 -235.20336 -0.014520635 -0.039496013 0.015358275 -0.019424167 -235.20336 0 290500 -235.20336 -235.20336 -0.027400742 -0.019857127 -0.038345263 -0.023999837 -235.20336 0 290536 -235.20336 -235.20336 0.0020776938 0.00059877113 0.0024563597 0.0031779506 -235.20336 0 Loop time of 0.789179 on 1 procs for 1447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202255183 -235.20336085 -235.20336085 Force two-norm initial, final = 0.81206 1.02249e-05 Force max component initial, final = 0.611469 6.83229e-06 Final line search alpha, max atom move = 1 6.83229e-06 Iterations, force evaluations = 1447 2894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33636 | 0.33636 | 0.33636 | 0.0 | 42.62 Neigh | 0.3259 | 0.3259 | 0.3259 | 0.0 | 41.30 Comm | 0.051207 | 0.051207 | 0.051207 | 0.0 | 6.49 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.03 Modify | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 0.16 Other | | 0.07417 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1625 Dangerous builds = 1480 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290536 -235.20494 -235.20494 150.76491 125.0211 125.47664 201.79701 -235.20494 0 290600 -235.20534 -235.20534 4.5589931 7.2872389 7.2772113 -0.88747081 -235.20534 0 290700 -235.20539 -235.20539 -6.4639723 -5.830926 -5.8311858 -7.729805 -235.20539 0 290800 -235.20541 -235.20541 -1.9879066 -4.2849582 -4.276716 2.5979545 -235.20541 0 290900 -235.20545 -235.20545 -5.9204714 -6.4791003 -6.474834 -4.8074798 -235.20545 0 291000 -235.20548 -235.20548 -0.47936814 -0.45464725 -0.42961089 -0.55384628 -235.20548 0 291100 -235.20548 -235.20548 0.18798884 -0.0056011037 0.30813002 0.26143762 -235.20548 0 291200 -235.20548 -235.20548 0.046983719 0.076531226 0.021520652 0.042899278 -235.20548 0 291300 -235.20548 -235.20548 0.0038702345 0.011423063 -0.018045618 0.018233259 -235.20548 0 291400 -235.20548 -235.20548 0.005483582 0.018333324 0.00318576 -0.0050683376 -235.20548 0 291500 -235.20548 -235.20548 -0.0032358118 0.0005849539 -0.00083263541 -0.009459754 -235.20548 0 291600 -235.20548 -235.20548 0.00078748782 0.00038688899 0.00076175609 0.0012138184 -235.20548 0 291700 -235.20548 -235.20548 1.4426627e-07 -9.3846529e-05 3.7611245e-05 5.6668083e-05 -235.20548 0 291800 -235.20548 -235.20548 -2.8692746e-07 -3.1929402e-07 -3.5572505e-07 -1.8576332e-07 -235.20548 0 291826 -235.20548 -235.20548 -1.4388533e-08 -1.3395554e-08 -1.3494343e-08 -1.6275702e-08 -235.20548 0 Loop time of 0.696384 on 1 procs for 1290 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204935766 -235.205481504 -235.205481504 Force two-norm initial, final = 0.57958 5.71258e-11 Force max component initial, final = 0.433905 3.49995e-11 Final line search alpha, max atom move = 1 3.49995e-11 Iterations, force evaluations = 1290 2579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41388 | 0.41388 | 0.41388 | 0.0 | 59.43 Neigh | 0.13407 | 0.13407 | 0.13407 | 0.0 | 19.25 Comm | 0.031088 | 0.031088 | 0.031088 | 0.0 | 4.46 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.03 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.17 Other | | 0.1159 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 667 Dangerous builds = 605 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291826 -235.20643 -235.20643 74.33442 61.349641 62.891844 98.761775 -235.20643 0 291900 -235.20655 -235.20655 -0.063274499 0.10753863 -0.70513342 0.40777129 -235.20655 0 292000 -235.20655 -235.20655 -0.13642042 0.025033228 -0.42570302 -0.0085914534 -235.20655 0 292100 -235.20655 -235.20655 -0.0054954336 -0.0027463617 -0.024713255 0.010973316 -235.20655 0 292200 -235.20655 -235.20655 0.13445511 0.097335286 0.19646404 0.109566 -235.20655 0 292300 -235.20655 -235.20655 -0.010353552 -0.012651211 -0.0092223474 -0.0091870965 -235.20655 0 292345 -235.20655 -235.20655 0.0046474427 0.0045127212 0.0039856931 0.0054439138 -235.20655 0 Loop time of 0.16879 on 1 procs for 519 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 = -235.206430097 -235.206554357 -235.206554357 Force two-norm initial, final = 0.2853 1.9074e-05 Force max component initial, final = 0.212398 1.17083e-05 Final line search alpha, max atom move = 1 1.17083e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11829 | 0.11829 | 0.11829 | 0.0 | 70.08 Neigh | 0.015747 | 0.015747 | 0.015747 | 0.0 | 9.33 Comm | 0.008739 | 0.008739 | 0.008739 | 0.0 | 5.18 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.05 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.27 Other | | 0.02548 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 72 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292345 -235.20648 -235.20648 -4.686563 -3.8076533 -4.0721502 -6.1798856 -235.20648 0 292400 -235.20648 -235.20648 0.00054436336 0.010361483 -0.072503197 0.063774804 -235.20648 0 292500 -235.20648 -235.20648 0.042365846 0.040547285 0.053403879 0.033146375 -235.20648 0 292600 -235.20648 -235.20648 0.0091628165 0.02894067 0.0076066537 -0.0090588746 -235.20648 0 292700 -235.20648 -235.20648 0.0035839111 -0.0090146175 0.017878372 0.0018879788 -235.20648 0 292800 -235.20648 -235.20648 3.2149011e-07 2.5276298e-05 -4.3004249e-05 1.8692421e-05 -235.20648 0 292872 -235.20648 -235.20648 -1.6160562e-06 -1.8823095e-06 -5.4404124e-07 -2.4218179e-06 -235.20648 0 Loop time of 0.132873 on 1 procs for 527 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 = -235.206482307 -235.206482773 -235.206482773 Force two-norm initial, final = 0.0179584 6.77678e-09 Force max component initial, final = 0.0132917 5.20885e-09 Final line search alpha, max atom move = 1 5.20885e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1035 | 0.1035 | 0.1035 | 0.0 | 77.90 Neigh | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.26 Comm | 0.0064497 | 0.0064497 | 0.0064497 | 0.0 | 4.85 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.06 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.30 Other | | 0.0221 | | | 16.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292872 -235.20512 -235.20512 -85.304465 -71.059567 -72.392545 -112.46128 -235.20512 0 292900 -235.2052 -235.2052 -1.5582971 -6.8742215 -6.8638212 9.0631514 -235.2052 0 293000 -235.20524 -235.20524 3.485458 5.5582881 5.5531368 -0.65505093 -235.20524 0 293100 -235.20527 -235.20527 -0.16719478 -0.35284916 -0.46621723 0.31748205 -235.20527 0 293200 -235.20528 -235.20528 0.44642344 0.51469414 0.53451582 0.29006035 -235.20528 0 293300 -235.20528 -235.20528 -0.051471863 -0.066763902 -0.011931711 -0.075719977 -235.20528 0 293400 -235.20528 -235.20528 -0.010993376 0.0026396082 -0.0064586995 -0.029161037 -235.20528 0 293500 -235.20528 -235.20528 -0.0065829645 -0.010372736 -0.0065110714 -0.0028650863 -235.20528 0 293600 -235.20528 -235.20528 -0.0085014814 -0.027448557 -0.0061679923 0.0081121052 -235.20528 0 293686 -235.20528 -235.20528 0.0097094247 0.00043324566 -0.0028015396 0.031496568 -235.20528 0 Loop time of 0.586042 on 1 procs for 814 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205116385 -235.205276225 -235.205276225 Force two-norm initial, final = 0.326873 6.83993e-05 Force max component initial, final = 0.241881 6.77389e-05 Final line search alpha, max atom move = 1 6.77389e-05 Iterations, force evaluations = 814 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31322 | 0.31322 | 0.31322 | 0.0 | 53.45 Neigh | 0.13689 | 0.13689 | 0.13689 | 0.0 | 23.36 Comm | 0.018926 | 0.018926 | 0.018926 | 0.0 | 3.23 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.13 Other | | 0.1161 | | | 19.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 358 Dangerous builds = 331 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293686 -235.20242 -235.20242 -164.46151 -138.59361 -138.28143 -216.50949 -235.20242 0 293700 -235.20281 -235.20281 -14.871437 -50.930885 -50.927684 57.244259 -235.20281 0 293800 -235.20302 -235.20302 0.57414633 0.97539256 0.97733904 -0.2302926 -235.20302 0 293900 -235.20303 -235.20303 4.404695 2.5980844 11.768859 -1.1528587 -235.20303 0 294000 -235.20303 -235.20303 -0.06055772 -0.036547862 -0.12112 -0.024005296 -235.20303 0 294100 -235.20303 -235.20303 -0.0061276745 -0.013182111 0.013878993 -0.019079905 -235.20303 0 294200 -235.20303 -235.20303 -0.00014555135 -0.0027804029 -0.00018620477 0.0025299536 -235.20303 0 294300 -235.20303 -235.20303 -0.00038278716 -0.0029544578 -0.0020940361 0.0039001324 -235.20303 0 294400 -235.20303 -235.20303 -5.0769117e-06 -2.5646569e-05 1.5790423e-05 -5.3745898e-06 -235.20303 0 294500 -235.20303 -235.20303 4.0177989e-10 1.3560607e-07 1.666073e-07 -3.0100803e-07 -235.20303 0 294600 -235.20303 -235.20303 -2.1938984e-07 -1.8674901e-07 -2.0578353e-07 -2.6563698e-07 -235.20303 0 294700 -235.20303 -235.20303 3.8488032e-09 4.0541765e-08 2.9175029e-08 -5.8170384e-08 -235.20303 0 294759 -235.20303 -235.20303 -5.9007743e-10 -5.3286026e-09 -2.3363493e-09 5.8947197e-09 -235.20303 0 Loop time of 0.548793 on 1 procs for 1073 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202420526 -235.20303329 -235.20303329 Force two-norm initial, final = 0.629995 2.79918e-11 Force max component initial, final = 0.465619 1.26757e-11 Final line search alpha, max atom move = 1 1.26757e-11 Iterations, force evaluations = 1073 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3259 | 0.3259 | 0.3259 | 0.0 | 59.38 Neigh | 0.079437 | 0.079437 | 0.079437 | 0.0 | 14.47 Comm | 0.064079 | 0.064079 | 0.064079 | 0.0 | 11.68 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.19 Other | | 0.07816 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 184 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294759 -235.19894 -235.19894 -219.23045 -180.48525 -187.73931 -289.4668 -235.19894 0 294800 -235.19957 -235.19957 28.001653 29.061539 29.110645 25.832775 -235.19957 0 294900 -235.19992 -235.19992 -4.3759821 -1.7967721 -1.7500301 -9.5811442 -235.19992 0 295000 -235.19995 -235.19995 3.6782701 1.7177822 1.6829494 7.6340786 -235.19995 0 295100 -235.19996 -235.19996 -4.3983309 -5.470108 -5.4940319 -2.2308528 -235.19996 0 295200 -235.20006 -235.20006 0.26165167 -0.26385113 -0.31544022 1.3642464 -235.20006 0 295300 -235.20007 -235.20007 -0.063891232 -0.059687077 -0.16580023 0.033813608 -235.20007 0 295400 -235.20007 -235.20007 -0.10074197 -0.098146036 -0.1309682 -0.073111686 -235.20007 0 295500 -235.20007 -235.20007 -0.0054963814 -0.0026360315 0.005587931 -0.019441044 -235.20007 0 295600 -235.20007 -235.20007 0.0024930487 0.0016007402 0.0062724232 -0.00039401747 -235.20007 0 295622 -235.20007 -235.20007 0.0011522346 0.0010731036 0.0011818343 0.0012017658 -235.20007 0 Loop time of 0.62959 on 1 procs for 863 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198939197 -235.200067604 -235.200067604 Force two-norm initial, final = 0.840098 4.57445e-06 Force max component initial, final = 0.622394 2.58364e-06 Final line search alpha, max atom move = 1 2.58364e-06 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3579 | 0.3579 | 0.3579 | 0.0 | 56.85 Neigh | 0.17703 | 0.17703 | 0.17703 | 0.0 | 28.12 Comm | 0.028496 | 0.028496 | 0.028496 | 0.0 | 4.53 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.13 Other | | 0.06518 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 774 Dangerous builds = 727 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295622 -235.19542 -235.19542 -249.95128 -200.25156 -215.28215 -334.32013 -235.19542 0 295700 -235.19637 -235.19637 -17.277169 -14.36286 -14.257417 -23.211228 -235.19637 0 295800 -235.19669 -235.19669 -3.6475692 -10.500128 -10.847475 10.404896 -235.19669 0 295900 -235.19679 -235.19679 2.7623726 5.4036324 5.5483377 -2.6648522 -235.19679 0 296000 -235.19684 -235.19684 -6.6341335 -5.9587576 -5.9400052 -8.0036378 -235.19684 0 296100 -235.19686 -235.19686 -1.9714705 -4.4596621 -4.5904087 3.1356594 -235.19686 0 296200 -235.19688 -235.19688 2.5099607 3.8318328 3.9072014 -0.20915206 -235.19688 0 296300 -235.1969 -235.1969 -3.9290404 -3.3439744 -3.3235481 -5.1195987 -235.1969 0 296400 -235.19699 -235.19699 -11.318043 -9.7198728 -9.5488379 -14.68542 -235.19699 0 296500 -235.19702 -235.19702 -0.10829918 0.26736276 -0.27264112 -0.31961917 -235.19702 0 296600 -235.19702 -235.19702 0.1348041 0.17843209 0.11361538 0.11236483 -235.19702 0 296700 -235.19702 -235.19702 0.0050316972 0.0049272983 0.0049668613 0.0052009319 -235.19702 0 296800 -235.19702 -235.19702 -0.00091498987 0.00099099363 -0.0057885058 0.0020525425 -235.19702 0 296900 -235.19702 -235.19702 -0.00034632837 -0.0005112789 -0.00041394633 -0.00011375989 -235.19702 0 297000 -235.19702 -235.19702 -4.8144478e-05 -6.1662744e-05 -0.00010077496 1.800427e-05 -235.19702 0 297036 -235.19702 -235.19702 -2.8511431e-07 -1.0291995e-05 8.7714991e-06 6.6515331e-07 -235.19702 0 Loop time of 1.15998 on 1 procs for 1414 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.195418274 -235.197018258 -235.197018258 Force two-norm initial, final = 0.960381 2.13494e-07 Force max component initial, final = 0.718639 3.93289e-08 Final line search alpha, max atom move = 0.5 1.96644e-08 Iterations, force evaluations = 1414 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41628 | 0.41628 | 0.41628 | 0.0 | 35.89 Neigh | 0.58602 | 0.58602 | 0.58602 | 0.0 | 50.52 Comm | 0.050572 | 0.050572 | 0.050572 | 0.0 | 4.36 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.11 Other | | 0.1056 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1486 Dangerous builds = 1415 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297036 -235.19243 -235.19243 -260.11188 -199.73938 -225.55097 -355.04529 -235.19243 0 297100 -235.19341 -235.19341 -9.2552028 -24.140371 -25.659983 22.034747 -235.19341 0 297200 -235.19392 -235.19392 5.1158578 10.995704 11.643729 -7.2918593 -235.19392 0 297300 -235.19409 -235.19409 -7.6791401 -6.5170475 -6.432817 -10.087556 -235.19409 0 297400 -235.19416 -235.19416 -3.0989417 -5.6586048 -5.9356762 2.2974558 -235.19416 0 297500 -235.1942 -235.1942 2.8773873 4.7052484 4.9154866 -0.98857307 -235.1942 0 297600 -235.19422 -235.19422 -5.3924312 -4.7288155 -4.6872291 -6.7612489 -235.19422 0 297700 -235.19424 -235.19424 -1.9434284 -4.0875848 -4.3194369 2.5767365 -235.19424 0 297800 -235.19436 -235.19436 4.8075931 1.246481 0.89599178 12.280307 -235.19436 0 297900 -235.19439 -235.19439 -3.1339353 -2.071578 -5.1695456 -2.1606822 -235.19439 0 298000 -235.1944 -235.1944 -0.64073619 -0.19792902 -0.98023407 -0.74404546 -235.1944 0 298100 -235.1944 -235.1944 -0.039521774 -0.037467146 0.0036793977 -0.084777573 -235.1944 0 298200 -235.1944 -235.1944 0.018398624 0.028488936 0.018107112 0.0085998238 -235.1944 0 298270 -235.1944 -235.1944 0.012842628 0.013323962 0.017168888 0.0080350337 -235.1944 0 Loop time of 0.877145 on 1 procs for 1234 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192434407 -235.194399077 -235.194399077 Force two-norm initial, final = 1.00426 5.03461e-05 Force max component initial, final = 0.762945 3.6885e-05 Final line search alpha, max atom move = 1 3.6885e-05 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36021 | 0.36021 | 0.36021 | 0.0 | 41.07 Neigh | 0.3422 | 0.3422 | 0.3422 | 0.0 | 39.01 Comm | 0.11005 | 0.11005 | 0.11005 | 0.0 | 12.55 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.12 Other | | 0.06342 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1504 Dangerous builds = 1445 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298270 -235.19143 -235.19143 -274.07183 -198.32834 -226.18481 -397.70233 -235.19143 0 298300 -235.19452 -235.19452 -38.154714 -39.871666 -38.017543 -36.574935 -235.19452 0 298400 -235.19492 -235.19492 -2.5226505 -3.2974534 -3.3620282 -0.90846987 -235.19492 0 298500 -235.19502 -235.19502 -2.2276315 -2.0691733 -2.071828 -2.5418931 -235.19502 0 298600 -235.19505 -235.19505 1.2923239 0.83955332 1.7333783 1.3040399 -235.19505 0 298700 -235.19505 -235.19505 0.11376095 0.12268428 0.12858682 0.090011755 -235.19505 0 298800 -235.19505 -235.19505 0.033704805 0.039319148 0.016320941 0.045474326 -235.19505 0 298900 -235.19505 -235.19505 -0.00074957045 -0.0022269417 0.0010273965 -0.0010491661 -235.19505 0 298991 -235.19505 -235.19505 -7.5754785e-05 -0.0012347215 -0.0027541563 0.0037616134 -235.19505 0 Loop time of 0.363437 on 1 procs for 721 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191426324 -235.195050932 -235.195050932 Force two-norm initial, final = 1.07643 1.03914e-05 Force max component initial, final = 0.854312 8.08078e-06 Final line search alpha, max atom move = 1 8.08078e-06 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2163 | 0.2163 | 0.2163 | 0.0 | 59.51 Neigh | 0.076081 | 0.076081 | 0.076081 | 0.0 | 20.93 Comm | 0.017871 | 0.017871 | 0.017871 | 0.0 | 4.92 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.04 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.19 Other | | 0.05236 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 380 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298991 -235.20405 -235.20405 -297.0232 -192.65319 -221.47811 -476.93831 -235.20405 0 299000 -235.20629 -235.20629 -428.16577 -540.04877 -563.70339 -180.74516 -235.20629 0 299100 -235.21089 -235.21089 -4.5051904 -7.9856914 -7.8332041 2.3033243 -235.21089 0 299200 -235.21092 -235.21092 2.3717975 3.8798712 4.0472888 -0.81176769 -235.21092 0 299300 -235.21094 -235.21094 -4.0448425 -3.4350352 -3.4155607 -5.2839316 -235.21094 0 299400 -235.21117 -235.21117 4.1882055 4.7921129 4.8697926 2.9027111 -235.21117 0 299500 -235.21118 -235.21118 -0.42779007 -1.7418574 0.83817639 -0.37968923 -235.21118 0 299600 -235.21119 -235.21119 -1.2582771 -1.1699204 -1.6107388 -0.99417202 -235.21119 0 299700 -235.21119 -235.21119 -0.039411144 -0.053468208 0.041520745 -0.10628597 -235.21119 0 299800 -235.21119 -235.21119 0.10039155 0.11584043 0.08994619 0.095388022 -235.21119 0 299900 -235.21119 -235.21119 -0.049912983 -0.030418579 -0.05032765 -0.068992721 -235.21119 0 299988 -235.21119 -235.21119 0.0060231639 0.0054953529 0.0046747274 0.0078994114 -235.21119 0 Loop time of 0.617043 on 1 procs for 997 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204054935 -235.211186187 -235.211186187 Force two-norm initial, final = 1.21188 2.30477e-05 Force max component initial, final = 1.02408 1.69648e-05 Final line search alpha, max atom move = 1 1.69648e-05 Iterations, force evaluations = 997 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29226 | 0.29226 | 0.29226 | 0.0 | 47.36 Neigh | 0.20291 | 0.20291 | 0.20291 | 0.0 | 32.88 Comm | 0.052612 | 0.052612 | 0.052612 | 0.0 | 8.53 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.15 Other | | 0.06816 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 721 Dangerous builds = 648 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299988 -235.23587 -235.23587 -241.22611 -123.82992 -180.78556 -419.06285 -235.23587 0 300000 -235.2373 -235.2373 -89.188633 -71.581825 -70.086203 -125.89787 -235.2373 0 300100 -235.23939 -235.23939 -15.069811 -31.195933 -35.835658 21.822158 -235.23939 0 300200 -235.24014 -235.24014 10.947188 17.785966 19.965747 -4.9101484 -235.24014 0 300300 -235.24048 -235.24048 -18.076627 -15.900099 -15.532134 -22.797647 -235.24048 0 300400 -235.24066 -235.24066 -5.2141181 -10.786061 -12.46683 7.6105363 -235.24066 0 300500 -235.24077 -235.24077 4.8423202 7.6877685 8.6165675 -1.7773755 -235.24077 0 300600 -235.24085 -235.24085 -9.5800632 -8.5037623 -8.3195208 -11.916907 -235.24085 0 300700 -235.24095 -235.24095 -7.7386525 -8.8016527 -9.2198128 -5.194492 -235.24095 0 300800 -235.24098 -235.24098 -3.7044736 -1.5477735 -0.95869843 -8.6069489 -235.24098 0 300900 -235.24101 -235.24101 4.2478143 2.4945964 2.04538 8.2034666 -235.24101 0 301000 -235.24103 -235.24103 -6.0290268 -7.2487681 -7.6926071 -3.1457053 -235.24103 0 301100 -235.24106 -235.24106 -3.0107115 -1.2192759 -0.72922388 -7.0836348 -235.24106 0 301200 -235.24107 -235.24107 3.5375575 2.2426179 1.9146967 6.455358 -235.24107 0 301300 -235.24109 -235.24109 -4.8391205 -5.7792683 -6.1243199 -2.6137734 -235.24109 0 301400 -235.2411 -235.2411 -2.1892773 -0.70635408 -0.29636107 -5.5651168 -235.2411 0 301500 -235.24112 -235.24112 2.9715476 1.8140008 1.5167339 5.5839082 -235.24112 0 301600 -235.24113 -235.24113 -4.0443771 -4.8455574 -5.138606 -2.1489679 -235.24113 0 301700 -235.24114 -235.24114 -1.6577029 -0.387412 -0.033089364 -4.5526074 -235.24114 0 301800 -235.24115 -235.24115 2.8035915 1.8009315 1.5459811 5.063862 -235.24115 0 301900 -235.24116 -235.24116 -3.2935867 -4.0372531 -4.3028782 -1.5406289 -235.24116 0 302000 -235.24117 -235.24117 -1.2842139 -0.12024309 0.20776028 -3.940159 -235.24117 0 302100 -235.24118 -235.24118 2.9784179 2.1023765 1.8866291 4.9462482 -235.24118 0 302200 -235.24118 -235.24118 -2.6985278 -3.3545409 -3.5860091 -1.1550334 -235.24118 0 302300 -235.24119 -235.24119 -0.94246987 0.17141566 0.48938187 -3.4882071 -235.24119 0 302400 -235.2412 -235.2412 3.172017 2.1385701 1.8783013 5.4991795 -235.2412 0 302500 -235.24135 -235.24135 -4.0000821 -3.2050156 -2.8602296 -5.935001 -235.24135 0 302600 -235.24135 -235.24135 -0.017931937 0.25681648 0.28304798 -0.59366027 -235.24135 0 302700 -235.24136 -235.24136 0.003432113 -0.023415619 0.017608649 0.016103309 -235.24136 0 302800 -235.24136 -235.24136 0.061190557 0.12850328 0.079920326 -0.024851938 -235.24136 0 302900 -235.24136 -235.24136 0.013565927 0.015048735 0.016538091 0.0091109556 -235.24136 0 302971 -235.24136 -235.24136 -0.0022208727 -0.0014568486 -0.0035205886 -0.001685181 -235.24136 0 Loop time of 2.78943 on 1 procs for 2983 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.235869529 -235.241355537 -235.241355537 Force two-norm initial, final = 1.02394 1.27888e-05 Force max component initial, final = 0.899327 7.55216e-06 Final line search alpha, max atom move = 1 7.55216e-06 Iterations, force evaluations = 2983 5965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0899 | 1.0899 | 1.0899 | 0.0 | 39.07 Neigh | 1.3072 | 1.3072 | 1.3072 | 0.0 | 46.86 Comm | 0.19261 | 0.19261 | 0.19261 | 0.0 | 6.91 Output | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.02 Modify | 0.0027244 | 0.0027244 | 0.0027244 | 0.0 | 0.10 Other | | 0.1965 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 4161 Dangerous builds = 3748 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302971 -235.27576 -235.27576 -245.14049 -117.12649 -181.02433 -437.27065 -235.27576 0 303000 -235.2815 -235.2815 -14.05511 -8.9305902 -6.1159431 -27.118796 -235.2815 0 303100 -235.28228 -235.28228 -3.8727892 -6.7200016 -8.6297472 3.7313812 -235.28228 0 303200 -235.28232 -235.28232 3.1869498 4.4928393 5.4064732 -0.33846324 -235.28232 0 303300 -235.28235 -235.28235 -6.5780269 -5.9947686 -5.7379239 -8.0013881 -235.28235 0 303400 -235.28238 -235.28238 -2.8422446 -5.0529411 -6.5383699 3.0645771 -235.28238 0 303500 -235.2824 -235.2824 2.5793075 3.6936432 4.471734 -0.42745469 -235.2824 0 303600 -235.28243 -235.28243 -5.173797 -4.6470174 -4.3993994 -6.4749743 -235.28243 0 303700 -235.28245 -235.28245 -1.9609275 -4.5686821 -6.299264 4.9851637 -235.28245 0 303800 -235.28274 -235.28274 -0.50885964 -2.2122005 -3.3451398 4.0307614 -235.28274 0 303900 -235.28275 -235.28275 -0.11786728 -0.60091404 0.44671423 -0.19940202 -235.28275 0 304000 -235.28275 -235.28275 0.011029953 0.00097433605 -0.0055904646 0.037705987 -235.28275 0 304100 -235.28275 -235.28275 -0.11278422 -0.099303331 -0.11842804 -0.12062129 -235.28275 0 304200 -235.28275 -235.28275 -0.016382666 -0.03343345 0.0050255068 -0.020740056 -235.28275 0 304300 -235.28275 -235.28275 -0.011771527 -0.019063386 -0.0091041559 -0.0071470404 -235.28275 0 304400 -235.28275 -235.28275 -0.0022024411 0.040856714 -0.052329468 0.0048654305 -235.28275 0 304500 -235.28275 -235.28275 -0.0026168389 -0.0021569197 -0.0020269779 -0.0036666193 -235.28275 0 304506 -235.28275 -235.28275 0.0099957894 0.0091323013 0.0082797437 0.012575323 -235.28275 0 Loop time of 0.826552 on 1 procs for 1535 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.275757932 -235.282752881 -235.282752881 Force two-norm initial, final = 1.05756 3.78059e-05 Force max component initial, final = 0.937964 2.69806e-05 Final line search alpha, max atom move = 1 2.69806e-05 Iterations, force evaluations = 1535 3068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38352 | 0.38352 | 0.38352 | 0.0 | 46.40 Neigh | 0.29728 | 0.29728 | 0.29728 | 0.0 | 35.97 Comm | 0.053886 | 0.053886 | 0.053886 | 0.0 | 6.52 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.04 Modify | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 0.19 Other | | 0.09003 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1350 Dangerous builds = 1202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304506 -235.3246 -235.3246 -205.34475 -83.983058 -147.10298 -384.9482 -235.3246 0 304600 -235.3292 -235.3292 -6.9184832 -11.242842 -15.84432 6.3317118 -235.3292 0 304700 -235.3293 -235.3293 4.8724484 6.5126406 8.3639602 -0.25925543 -235.3293 0 304800 -235.32936 -235.32936 -8.9267002 -8.1979334 -7.6932514 -10.888916 -235.32936 0 304900 -235.32964 -235.32964 -13.75577 -10.756104 -8.360823 -22.150384 -235.32964 0 305000 -235.32965 -235.32965 -1.4100975 -2.4260693 -3.4807213 1.6764982 -235.32965 0 305100 -235.32966 -235.32966 2.6603422 3.0985856 3.608932 1.2735089 -235.32966 0 305200 -235.32967 -235.32967 -2.7161096 -2.206099 -1.7764998 -4.1657301 -235.32967 0 305300 -235.32978 -235.32978 2.4905038 9.7888869 2.7080623 -5.0254378 -235.32978 0 305400 -235.32981 -235.32981 -14.103111 -13.952828 -14.595949 -13.760555 -235.32981 0 305500 -235.32981 -235.32981 -0.0059975559 0.023385643 -0.12154621 0.080167897 -235.32981 0 305600 -235.32981 -235.32981 0.089023377 -0.28510781 0.001691994 0.55048595 -235.32981 0 305700 -235.32981 -235.32981 -0.0074754381 0.0013925427 0.0091181192 -0.032936976 -235.32981 0 305800 -235.32981 -235.32981 -0.0053402221 -0.021133427 0.01010047 -0.0049877101 -235.32981 0 305900 -235.32981 -235.32981 -0.021426038 -0.0095048232 -0.029640606 -0.025132685 -235.32981 0 305927 -235.32981 -235.32981 0.010290012 0.010974233 -0.0046979007 0.024593704 -235.32981 0 Loop time of 1.13521 on 1 procs for 1421 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.324599376 -235.32981464 -235.32981464 Force two-norm initial, final = 0.912783 6.07383e-05 Force max component initial, final = 0.825307 5.27418e-05 Final line search alpha, max atom move = 1 5.27418e-05 Iterations, force evaluations = 1421 2841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45871 | 0.45871 | 0.45871 | 0.0 | 40.41 Neigh | 0.42853 | 0.42853 | 0.42853 | 0.0 | 37.75 Comm | 0.12112 | 0.12112 | 0.12112 | 0.0 | 10.67 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0013537 | 0.0013537 | 0.0013537 | 0.0 | 0.12 Other | | 0.1253 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1324 Dangerous builds = 1157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305927 -235.37057 -235.37057 -163.7875 -72.600704 -97.232504 -321.52931 -235.37057 0 306000 -235.37282 -235.37282 19.208112 25.646562 33.761428 -1.7836551 -235.37282 0 306100 -235.37355 -235.37355 -23.694397 -21.770355 -20.340677 -28.972158 -235.37355 0 306200 -235.37381 -235.37381 -7.9492188 -12.619141 -18.697526 7.469011 -235.37381 0 306300 -235.37394 -235.37394 5.1376617 6.7257151 8.9654184 -0.27814845 -235.37394 0 306400 -235.37401 -235.37401 -9.1335788 -8.4327653 -7.8617539 -11.106217 -235.37401 0 306500 -235.37406 -235.37406 -4.1567611 -6.5033615 -9.6502388 3.6833171 -235.37406 0 306600 -235.3741 -235.3741 3.1810632 4.1067126 5.4368848 -0.00040789263 -235.3741 0 306700 -235.37432 -235.37432 -3.6788004 -1.3925641 0.8314464 -10.475283 -235.37432 0 306800 -235.37439 -235.37439 -0.24210449 -0.4356954 -0.25265477 -0.037963309 -235.37439 0 306900 -235.3744 -235.3744 -0.12576026 0.019586927 -0.161479 -0.23538871 -235.3744 0 307000 -235.3744 -235.3744 -0.63586454 -0.69245685 -0.66792921 -0.54720757 -235.3744 0 307100 -235.3744 -235.3744 0.0036384198 0.0045090954 0.0037009302 0.0027052338 -235.3744 0 307200 -235.3744 -235.3744 0.0021980531 0.0017464757 0.0028311963 0.0020164872 -235.3744 0 307225 -235.3744 -235.3744 -0.00012237502 -7.5580947e-05 -0.00018022329 -0.00011132083 -235.3744 0 Loop time of 0.882566 on 1 procs for 1298 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.370571112 -235.374396425 -235.374396425 Force two-norm initial, final = 0.746595 1.28865e-06 Force max component initial, final = 0.689052 3.86085e-07 Final line search alpha, max atom move = 1 3.86085e-07 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44306 | 0.44306 | 0.44306 | 0.0 | 50.20 Neigh | 0.29512 | 0.29512 | 0.29512 | 0.0 | 33.44 Comm | 0.059648 | 0.059648 | 0.059648 | 0.0 | 6.76 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.13 Other | | 0.08334 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1362 Dangerous builds = 1210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307225 -235.40978 -235.40978 -131.78834 -91.817745 -34.738695 -268.80857 -235.40978 0 307300 -235.41172 -235.41172 -20.497014 -34.750341 -47.973738 21.233039 -235.41172 0 307400 -235.41246 -235.41246 9.9868129 13.945471 17.973722 -1.9587542 -235.41246 0 307500 -235.4127 -235.4127 -14.536639 -13.3732 -12.533973 -17.702744 -235.4127 0 307600 -235.41281 -235.41281 -5.1946416 -8.5648828 -12.153777 5.1347354 -235.41281 0 307700 -235.41286 -235.41286 3.5038464 4.7750429 6.1868475 -0.45035116 -235.41286 0 307800 -235.4129 -235.4129 -6.7993038 -6.278068 -5.8762537 -8.2435897 -235.4129 0 307900 -235.41293 -235.41293 -2.8447873 -4.6991584 -6.7190589 2.8838554 -235.41293 0 308000 -235.41297 -235.41297 -4.5306928 -4.1066368 -3.7521097 -5.7333318 -235.41297 0 308100 -235.41298 -235.41298 -1.8227088 -3.0887859 -4.4769638 2.0976233 -235.41298 0 308200 -235.41299 -235.41299 2.1531931 2.8195109 3.5817316 0.058336666 -235.41299 0 308300 -235.41301 -235.41301 -3.348542 -2.9754343 -2.6479729 -4.4222189 -235.41301 0 308400 -235.41301 -235.41301 -1.4014999 -2.442007 -3.585892 1.8233991 -235.41301 0 308500 -235.41302 -235.41302 2.4071116 2.9002872 3.4838711 0.83717665 -235.41302 0 308600 -235.41303 -235.41303 -2.6810637 -2.2783162 -1.9034068 -3.861468 -235.41303 0 308700 -235.41311 -235.41311 -6.1529795 -4.9651929 -3.7809719 -9.7127738 -235.41311 0 308800 -235.41314 -235.41314 -0.43468507 -4.1337606 -4.2399361 7.0696414 -235.41314 0 308900 -235.41315 -235.41315 -2.1562598 -2.1198778 -2.6763625 -1.6725391 -235.41315 0 309000 -235.41315 -235.41315 0.097133716 0.084932941 0.10285804 0.10361017 -235.41315 0 309100 -235.41315 -235.41315 0.029224342 0.020130502 0.033090855 0.03445167 -235.41315 0 309200 -235.41315 -235.41315 0.0056717214 -0.0057503508 0.0064751177 0.016290397 -235.41315 0 309238 -235.41315 -235.41315 0.0020492495 0.00070821836 0.0078324876 -0.0023929574 -235.41315 0 Loop time of 1.50959 on 1 procs for 2013 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 = -235.409780751 -235.413151908 -235.413151908 Force two-norm initial, final = 0.62409 2.60804e-05 Force max component initial, final = 0.575875 1.67699e-05 Final line search alpha, max atom move = 1 1.67699e-05 Iterations, force evaluations = 2013 4026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65752 | 0.65752 | 0.65752 | 0.0 | 43.56 Neigh | 0.57046 | 0.57046 | 0.57046 | 0.0 | 37.79 Comm | 0.11492 | 0.11492 | 0.11492 | 0.0 | 7.61 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.02 Modify | 0.0018346 | 0.0018346 | 0.0018346 | 0.0 | 0.12 Other | | 0.1645 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2542 Dangerous builds = 2268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309238 -235.44118 -235.44118 -76.639093 -54.555106 17.876033 -193.23821 -235.44118 0 309300 -235.44339 -235.44339 -4.9364259 -4.6294714 -4.4565004 -5.7233058 -235.44339 0 309400 -235.44341 -235.44341 -1.8004764 -3.2056462 -4.2807982 2.0850153 -235.44341 0 309500 -235.44342 -235.44342 2.2076046 2.944064 3.5222341 0.15651564 -235.44342 0 309600 -235.44348 -235.44348 -0.23515858 -0.69396428 -1.0517625 1.040251 -235.44348 0 309700 -235.44353 -235.44353 -3.6904458 -4.5289167 -1.2099676 -5.332453 -235.44353 0 309800 -235.44353 -235.44353 1.1927129 1.616343 1.020821 0.94097456 -235.44353 0 309900 -235.44353 -235.44353 0.052428697 0.080820235 0.089132663 -0.012666807 -235.44353 0 310000 -235.44353 -235.44353 -0.00061175742 0.0011930949 -0.0010850731 -0.001943294 -235.44353 0 310098 -235.44353 -235.44353 0.0010572224 0.0019619974 0.0010922644 0.00011740537 -235.44353 0 Loop time of 0.60008 on 1 procs for 860 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.441184444 -235.443533461 -235.443533461 Force two-norm initial, final = 0.442649 4.83071e-06 Force max component initial, final = 0.41387 4.2014e-06 Final line search alpha, max atom move = 1 4.2014e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30812 | 0.30812 | 0.30812 | 0.0 | 51.35 Neigh | 0.19369 | 0.19369 | 0.19369 | 0.0 | 32.28 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 4.40 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.14 Other | | 0.07089 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 696 Dangerous builds = 607 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310098 -235.46139 -235.46139 -23.613911 -25.739112 50.733752 -95.836372 -235.46139 0 310100 -235.46148 -235.46148 -42.400934 -47.113256 -42.508349 -37.581197 -235.46148 0 310200 -235.46213 -235.46213 -6.0292452 -5.4154485 -5.2253084 -7.4469785 -235.46213 0 310300 -235.46215 -235.46215 -1.7287868 -3.2806597 -3.8586529 1.9529522 -235.46215 0 310400 -235.46216 -235.46216 2.5363232 3.1785718 3.4205748 1.0098231 -235.46216 0 310500 -235.46219 -235.46219 1.6434335 1.9179741 2.0270826 0.98524385 -235.46219 0 310600 -235.4622 -235.4622 -0.23744756 -0.49323605 -0.19287816 -0.026228471 -235.4622 0 310700 -235.4622 -235.4622 0.73753688 0.85609578 0.75630975 0.60020511 -235.4622 0 310800 -235.4622 -235.4622 0.020142024 0.010903353 -0.0059764531 0.055499173 -235.4622 0 310852 -235.4622 -235.4622 5.5144806e-05 5.0642681e-05 2.5231791e-05 8.9559945e-05 -235.4622 0 Loop time of 0.356452 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.461386786 -235.462198309 -235.462198309 Force two-norm initial, final = 0.245647 1.68977e-06 Force max component initial, final = 0.205231 3.4636e-07 Final line search alpha, max atom move = 0.5 1.7318e-07 Iterations, force evaluations = 754 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16407 | 0.16407 | 0.16407 | 0.0 | 46.03 Neigh | 0.13192 | 0.13192 | 0.13192 | 0.0 | 37.01 Comm | 0.02303 | 0.02303 | 0.02303 | 0.0 | 6.46 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.20 Other | | 0.0366 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 674 Dangerous builds = 606 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310852 -235.46741 -235.46741 26.271925 -5.560554 65.641672 18.734657 -235.46741 0 310900 -235.46744 -235.46744 -1.9218757 -1.9780205 -1.8141372 -1.9734694 -235.46744 0 311000 -235.46744 -235.46744 0.10918815 0.03333832 0.15071233 0.14351382 -235.46744 0 311100 -235.46744 -235.46744 0.012159743 0.024886871 -0.0055716103 0.017163968 -235.46744 0 311200 -235.46744 -235.46744 0.019339296 0.0024772306 0.040735916 0.014804741 -235.46744 0 311300 -235.46744 -235.46744 -0.00064446677 0.0013821783 0.004861024 -0.0081766027 -235.46744 0 311311 -235.46744 -235.46744 0.0075210491 0.0086197095 0.010951394 0.0029920434 -235.46744 0 Loop time of 0.146834 on 1 procs for 459 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.467407344 -235.467439334 -235.467439334 Force two-norm initial, final = 0.146711 3.05929e-05 Force max component initial, final = 0.140566 2.3445e-05 Final line search alpha, max atom move = 1 2.3445e-05 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11015 | 0.11015 | 0.11015 | 0.0 | 75.02 Neigh | 0.0036728 | 0.0036728 | 0.0036728 | 0.0 | 2.50 Comm | 0.0072982 | 0.0072982 | 0.0072982 | 0.0 | 4.97 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.06 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.32 Other | | 0.02516 | | | 17.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311311 -235.46298 -235.46298 68.630763 17.911919 65.655751 122.32462 -235.46298 0 311400 -235.46384 -235.46384 -3.3215673 -11.684165 4.4648857 -2.7454221 -235.46384 0 311500 -235.46387 -235.46387 -4.6185017 -5.3617596 -5.8653987 -2.628347 -235.46387 0 311600 -235.46388 -235.46388 -0.35175393 0.40070429 -1.3985404 -0.057425667 -235.46388 0 311700 -235.46388 -235.46388 -0.03078803 -0.010865448 -0.038584446 -0.042914196 -235.46388 0 311800 -235.46388 -235.46388 -0.00017242135 0.00033980162 -0.00020974436 -0.00064732131 -235.46388 0 311900 -235.46388 -235.46388 -0.00057041964 0.0059826181 -0.0027867713 -0.0049071057 -235.46388 0 311990 -235.46388 -235.46388 -0.003711131 -0.0043175118 -0.003204293 -0.0036115881 -235.46388 0 Loop time of 0.234774 on 1 procs for 679 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462981027 -235.463875959 -235.463875959 Force two-norm initial, final = 0.304735 1.43263e-05 Force max component initial, final = 0.261963 9.2498e-06 Final line search alpha, max atom move = 1 9.2498e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15284 | 0.15284 | 0.15284 | 0.0 | 65.10 Neigh | 0.033733 | 0.033733 | 0.033733 | 0.0 | 14.37 Comm | 0.012984 | 0.012984 | 0.012984 | 0.0 | 5.53 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.26 Other | | 0.03452 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 168 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311990 -235.45378 -235.45378 14.236393 -5.7769952 -11.192514 59.678687 -235.45378 0 312000 -235.45388 -235.45388 16.63561 17.359528 17.320223 15.227079 -235.45388 0 312100 -235.4541 -235.4541 1.965246 -0.026518307 5.3688962 0.55335999 -235.4541 0 312200 -235.4541 -235.4541 -0.072832813 -0.1010694 -0.096738372 -0.020690672 -235.4541 0 312300 -235.4541 -235.4541 0.0068961614 -0.0057965279 0.014223701 0.012261311 -235.4541 0 312400 -235.4541 -235.4541 -0.0014141817 -0.0029801866 0.0014555654 -0.0027179238 -235.4541 0 312500 -235.4541 -235.4541 -0.003426133 -0.0030943295 -0.0038602666 -0.003323803 -235.4541 0 312600 -235.4541 -235.4541 -0.00014535246 0.00020891812 -0.00033866874 -0.00030630676 -235.4541 0 312686 -235.4541 -235.4541 -0.001219095 -0.001576178 -0.0010454372 -0.0010356699 -235.4541 0 Loop time of 0.225005 on 1 procs for 696 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 = -235.453775368 -235.454099737 -235.454099737 Force two-norm initial, final = 0.135848 4.77195e-06 Force max component initial, final = 0.127825 3.37626e-06 Final line search alpha, max atom move = 1 3.37626e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15616 | 0.15616 | 0.15616 | 0.0 | 69.40 Neigh | 0.020334 | 0.020334 | 0.020334 | 0.0 | 9.04 Comm | 0.012016 | 0.012016 | 0.012016 | 0.0 | 5.34 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.05 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.27 Other | | 0.03576 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 88 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312686 -235.4452 -235.4452 90.563899 26.47305 73.164048 172.0546 -235.4452 0 312700 -235.4464 -235.4464 12.593506 35.978161 -42.661669 44.464026 -235.4464 0 312800 -235.44648 -235.44648 -6.5786545 -8.2910686 -7.9556604 -3.4892345 -235.44648 0 312900 -235.4465 -235.4465 -2.740054 -0.64248826 -1.0183434 -6.5593302 -235.4465 0 313000 -235.44652 -235.44652 2.9929891 1.5527684 1.8063323 5.6198667 -235.44652 0 313100 -235.44659 -235.44659 0.95194103 1.1298118 1.0931271 0.6328842 -235.44659 0 313200 -235.44662 -235.44662 -0.042512986 -0.084154037 -0.076174205 0.032789283 -235.44662 0 313300 -235.44662 -235.44662 0.041400869 0.065579133 -0.016744781 0.075368255 -235.44662 0 313400 -235.44662 -235.44662 0.3256638 0.38401727 0.28338679 0.30958734 -235.44662 0 313500 -235.44662 -235.44662 0.030311333 0.035329556 0.040375542 0.0152289 -235.44662 0 313600 -235.44662 -235.44662 0.090394017 0.029339707 0.077596557 0.16424579 -235.44662 0 313700 -235.44662 -235.44662 0.031030551 0.01818981 0.056869504 0.018032339 -235.44662 0 313779 -235.44662 -235.44662 -0.02502446 -0.024162373 -0.027174823 -0.023736186 -235.44662 0 Loop time of 0.608953 on 1 procs for 1093 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.445196694 -235.446615751 -235.446615751 Force two-norm initial, final = 0.412061 9.68528e-05 Force max component initial, final = 0.368527 5.82135e-05 Final line search alpha, max atom move = 1 5.82135e-05 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34005 | 0.34005 | 0.34005 | 0.0 | 55.84 Neigh | 0.1586 | 0.1586 | 0.1586 | 0.0 | 26.04 Comm | 0.043839 | 0.043839 | 0.043839 | 0.0 | 7.20 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.16 Other | | 0.06533 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 676 Dangerous builds = 580 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313779 -235.43292 -235.43292 38.182459 -28.660912 48.942747 94.265541 -235.43292 0 313800 -235.43325 -235.43325 -13.114309 -15.605611 -14.49254 -9.2447753 -235.43325 0 313900 -235.43331 -235.43331 -3.3082046 -0.77560216 -1.4773423 -7.6716693 -235.43331 0 314000 -235.43333 -235.43333 2.7285877 1.3254511 1.7064811 5.1538308 -235.43333 0 314100 -235.43334 -235.43334 -2.1316277 -2.9051221 -2.6704293 -0.81933167 -235.43334 0 314200 -235.43336 -235.43336 -14.993906 -11.157954 -12.260314 -21.563451 -235.43336 0 314300 -235.43337 -235.43337 0.21102487 0.77076892 -0.59462423 0.45692994 -235.43337 0 314400 -235.43337 -235.43337 -0.85542339 -0.92079309 -0.62614259 -1.0193345 -235.43337 0 314500 -235.43337 -235.43337 -0.0032277989 -0.010106729 -0.003869726 0.0042930584 -235.43337 0 314544 -235.43337 -235.43337 -8.7245946e-05 -0.00013093033 -0.00010791825 -2.2889259e-05 -235.43337 0 Loop time of 0.352136 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.432919036 -235.433366638 -235.433366638 Force two-norm initial, final = 0.24015 8.80305e-07 Force max component initial, final = 0.201943 2.80613e-07 Final line search alpha, max atom move = 0.5 1.40306e-07 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17353 | 0.17353 | 0.17353 | 0.0 | 49.28 Neigh | 0.11734 | 0.11734 | 0.11734 | 0.0 | 33.32 Comm | 0.02209 | 0.02209 | 0.02209 | 0.0 | 6.27 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.18 Other | | 0.03841 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 634 Dangerous builds = 557 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314544 -235.4113 -235.4113 -6.7680503 -80.26327 24.728965 35.230154 -235.4113 0 314600 -235.41142 -235.41142 -8.6018702 -7.5774902 -7.9114625 -10.316658 -235.41142 0 314700 -235.41145 -235.41145 -1.5740176 -3.737861 -2.8262623 1.8420704 -235.41145 0 314800 -235.41146 -235.41146 0.52264751 0.37835846 0.89499529 0.29458877 -235.41146 0 314900 -235.41146 -235.41146 -0.33593125 -0.24127164 -0.39035869 -0.37616343 -235.41146 0 315000 -235.41146 -235.41146 -0.030298669 -0.034131267 -0.02595681 -0.03080793 -235.41146 0 315100 -235.41146 -235.41146 -0.006889359 -0.014913353 0.0047040888 -0.010458812 -235.41146 0 315200 -235.41146 -235.41146 -0.0022916163 -0.0084905806 0.0041202803 -0.0025045486 -235.41146 0 315270 -235.41146 -235.41146 0.0060190329 0.0068678003 -0.00058314231 0.011772441 -235.41146 0 Loop time of 0.277385 on 1 procs for 726 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 = -235.411303097 -235.411458865 -235.411458865 Force two-norm initial, final = 0.196653 2.98212e-05 Force max component initial, final = 0.171956 2.5216e-05 Final line search alpha, max atom move = 1 2.5216e-05 Iterations, force evaluations = 726 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15215 | 0.15215 | 0.15215 | 0.0 | 54.85 Neigh | 0.073451 | 0.073451 | 0.073451 | 0.0 | 26.48 Comm | 0.016574 | 0.016574 | 0.016574 | 0.0 | 5.98 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.04 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.22 Other | | 0.03449 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5855 Ave neighs/atom = 50.4741 Neighbor list builds = 360 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315270 -235.38115 -235.38115 -18.04481 -93.445834 10.589063 28.722342 -235.38115 0 315300 -235.38127 -235.38127 -13.66101 -18.092852 -15.614194 -7.2759843 -235.38127 0 315400 -235.38132 -235.38132 -2.4771691 -0.16745491 -1.3537234 -5.9103291 -235.38132 0 315500 -235.38133 -235.38133 1.8931672 0.87704841 1.3852187 3.4172344 -235.38133 0 315600 -235.38134 -235.38134 -0.46638001 -0.55226496 -0.34499337 -0.50188171 -235.38134 0 315700 -235.38134 -235.38134 0.0019605151 -0.006972204 0.00055928412 0.012294465 -235.38134 0 315800 -235.38134 -235.38134 0.0028461726 0.014848648 -0.005650572 -0.00065955852 -235.38134 0 315900 -235.38134 -235.38134 0.030166136 0.038081469 0.035000544 0.017416394 -235.38134 0 316000 -235.38134 -235.38134 0.0036777679 0.0059605809 0.0075300197 -0.0024572969 -235.38134 0 316100 -235.38134 -235.38134 -4.369934e-05 -5.3860545e-05 -4.2928905e-05 -3.4308568e-05 -235.38134 0 316200 -235.38134 -235.38134 -3.3427096e-08 -2.2305166e-07 4.0767124e-07 -2.8490087e-07 -235.38134 0 316238 -235.38134 -235.38134 -7.0550144e-08 -7.1278228e-08 -5.4524758e-08 -8.5847446e-08 -235.38134 0 Loop time of 0.395051 on 1 procs for 968 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.381154081 -235.381336734 -235.381336734 Force two-norm initial, final = 0.212495 2.93794e-10 Force max component initial, final = 0.200193 1.83871e-10 Final line search alpha, max atom move = 1 1.83871e-10 Iterations, force evaluations = 968 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23578 | 0.23578 | 0.23578 | 0.0 | 59.68 Neigh | 0.085936 | 0.085936 | 0.085936 | 0.0 | 21.75 Comm | 0.021914 | 0.021914 | 0.021914 | 0.0 | 5.55 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.05 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.23 Other | | 0.05033 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 402 Dangerous builds = 356 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316238 -235.34752 -235.34752 6.1383572 -55.872527 1.4736213 72.813978 -235.34752 0 316300 -235.34802 -235.34802 1.6801043 0.65173894 1.1735685 3.2150054 -235.34802 0 316400 -235.34803 -235.34803 0.6358374 -0.048587687 0.78688088 1.169219 -235.34803 0 316500 -235.34803 -235.34803 -0.0063835034 0.03916096 -0.12641817 0.068106702 -235.34803 0 316600 -235.34803 -235.34803 -0.028306243 -0.018497144 -0.027302429 -0.039119155 -235.34803 0 316700 -235.34803 -235.34803 0.0098683959 0.0031277305 0.019512622 0.0069648355 -235.34803 0 316800 -235.34803 -235.34803 0.0085933381 0.013985023 0.0071274731 0.0046675183 -235.34803 0 316900 -235.34803 -235.34803 0.031442545 0.036377561 0.027799604 0.03015047 -235.34803 0 317000 -235.34803 -235.34803 0.0014215631 0.01088049 -0.0064901996 -0.0001256014 -235.34803 0 317100 -235.34803 -235.34803 -0.0047401889 -0.0048496204 -0.0043244434 -0.0050465029 -235.34803 0 317168 -235.34803 -235.34803 0.0017214044 0.0031765489 0.0006708783 0.0013167859 -235.34803 0 Loop time of 0.449158 on 1 procs for 930 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.347516172 -235.34802898 -235.34802898 Force two-norm initial, final = 0.202945 7.54233e-06 Force max component initial, final = 0.155987 6.80695e-06 Final line search alpha, max atom move = 1 6.80695e-06 Iterations, force evaluations = 930 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34326 | 0.34326 | 0.34326 | 0.0 | 76.42 Neigh | 0.019381 | 0.019381 | 0.019381 | 0.0 | 4.31 Comm | 0.014822 | 0.014822 | 0.014822 | 0.0 | 3.30 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.17 Other | | 0.07077 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 92 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317168 -235.31997 -235.31997 59.585347 35.632663 -5.9050024 149.02838 -235.31997 0 317200 -235.32103 -235.32103 -17.968735 1.0510863 -10.155604 -44.801687 -235.32103 0 317300 -235.32137 -235.32137 9.6111462 1.1243871 5.845723 21.863328 -235.32137 0 317400 -235.32149 -235.32149 -11.277918 -15.075879 -12.953667 -5.8042079 -235.32149 0 317500 -235.32155 -235.32155 -3.0585413 0.089849442 -1.687755 -7.5777182 -235.32155 0 317600 -235.32158 -235.32158 3.4348407 0.38417167 2.0585221 7.8618284 -235.32158 0 317700 -235.3216 -235.3216 -5.1411469 -6.7951546 -5.8740368 -2.7542494 -235.3216 0 317800 -235.32161 -235.32161 -1.8888365 0.12850546 -0.9904873 -4.8045276 -235.32161 0 317900 -235.32162 -235.32162 2.8105274 1.284571 2.1166148 5.0303963 -235.32162 0 318000 -235.32163 -235.32163 -2.8873093 -4.0143747 -3.3886389 -1.2589144 -235.32163 0 318100 -235.32164 -235.32164 -0.85931937 0.96083294 -0.043855508 -3.4949355 -235.32164 0 318200 -235.32168 -235.32168 -29.867613 -37.032606 -33.160806 -19.409427 -235.32168 0 318300 -235.32171 -235.32171 1.1949123 1.1658057 1.3997078 1.0192233 -235.32171 0 318400 -235.32171 -235.32171 0.38622537 -1.5193624 1.0044993 1.6735392 -235.32171 0 318500 -235.32172 -235.32172 -0.20067112 -0.32393575 0.30125804 -0.57933566 -235.32172 0 318600 -235.32172 -235.32172 0.018840776 -0.0040992475 0.022591909 0.038029667 -235.32172 0 318700 -235.32172 -235.32172 0.012105513 0.016195561 0.013627255 0.0064937234 -235.32172 0 318706 -235.32172 -235.32172 0.00095463807 0.0055946711 0.0017646987 -0.0044954556 -235.32172 0 Loop time of 1.34763 on 1 procs for 1538 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.319972436 -235.321716745 -235.321716745 Force two-norm initial, final = 0.338968 2.87241e-05 Force max component initial, final = 0.319266 1.19837e-05 Final line search alpha, max atom move = 1 1.19837e-05 Iterations, force evaluations = 1538 3076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61635 | 0.61635 | 0.61635 | 0.0 | 45.74 Neigh | 0.51051 | 0.51051 | 0.51051 | 0.0 | 37.88 Comm | 0.074405 | 0.074405 | 0.074405 | 0.0 | 5.52 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.02 Modify | 0.0014687 | 0.0014687 | 0.0014687 | 0.0 | 0.11 Other | | 0.1446 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1781 Dangerous builds = 1580 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318706 -235.30992 -235.30992 90.034647 104.2085 -5.6679269 171.56337 -235.30992 0 318800 -235.31144 -235.31144 12.557661 20.377521 17.014754 0.28070911 -235.31144 0 318900 -235.31174 -235.31174 -15.46597 -13.665409 -14.45718 -18.27532 -235.31174 0 319000 -235.31184 -235.31184 -5.6683114 -12.082012 -9.6609646 4.7380424 -235.31184 0 319100 -235.31204 -235.31204 7.7036193 6.7689746 -1.0504164 17.3923 -235.31204 0 319200 -235.31209 -235.31209 0.61588877 -2.1916091 -1.2569442 5.2962196 -235.31209 0 319300 -235.31209 -235.31209 0.51744733 0.41904939 0.61898989 0.51430271 -235.31209 0 319400 -235.31209 -235.31209 0.017039392 -0.054254445 0.063842723 0.041529897 -235.31209 0 319500 -235.31209 -235.31209 -0.021143055 -0.011161144 -0.01359162 -0.038676402 -235.31209 0 319600 -235.31209 -235.31209 -0.03536638 -0.028982656 -0.021194441 -0.055922042 -235.31209 0 319700 -235.31209 -235.31209 -0.014014284 -0.012163545 -0.021857286 -0.0080220203 -235.31209 0 319800 -235.31209 -235.31209 -0.015952432 -0.026279289 -0.019850598 -0.0017274085 -235.31209 0 319900 -235.31209 -235.31209 -0.0052389227 -0.005543879 -0.0054791603 -0.0046937289 -235.31209 0 320000 -235.31209 -235.31209 -0.0037356225 0.0015538341 0.002722521 -0.015483223 -235.31209 0 320005 -235.31209 -235.31209 -0.00061271309 -0.0068592265 -0.0024307148 0.0074518021 -235.31209 0 Loop time of 1.13216 on 1 procs for 1299 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.309922085 -235.312092886 -235.312092886 Force two-norm initial, final = 0.439981 2.30605e-05 Force max component initial, final = 0.367609 1.59648e-05 Final line search alpha, max atom move = 1 1.59648e-05 Iterations, force evaluations = 1299 2597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64437 | 0.64437 | 0.64437 | 0.0 | 56.92 Neigh | 0.28584 | 0.28584 | 0.28584 | 0.0 | 25.25 Comm | 0.060765 | 0.060765 | 0.060765 | 0.0 | 5.37 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.11 Other | | 0.1397 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 728 Dangerous builds = 619 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320005 -235.31136 -235.31136 5.5426291 3.8178705 -3.3438517 16.153868 -235.31136 0 320100 -235.31138 -235.31138 -0.94047255 -0.65844443 -0.73542741 -1.4275458 -235.31138 0 320200 -235.31139 -235.31139 0.12353048 0.083195421 0.0089120744 0.27848395 -235.31139 0 320300 -235.31139 -235.31139 0.060455554 0.046174927 0.023234515 0.11195722 -235.31139 0 320400 -235.31139 -235.31139 0.17820149 0.089122861 0.076502057 0.36897956 -235.31139 0 320500 -235.31139 -235.31139 0.042069324 0.095947841 -0.039135639 0.06939577 -235.31139 0 320600 -235.31139 -235.31139 0.039775085 0.041922374 0.070100824 0.0073020575 -235.31139 0 320700 -235.31139 -235.31139 0.017598847 0.045134976 0.0075435687 0.0001179956 -235.31139 0 320800 -235.31139 -235.31139 -0.0014764868 -0.0031668575 -0.0015159695 0.00025336648 -235.31139 0 320900 -235.31139 -235.31139 0.00014969714 0.00010835326 -0.00020115435 0.00054189252 -235.31139 0 320907 -235.31139 -235.31139 -1.2708007e-06 -0.00022300353 0.00015592438 6.3266739e-05 -235.31139 0 Loop time of 0.69231 on 1 procs for 902 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.311364195 -235.311385462 -235.311385462 Force two-norm initial, final = 0.0376284 6.79807e-07 Force max component initial, final = 0.0346212 4.77939e-07 Final line search alpha, max atom move = 1 4.77939e-07 Iterations, force evaluations = 902 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53515 | 0.53515 | 0.53515 | 0.0 | 77.30 Neigh | 0.052199 | 0.052199 | 0.052199 | 0.0 | 7.54 Comm | 0.033548 | 0.033548 | 0.033548 | 0.0 | 4.85 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.13 Other | | 0.07034 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 132 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320907 -235.31256 -235.31256 -12.47105 -11.929244 4.8153857 -30.299292 -235.31256 0 321000 -235.31264 -235.31264 -0.13671041 -0.016976666 -0.18627022 -0.20688433 -235.31264 0 321100 -235.31264 -235.31264 -0.034962111 0.14288122 -0.0066480287 -0.24111953 -235.31264 0 321200 -235.31264 -235.31264 -0.054347443 -0.07071278 -0.060354277 -0.031975272 -235.31264 0 321300 -235.31264 -235.31264 -0.037304372 -0.079289654 -0.01328336 -0.019340102 -235.31264 0 321371 -235.31264 -235.31264 -0.0099465771 -0.00556644 -0.012593209 -0.011680082 -235.31264 0 Loop time of 0.289906 on 1 procs for 464 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.312560122 -235.312642834 -235.312642834 Force two-norm initial, final = 0.0727697 3.91828e-05 Force max component initial, final = 0.0649387 2.69855e-05 Final line search alpha, max atom move = 1 2.69855e-05 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20701 | 0.20701 | 0.20701 | 0.0 | 71.41 Neigh | 0.030933 | 0.030933 | 0.030933 | 0.0 | 10.67 Comm | 0.0087874 | 0.0087874 | 0.0087874 | 0.0 | 3.03 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.17 Other | | 0.0426 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 60 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321371 -235.32289 -235.32289 -81.626784 -92.661174 11.368387 -163.58756 -235.32289 0 321400 -235.32355 -235.32355 -48.030292 -40.719785 -43.928172 -59.442921 -235.32355 0 321500 -235.32447 -235.32447 -13.822784 -32.066203 -22.227115 12.824967 -235.32447 0 321600 -235.32479 -235.32479 7.7057036 13.167031 10.274718 -0.32463795 -235.32479 0 321700 -235.32492 -235.32492 -11.218365 -9.6109563 -10.39775 -13.646388 -235.32492 0 321800 -235.32499 -235.32499 -4.3844857 -10.120224 -6.9126829 3.8794496 -235.32499 0 321900 -235.32503 -235.32503 3.1916283 5.3769537 4.1682651 0.029666026 -235.32503 0 322000 -235.32506 -235.32506 -5.5401987 -4.7254024 -5.1454346 -6.7497589 -235.32506 0 322100 -235.32514 -235.32514 -4.4138426 -4.9146551 -4.6214919 -3.7053808 -235.32514 0 322200 -235.32521 -235.32521 0.88606745 0.42209186 0.70315216 1.5329583 -235.32521 0 322300 -235.32522 -235.32522 -0.60438335 -0.62659371 -0.68234641 -0.50420992 -235.32522 0 322400 -235.32522 -235.32522 0.02170993 0.015415921 0.044868728 0.0048451393 -235.32522 0 322500 -235.32522 -235.32522 -0.0061185049 -0.016078795 0.017550158 -0.019826878 -235.32522 0 322600 -235.32522 -235.32522 -0.012813839 -0.0064893556 -0.014116313 -0.017835847 -235.32522 0 322700 -235.32522 -235.32522 -0.0030805374 -0.0073457559 0.010337166 -0.012233022 -235.32522 0 322800 -235.32522 -235.32522 0.0028557555 0.0014370237 0.0066541669 0.00047607586 -235.32522 0 322866 -235.32522 -235.32522 0.00073922223 0.0013988643 -0.00016254847 0.00098135088 -235.32522 0 Loop time of 0.884687 on 1 procs for 1495 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322887362 -235.32522432 -235.32522432 Force two-norm initial, final = 0.413389 3.87355e-06 Force max component initial, final = 0.350594 2.99914e-06 Final line search alpha, max atom move = 1 2.99914e-06 Iterations, force evaluations = 1495 2990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44494 | 0.44494 | 0.44494 | 0.0 | 50.29 Neigh | 0.30103 | 0.30103 | 0.30103 | 0.0 | 34.03 Comm | 0.052254 | 0.052254 | 0.052254 | 0.0 | 5.91 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.03 Modify | 0.0014653 | 0.0014653 | 0.0014653 | 0.0 | 0.17 Other | | 0.08476 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1356 Dangerous builds = 1201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322866 -235.35198 -235.35198 -55.202217 -31.253446 12.170087 -146.52329 -235.35198 0 322900 -235.35348 -235.35348 -1.4355854 1.8294603 1.1452939 -7.2815103 -235.35348 0 323000 -235.35358 -235.35358 -1.3580096 0.092413005 -0.98673123 -3.1797106 -235.35358 0 323100 -235.3536 -235.3536 -0.056015275 -0.1556163 -0.11027659 0.097847062 -235.3536 0 323200 -235.3536 -235.3536 -0.070623791 0.025262998 -0.090347945 -0.14678643 -235.3536 0 323300 -235.3536 -235.3536 0.019483064 0.0097811029 0.025635569 0.023032521 -235.3536 0 323400 -235.3536 -235.3536 0.012976392 0.013071209 0.037254954 -0.011396988 -235.3536 0 323500 -235.3536 -235.3536 0.03793561 0.042668074 0.066577043 0.0045617137 -235.3536 0 323600 -235.3536 -235.3536 9.8376803e-05 0.00016142583 1.002785e-05 0.00012367673 -235.3536 0 323644 -235.3536 -235.3536 0.0013428237 0.00081723453 0.0018606632 0.0013505733 -235.3536 0 Loop time of 0.279307 on 1 procs for 778 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.351983812 -235.353601269 -235.353601269 Force two-norm initial, final = 0.332843 5.25498e-06 Force max component initial, final = 0.313942 3.98421e-06 Final line search alpha, max atom move = 1 3.98421e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18149 | 0.18149 | 0.18149 | 0.0 | 64.98 Neigh | 0.040282 | 0.040282 | 0.040282 | 0.0 | 14.42 Comm | 0.01549 | 0.01549 | 0.01549 | 0.0 | 5.55 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.05 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.25 Other | | 0.04123 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 184 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323644 -235.38654 -235.38654 -5.5088638 56.891395 -4.1934906 -69.224496 -235.38654 0 323700 -235.38694 -235.38694 2.9627133 5.1646354 4.0383671 -0.31486263 -235.38694 0 323800 -235.38696 -235.38696 -3.2778242 -2.5869693 -2.8909561 -4.3555471 -235.38696 0 323900 -235.38697 -235.38697 -1.2911196 -2.560648 -1.9121812 0.59947053 -235.38697 0 324000 -235.38698 -235.38698 -0.78703592 -0.39350202 -1.5633272 -0.4042785 -235.38698 0 324100 -235.38699 -235.38699 0.16181639 0.20350957 0.30952038 -0.027580775 -235.38699 0 324200 -235.38699 -235.38699 0.04368475 0.036719556 -0.0013516732 0.095686366 -235.38699 0 324300 -235.38699 -235.38699 0.015332455 0.0088715833 0.0083104326 0.028815349 -235.38699 0 324400 -235.38699 -235.38699 0.060227794 0.07676595 0.062236655 0.041680776 -235.38699 0 324500 -235.38699 -235.38699 -8.2343518e-05 0.0022165032 -0.0033506551 0.00088712136 -235.38699 0 324600 -235.38699 -235.38699 -0.00034363953 -0.00039629028 -0.00049464036 -0.00013998795 -235.38699 0 324629 -235.38699 -235.38699 -0.0036941249 -0.0036730644 -0.002416481 -0.0049928293 -235.38699 0 Loop time of 0.674349 on 1 procs for 985 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.386535429 -235.386985337 -235.386985337 Force two-norm initial, final = 0.198257 1.42866e-05 Force max component initial, final = 0.148299 1.06988e-05 Final line search alpha, max atom move = 1 1.06988e-05 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30379 | 0.30379 | 0.30379 | 0.0 | 45.05 Neigh | 0.25408 | 0.25408 | 0.25408 | 0.0 | 37.68 Comm | 0.042906 | 0.042906 | 0.042906 | 0.0 | 6.36 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.15 Other | | 0.07237 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 472 Dangerous builds = 415 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324629 -235.41575 -235.41575 17.321316 91.882961 -13.251171 -26.667842 -235.41575 0 324700 -235.41591 -235.41591 -0.6803065 -1.1784079 -1.247955 0.38544344 -235.41591 0 324800 -235.41591 -235.41591 0.021100377 -0.0066840585 0.079572101 -0.0095869115 -235.41591 0 324900 -235.41591 -235.41591 -0.0067719651 0.0036033251 -0.014193138 -0.0097260823 -235.41591 0 325000 -235.41591 -235.41591 -0.00069172294 2.8584953e-06 -0.0015918666 -0.00048616067 -235.41591 0 325100 -235.41591 -235.41591 0.00021963846 0.00029025259 -0.0020868702 0.002455533 -235.41591 0 325200 -235.41591 -235.41591 0.00011477971 0.00035982237 -6.4073846e-05 4.8590599e-05 -235.41591 0 325253 -235.41591 -235.41591 -3.4982687e-06 2.3454534e-06 -3.4342475e-05 2.1502216e-05 -235.41591 0 Loop time of 0.278024 on 1 procs for 624 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.415750666 -235.415914094 -235.415914094 Force two-norm initial, final = 0.208491 9.18217e-08 Force max component initial, final = 0.196838 7.35955e-08 Final line search alpha, max atom move = 1 7.35955e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20097 | 0.20097 | 0.20097 | 0.0 | 72.29 Neigh | 0.004745 | 0.004745 | 0.004745 | 0.0 | 1.71 Comm | 0.0099034 | 0.0099034 | 0.0099034 | 0.0 | 3.56 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.04 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.21 Other | | 0.0617 | | | 22.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325253 -235.43608 -235.43608 1.3754222 72.301019 -28.799922 -39.37483 -235.43608 0 325300 -235.43624 -235.43624 -2.2682639 0.91015616 -0.93666897 -6.7782788 -235.43624 0 325400 -235.43625 -235.43625 0.10055313 0.052107819 -0.15443421 0.40398577 -235.43625 0 325500 -235.43625 -235.43625 -0.025902246 -0.031881843 0.017130386 -0.062955282 -235.43625 0 325600 -235.43625 -235.43625 -0.021015946 -0.022136964 -0.029481145 -0.01142973 -235.43625 0 325700 -235.43625 -235.43625 -0.0024229513 -0.015151809 0.010887541 -0.0030045853 -235.43625 0 325800 -235.43625 -235.43625 -0.00048347851 0.0001306815 -0.0023298211 0.00074870411 -235.43625 0 325900 -235.43625 -235.43625 -9.0074249e-05 0.00011224188 -6.4594916e-05 -0.00031786971 -235.43625 0 326000 -235.43625 -235.43625 0.00019901624 2.9109281e-05 -3.1220248e-06 0.00057106146 -235.43625 0 326075 -235.43625 -235.43625 5.9424625e-08 5.4227031e-08 8.1788263e-08 4.2258582e-08 -235.43625 0 Loop time of 0.337617 on 1 procs for 822 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 = -235.436081221 -235.436246616 -235.436246616 Force two-norm initial, final = 0.188501 2.32835e-10 Force max component initial, final = 0.154895 1.75274e-10 Final line search alpha, max atom move = 1 1.75274e-10 Iterations, force evaluations = 822 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25695 | 0.25695 | 0.25695 | 0.0 | 76.11 Neigh | 0.022899 | 0.022899 | 0.022899 | 0.0 | 6.78 Comm | 0.013209 | 0.013209 | 0.013209 | 0.0 | 3.91 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.05 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.23 Other | | 0.04362 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326075 -235.44772 -235.44772 -44.512623 17.822764 -54.052327 -97.308305 -235.44772 0 326100 -235.44811 -235.44811 -5.8146205 -1.971186 -3.1925306 -12.280145 -235.44811 0 326200 -235.44816 -235.44816 4.5246074 2.8886105 3.1331996 7.5520122 -235.44816 0 326300 -235.44817 -235.44817 -4.0444205 -5.0419338 -4.8713321 -2.2199957 -235.44817 0 326400 -235.44818 -235.44818 -1.0634858 0.316176 0.10276068 -3.609394 -235.44818 0 326500 -235.44821 -235.44821 -6.366697 -9.0774282 -7.0671073 -2.9555555 -235.44821 0 326600 -235.44822 -235.44822 0.25671893 -0.00055131239 0.63942282 0.13128529 -235.44822 0 326700 -235.44822 -235.44822 0.033794788 0.057957517 -0.0029765223 0.04640337 -235.44822 0 326800 -235.44822 -235.44822 -0.0048554791 0.0052096755 -0.038322053 0.018545941 -235.44822 0 326810 -235.44822 -235.44822 -0.0075316659 -0.0064791831 -0.010021722 -0.0060940922 -235.44822 0 Loop time of 0.52282 on 1 procs for 735 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.44771683 -235.448219358 -235.448219358 Force two-norm initial, final = 0.245725 3.69176e-05 Force max component initial, final = 0.208472 2.14726e-05 Final line search alpha, max atom move = 1 2.14726e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30624 | 0.30624 | 0.30624 | 0.0 | 58.57 Neigh | 0.14513 | 0.14513 | 0.14513 | 0.0 | 27.76 Comm | 0.025675 | 0.025675 | 0.025675 | 0.0 | 4.91 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.15 Other | | 0.04487 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 686 Dangerous builds = 633 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326810 -235.4537 -235.4537 -93.717192 -36.024476 -79.553796 -165.5733 -235.4537 0 326900 -235.45496 -235.45496 1.9613104 4.1332413 3.9090534 -2.1583636 -235.45496 0 327000 -235.45508 -235.45508 -2.6139214 0.22128285 0.40673831 -8.4697852 -235.45508 0 327100 -235.45511 -235.45511 -0.19447354 -0.1814334 -0.22853317 -0.17345404 -235.45511 0 327200 -235.45511 -235.45511 0.087338838 0.075239082 0.056304934 0.1304725 -235.45511 0 327300 -235.45511 -235.45511 0.69043682 0.24454993 0.54626711 1.2804934 -235.45511 0 327400 -235.45511 -235.45511 -5.7025026e-07 5.6040625e-05 -0.00011427214 5.6520769e-05 -235.45511 0 327500 -235.45511 -235.45511 -4.7703703e-07 6.9434407e-08 1.171527e-06 -2.6720725e-06 -235.45511 0 327517 -235.45511 -235.45511 -4.2196899e-08 -2.6192696e-08 -5.1219277e-08 -4.9178724e-08 -235.45511 0 Loop time of 0.412357 on 1 procs for 707 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.453697788 -235.455110971 -235.455110971 Force two-norm initial, final = 0.407347 1.72533e-09 Force max component initial, final = 0.354696 3.66139e-10 Final line search alpha, max atom move = 0.5 1.83069e-10 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25351 | 0.25351 | 0.25351 | 0.0 | 61.48 Neigh | 0.080887 | 0.080887 | 0.080887 | 0.0 | 19.62 Comm | 0.01918 | 0.01918 | 0.01918 | 0.0 | 4.65 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.17 Other | | 0.05792 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 384 Dangerous builds = 348 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327517 -235.45747 -235.45747 -100.36138 -44.395725 -86.697399 -169.99103 -235.45747 0 327600 -235.45872 -235.45872 1.8031683 4.175465 4.3591593 -3.1251193 -235.45872 0 327700 -235.45885 -235.45885 -2.4387826 -5.3036562 -5.5685964 3.5559048 -235.45885 0 327800 -235.45887 -235.45887 1.3638398 1.9657472 1.1608888 0.96488352 -235.45887 0 327900 -235.45888 -235.45888 0.053670523 -0.059432892 0.29607098 -0.075626514 -235.45888 0 328000 -235.45888 -235.45888 0.039871204 0.04941673 -0.0014086132 0.071605496 -235.45888 0 328100 -235.45888 -235.45888 0.037426956 0.039293882 0.0037519656 0.069235019 -235.45888 0 328200 -235.45888 -235.45888 0.052075558 0.063361631 0.10074645 -0.0078814035 -235.45888 0 328300 -235.45888 -235.45888 -0.070635295 -0.13235877 0.036647546 -0.11619466 -235.45888 0 328400 -235.45888 -235.45888 -0.057932999 -0.038025308 -0.10538162 -0.030392067 -235.45888 0 328500 -235.45888 -235.45888 -0.018909459 -0.011109816 -0.024882529 -0.020736033 -235.45888 0 328600 -235.45888 -235.45888 -0.0010738647 -0.00045782898 -0.0019671655 -0.00079659976 -235.45888 0 328700 -235.45888 -235.45888 9.2625147e-05 0.011107406 0.01815061 -0.028980141 -235.45888 0 328793 -235.45888 -235.45888 -0.00042211195 -0.0043246324 -0.006746248 0.0098045446 -235.45888 0 Loop time of 0.571932 on 1 procs for 1276 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.457465032 -235.45888435 -235.45888435 Force two-norm initial, final = 0.425893 2.77429e-05 Force max component initial, final = 0.364094 2.10035e-05 Final line search alpha, max atom move = 1 2.10035e-05 Iterations, force evaluations = 1276 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34694 | 0.34694 | 0.34694 | 0.0 | 60.66 Neigh | 0.11202 | 0.11202 | 0.11202 | 0.0 | 19.59 Comm | 0.027337 | 0.027337 | 0.027337 | 0.0 | 4.78 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 0.22 Other | | 0.08419 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 378 Dangerous builds = 332 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328793 -235.45307 -235.45307 -48.857517 -8.9968652 -82.215976 -55.359709 -235.45307 0 328800 -235.45312 -235.45312 -5.0406239 25.288105 -31.033829 -9.376148 -235.45312 0 328900 -235.45317 -235.45317 -1.7494773 -3.4360536 -0.34799861 -1.4643797 -235.45317 0 329000 -235.45317 -235.45317 0.10153651 0.071872821 0.15294583 0.079790861 -235.45317 0 329100 -235.45317 -235.45317 0.035601478 0.067274466 0.070265221 -0.030735251 -235.45317 0 329200 -235.45317 -235.45317 0.015015632 0.0043206767 0.028792196 0.011934024 -235.45317 0 329231 -235.45317 -235.45317 -0.00095203163 -0.0033177945 0.000875331 -0.00041363135 -235.45317 0 Loop time of 0.160339 on 1 procs for 438 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.45306568 -235.453168637 -235.453168637 Force two-norm initial, final = 0.213686 7.82102e-06 Force max component initial, final = 0.176059 7.10219e-06 Final line search alpha, max atom move = 1 7.10219e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11458 | 0.11458 | 0.11458 | 0.0 | 71.46 Neigh | 0.011633 | 0.011633 | 0.011633 | 0.0 | 7.26 Comm | 0.0081105 | 0.0081105 | 0.0081105 | 0.0 | 5.06 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.04 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.28 Other | | 0.0255 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329231 -235.43175 -235.43175 11.618987 18.358081 -64.560938 81.059817 -235.43175 0 329300 -235.4323 -235.4323 -1.1169994 -3.1517986 -1.9835281 1.7843286 -235.4323 0 329400 -235.4323 -235.4323 1.1573222 1.8669505 2.6807879 -1.0757719 -235.4323 0 329500 -235.4323 -235.4323 -0.17117897 -0.20061233 -0.18560997 -0.1273146 -235.4323 0 329570 -235.4323 -235.4323 -0.014593961 -0.022676063 -0.0085134269 -0.012592394 -235.4323 0 Loop time of 0.122903 on 1 procs for 339 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 = -235.431751094 -235.432303092 -235.432303092 Force two-norm initial, final = 0.23141 6.34781e-05 Force max component initial, final = 0.173566 4.85484e-05 Final line search alpha, max atom move = 1 4.85484e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080304 | 0.080304 | 0.080304 | 0.0 | 65.34 Neigh | 0.017629 | 0.017629 | 0.017629 | 0.0 | 14.34 Comm | 0.0067272 | 0.0067272 | 0.0067272 | 0.0 | 5.47 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.04 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.26 Other | | 0.01787 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329570 -235.39566 -235.39566 82.268038 48.581225 -25.715126 223.93801 -235.39566 0 329600 -235.39823 -235.39823 1.3083591 3.5606317 6.7456874 -6.381242 -235.39823 0 329700 -235.39839 -235.39839 -6.2579278 -5.7414843 -5.2227504 -7.8095486 -235.39839 0 329800 -235.39843 -235.39843 0.44708197 -0.0020442182 1.0884096 0.25488057 -235.39843 0 329900 -235.39844 -235.39844 -0.91455135 -1.3092465 -0.54126994 -0.8931376 -235.39844 0 330000 -235.39844 -235.39844 -0.0070161566 -0.057358624 0.018685144 0.01762501 -235.39844 0 330100 -235.39844 -235.39844 -0.027109222 -0.029406595 -0.020600368 -0.031320702 -235.39844 0 330200 -235.39844 -235.39844 0.0038526011 -0.0014337982 0.0026042609 0.010387341 -235.39844 0 330300 -235.39844 -235.39844 6.6697567e-05 0.00063301524 -0.0005042158 7.1293263e-05 -235.39844 0 330374 -235.39844 -235.39844 1.3537769e-07 2.7863257e-07 -7.175747e-07 8.450752e-07 -235.39844 0 Loop time of 0.444287 on 1 procs for 804 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.395656433 -235.398439128 -235.398439128 Force two-norm initial, final = 0.507499 6.61258e-09 Force max component initial, final = 0.479497 1.82128e-09 Final line search alpha, max atom move = 1 1.82128e-09 Iterations, force evaluations = 804 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24959 | 0.24959 | 0.24959 | 0.0 | 56.18 Neigh | 0.096171 | 0.096171 | 0.096171 | 0.0 | 21.65 Comm | 0.018736 | 0.018736 | 0.018736 | 0.0 | 4.22 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.19 Other | | 0.07882 | | | 17.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 248 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330374 -235.35347 -235.35347 152.52711 83.3785 38.775127 335.42771 -235.35347 0 330400 -235.35714 -235.35714 16.799933 4.0362939 -5.4599528 51.823458 -235.35714 0 330500 -235.3577 -235.3577 -22.255523 -25.171538 -30.034337 -11.560695 -235.3577 0 330600 -235.3579 -235.3579 -5.6812617 -3.0940692 0.19392324 -14.143639 -235.3579 0 330700 -235.35802 -235.35802 6.5306727 3.9790164 0.74202654 14.870975 -235.35802 0 330800 -235.35827 -235.35827 -5.0837034 -4.6784509 -4.3327105 -6.2399487 -235.35827 0 330900 -235.35829 -235.35829 -1.9009511 -3.1158425 -4.7715093 2.1844986 -235.35829 0 331000 -235.3583 -235.3583 2.1985221 2.7709587 3.60278 0.22182769 -235.3583 0 331100 -235.35841 -235.35841 0.95586555 0.18631974 -0.95482751 3.6361044 -235.35841 0 331200 -235.35846 -235.35846 0.2577484 -1.1684235 -2.9177329 4.8594016 -235.35846 0 331300 -235.35848 -235.35848 -0.47374964 -0.86370765 -1.2138984 0.65635716 -235.35848 0 331400 -235.35848 -235.35848 0.44988689 0.04540868 0.59027616 0.71397584 -235.35848 0 331500 -235.35848 -235.35848 0.12214811 1.9768003 -1.083218 -0.52713799 -235.35848 0 331600 -235.35848 -235.35848 0.024550851 0.01019535 0.05411635 0.0093408545 -235.35848 0 331621 -235.35848 -235.35848 -0.0017359639 -0.003308105 -0.006288221 0.0043884342 -235.35848 0 Loop time of 0.835417 on 1 procs for 1247 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.35347243 -235.358482323 -235.358482323 Force two-norm initial, final = 0.760625 2.81918e-05 Force max component initial, final = 0.718323 1.34744e-05 Final line search alpha, max atom move = 1 1.34744e-05 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37735 | 0.37735 | 0.37735 | 0.0 | 45.17 Neigh | 0.31448 | 0.31448 | 0.31448 | 0.0 | 37.64 Comm | 0.062738 | 0.062738 | 0.062738 | 0.0 | 7.51 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.03 Modify | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.16 Other | | 0.07927 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1343 Dangerous builds = 1183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331621 -235.31201 -235.31201 204.68888 90.70072 120.81028 402.55565 -235.31201 0 331700 -235.31663 -235.31663 -13.164905 -21.321447 -29.794361 11.621094 -235.31663 0 331800 -235.31692 -235.31692 8.13726 10.65277 13.214026 0.54498401 -235.31692 0 331900 -235.31707 -235.31707 -12.923008 -11.990811 -11.398968 -15.379246 -235.31707 0 332000 -235.31746 -235.31746 -3.4212045 -4.8187775 -6.2039946 0.75915861 -235.31746 0 332100 -235.31748 -235.31748 2.3851975 3.236505 4.0928063 -0.17371893 -235.31748 0 332200 -235.31749 -235.31749 -4.0569473 -3.6580137 -3.3702274 -5.1426007 -235.31749 0 332300 -235.3175 -235.3175 -1.6813437 -2.9122807 -4.0917486 1.9599982 -235.3175 0 332400 -235.31758 -235.31758 2.9691318 2.0412384 1.2486615 5.6174955 -235.31758 0 332500 -235.3176 -235.3176 -3.0951303 -3.6316361 -4.1953042 -1.4584506 -235.3176 0 332600 -235.3176 -235.3176 -0.77761863 0.13349686 0.94543788 -3.4117906 -235.3176 0 332700 -235.31766 -235.31766 -4.9015508 -5.2955193 -5.7636551 -3.6454781 -235.31766 0 332800 -235.3177 -235.3177 -2.2468216 -4.7557931 -0.22885389 -1.7558178 -235.3177 0 332900 -235.3177 -235.3177 1.8870788 1.9229934 0.72861671 3.0096263 -235.3177 0 333000 -235.3177 -235.3177 -1.3572463 -0.80584269 -1.638869 -1.6270271 -235.3177 0 333100 -235.3177 -235.3177 0.010813043 -0.024363968 0.047852368 0.0089507306 -235.3177 0 333200 -235.3177 -235.3177 0.0051662407 0.0012202517 0.0085101553 0.0057683152 -235.3177 0 333300 -235.3177 -235.3177 0.010797595 0.004509411 0.015599557 0.012283818 -235.3177 0 333400 -235.3177 -235.3177 0.010876519 0.053848656 -0.047845299 0.0266262 -235.3177 0 333500 -235.3177 -235.3177 0.023981742 -0.00026323585 0.050632619 0.021575842 -235.3177 0 333554 -235.3177 -235.3177 0.0064710652 0.0047729381 0.0084829905 0.0061572668 -235.3177 0 Loop time of 1.05607 on 1 procs for 1933 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 = -235.31201352 -235.317704025 -235.317704025 Force two-norm initial, final = 0.935035 2.79494e-05 Force max component initial, final = 0.862366 1.81786e-05 Final line search alpha, max atom move = 1 1.81786e-05 Iterations, force evaluations = 1933 3866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48652 | 0.48652 | 0.48652 | 0.0 | 46.07 Neigh | 0.3877 | 0.3877 | 0.3877 | 0.0 | 36.71 Comm | 0.069747 | 0.069747 | 0.069747 | 0.0 | 6.60 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.03 Modify | 0.0018387 | 0.0018387 | 0.0018387 | 0.0 | 0.17 Other | | 0.11 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1794 Dangerous builds = 1592 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333554 -235.27266 -235.27266 239.14943 109.79238 165.40151 442.25442 -235.27266 0 333600 -235.2784 -235.2784 15.926894 26.991437 33.435333 -12.64609 -235.2784 0 333700 -235.27854 -235.27854 -9.7033194 -11.545356 -12.656812 -4.9077896 -235.27854 0 333800 -235.27858 -235.27858 -3.5584764 -1.5369118 -0.52019213 -8.6183253 -235.27858 0 333900 -235.27862 -235.27862 4.2846513 2.1805921 1.1203105 9.5530514 -235.27862 0 334000 -235.27866 -235.27866 -7.0706971 -8.4152031 -9.2201291 -3.5767592 -235.27866 0 334100 -235.27869 -235.27869 -2.7916376 -1.2052782 -0.41251681 -6.7571177 -235.27869 0 334200 -235.27871 -235.27871 3.5856956 2.1088642 1.3776382 7.2705845 -235.27871 0 334300 -235.27894 -235.27894 8.87296 4.046413 1.7419948 20.830472 -235.27894 0 334400 -235.27901 -235.27901 -11.689182 -17.223031 -7.5248948 -10.319619 -235.27901 0 334500 -235.27902 -235.27902 -0.12434097 -0.093320241 -0.05497499 -0.22472767 -235.27902 0 334600 -235.27902 -235.27902 -0.0038255876 0.018361518 -0.040570954 0.010732674 -235.27902 0 334700 -235.27902 -235.27902 0.05402257 0.079566094 0.020520665 0.061980953 -235.27902 0 334800 -235.27902 -235.27902 0.0037747369 -0.011750209 0.019156971 0.0039174488 -235.27902 0 334830 -235.27902 -235.27902 0.01818266 0.024110923 0.010641148 0.019795909 -235.27902 0 Loop time of 0.930157 on 1 procs for 1276 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.272660147 -235.279019371 -235.279019371 Force two-norm initial, final = 1.0526 7.10557e-05 Force max component initial, final = 0.94781 5.17197e-05 Final line search alpha, max atom move = 1 5.17197e-05 Iterations, force evaluations = 1276 2551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4483 | 0.4483 | 0.4483 | 0.0 | 48.20 Neigh | 0.34531 | 0.34531 | 0.34531 | 0.0 | 37.12 Comm | 0.047776 | 0.047776 | 0.047776 | 0.0 | 5.14 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.14 Other | | 0.08728 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1322 Dangerous builds = 1164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334830 -235.23957 -235.23957 249.20332 120.4016 180.60524 446.60312 -235.23957 0 334900 -235.24477 -235.24477 -3.4642073 -7.3873079 -8.2321673 5.2268532 -235.24477 0 335000 -235.24481 -235.24481 3.0871373 4.7544143 5.1313564 -0.62435869 -235.24481 0 335100 -235.24484 -235.24484 -6.1141338 -5.5066948 -5.4441259 -7.3915808 -235.24484 0 335200 -235.24499 -235.24499 -5.0815674 -9.0346316 -9.8992233 3.6891526 -235.24499 0 335300 -235.24512 -235.24512 -56.550256 -66.892109 -69.546474 -33.212185 -235.24512 0 335400 -235.24515 -235.24515 0.39269071 -0.49054302 1.2117247 0.45689046 -235.24515 0 335500 -235.24515 -235.24515 0.060720186 0.17171382 0.052996799 -0.042550056 -235.24515 0 335600 -235.24515 -235.24515 -0.025807177 0.0090368494 -0.016945757 -0.069512623 -235.24515 0 335700 -235.24515 -235.24515 -0.023314371 -0.026261191 -0.01850769 -0.025174233 -235.24515 0 335800 -235.24515 -235.24515 -0.01699805 -0.0054555957 -0.037536132 -0.0080024228 -235.24515 0 335900 -235.24515 -235.24515 -0.0059548344 -0.0060170078 -0.007284883 -0.0045626125 -235.24515 0 335922 -235.24515 -235.24515 -0.0037922632 -0.0047648049 -0.005447791 -0.0011641937 -235.24515 0 Loop time of 0.655052 on 1 procs for 1092 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.239569035 -235.245152745 -235.245152745 Force two-norm initial, final = 1.07697 1.81208e-05 Force max component initial, final = 0.957585 1.16842e-05 Final line search alpha, max atom move = 1 1.16842e-05 Iterations, force evaluations = 1092 2183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3221 | 0.3221 | 0.3221 | 0.0 | 49.17 Neigh | 0.19361 | 0.19361 | 0.19361 | 0.0 | 29.56 Comm | 0.076528 | 0.076528 | 0.076528 | 0.0 | 11.68 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.17 Other | | 0.06147 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 761 Dangerous builds = 658 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335922 -235.21028 -235.21028 244.32303 125.88968 177.78089 429.29853 -235.21028 0 336000 -235.21406 -235.21406 -7.6712769 -15.805574 -16.049061 8.8408035 -235.21406 0 336100 -235.21422 -235.21422 5.8210208 9.4404077 9.5558318 -1.5331771 -235.21422 0 336200 -235.21432 -235.21432 -10.801492 -9.6821313 -9.7225795 -12.999764 -235.21432 0 336300 -235.21458 -235.21458 -2.4592988 -6.6905317 -6.7973103 6.1099457 -235.21458 0 336400 -235.21475 -235.21475 -0.9509782 -2.5915224 -2.6421169 2.3807047 -235.21475 0 336500 -235.21478 -235.21478 -3.1974824 -3.8531242 -3.7128442 -2.0264789 -235.21478 0 336600 -235.2148 -235.2148 0.67966045 0.40980271 0.70955327 0.91962536 -235.2148 0 336700 -235.2148 -235.2148 0.023902253 0.051128371 -0.023648504 0.044226892 -235.2148 0 336800 -235.2148 -235.2148 0.019926932 0.025935409 0.04644223 -0.012596842 -235.2148 0 336900 -235.2148 -235.2148 -0.0080963275 -0.029074865 -0.0082932348 0.013079118 -235.2148 0 337000 -235.2148 -235.2148 -0.001858027 0.0055229191 -0.035268895 0.024171895 -235.2148 0 337058 -235.2148 -235.2148 -1.2924677e-06 -8.1744234e-06 4.6791827e-06 -3.8216239e-07 -235.2148 0 Loop time of 0.650458 on 1 procs for 1136 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.210276355 -235.214802099 -235.214802099 Force two-norm initial, final = 1.04231 1.87985e-07 Force max component initial, final = 0.920884 5.29366e-08 Final line search alpha, max atom move = 0.5 2.64683e-08 Iterations, force evaluations = 1136 2269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32898 | 0.32898 | 0.32898 | 0.0 | 50.58 Neigh | 0.2151 | 0.2151 | 0.2151 | 0.0 | 33.07 Comm | 0.036236 | 0.036236 | 0.036236 | 0.0 | 5.57 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.17 Other | | 0.06884 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 900 Dangerous builds = 781 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337058 -235.18873 -235.18873 319.46714 208.31626 222.7057 527.37946 -235.18873 0 337100 -235.19483 -235.19483 -24.555887 -22.25472 -22.458997 -28.953943 -235.19483 0 337200 -235.19514 -235.19514 -7.9223645 -16.697881 -16.544903 9.4756905 -235.19514 0 337300 -235.19532 -235.19532 6.4589558 10.535928 10.475399 -1.6344594 -235.19532 0 337400 -235.19545 -235.19545 -12.059527 -10.779489 -10.888523 -14.51057 -235.19545 0 337500 -235.19559 -235.19559 -9.8941249 -12.261645 -12.283986 -5.136744 -235.19559 0 337600 -235.19564 -235.19564 -4.4304327 -1.4006487 -1.4889947 -10.401655 -235.19564 0 337700 -235.19568 -235.19568 5.0684885 2.6630967 2.7353164 9.8070523 -235.19568 0 337800 -235.19572 -235.19572 -7.2899722 -9.0330932 -9.0505739 -3.7862495 -235.19572 0 337900 -235.19575 -235.19575 -3.4271027 -1.1026425 -1.1710521 -8.0076134 -235.19575 0 338000 -235.19577 -235.19577 4.0667136 2.2315393 2.289543 7.6790586 -235.19577 0 338100 -235.1958 -235.1958 -5.7401224 -7.0743963 -7.0892285 -3.0567424 -235.1958 0 338200 -235.19582 -235.19582 -2.7382611 -0.77345983 -0.8286853 -6.612638 -235.19582 0 338300 -235.19583 -235.19583 3.3702498 1.8518226 1.8990197 6.3599072 -235.19583 0 338400 -235.19585 -235.19585 -4.7587975 -5.8590151 -5.8720544 -2.5453229 -235.19585 0 338500 -235.19586 -235.19586 -2.0367475 -0.38481331 -0.42816754 -5.2972617 -235.19586 0 338600 -235.19588 -235.19588 2.9425358 1.5910037 1.6322998 5.604304 -235.19588 0 338700 -235.19589 -235.19589 -4.0240803 -4.9782758 -4.9893129 -2.1046523 -235.19589 0 338800 -235.1959 -235.1959 -1.5830974 -0.1381429 -0.17404864 -4.4371006 -235.1959 0 338900 -235.19591 -235.19591 2.8519534 1.6863671 1.7237632 5.1457299 -235.19591 0 339000 -235.19592 -235.19592 -3.2926891 -4.1825227 -4.1900436 -1.505501 -235.19592 0 339100 -235.19593 -235.19593 -1.2439915 0.10546641 0.074030314 -3.9114711 -235.19593 0 339200 -235.19593 -235.19593 2.4208976 1.3727739 1.4052862 4.4846326 -235.19593 0 339300 -235.19594 -235.19594 -2.6679786 -3.488458 -3.4931674 -1.0223104 -235.19594 0 339400 -235.19595 -235.19595 -0.97742634 0.36659466 0.33749789 -3.6363716 -235.19595 0 339500 -235.19596 -235.19596 1.9364001 0.94694499 0.97522286 3.8870325 -235.19596 0 339600 -235.19611 -235.19611 1.6380791 4.0759485 0.43482733 0.40346135 -235.19611 0 339700 -235.19612 -235.19612 -0.69738008 -0.29107851 -1.093078 -0.70798374 -235.19612 0 339800 -235.19612 -235.19612 -0.052381724 0.3840823 -0.4968779 -0.044349568 -235.19612 0 339900 -235.19612 -235.19612 0.23915558 -0.65970185 0.53190646 0.84526212 -235.19612 0 339998 -235.19612 -235.19612 -0.0019012107 0.00099426073 0.00056427275 -0.0072621655 -235.19612 0 Loop time of 2.48171 on 1 procs for 2940 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.18873165 -235.196123986 -235.196123986 Force two-norm initial, final = 1.31929 1.60664e-05 Force max component initial, final = 1.13173 1.55814e-05 Final line search alpha, max atom move = 1 1.55814e-05 Iterations, force evaluations = 2940 5880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97209 | 0.97209 | 0.97209 | 0.0 | 39.17 Neigh | 1.1379 | 1.1379 | 1.1379 | 0.0 | 45.85 Comm | 0.17859 | 0.17859 | 0.17859 | 0.0 | 7.20 Output | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.02 Modify | 0.0031335 | 0.0031335 | 0.0031335 | 0.0 | 0.13 Other | | 0.1895 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 4225 Dangerous builds = 3807 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339998 -235.1884 -235.1884 330.49361 245.47528 236.21986 509.7857 -235.1884 0 340000 -235.18909 -235.18909 25.907744 32.057071 31.350753 14.31541 -235.18909 0 340100 -235.1935 -235.1935 7.3514013 3.8851838 3.6176773 14.551343 -235.1935 0 340200 -235.19357 -235.19357 -9.8276026 -12.12445 -12.350389 -5.0079695 -235.19357 0 340300 -235.19362 -235.19362 -4.0678713 -1.3618557 -1.1647414 -9.6770167 -235.19362 0 340400 -235.19366 -235.19366 4.8631848 2.6195003 2.4587907 9.5112634 -235.19366 0 340500 -235.19369 -235.19369 -6.7985213 -8.3895559 -8.5423586 -3.4636494 -235.19369 0 340600 -235.19372 -235.19372 -3.0364229 -1.028028 -0.88204119 -7.1991997 -235.19372 0 340700 -235.19374 -235.19374 3.8328151 2.2908597 2.1832761 7.0243095 -235.19374 0 340800 -235.19376 -235.19376 -5.1076885 -6.2602911 -6.3708588 -2.6919157 -235.19376 0 340900 -235.19377 -235.19377 -2.1896644 -0.5447003 -0.42489371 -5.5993991 -235.19377 0 341000 -235.19378 -235.19378 3.1354676 1.8143471 1.7219764 5.8700793 -235.19378 0 341100 -235.1938 -235.1938 -4.0830317 -5.0319063 -5.1223707 -2.0948182 -235.1938 0 341200 -235.19381 -235.19381 -1.5646931 -0.1893068 -0.088074595 -4.416698 -235.19381 0 341300 -235.19382 -235.19382 2.9161545 1.8059052 1.7295135 5.2130448 -235.19382 0 341400 -235.19383 -235.19383 -3.1410446 -3.9936714 -4.0728782 -1.3565843 -235.19383 0 341500 -235.19384 -235.19384 -1.1120545 0.16601311 0.26146834 -3.7636451 -235.19384 0 341600 -235.19384 -235.19384 2.6116795 1.5862525 1.5155165 4.7332696 -235.19384 0 341700 -235.19385 -235.19385 -2.4328392 -3.1163205 -3.1795037 -1.0026935 -235.19385 0 341800 -235.19398 -235.19398 0.020261469 2.209383 2.3847188 -4.5333174 -235.19398 0 341900 -235.19399 -235.19399 -0.1988178 -0.33070539 -0.069371944 -0.19637608 -235.19399 0 342000 -235.194 -235.194 -0.31468296 0.31228603 -1.1155729 -0.14076204 -235.194 0 342100 -235.194 -235.194 0.17179848 0.33339719 0.28169313 -0.099694867 -235.194 0 342200 -235.194 -235.194 0.015728706 0.011626093 0.013738902 0.021821123 -235.194 0 342300 -235.194 -235.194 0.011511181 0.014764406 0.028056227 -0.0082870904 -235.194 0 342400 -235.194 -235.194 0.020831807 0.0063814252 0.025473924 0.03064007 -235.194 0 342448 -235.194 -235.194 0.00224773 0.0052006992 0.00021978417 0.0013227066 -235.194 0 Loop time of 1.80531 on 1 procs for 2450 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.188398231 -235.193999225 -235.193999225 Force two-norm initial, final = 1.32638 1.38788e-05 Force max component initial, final = 1.09454 1.11709e-05 Final line search alpha, max atom move = 1 1.11709e-05 Iterations, force evaluations = 2450 4900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75141 | 0.75141 | 0.75141 | 0.0 | 41.62 Neigh | 0.77508 | 0.77508 | 0.77508 | 0.0 | 42.93 Comm | 0.11717 | 0.11717 | 0.11717 | 0.0 | 6.49 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.02 Modify | 0.0024452 | 0.0024452 | 0.0024452 | 0.0 | 0.14 Other | | 0.1588 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3016 Dangerous builds = 2690 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342448 -235.19458 -235.19458 256.38608 195.89117 213.32639 359.94068 -235.19458 0 342500 -235.19647 -235.19647 3.2629917 4.0845891 3.9321097 1.7722764 -235.19647 0 342600 -235.19648 -235.19648 -2.6718569 -1.9142075 -1.8929058 -4.2084575 -235.19648 0 342700 -235.19654 -235.19654 -43.666512 -40.274342 -41.017238 -49.707956 -235.19654 0 342800 -235.19656 -235.19656 -0.25171842 -0.16255485 -0.40140002 -0.19120041 -235.19656 0 342900 -235.19656 -235.19656 0.082250754 0.036289231 0.069570395 0.14089263 -235.19656 0 343000 -235.19656 -235.19656 -0.010328865 -0.0071781061 -0.012293974 -0.011514514 -235.19656 0 343100 -235.19656 -235.19656 0.018572456 0.01690654 0.031766238 0.0070445891 -235.19656 0 343200 -235.19656 -235.19656 0.00014316362 -0.00057013736 0.00064404638 0.00035558185 -235.19656 0 343228 -235.19656 -235.19656 0.00048223989 0.00048537687 0.00054714942 0.00041419337 -235.19656 0 Loop time of 0.361328 on 1 procs for 780 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194582424 -235.196558793 -235.196558793 Force two-norm initial, final = 0.996696 1.83166e-06 Force max component initial, final = 0.773164 1.17556e-06 Final line search alpha, max atom move = 1 1.17556e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20017 | 0.20017 | 0.20017 | 0.0 | 55.40 Neigh | 0.092267 | 0.092267 | 0.092267 | 0.0 | 25.54 Comm | 0.021605 | 0.021605 | 0.021605 | 0.0 | 5.98 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.04 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.21 Other | | 0.04638 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 381 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343228 -235.19795 -235.19795 237.4713 188.23088 198.2809 325.90211 -235.19795 0 343300 -235.19937 -235.19937 6.3374991 7.0113392 6.8087163 5.1924418 -235.19937 0 343400 -235.19947 -235.19947 -1.9329431 -1.0024579 -1.0349186 -3.7614529 -235.19947 0 343500 -235.19948 -235.19948 -0.015826794 -0.0060846131 -0.069203648 0.027807878 -235.19948 0 343600 -235.19948 -235.19948 -0.0077543294 -0.025866349 -0.018996069 0.02159943 -235.19948 0 343700 -235.19948 -235.19948 -0.083593882 0.0011796819 -0.04228212 -0.20967921 -235.19948 0 343800 -235.19948 -235.19948 -0.011745149 -0.010671437 -0.02799552 0.0034315091 -235.19948 0 343900 -235.19948 -235.19948 -0.016555085 -0.018872232 0.0051564018 -0.035949426 -235.19948 0 344000 -235.19948 -235.19948 -0.0015372167 -0.003398165 -0.0011599397 -5.3545555e-05 -235.19948 0 344100 -235.19948 -235.19948 -0.0011961976 -0.001153175 -0.0026440255 0.00020860768 -235.19948 0 344200 -235.19948 -235.19948 -0.0038256874 -0.0034022124 -0.0037602547 -0.0043145952 -235.19948 0 344220 -235.19948 -235.19948 -0.0099363679 -0.010916806 -0.013029589 -0.0058627087 -235.19948 0 Loop time of 0.375254 on 1 procs for 992 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 = -235.197949164 -235.199476764 -235.199476764 Force two-norm initial, final = 0.917788 3.89862e-05 Force max component initial, final = 0.700283 2.80032e-05 Final line search alpha, max atom move = 1 2.80032e-05 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24952 | 0.24952 | 0.24952 | 0.0 | 66.49 Neigh | 0.046483 | 0.046483 | 0.046483 | 0.0 | 12.39 Comm | 0.020511 | 0.020511 | 0.020511 | 0.0 | 5.47 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.05 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.28 Other | | 0.05748 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 197 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344220 -235.20114 -235.20114 199.83208 163.50583 165.63838 270.35203 -235.20114 0 344300 -235.20213 -235.20213 -4.9998263 -7.2938266 -6.138996 -1.5666563 -235.20213 0 344400 -235.20215 -235.20215 0.20705895 -0.013311097 0.091146603 0.54334133 -235.20215 0 344500 -235.20216 -235.20216 -0.12956122 1.0238498 -0.84880269 -0.56373082 -235.20216 0 344600 -235.20216 -235.20216 0.12604589 0.11361115 0.11687638 0.14765014 -235.20216 0 344700 -235.20216 -235.20216 -0.0029372393 -0.010963766 0.0027784355 -0.00062638769 -235.20216 0 344800 -235.20216 -235.20216 -0.019125533 -0.040646 -0.030306592 0.013575992 -235.20216 0 344900 -235.20216 -235.20216 -0.0099563813 -0.0085334697 -0.006851328 -0.014484346 -235.20216 0 345000 -235.20216 -235.20216 0.00048646068 -0.0030364252 0.0043836169 0.00011219039 -235.20216 0 345079 -235.20216 -235.20216 -8.4483238e-06 -8.2364281e-06 -1.786638e-05 7.5783703e-07 -235.20216 0 Loop time of 0.44677 on 1 procs for 859 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201136864 -235.202157141 -235.202157141 Force two-norm initial, final = 0.76982 8.40158e-08 Force max component initial, final = 0.581096 3.84092e-08 Final line search alpha, max atom move = 1 3.84092e-08 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30251 | 0.30251 | 0.30251 | 0.0 | 67.71 Neigh | 0.059172 | 0.059172 | 0.059172 | 0.0 | 13.24 Comm | 0.018096 | 0.018096 | 0.018096 | 0.0 | 4.05 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.19 Other | | 0.066 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 182 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345079 -235.20352 -235.20352 136.32274 112.29428 113.1107 183.56323 -235.20352 0 345100 -235.20389 -235.20389 12.774278 15.888661 15.827488 6.6066848 -235.20389 0 345200 -235.20397 -235.20397 -1.0679917 0.76852575 -1.3442485 -2.6282524 -235.20397 0 345300 -235.20398 -235.20398 -2.5030607 0.84056484 -2.4197572 -5.9299896 -235.20398 0 345400 -235.20398 -235.20398 -0.2328576 -0.60169725 0.4011431 -0.49801866 -235.20398 0 345500 -235.20398 -235.20398 0.074870133 -0.0045047339 -0.0029411875 0.23205632 -235.20398 0 345560 -235.20398 -235.20398 0.00074888259 0.0031137491 -0.00084654947 -2.0551864e-05 -235.20398 0 Loop time of 0.293582 on 1 procs for 481 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203520595 -235.203977077 -235.203977077 Force two-norm initial, final = 0.524693 1.04169e-05 Force max component initial, final = 0.394652 6.69531e-06 Final line search alpha, max atom move = 1 6.69531e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19439 | 0.19439 | 0.19439 | 0.0 | 66.21 Neigh | 0.040941 | 0.040941 | 0.040941 | 0.0 | 13.95 Comm | 0.027701 | 0.027701 | 0.027701 | 0.0 | 9.44 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.18 Other | | 0.02995 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 168 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345560 -235.2047 -235.2047 62.023709 50.380575 52.333057 83.357494 -235.2047 0 345600 -235.20478 -235.20478 -1.7566096 -2.3489482 -2.337015 -0.58386572 -235.20478 0 345700 -235.20479 -235.20479 -3.2346299 -2.396939 -3.8539225 -3.4530282 -235.20479 0 345800 -235.20479 -235.20479 -0.030321013 -0.0015790521 -0.062140918 -0.027243069 -235.20479 0 345900 -235.20479 -235.20479 -0.051365316 0.018649292 -0.10781119 -0.064934054 -235.20479 0 346000 -235.20479 -235.20479 -0.011488738 -0.01071532 -0.037688797 0.013937901 -235.20479 0 346100 -235.20479 -235.20479 -0.012871238 -0.016452835 -0.01861269 -0.0035481883 -235.20479 0 346200 -235.20479 -235.20479 -0.0058807171 -0.0048657909 -0.0036039034 -0.0091724569 -235.20479 0 346229 -235.20479 -235.20479 0.0047127901 0.0089591047 0.012333612 -0.0071543469 -235.20479 0 Loop time of 0.316244 on 1 procs for 669 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204704644 -235.204793467 -235.204793467 Force two-norm initial, final = 0.238614 3.92378e-05 Force max component initial, final = 0.179245 2.65225e-05 Final line search alpha, max atom move = 1 2.65225e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16242 | 0.16242 | 0.16242 | 0.0 | 51.36 Neigh | 0.041265 | 0.041265 | 0.041265 | 0.0 | 13.05 Comm | 0.028382 | 0.028382 | 0.028382 | 0.0 | 8.97 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.05 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.20 Other | | 0.08336 | | | 26.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 128 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346229 -235.2047 -235.2047 -7.0220607 -5.5075185 -6.0670545 -9.4916091 -235.2047 0 346300 -235.2047 -235.2047 -0.020391442 -0.054765952 0.018912271 -0.025320644 -235.2047 0 346400 -235.2047 -235.2047 -0.0025297192 -0.012875348 -0.0018688637 0.007155054 -235.2047 0 346500 -235.2047 -235.2047 0.0074894932 0.0040261622 0.0011643848 0.017277932 -235.2047 0 346600 -235.2047 -235.2047 0.0034718159 0.002227631 0.00325611 0.0049317067 -235.2047 0 346650 -235.2047 -235.2047 -0.00049248436 0.00010783102 -0.00061433871 -0.00097094538 -235.2047 0 Loop time of 0.140751 on 1 procs for 421 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204702201 -235.204703301 -235.204703301 Force two-norm initial, final = 0.0270532 2.52451e-06 Force max component initial, final = 0.0204115 2.08799e-06 Final line search alpha, max atom move = 1 2.08799e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10703 | 0.10703 | 0.10703 | 0.0 | 76.04 Neigh | 0.0024347 | 0.0024347 | 0.0024347 | 0.0 | 1.73 Comm | 0.0067966 | 0.0067966 | 0.0067966 | 0.0 | 4.83 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.05 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.30 Other | | 0.024 | | | 17.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 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 : 346650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346650 -235.2035 -235.2035 -80.229935 -66.120546 -67.713959 -106.8553 -235.2035 0 346700 -235.20358 -235.20358 2.8665023 5.7959057 5.7658259 -2.9622248 -235.20358 0 346800 -235.20362 -235.20362 -3.6359774 -2.7246005 -2.7309312 -5.4524005 -235.20362 0 346900 -235.20365 -235.20365 -0.17661804 0.085637505 0.069538126 -0.68502976 -235.20365 0 347000 -235.20365 -235.20365 0.17112294 0.054841096 0.26732358 0.19120416 -235.20365 0 347100 -235.20365 -235.20365 -0.21198122 -0.20068341 -0.21402942 -0.22123083 -235.20365 0 347200 -235.20365 -235.20365 0.0012542441 0.0014726148 -0.0015089584 0.0037990758 -235.20365 0 Loop time of 0.284553 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203502381 -235.203649341 -235.203649341 Force two-norm initial, final = 0.308042 1.05805e-05 Force max component initial, final = 0.229788 8.16941e-06 Final line search alpha, max atom move = 1 8.16941e-06 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14803 | 0.14803 | 0.14803 | 0.0 | 52.02 Neigh | 0.084557 | 0.084557 | 0.084557 | 0.0 | 29.72 Comm | 0.017198 | 0.017198 | 0.017198 | 0.0 | 6.04 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.20 Other | | 0.03409 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5808 Ave neighs/atom = 50.069 Neighbor list builds = 383 Dangerous builds = 358 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347200 -235.20105 -235.20105 -155.1 -129.96218 -129.69884 -205.63896 -235.20105 0 347300 -235.20145 -235.20145 -2.5374829 -8.7306997 -8.7275227 9.8457735 -235.20145 0 347400 -235.20152 -235.20152 2.4438034 5.0587659 5.0532601 -2.7806158 -235.20152 0 347500 -235.20155 -235.20155 -4.907821 -4.4923031 -4.48883 -5.7423299 -235.20155 0 347600 -235.20161 -235.20161 -1.3285111 -2.6661081 -2.6646825 1.3452574 -235.20161 0 347700 -235.20162 -235.20162 -0.16078532 1.7338343 -2.8777448 0.66155457 -235.20162 0 347800 -235.20162 -235.20162 0.10325382 0.04302126 0.1020632 0.16467698 -235.20162 0 347900 -235.20162 -235.20162 -0.02308025 -0.033825779 -0.0078779289 -0.027537041 -235.20162 0 348000 -235.20162 -235.20162 0.0046576141 0.0028761158 0.0039918998 0.0071048265 -235.20162 0 348080 -235.20162 -235.20162 0.0073081443 0.0092650575 0.0063516084 0.0063077671 -235.20162 0 Loop time of 0.52759 on 1 procs for 880 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201051277 -235.201617871 -235.201617871 Force two-norm initial, final = 0.594921 3.30094e-05 Force max component initial, final = 0.442176 1.99192e-05 Final line search alpha, max atom move = 1 1.99192e-05 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24174 | 0.24174 | 0.24174 | 0.0 | 45.82 Neigh | 0.17281 | 0.17281 | 0.17281 | 0.0 | 32.76 Comm | 0.043099 | 0.043099 | 0.043099 | 0.0 | 8.17 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.18 Other | | 0.06883 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 788 Dangerous builds = 751 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348080 -235.19771 -235.19771 -212.41693 -175.53947 -180.0879 -281.62342 -235.19771 0 348100 -235.19807 -235.19807 11.256865 20.599548 20.623581 -7.4525353 -235.19807 0 348200 -235.19853 -235.19853 -12.104241 -10.913953 -10.902946 -14.495824 -235.19853 0 348300 -235.19864 -235.19864 -1.9045075 -6.2944052 -6.3390602 6.9199429 -235.19864 0 348400 -235.19868 -235.19868 2.2571581 4.7309041 4.7565184 -2.7159482 -235.19868 0 348500 -235.1987 -235.1987 -3.6768259 -2.8644011 -2.8559788 -5.3100978 -235.1987 0 348600 -235.19872 -235.19872 -1.7437714 -3.7048855 -3.7255534 2.1991245 -235.19872 0 348700 -235.19873 -235.19873 2.6547177 3.5243785 3.5335819 0.90619254 -235.19873 0 348800 -235.19878 -235.19878 2.3487684 0.57834044 0.57069681 5.8972679 -235.19878 0 348900 -235.19881 -235.19881 -0.031065543 -0.4773462 -0.11178125 0.49593082 -235.19881 0 349000 -235.19881 -235.19881 -0.49051358 -0.50114607 -0.69297717 -0.2774175 -235.19881 0 349100 -235.19881 -235.19881 -0.0092348077 0.096849416 0.0092845245 -0.13383836 -235.19881 0 349200 -235.19881 -235.19881 0.02807314 0.01375378 -0.034207049 0.10467269 -235.19881 0 349300 -235.19881 -235.19881 0.0036672605 -0.004486709 0.013726862 0.0017616284 -235.19881 0 349400 -235.19881 -235.19881 0.020152847 0.045586191 -0.022560228 0.037432579 -235.19881 0 349500 -235.19881 -235.19881 -0.0043375945 -0.0051362519 -0.0057300762 -0.0021464555 -235.19881 0 349600 -235.19881 -235.19881 -0.036203274 -0.017189431 -0.058024402 -0.033395989 -235.19881 0 349700 -235.19881 -235.19881 -0.0012141382 -0.0014760994 0.0017974393 -0.0039637546 -235.19881 0 349800 -235.19881 -235.19881 -0.008638167 -0.010051661 -0.0098756572 -0.005987183 -235.19881 0 349900 -235.19881 -235.19881 0.0006114551 0.0099262879 -0.0036221634 -0.0044697591 -235.19881 0 349932 -235.19881 -235.19881 -2.4939981e-06 2.7153558e-05 -3.4318993e-05 -3.165591e-07 -235.19881 0 Loop time of 1.28332 on 1 procs for 1852 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.197714879 -235.198813702 -235.198813702 Force two-norm initial, final = 0.814557 2.6834e-07 Force max component initial, final = 0.605446 7.37664e-08 Final line search alpha, max atom move = 0.5 3.68832e-08 Iterations, force evaluations = 1852 3704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69344 | 0.69344 | 0.69344 | 0.0 | 54.03 Neigh | 0.3577 | 0.3577 | 0.3577 | 0.0 | 27.87 Comm | 0.082973 | 0.082973 | 0.082973 | 0.0 | 6.47 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.02 Modify | 0.0016537 | 0.0016537 | 0.0016537 | 0.0 | 0.13 Other | | 0.1472 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1410 Dangerous builds = 1331 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349932 -235.19439 -235.19439 -240.79985 -192.58252 -206.36263 -323.45441 -235.19439 0 350000 -235.19521 -235.19521 8.7393219 20.457876 20.952383 -15.192293 -235.19521 0 350100 -235.1956 -235.1956 -9.6329644 -7.9873882 -7.9346743 -12.976831 -235.1956 0 350200 -235.1957 -235.1957 -2.5983863 -7.2765879 -7.4726197 6.9540486 -235.1957 0 350300 -235.19575 -235.19575 3.8616396 5.6279577 5.7102856 0.24667542 -235.19575 0 350400 -235.19578 -235.19578 -5.3107782 -4.6244921 -4.6045755 -6.7032671 -235.19578 0 350500 -235.19579 -235.19579 -1.9139455 -4.0880136 -4.1818276 2.5280047 -235.19579 0 350600 -235.19581 -235.19581 2.5030959 3.5942434 3.6452096 0.26983482 -235.19581 0 350700 -235.1959 -235.1959 -0.87414535 -1.4224521 -1.4475521 0.24756812 -235.1959 0 350800 -235.19593 -235.19593 -0.35706114 0.41021807 -0.94276059 -0.53864089 -235.19593 0 350900 -235.19593 -235.19593 0.039302388 -0.0062234837 0.022184751 0.1019459 -235.19593 0 351000 -235.19593 -235.19593 0.04105286 0.17167852 0.041605545 -0.090125482 -235.19593 0 351100 -235.19593 -235.19593 0.0013784376 0.00139196 0.0022962581 0.00044709475 -235.19593 0 351200 -235.19593 -235.19593 -0.00077121107 -0.011494439 0.0038116192 0.0053691863 -235.19593 0 351300 -235.19593 -235.19593 0.0038140198 0.0041157873 0.0028670147 0.0044592574 -235.19593 0 351316 -235.19593 -235.19593 0.0016449366 0.0016914459 0.0013408763 0.0019024876 -235.19593 0 Loop time of 0.853929 on 1 procs for 1384 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19439314 -235.195928998 -235.195928998 Force two-norm initial, final = 0.925931 7.05949e-06 Force max component initial, final = 0.69519 4.08852e-06 Final line search alpha, max atom move = 1 4.08852e-06 Iterations, force evaluations = 1384 2768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34061 | 0.34061 | 0.34061 | 0.0 | 39.89 Neigh | 0.37356 | 0.37356 | 0.37356 | 0.0 | 43.75 Comm | 0.049415 | 0.049415 | 0.049415 | 0.0 | 5.79 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.03 Modify | 0.0013046 | 0.0013046 | 0.0013046 | 0.0 | 0.15 Other | | 0.08882 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1452 Dangerous builds = 1387 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351316 -235.19166 -235.19166 -249.05503 -190.33855 -214.67863 -342.1479 -235.19166 0 351400 -235.19275 -235.19275 -19.186675 -16.112621 -15.959751 -25.487654 -235.19275 0 351500 -235.19315 -235.19315 -4.1032307 -11.807403 -12.342547 11.840258 -235.19315 0 351600 -235.19328 -235.19328 3.1666964 6.2457115 6.4729671 -3.2185893 -235.19328 0 351700 -235.19334 -235.19334 -7.9834797 -7.1282112 -7.1115368 -9.7106912 -235.19334 0 351800 -235.19337 -235.19337 -2.4347125 -5.3396096 -5.5294801 3.5649522 -235.19337 0 351900 -235.1934 -235.1934 2.4532864 4.0600553 4.1753329 -0.87552897 -235.1934 0 352000 -235.19342 -235.19342 -4.6657819 -4.043933 -4.0286055 -5.9248073 -235.19342 0 352100 -235.19354 -235.19354 0.50069261 -0.76837204 -0.83874518 3.1091951 -235.19354 0 352200 -235.19358 -235.19358 1.1596377 -1.2464733 -1.3648041 6.0901904 -235.19358 0 352300 -235.19358 -235.19358 0.039878736 -0.10801993 0.022529071 0.20512707 -235.19358 0 352400 -235.19358 -235.19358 0.044281336 0.085825396 0.018162794 0.028855817 -235.19358 0 352500 -235.19358 -235.19358 -0.0016624266 0.0028378515 -0.00076927583 -0.0070558555 -235.19358 0 352600 -235.19358 -235.19358 0.0066423001 0.0036216111 0.0074260722 0.0088792171 -235.19358 0 352677 -235.19358 -235.19358 -2.3477206e-05 0.00048478376 -0.00086662376 0.00031140839 -235.19358 0 Loop time of 0.863633 on 1 procs for 1361 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191655802 -235.193577615 -235.193577615 Force two-norm initial, final = 0.962921 2.45443e-06 Force max component initial, final = 0.735137 1.86156e-06 Final line search alpha, max atom move = 1 1.86156e-06 Iterations, force evaluations = 1361 2722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37046 | 0.37046 | 0.37046 | 0.0 | 42.90 Neigh | 0.35159 | 0.35159 | 0.35159 | 0.0 | 40.71 Comm | 0.065144 | 0.065144 | 0.065144 | 0.0 | 7.54 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.03 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.15 Other | | 0.07495 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1523 Dangerous builds = 1467 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352677 -235.19341 -235.19341 -292.67636 -213.46073 -223.12435 -441.444 -235.19341 0 352700 -235.19551 -235.19551 60.622562 73.787869 74.730864 33.348954 -235.19551 0 352800 -235.19825 -235.19825 -3.0028607 -8.3907112 -8.3266925 7.7088216 -235.19825 0 352900 -235.19833 -235.19833 2.4427604 5.0963208 5.0745068 -2.8425463 -235.19833 0 353000 -235.19838 -235.19838 -5.3336676 -4.4642268 -4.5122064 -7.0245697 -235.19838 0 353100 -235.19842 -235.19842 -1.9717961 -5.4016302 -5.3539117 4.8401536 -235.19842 0 353200 -235.19845 -235.19845 1.9425436 3.5531446 3.5414452 -1.2669589 -235.19845 0 353300 -235.19848 -235.19848 -4.7377885 -4.1878502 -4.2277454 -5.7977698 -235.19848 0 353400 -235.19864 -235.19864 0.14400622 2.2576031 2.2140688 -4.0396532 -235.19864 0 353500 -235.19878 -235.19878 -2.6945796 -2.4526079 -1.2549371 -4.3761939 -235.19878 0 353600 -235.19878 -235.19878 -0.19083229 -0.16418103 -0.2515103 -0.15680555 -235.19878 0 353700 -235.19878 -235.19878 -0.0012455246 0.052293329 -0.064389158 0.0083592552 -235.19878 0 353800 -235.19878 -235.19878 -0.045556326 -0.078654403 0.04532188 -0.10333645 -235.19878 0 353900 -235.19878 -235.19878 -0.012896893 -0.026165778 0.014051708 -0.026576609 -235.19878 0 354000 -235.19878 -235.19878 -0.010826247 0.0096259831 -0.023340996 -0.018763728 -235.19878 0 354100 -235.19878 -235.19878 -0.0017453955 0.022880172 -0.019880001 -0.008236358 -235.19878 0 354200 -235.19878 -235.19878 -6.4336291e-05 0.00020731277 -0.00018313547 -0.00021718618 -235.19878 0 354300 -235.19878 -235.19878 -5.2444202e-07 -7.6530321e-07 -1.5349353e-06 7.269124e-07 -235.19878 0 354400 -235.19878 -235.19878 -8.9360893e-07 -1.0316994e-06 -7.8638002e-07 -8.6274735e-07 -235.19878 0 354494 -235.19878 -235.19878 -5.6480038e-09 -5.2856242e-09 -4.7991762e-09 -6.8592111e-09 -235.19878 0 Loop time of 0.864713 on 1 procs for 1817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193408466 -235.198782012 -235.198782012 Force two-norm initial, final = 1.1643 2.20084e-11 Force max component initial, final = 0.948157 1.47342e-11 Final line search alpha, max atom move = 1 1.47342e-11 Iterations, force evaluations = 1817 3634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42809 | 0.42809 | 0.42809 | 0.0 | 49.51 Neigh | 0.28603 | 0.28603 | 0.28603 | 0.0 | 33.08 Comm | 0.053643 | 0.053643 | 0.053643 | 0.0 | 6.20 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.03 Modify | 0.0017486 | 0.0017486 | 0.0017486 | 0.0 | 0.20 Other | | 0.09492 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1462 Dangerous builds = 1415 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354494 -235.21456 -235.21456 -284.97977 -179.52565 -208.3329 -467.08077 -235.21456 0 354500 -235.21534 -235.21534 -54.859073 -18.221904 -20.355749 -125.99957 -235.21534 0 354600 -235.22073 -235.22073 -3.6520398 -12.670072 -26.805714 28.519666 -235.22073 0 354700 -235.22094 -235.22094 -4.4733068 -1.3437542 -1.1887643 -10.887402 -235.22094 0 354800 -235.22096 -235.22096 -1.065348 -5.0087717 -5.2564067 7.0691344 -235.22096 0 354900 -235.22102 -235.22102 4.7108762 1.657826 1.480308 10.994495 -235.22102 0 355000 -235.22106 -235.22106 0.059213118 0.027447483 0.021261143 0.12893073 -235.22106 0 355100 -235.22106 -235.22106 -0.097628857 -0.048709069 -0.16123834 -0.082939163 -235.22106 0 355200 -235.22106 -235.22106 0.24849692 0.29699174 0.13264568 0.31585335 -235.22106 0 355300 -235.22106 -235.22106 -0.0025647241 0.0093885995 -0.028698535 0.011615763 -235.22106 0 355400 -235.22106 -235.22106 0.00086008831 0.0049957035 0.00045630705 -0.0028717456 -235.22106 0 355500 -235.22106 -235.22106 0.0075808786 0.0080888766 0.0069610235 0.0076927358 -235.22106 0 355600 -235.22106 -235.22106 0.00014192883 0.00019434512 0.00029390006 -6.24587e-05 -235.22106 0 355624 -235.22106 -235.22106 -3.4755875e-05 2.1270704e-05 -5.0351464e-06 -0.00012050318 -235.22106 0 Loop time of 0.51163 on 1 procs for 1130 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 = -235.214562253 -235.221060101 -235.221060101 Force two-norm initial, final = 1.17315 4.58207e-07 Force max component initial, final = 1.00273 2.58744e-07 Final line search alpha, max atom move = 1 2.58744e-07 Iterations, force evaluations = 1130 2259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26548 | 0.26548 | 0.26548 | 0.0 | 51.89 Neigh | 0.15498 | 0.15498 | 0.15498 | 0.0 | 30.29 Comm | 0.031113 | 0.031113 | 0.031113 | 0.0 | 6.08 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.04 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.20 Other | | 0.05883 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 698 Dangerous builds = 618 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355624 -235.2486 -235.2486 -221.96114 -113.7707 -167.52977 -384.58296 -235.2486 0 355700 -235.25085 -235.25085 -12.667775 -30.065194 -34.180696 26.242566 -235.25085 0 355800 -235.25225 -235.25225 -9.8712653 -14.095091 -12.03596 -3.4827452 -235.25225 0 355900 -235.25228 -235.25228 -3.0791442 -1.6168846 -1.2686239 -6.3519243 -235.25228 0 356000 -235.25238 -235.25238 -4.4320416 -3.8753162 -3.7691003 -5.6517083 -235.25238 0 356100 -235.25239 -235.25239 -1.3628174 -2.6506225 -3.0058892 1.5680596 -235.25239 0 356200 -235.25239 -235.25239 2.944295 3.3285345 3.4630144 2.0413362 -235.25239 0 356300 -235.25249 -235.25249 -1.3310828 -1.2032363 -1.1853144 -1.6046977 -235.25249 0 356400 -235.25251 -235.25251 -0.17150203 -0.348845 -0.17603572 0.010374616 -235.25251 0 356500 -235.25251 -235.25251 -0.09732636 -0.17463454 -0.099959436 -0.0173851 -235.25251 0 356600 -235.25251 -235.25251 0.088722284 0.22920925 0.038288814 -0.0013312137 -235.25251 0 356700 -235.25251 -235.25251 -0.071525877 -0.083391601 -0.070408883 -0.060777147 -235.25251 0 356800 -235.25251 -235.25251 0.0030161504 0.0016895647 0.010115886 -0.0027569994 -235.25251 0 356883 -235.25251 -235.25251 -0.0013969905 -0.0036273305 0.00091824246 -0.0014818833 -235.25251 0 Loop time of 0.62406 on 1 procs for 1259 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.248597276 -235.252512184 -235.252512184 Force two-norm initial, final = 0.940574 1.05842e-05 Force max component initial, final = 0.825208 7.77793e-06 Final line search alpha, max atom move = 1 7.77793e-06 Iterations, force evaluations = 1259 2517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29838 | 0.29838 | 0.29838 | 0.0 | 47.81 Neigh | 0.21684 | 0.21684 | 0.21684 | 0.0 | 34.75 Comm | 0.039803 | 0.039803 | 0.039803 | 0.0 | 6.38 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.19 Other | | 0.06762 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1105 Dangerous builds = 1003 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356883 -235.28226 -235.28226 -224.62585 -112.69401 -173.04538 -388.13816 -235.28226 0 356900 -235.28361 -235.28361 24.492107 6.7395822 1.0882091 65.648531 -235.28361 0 357000 -235.28559 -235.28559 -42.50557 -50.364285 -55.334526 -21.817898 -235.28559 0 357100 -235.28628 -235.28628 -13.367455 -6.3811898 -2.7105308 -31.010644 -235.28628 0 357200 -235.28658 -235.28658 11.836098 7.1819624 4.7219849 23.604346 -235.28658 0 357300 -235.28677 -235.28677 -14.012953 -16.60912 -18.368409 -7.0613316 -235.28677 0 357400 -235.28686 -235.28686 -5.3771068 -2.5539619 -0.95651389 -12.620844 -235.28686 0 357500 -235.28693 -235.28693 5.9014151 3.4059167 2.0268431 12.271485 -235.28693 0 357600 -235.28701 -235.28701 -9.3986581 -11.190286 -12.456663 -4.549025 -235.28701 0 357700 -235.28704 -235.28704 -3.1855539 -1.5010355 -0.53215369 -7.5234726 -235.28704 0 357800 -235.28707 -235.28707 3.9366804 2.3692249 1.4931082 7.9477082 -235.28707 0 357900 -235.28709 -235.28709 -5.7971057 -6.8226315 -7.5362876 -3.0323979 -235.28709 0 358000 -235.28732 -235.28732 0.1845448 1.6918525 2.6067372 -3.7449554 -235.28732 0 358100 -235.28738 -235.28738 -5.1572395 -4.4945014 -4.1398401 -6.8373769 -235.28738 0 358200 -235.28739 -235.28739 -0.50924323 -0.48556002 -0.55818088 -0.4839888 -235.28739 0 358300 -235.28739 -235.28739 0.0039656994 0.011956319 -0.024811776 0.024752555 -235.28739 0 358400 -235.28739 -235.28739 0.014721541 -0.0083594601 0.032149346 0.020374737 -235.28739 0 358500 -235.28739 -235.28739 0.014229954 -0.0062986275 0.022802425 0.026186063 -235.28739 0 358600 -235.28739 -235.28739 0.0010694291 0.00081795846 0.0020733346 0.00031699427 -235.28739 0 358631 -235.28739 -235.28739 -0.00055215114 -0.00075923441 -0.0006411709 -0.00025604812 -235.28739 0 Loop time of 1.59984 on 1 procs for 1748 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.282258961 -235.287390009 -235.287390009 Force two-norm initial, final = 0.952244 3.17675e-06 Force max component initial, final = 0.832521 1.62714e-06 Final line search alpha, max atom move = 1 1.62714e-06 Iterations, force evaluations = 1748 3496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75178 | 0.75178 | 0.75178 | 0.0 | 46.99 Neigh | 0.60228 | 0.60228 | 0.60228 | 0.0 | 37.65 Comm | 0.09269 | 0.09269 | 0.09269 | 0.0 | 5.79 Output | 0.016453 | 0.016453 | 0.016453 | 0.0 | 1.03 Modify | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.11 Other | | 0.1349 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1958 Dangerous builds = 1741 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358631 -235.32143 -235.32143 -211.68593 -94.193914 -160.7613 -380.10257 -235.32143 0 358700 -235.32625 -235.32625 5.422454 7.4038033 9.6283834 -0.76482481 -235.32625 0 358800 -235.32635 -235.32635 -10.942607 -10.061216 -9.4249011 -13.341703 -235.32635 0 358900 -235.32642 -235.32642 -4.9609676 -8.0621878 -11.356001 4.535286 -235.32642 0 359000 -235.32648 -235.32648 3.8709867 5.1702414 6.6173256 -0.17460701 -235.32648 0 359100 -235.32652 -235.32652 -7.5025393 -6.904689 -6.4817449 -9.1211841 -235.32652 0 359200 -235.32656 -235.32656 -3.5886836 -5.8293125 -8.193689 3.2569508 -235.32656 0 359300 -235.32659 -235.32659 2.8892248 3.8608738 4.9280103 -0.12120974 -235.32659 0 359400 -235.32661 -235.32661 -5.70913 -5.2368626 -4.9050772 -6.9854502 -235.32661 0 359500 -235.32663 -235.32663 -2.5101949 -4.2050129 -5.9678451 2.6422734 -235.32663 0 359600 -235.32665 -235.32665 2.3831085 3.2477191 4.1805921 -0.27898586 -235.32665 0 359700 -235.32667 -235.32667 -4.5376154 -4.1021594 -3.7821736 -5.7285132 -235.32667 0 359800 -235.32668 -235.32668 -1.8719399 -3.2133634 -4.596412 2.1939558 -235.32668 0 359900 -235.3267 -235.3267 2.2267299 2.9682283 3.7678908 -0.055929526 -235.3267 0 360000 -235.32671 -235.32671 -3.8030124 -3.3997723 -3.0956052 -4.9136598 -235.32671 0 360100 -235.32672 -235.32672 -1.6755148 -2.8619737 -4.0832409 1.91867 -235.32672 0 360200 -235.32673 -235.32673 2.3124435 2.9163777 3.5805569 0.44039575 -235.32673 0 360300 -235.32674 -235.32674 -3.1099671 -2.7255796 -2.4218224 -4.1824994 -235.32674 0 360400 -235.32675 -235.32675 -1.4334701 -2.4911363 -3.5801954 1.7709213 -235.32675 0 360500 -235.32676 -235.32676 2.5237605 3.0224658 3.5873516 0.96146406 -235.32676 0 360600 -235.32676 -235.32676 -2.8049745 -2.3826723 -2.0328224 -3.9994288 -235.32676 0 360700 -235.32677 -235.32677 -1.3659514 -2.3045732 -3.2750114 1.4817304 -235.32677 0 360800 -235.3269 -235.3269 -0.44461359 -6.9988035 -13.726715 19.391677 -235.3269 0 360900 -235.32694 -235.32694 -0.066093773 -0.49110655 0.0018536792 0.29097155 -235.32694 0 361000 -235.32694 -235.32694 0.10294182 0.14800981 -0.13090856 0.2917242 -235.32694 0 361100 -235.32694 -235.32694 -0.060584544 -0.22705147 0.13961296 -0.094315118 -235.32694 0 361200 -235.32694 -235.32694 -0.0027277219 0.0031643523 -0.0060621945 -0.0052853235 -235.32694 0 361300 -235.32694 -235.32694 -0.010764049 -0.031191154 0.0015342523 -0.0026352464 -235.32694 0 361400 -235.32694 -235.32694 -0.010929692 -0.033765078 -0.0094571979 0.0104332 -235.32694 0 361405 -235.32694 -235.32694 0.0016490226 0.004350187 -0.0026797718 0.0032766526 -235.32694 0 Loop time of 1.86843 on 1 procs for 2774 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.321425509 -235.32693716 -235.32693716 Force two-norm initial, final = 0.917901 1.6692e-05 Force max component initial, final = 0.814908 9.31806e-06 Final line search alpha, max atom move = 1 9.31806e-06 Iterations, force evaluations = 2774 5548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75834 | 0.75834 | 0.75834 | 0.0 | 40.59 Neigh | 0.82766 | 0.82766 | 0.82766 | 0.0 | 44.30 Comm | 0.11272 | 0.11272 | 0.11272 | 0.0 | 6.03 Output | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.03 Modify | 0.0025985 | 0.0025985 | 0.0025985 | 0.0 | 0.14 Other | | 0.1666 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 3600 Dangerous builds = 3224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361405 -235.36284 -235.36284 -178.66644 -81.831773 -114.08534 -340.08222 -235.36284 0 361500 -235.3672 -235.3672 5.0420689 6.531604 8.6698756 -0.075272951 -235.3672 0 361600 -235.36727 -235.36727 -9.3351726 -8.6310178 -8.0394179 -11.335082 -235.36727 0 361700 -235.36732 -235.36732 -4.3876308 -6.8522589 -10.166894 3.8562605 -235.36732 0 361800 -235.36738 -235.36738 5.0307597 5.9658803 7.360103 1.7662959 -235.36738 0 361900 -235.36742 -235.36742 -6.2843933 -5.8146135 -5.425277 -7.6132895 -235.36742 0 362000 -235.36744 -235.36744 -2.9198851 -4.6342773 -6.9250521 2.7996743 -235.36744 0 362100 -235.36746 -235.36746 2.4692187 3.2532433 4.3543188 -0.19990615 -235.36746 0 362200 -235.36772 -235.36772 0.16836998 -0.39354994 -1.007096 1.9057558 -235.36772 0 362300 -235.36775 -235.36775 -0.06161015 0.01452917 -0.087832872 -0.11152675 -235.36775 0 362400 -235.36775 -235.36775 -0.067609613 -0.1087585 -0.02749451 -0.066575829 -235.36775 0 362500 -235.36775 -235.36775 0.11670402 0.096090468 0.13562899 0.11839261 -235.36775 0 362600 -235.36775 -235.36775 0.017389317 0.024495769 0.007771789 0.019900393 -235.36775 0 362700 -235.36775 -235.36775 0.031586741 0.031606957 0.046324649 0.016828618 -235.36775 0 362800 -235.36775 -235.36775 0.034815866 0.037108779 0.053474046 0.013864774 -235.36775 0 362845 -235.36775 -235.36775 0.010121922 0.011267806 0.0093758595 0.0097221003 -235.36775 0 Loop time of 0.828774 on 1 procs for 1440 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.362844343 -235.367747547 -235.367747547 Force two-norm initial, final = 0.799198 3.87173e-05 Force max component initial, final = 0.728767 2.41281e-05 Final line search alpha, max atom move = 1 2.41281e-05 Iterations, force evaluations = 1440 2879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38773 | 0.38773 | 0.38773 | 0.0 | 46.78 Neigh | 0.28448 | 0.28448 | 0.28448 | 0.0 | 34.32 Comm | 0.070882 | 0.070882 | 0.070882 | 0.0 | 8.55 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.03 Modify | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 0.17 Other | | 0.08409 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1316 Dangerous builds = 1165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362845 -235.40269 -235.40269 -137.83908 -92.514583 -36.865218 -284.13745 -235.40269 0 362900 -235.40469 -235.40469 23.634837 33.109215 42.323287 -4.5279901 -235.40469 0 363000 -235.40593 -235.40593 -30.30527 -27.836929 -26.044433 -37.034449 -235.40593 0 363100 -235.40632 -235.40632 -9.0904066 -14.804017 -21.201268 8.7340653 -235.40632 0 363200 -235.40648 -235.40648 8.7917865 13.316983 18.586725 -5.528348 -235.40648 0 363300 -235.40656 -235.40656 -9.537337 -8.8162033 -8.2079949 -11.587813 -235.40656 0 363400 -235.40662 -235.40662 -4.0915027 -6.5513722 -9.4597965 3.7366607 -235.40662 0 363500 -235.40665 -235.40665 2.9937745 4.0133167 5.2612468 -0.2932401 -235.40665 0 363600 -235.40684 -235.40684 -1.2463256 -1.1187128 -0.99130721 -1.6289568 -235.40684 0 363700 -235.40691 -235.40691 -0.4599538 -0.77272399 -1.144253 0.53711558 -235.40691 0 363800 -235.40693 -235.40693 -0.33805473 0.12722521 1.4423461 -2.5837355 -235.40693 0 363900 -235.40694 -235.40694 0.44406226 0.4225025 0.45119549 0.45848878 -235.40694 0 364000 -235.40694 -235.40694 0.020921127 -0.0074856482 -0.0089642391 0.079213267 -235.40694 0 364100 -235.40694 -235.40694 0.0072758336 0.0027432154 0.0060860852 0.0129982 -235.40694 0 364172 -235.40694 -235.40694 0.020330309 0.020457489 0.01995142 0.020582019 -235.40694 0 Loop time of 1.25109 on 1 procs for 1327 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.402690763 -235.406938934 -235.406938934 Force two-norm initial, final = 0.657548 7.81672e-05 Force max component initial, final = 0.608633 4.41056e-05 Final line search alpha, max atom move = 1 4.41056e-05 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51548 | 0.51548 | 0.51548 | 0.0 | 41.20 Neigh | 0.5292 | 0.5292 | 0.5292 | 0.0 | 42.30 Comm | 0.087036 | 0.087036 | 0.087036 | 0.0 | 6.96 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.11 Other | | 0.1178 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1416 Dangerous builds = 1243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364172 -235.43631 -235.43631 -66.537522 -44.931033 27.02077 -181.7023 -235.43631 0 364200 -235.4382 -235.4382 -12.129365 -14.362447 -16.215479 -5.8101672 -235.4382 0 364300 -235.43824 -235.43824 -3.5230261 -1.867609 -0.63702129 -8.0644479 -235.43824 0 364400 -235.43827 -235.43827 3.8951694 2.6580765 1.7415282 7.2859036 -235.43827 0 364500 -235.43829 -235.43829 -4.8300295 -5.5773721 -6.2167575 -2.695959 -235.43829 0 364600 -235.4383 -235.4383 -1.8816673 -0.80250405 0.019898826 -4.8623966 -235.4383 0 364700 -235.43831 -235.43831 2.7828146 2.017602 1.4491971 4.8816446 -235.43831 0 364800 -235.43832 -235.43832 -2.7942799 -3.335994 -3.7940454 -1.2528004 -235.43832 0 364900 -235.43833 -235.43833 -2.1713173 -1.4274328 -0.86732916 -4.2191899 -235.43833 0 365000 -235.43839 -235.43839 -3.3388786 -3.8364537 -4.2625708 -1.9176114 -235.43839 0 365100 -235.4384 -235.4384 -0.00058307478 0.049506049 0.035831924 -0.087087198 -235.4384 0 365200 -235.4384 -235.4384 -0.06323405 -0.12782768 -0.087110951 0.025236483 -235.4384 0 365300 -235.4384 -235.4384 -0.0036611167 -0.0057029028 -0.013300123 0.0080196758 -235.4384 0 365400 -235.4384 -235.4384 -0.0027985007 -0.0026010469 -0.0050172929 -0.00077716216 -235.4384 0 365421 -235.4384 -235.4384 0.00069310574 0.0029008511 0.0018352933 -0.0026568272 -235.4384 0 Loop time of 0.742406 on 1 procs for 1249 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.43631297 -235.438399497 -235.438399497 Force two-norm initial, final = 0.416147 9.78119e-06 Force max component initial, final = 0.389098 6.21105e-06 Final line search alpha, max atom move = 1 6.21105e-06 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32811 | 0.32811 | 0.32811 | 0.0 | 44.20 Neigh | 0.28867 | 0.28867 | 0.28867 | 0.0 | 38.88 Comm | 0.048149 | 0.048149 | 0.048149 | 0.0 | 6.49 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.03 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.17 Other | | 0.07597 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1325 Dangerous builds = 1173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365421 -235.45544 -235.45544 4.0496095 -10.762692 68.154993 -45.243473 -235.45544 0 365500 -235.4557 -235.4557 2.4145612 2.9960604 3.203723 1.0439003 -235.4557 0 365600 -235.45572 -235.45572 0.028056363 -0.66335652 0.5921588 0.15536681 -235.45572 0 365700 -235.45572 -235.45572 -0.0370024 0.0096072104 -0.070382323 -0.050232088 -235.45572 0 365800 -235.45572 -235.45572 -0.001212177 -0.0085680884 0.0049818438 -5.0286439e-05 -235.45572 0 365900 -235.45572 -235.45572 -0.00012909042 0.0015148162 -0.0015202751 -0.00038181231 -235.45572 0 366000 -235.45572 -235.45572 1.0252521e-05 -0.00027049207 0.00024229843 5.895121e-05 -235.45572 0 366100 -235.45572 -235.45572 1.1367267e-05 0.00022243649 0.0003056823 -0.00049401698 -235.45572 0 366187 -235.45572 -235.45572 -3.9355304e-05 -3.6114072e-05 -3.4716026e-05 -4.7235812e-05 -235.45572 0 Loop time of 0.284112 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.455442446 -235.455715706 -235.455715706 Force two-norm initial, final = 0.180123 1.60113e-07 Force max component initial, final = 0.145932 1.01167e-07 Final line search alpha, max atom move = 1 1.01167e-07 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1839 | 0.1839 | 0.1839 | 0.0 | 64.73 Neigh | 0.041787 | 0.041787 | 0.041787 | 0.0 | 14.71 Comm | 0.015581 | 0.015581 | 0.015581 | 0.0 | 5.48 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.04 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.27 Other | | 0.04198 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 196 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366187 -235.45827 -235.45827 58.044278 11.363667 83.308725 79.460441 -235.45827 0 366200 -235.45842 -235.45842 9.358954 10.768096 8.3191901 8.9895758 -235.45842 0 366300 -235.45852 -235.45852 -0.31640376 -0.28933809 -0.13717238 -0.52270081 -235.45852 0 366400 -235.45852 -235.45852 0.058095977 0.046271737 0.044130763 0.08388543 -235.45852 0 366500 -235.45852 -235.45852 -0.055976655 -0.034876715 0.0092707973 -0.14232405 -235.45852 0 366600 -235.45852 -235.45852 0.00067370505 -0.0055084923 0.0073812551 0.00014835238 -235.45852 0 366668 -235.45852 -235.45852 0.00027843278 0.00059505045 0.00029326269 -5.3014813e-05 -235.45852 0 Loop time of 0.193995 on 1 procs for 481 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 = -235.458272524 -235.45852306 -235.45852306 Force two-norm initial, final = 0.249305 1.75032e-06 Force max component initial, final = 0.178384 1.27466e-06 Final line search alpha, max atom move = 1 1.27466e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12834 | 0.12834 | 0.12834 | 0.0 | 66.16 Neigh | 0.024206 | 0.024206 | 0.024206 | 0.0 | 12.48 Comm | 0.010466 | 0.010466 | 0.010466 | 0.0 | 5.39 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.04 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.27 Other | | 0.03038 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 102 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366668 -235.45211 -235.45211 100.28341 36.741287 84.020606 180.08833 -235.45211 0 366700 -235.45348 -235.45348 -3.8829749 -10.501681 -9.7444995 8.5972558 -235.45348 0 366800 -235.45356 -235.45356 3.4315618 6.0896824 5.7257906 -1.5207877 -235.45356 0 366900 -235.4536 -235.4536 -6.8759085 -6.1404343 -6.2339242 -8.2533669 -235.4536 0 367000 -235.45363 -235.45363 -2.1200245 -4.8295779 -4.4777793 2.9472838 -235.45363 0 367100 -235.45365 -235.45365 2.2421231 3.7503113 3.5516005 -0.57554248 -235.45365 0 367200 -235.45367 -235.45367 -4.0649903 -3.4415927 -3.5184932 -5.2348851 -235.45367 0 367300 -235.45368 -235.45368 -1.6038483 -3.4549472 -3.216135 1.8595374 -235.45368 0 367400 -235.45369 -235.45369 2.4166161 3.3321555 3.2117543 0.70593865 -235.45369 0 367500 -235.4537 -235.4537 -2.7246648 -2.047929 -2.1319441 -3.9941214 -235.4537 0 367600 -235.4537 -235.4537 -1.2029891 -2.5677078 -2.3922189 1.3509595 -235.4537 0 367700 -235.45376 -235.45376 -0.15507748 -0.14554842 -0.29874815 -0.020935875 -235.45376 0 367800 -235.45378 -235.45378 -1.6591764 -1.593449 -2.2158766 -1.1682035 -235.45378 0 367900 -235.45378 -235.45378 0.54760686 0.15515999 0.58216603 0.90549456 -235.45378 0 368000 -235.45378 -235.45378 0.021670364 0.025362845 -0.014922404 0.054570652 -235.45378 0 368100 -235.45378 -235.45378 0.077132189 0.095490829 0.053650453 0.082255285 -235.45378 0 368200 -235.45378 -235.45378 0.0040346218 0.018643418 -0.0014228133 -0.0051167395 -235.45378 0 368300 -235.45378 -235.45378 0.0030273594 0.0048137076 0.0001391926 0.0041291781 -235.45378 0 368400 -235.45378 -235.45378 0.0052581721 0.0023912562 0.0069436707 0.0064395894 -235.45378 0 368500 -235.45378 -235.45378 0.00045481232 0.0007311397 0.00072842882 -9.5131566e-05 -235.45378 0 368527 -235.45378 -235.45378 0.00016095456 0.00020517761 0.00021591055 6.1775505e-05 -235.45378 0 Loop time of 1.0196 on 1 procs for 1859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.452107752 -235.453783825 -235.453783825 Force two-norm initial, final = 0.440255 6.51882e-07 Force max component initial, final = 0.38566 4.62454e-07 Final line search alpha, max atom move = 1 4.62454e-07 Iterations, force evaluations = 1859 3718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46784 | 0.46784 | 0.46784 | 0.0 | 45.88 Neigh | 0.37444 | 0.37444 | 0.37444 | 0.0 | 36.72 Comm | 0.06585 | 0.06585 | 0.06585 | 0.0 | 6.46 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.03 Modify | 0.001817 | 0.001817 | 0.001817 | 0.0 | 0.18 Other | | 0.1093 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 1722 Dangerous builds = 1540 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368527 -235.44017 -235.44017 11.830066 -4.6970748 -19.314152 59.501424 -235.44017 0 368600 -235.44037 -235.44037 7.7601701 4.1958257 4.4979203 14.586764 -235.44037 0 368700 -235.44042 -235.44042 -6.0474513 -7.5045617 -7.3787667 -3.2590254 -235.44042 0 368800 -235.44044 -235.44044 -1.192861 0.13288015 0.014171972 -3.7256351 -235.44044 0 368900 -235.44045 -235.44045 -2.6271245 -4.63912 -4.4750822 1.2328286 -235.44045 0 369000 -235.44046 -235.44046 -0.15519187 -0.12597289 -0.54822876 0.20862603 -235.44046 0 369100 -235.44046 -235.44046 0.046370177 0.048534169 0.049461048 0.041115314 -235.44046 0 369181 -235.44046 -235.44046 -0.001010922 -0.0027775418 0.0056558368 -0.0059110609 -235.44046 0 Loop time of 0.36112 on 1 procs for 654 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.440172326 -235.440456067 -235.440456067 Force two-norm initial, final = 0.139256 2.08704e-05 Force max component initial, final = 0.127449 1.26583e-05 Final line search alpha, max atom move = 1 1.26583e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16565 | 0.16565 | 0.16565 | 0.0 | 45.87 Neigh | 0.13271 | 0.13271 | 0.13271 | 0.0 | 36.75 Comm | 0.023442 | 0.023442 | 0.023442 | 0.0 | 6.49 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.18 Other | | 0.03855 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 605 Dangerous builds = 548 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369181 -235.43049 -235.43049 112.12692 39.163466 93.297399 203.91988 -235.43049 0 369200 -235.4319 -235.4319 8.3526617 23.282753 4.4456538 -2.6704213 -235.4319 0 369300 -235.43211 -235.43211 -2.0903695 -3.3429295 -1.7047094 -1.2234696 -235.43211 0 369400 -235.43212 -235.43212 0.93933217 0.064448174 1.6000676 1.1534808 -235.43212 0 369500 -235.43212 -235.43212 0.4485762 0.58589297 0.84527972 -0.085444093 -235.43212 0 369600 -235.43212 -235.43212 0.00098616947 0.0022391917 0.00021289157 0.00050642512 -235.43212 0 369675 -235.43212 -235.43212 -0.0075011942 -0.01441624 0.0013539037 -0.009441246 -235.43212 0 Loop time of 0.197458 on 1 procs for 494 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 = -235.430487023 -235.432122026 -235.432122026 Force two-norm initial, final = 0.495564 4.21826e-05 Force max component initial, final = 0.436789 3.08933e-05 Final line search alpha, max atom move = 1 3.08933e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12867 | 0.12867 | 0.12867 | 0.0 | 65.17 Neigh | 0.028092 | 0.028092 | 0.028092 | 0.0 | 14.23 Comm | 0.010583 | 0.010583 | 0.010583 | 0.0 | 5.36 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.27 Other | | 0.02951 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 144 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369675 -235.41653 -235.41653 60.280932 -15.617298 70.72384 125.73625 -235.41653 0 369700 -235.41699 -235.41699 -7.130003 -10.784532 -13.534109 2.9286324 -235.41699 0 369800 -235.41706 -235.41706 2.8686701 4.903632 4.3022348 -0.59985633 -235.41706 0 369900 -235.41708 -235.41708 -4.2915094 -3.6392996 -3.7889548 -5.4462737 -235.41708 0 370000 -235.41709 -235.41709 -1.4174475 -3.3052369 -2.7567666 1.8096609 -235.41709 0 370100 -235.41713 -235.41713 -0.5308397 0.094226068 -0.35912377 -1.3276214 -235.41713 0 370200 -235.41714 -235.41714 -0.22480338 -0.23375744 -0.32958056 -0.11107215 -235.41714 0 370300 -235.41714 -235.41714 0.071253339 0.16581628 0.00779425 0.040149484 -235.41714 0 370400 -235.41714 -235.41714 0.0099373472 0.04533264 -0.0030831091 -0.01243749 -235.41714 0 370500 -235.41714 -235.41714 -0.0044553654 -0.0104691 -0.0051616489 0.0022646523 -235.41714 0 370600 -235.41714 -235.41714 0.021870395 0.027816438 0.016787515 0.021007233 -235.41714 0 370700 -235.41714 -235.41714 7.2927974e-05 0.0056762808 -0.005461342 3.8451382e-06 -235.41714 0 370778 -235.41714 -235.41714 7.4439917e-06 0.00014750912 -0.00029027716 0.00016510002 -235.41714 0 Loop time of 0.506795 on 1 procs for 1103 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 = -235.41653337 -235.417135905 -235.417135905 Force two-norm initial, final = 0.315649 1.34084e-06 Force max component initial, final = 0.269375 6.21789e-07 Final line search alpha, max atom move = 0.5 3.10894e-07 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2762 | 0.2762 | 0.2762 | 0.0 | 54.50 Neigh | 0.13489 | 0.13489 | 0.13489 | 0.0 | 26.62 Comm | 0.030501 | 0.030501 | 0.030501 | 0.0 | 6.02 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.04 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.24 Other | | 0.06382 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 632 Dangerous builds = 556 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370778 -235.39288 -235.39288 20.19967 -61.422329 47.112778 74.908562 -235.39288 0 370800 -235.39302 -235.39302 5.5979198 11.056877 8.9069403 -3.1700579 -235.39302 0 370900 -235.39312 -235.39312 -7.54722 -6.6780859 -6.9568895 -9.0066845 -235.39312 0 371000 -235.39314 -235.39314 -1.6383176 -3.8755334 -2.9167778 1.8773585 -235.39314 0 371100 -235.39315 -235.39315 3.4302955 3.953119 3.6971847 2.6405827 -235.39315 0 371200 -235.39317 -235.39317 -0.4163528 -0.9943668 -1.7755739 1.5208823 -235.39317 0 371300 -235.39317 -235.39317 -0.0023125803 0.00079436178 -0.0010346346 -0.0066974681 -235.39317 0 371400 -235.39317 -235.39317 0.0022218572 0.0014179052 -0.0018660572 0.0071137237 -235.39317 0 371474 -235.39317 -235.39317 0.004103463 0.003324323 0.0029750906 0.0060109755 -235.39317 0 Loop time of 0.373482 on 1 procs for 696 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 = -235.392877312 -235.393169814 -235.393169814 Force two-norm initial, final = 0.233715 1.68263e-05 Force max component initial, final = 0.160499 1.28767e-05 Final line search alpha, max atom move = 1 1.28767e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17432 | 0.17432 | 0.17432 | 0.0 | 46.68 Neigh | 0.13312 | 0.13312 | 0.13312 | 0.0 | 35.64 Comm | 0.024163 | 0.024163 | 0.024163 | 0.0 | 6.47 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.19 Other | | 0.04105 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 585 Dangerous builds = 519 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371474 -235.36143 -235.36143 11.917207 -67.758097 28.081214 75.428504 -235.36143 0 371500 -235.36168 -235.36168 -10.208052 -0.59019804 -5.5917955 -24.442163 -235.36168 0 371600 -235.36176 -235.36176 4.0878557 0.6561476 2.4009335 9.206486 -235.36176 0 371700 -235.36178 -235.36178 -3.4678116 -4.6420751 -3.9913138 -1.7700459 -235.36178 0 371800 -235.36179 -235.36179 1.1144819 -0.099152876 0.52760773 2.9149908 -235.36179 0 371900 -235.3618 -235.3618 1.3132093 1.2226828 0.6009929 2.1159521 -235.3618 0 372000 -235.36181 -235.36181 0.28577991 0.27164762 -0.32173996 0.90743206 -235.36181 0 372100 -235.36181 -235.36181 -0.018800818 -0.033899434 -0.017047904 -0.0054551163 -235.36181 0 372200 -235.36181 -235.36181 -0.0041552444 -0.0046156802 0.012639204 -0.020489257 -235.36181 0 372300 -235.36181 -235.36181 0.0091442961 0.023629895 0.0072892444 -0.0034862516 -235.36181 0 372359 -235.36181 -235.36181 0.00089323573 0.00085177215 0.0012485349 0.00057940014 -235.36181 0 Loop time of 0.470457 on 1 procs for 885 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.361433748 -235.361805969 -235.361805969 Force two-norm initial, final = 0.229587 3.49154e-06 Force max component initial, final = 0.161617 2.67465e-06 Final line search alpha, max atom move = 1 2.67465e-06 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24419 | 0.24419 | 0.24419 | 0.0 | 51.90 Neigh | 0.1282 | 0.1282 | 0.1282 | 0.0 | 27.25 Comm | 0.042576 | 0.042576 | 0.042576 | 0.0 | 9.05 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.04 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.20 Other | | 0.0544 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5855 Ave neighs/atom = 50.4741 Neighbor list builds = 566 Dangerous builds = 499 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372359 -235.3288 -235.3288 33.396629 -25.298862 5.645403 119.84335 -235.3288 0 372400 -235.3296 -235.3296 -6.0337055 -8.4472851 -7.0715126 -2.5823188 -235.3296 0 372500 -235.32962 -235.32962 -1.5025591 0.3231077 -0.69700181 -4.1337832 -235.32962 0 372600 -235.32963 -235.32963 2.4559477 1.1151585 1.8517589 4.4009256 -235.32963 0 372700 -235.32965 -235.32965 -1.4697938 -1.0564399 -1.268382 -2.0845594 -235.32965 0 372800 -235.32967 -235.32967 -0.26433678 -0.038808833 0.047773103 -0.80197461 -235.32967 0 372900 -235.32967 -235.32967 -0.03770839 -0.0010425804 0.0084227963 -0.12050539 -235.32967 0 373000 -235.32967 -235.32967 0.22393186 0.30802679 0.29427597 0.06949283 -235.32967 0 373100 -235.32967 -235.32967 0.040263181 0.064033745 0.021526756 0.035229043 -235.32967 0 373200 -235.32967 -235.32967 0.01261389 0.0084966269 0.012121396 0.017223646 -235.32967 0 373300 -235.32967 -235.32967 0.0016809735 -0.0026056855 0.0095171899 -0.0018685839 -235.32967 0 373400 -235.32967 -235.32967 0.00079478184 -0.0018544636 0.004425778 -0.00018696888 -235.32967 0 373500 -235.32967 -235.32967 -6.6359705e-06 -4.5459318e-06 -5.3010752e-06 -1.0060905e-05 -235.32967 0 373600 -235.32967 -235.32967 2.4115362e-09 4.9400745e-09 -2.2844121e-08 2.5138655e-08 -235.32967 0 373628 -235.32967 -235.32967 1.1805735e-08 2.4581185e-08 1.1942458e-08 -1.1064379e-09 -235.32967 0 Loop time of 0.582336 on 1 procs for 1269 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 = -235.328798148 -235.329673192 -235.329673192 Force two-norm initial, final = 0.270961 5.95252e-11 Force max component initial, final = 0.256788 5.26798e-11 Final line search alpha, max atom move = 1 5.26798e-11 Iterations, force evaluations = 1269 2537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32934 | 0.32934 | 0.32934 | 0.0 | 56.55 Neigh | 0.13975 | 0.13975 | 0.13975 | 0.0 | 24.00 Comm | 0.034418 | 0.034418 | 0.034418 | 0.0 | 5.91 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.04 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.23 Other | | 0.0773 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 616 Dangerous builds = 537 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373628 -235.30553 -235.30553 88.064735 69.063064 4.5324098 190.59873 -235.30553 0 373700 -235.30706 -235.30706 -17.624186 -39.608348 -28.171498 14.907287 -235.30706 0 373800 -235.30747 -235.30747 8.4966045 13.847261 11.011645 0.63090838 -235.30747 0 373900 -235.3076 -235.3076 -10.906591 -9.4715393 -10.242832 -13.005402 -235.3076 0 374000 -235.30768 -235.30768 -4.3157449 -9.941451 -7.1731435 4.1673597 -235.30768 0 374100 -235.30771 -235.30771 2.8386973 4.679775 3.7582243 0.07809255 -235.30771 0 374200 -235.30773 -235.30773 -4.903924 -4.1681267 -4.5397987 -6.0038467 -235.30773 0 374300 -235.30774 -235.30774 -1.9224189 -4.5955497 -3.2887753 2.1170683 -235.30774 0 374400 -235.30785 -235.30785 5.3022518 8.4391424 6.9158364 0.5517766 -235.30785 0 374500 -235.30786 -235.30786 -0.1353572 0.36448139 -0.4969749 -0.27357807 -235.30786 0 374600 -235.30787 -235.30787 -1.4898597 -1.5909991 -1.7034127 -1.1751674 -235.30787 0 374700 -235.30787 -235.30787 -0.067438112 -0.0059523911 -0.14723237 -0.049129571 -235.30787 0 374800 -235.30787 -235.30787 -0.0036452195 -0.0070728659 -9.1748376e-05 -0.0037710442 -235.30787 0 374900 -235.30787 -235.30787 -0.0016022891 -0.0033886876 -0.0024436812 0.0010255015 -235.30787 0 375000 -235.30787 -235.30787 -0.002799043 0.00022653448 -0.0037986815 -0.004824982 -235.30787 0 375053 -235.30787 -235.30787 -1.0993173e-06 -5.9085683e-06 5.2254308e-06 -2.6148145e-06 -235.30787 0 Loop time of 0.783956 on 1 procs for 1425 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.305532023 -235.307866622 -235.307866622 Force two-norm initial, final = 0.445933 7.72126e-08 Force max component initial, final = 0.408426 2.11395e-08 Final line search alpha, max atom move = 0.5 1.05697e-08 Iterations, force evaluations = 1425 2850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38219 | 0.38219 | 0.38219 | 0.0 | 48.75 Neigh | 0.26926 | 0.26926 | 0.26926 | 0.0 | 34.35 Comm | 0.04854 | 0.04854 | 0.04854 | 0.0 | 6.19 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.03 Modify | 0.0013881 | 0.0013881 | 0.0013881 | 0.0 | 0.18 Other | | 0.08235 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1248 Dangerous builds = 1110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375053 -235.30095 -235.30095 80.476112 88.80612 0.080793877 152.54142 -235.30095 0 375100 -235.30214 -235.30214 -13.772905 -17.167925 -16.188971 -7.9618181 -235.30214 0 375200 -235.30225 -235.30225 0.24154425 0.48413332 0.22813625 0.012363182 -235.30225 0 375300 -235.30227 -235.30227 1.8442217 1.3364564 1.9916095 2.2045992 -235.30227 0 375400 -235.30227 -235.30227 -0.097844961 -0.10046944 -0.11233526 -0.080730178 -235.30227 0 375500 -235.30227 -235.30227 -0.048398086 -0.085895586 -0.056924736 -0.0023739344 -235.30227 0 375600 -235.30227 -235.30227 -0.017273424 -0.027961016 -0.0043278549 -0.019531403 -235.30227 0 375700 -235.30227 -235.30227 -0.0092315871 0.0035418935 -0.04038572 0.0091490653 -235.30227 0 375800 -235.30227 -235.30227 0.010345736 0.012938231 0.0098693112 0.0082296658 -235.30227 0 375897 -235.30227 -235.30227 3.5225223e-07 -1.5337315e-07 5.3439105e-07 6.7573881e-07 -235.30227 0 Loop time of 0.327342 on 1 procs for 844 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.300946621 -235.302265752 -235.302265752 Force two-norm initial, final = 0.386545 1.94101e-08 Force max component initial, final = 0.326947 5.08394e-09 Final line search alpha, max atom move = 0.5 2.54197e-09 Iterations, force evaluations = 844 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22974 | 0.22974 | 0.22974 | 0.0 | 70.18 Neigh | 0.034353 | 0.034353 | 0.034353 | 0.0 | 10.49 Comm | 0.016186 | 0.016186 | 0.016186 | 0.0 | 4.94 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.04 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.24 Other | | 0.04614 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 167 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375897 -235.3018 -235.3018 0.46758652 -4.0470504 -1.3297073 6.7795173 -235.3018 0 375900 -235.3018 -235.3018 1.7200875 1.8865909 1.9048526 1.3688189 -235.3018 0 376000 -235.3018 -235.3018 -0.0035794444 -0.010970225 -0.0050941581 0.0053260495 -235.3018 0 376100 -235.3018 -235.3018 0.001981113 0.0027734339 0.0024711932 0.00069871179 -235.3018 0 376200 -235.3018 -235.3018 -5.9631457e-05 0.00021211205 -0.00018815546 -0.00020285096 -235.3018 0 376273 -235.3018 -235.3018 -6.4006824e-07 -6.4384571e-07 -5.9110819e-07 -6.8525083e-07 -235.3018 0 Loop time of 0.141151 on 1 procs for 376 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.301796533 -235.301800158 -235.301800158 Force two-norm initial, final = 0.0177066 1.20238e-08 Force max component initial, final = 0.0145331 4.19515e-09 Final line search alpha, max atom move = 0.5 2.09758e-09 Iterations, force evaluations = 376 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10581 | 0.10581 | 0.10581 | 0.0 | 74.97 Neigh | 0.0037043 | 0.0037043 | 0.0037043 | 0.0 | 2.62 Comm | 0.0068729 | 0.0068729 | 0.0068729 | 0.0 | 4.87 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.06 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.29 Other | | 0.02427 | | | 17.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376273 -235.30269 -235.30269 -6.6734309 -1.0694351 2.266227 -21.217084 -235.30269 0 376300 -235.30272 -235.30272 1.7738602 2.5689942 2.3151648 0.4374216 -235.30272 0 376400 -235.30272 -235.30272 0.39322798 -0.11890152 0.52041408 0.77817138 -235.30272 0 376500 -235.30272 -235.30272 0.018090343 0.007383058 0.026003729 0.020884243 -235.30272 0 376600 -235.30272 -235.30272 0.0013470963 0.00080482372 0.0024086864 0.00082777889 -235.30272 0 376664 -235.30272 -235.30272 1.1414176e-06 2.6175627e-05 -3.6032876e-05 1.3281502e-05 -235.30272 0 Loop time of 0.129014 on 1 procs for 391 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 = -235.302686036 -235.302718454 -235.302718454 Force two-norm initial, final = 0.0474202 2.25763e-07 Force max component initial, final = 0.0454827 7.72371e-08 Final line search alpha, max atom move = 0.5 3.86186e-08 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0946 | 0.0946 | 0.0946 | 0.0 | 73.33 Neigh | 0.0061328 | 0.0061328 | 0.0061328 | 0.0 | 4.75 Comm | 0.0065734 | 0.0065734 | 0.0065734 | 0.0 | 5.10 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.05 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.28 Other | | 0.02129 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376664 -235.31033 -235.31033 -81.558239 -87.013508 3.796738 -161.45795 -235.31033 0 376700 -235.31098 -235.31098 -20.528955 -2.6457656 -10.465056 -48.476044 -235.31098 0 376800 -235.3117 -235.3117 15.026007 4.1266438 9.5642613 31.387115 -235.3117 0 376900 -235.31193 -235.31193 -15.002285 -19.998752 -17.39246 -7.6156425 -235.31193 0 377000 -235.31201 -235.31201 -4.3350853 -0.38688218 -2.3466365 -10.271737 -235.31201 0 377100 -235.31206 -235.31206 4.319025 1.0553229 2.7380604 9.1636918 -235.31206 0 377200 -235.31209 -235.31209 -5.8290227 -7.7408164 -6.7329541 -3.0132975 -235.31209 0 377300 -235.3121 -235.3121 -2.2983576 -0.077459572 -1.2123863 -5.6052269 -235.3121 0 377400 -235.31218 -235.31218 -6.5407503 -16.666831 -11.275799 8.3203784 -235.31218 0 377500 -235.31221 -235.31221 -0.6427771 -1.255437 1.0789924 -1.7518867 -235.31221 0 377600 -235.31222 -235.31222 -0.073632647 -0.0076644501 -0.041346201 -0.17188729 -235.31222 0 377700 -235.31222 -235.31222 0.091740471 0.040142384 0.18213689 0.052942138 -235.31222 0 377800 -235.31222 -235.31222 0.036799995 0.075988433 0.045905828 -0.011494275 -235.31222 0 377900 -235.31222 -235.31222 0.019568256 0.031348043 -0.0044671186 0.031823845 -235.31222 0 378000 -235.31222 -235.31222 0.0019042374 0.0037658616 0.0033175164 -0.0013706656 -235.31222 0 378068 -235.31222 -235.31222 0.00046860083 0.00024883992 0.00075482902 0.00040213357 -235.31222 0 Loop time of 0.797427 on 1 procs for 1404 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.310326594 -235.312220469 -235.312220469 Force two-norm initial, final = 0.402314 2.23869e-06 Force max component initial, final = 0.346109 1.61661e-06 Final line search alpha, max atom move = 1 1.61661e-06 Iterations, force evaluations = 1404 2808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36992 | 0.36992 | 0.36992 | 0.0 | 46.39 Neigh | 0.29539 | 0.29539 | 0.29539 | 0.0 | 37.04 Comm | 0.049097 | 0.049097 | 0.049097 | 0.0 | 6.16 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.03 Modify | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.17 Other | | 0.08143 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1321 Dangerous builds = 1165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378068 -235.33596 -235.33596 -79.14141 -56.031089 1.4896393 -182.88278 -235.33596 0 378100 -235.33672 -235.33672 -51.8812 -69.418767 -59.67951 -26.545323 -235.33672 0 378200 -235.33757 -235.33757 -11.36815 -0.90303929 -6.3275296 -26.873882 -235.33757 0 378300 -235.3378 -235.3378 8.5473309 2.1383429 5.5818854 17.921764 -235.3378 0 378400 -235.33787 -235.33787 -9.2063096 -12.387792 -10.546446 -4.6846909 -235.33787 0 378500 -235.33791 -235.33791 -2.8328521 -0.14367596 -1.5913788 -6.7635017 -235.33791 0 378600 -235.33793 -235.33793 3.4590404 1.2358181 2.4335605 6.7077427 -235.33793 0 378700 -235.33795 -235.33795 -4.3699657 -5.7709492 -4.9564874 -2.3824606 -235.33795 0 378800 -235.33802 -235.33802 1.7110179 -1.4660738 1.6330527 4.9660747 -235.33802 0 378900 -235.33805 -235.33805 0.99642289 0.37106819 0.21221121 2.4059893 -235.33805 0 379000 -235.33806 -235.33806 -0.10787711 -0.36650392 0.097111211 -0.054238618 -235.33806 0 379100 -235.33806 -235.33806 -0.077331437 0.011467294 -0.14089809 -0.10256351 -235.33806 0 379200 -235.33806 -235.33806 -0.048760726 -0.05161785 -0.016584026 -0.078080301 -235.33806 0 379300 -235.33806 -235.33806 0.00375551 0.0040360418 0.0036058177 0.0036246703 -235.33806 0 379330 -235.33806 -235.33806 -1.7811389e-06 -4.5739787e-05 5.7573506e-05 -1.7177136e-05 -235.33806 0 Loop time of 0.769917 on 1 procs for 1262 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.335955629 -235.338056538 -235.338056538 Force two-norm initial, final = 0.421468 3.0547e-07 Force max component initial, final = 0.39195 1.233e-07 Final line search alpha, max atom move = 0.5 6.16498e-08 Iterations, force evaluations = 1262 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34046 | 0.34046 | 0.34046 | 0.0 | 44.22 Neigh | 0.30247 | 0.30247 | 0.30247 | 0.0 | 39.29 Comm | 0.048531 | 0.048531 | 0.048531 | 0.0 | 6.30 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.03 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.16 Other | | 0.077 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1272 Dangerous builds = 1129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379330 -235.37027 -235.37027 -26.030351 35.260284 -5.8176595 -107.53368 -235.37027 0 379400 -235.37094 -235.37094 -4.3223213 -4.3246804 -4.4843795 -4.1579041 -235.37094 0 379500 -235.37096 -235.37096 -0.33800749 -0.167375 -0.52228961 -0.32435786 -235.37096 0 379600 -235.37096 -235.37096 -0.012360859 0.0025198127 0.0042994196 -0.04390181 -235.37096 0 379700 -235.37096 -235.37096 -0.0047501719 -0.084840264 0.045369945 0.025219803 -235.37096 0 379800 -235.37096 -235.37096 -0.077377897 -0.14062032 -0.024816514 -0.066696856 -235.37096 0 379863 -235.37096 -235.37096 0.0033697011 0.0082423663 -0.0033314533 0.0051981902 -235.37096 0 Loop time of 0.346899 on 1 procs for 533 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.370268993 -235.370957226 -235.370957226 Force two-norm initial, final = 0.250397 2.66005e-05 Force max component initial, final = 0.230421 1.76566e-05 Final line search alpha, max atom move = 1 1.76566e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22714 | 0.22714 | 0.22714 | 0.0 | 65.48 Neigh | 0.075873 | 0.075873 | 0.075873 | 0.0 | 21.87 Comm | 0.011649 | 0.011649 | 0.011649 | 0.0 | 3.36 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.15 Other | | 0.03162 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 132 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379863 -235.40039 -235.40039 -14.786825 64.238571 -35.716547 -72.882498 -235.40039 0 379900 -235.40066 -235.40066 5.7816331 1.7206602 3.1433116 12.480927 -235.40066 0 380000 -235.40069 -235.40069 -4.4887166 -5.7418689 -5.2328507 -2.4914303 -235.40069 0 380100 -235.4007 -235.4007 -1.0769438 0.56994782 -0.030785452 -3.7699939 -235.4007 0 380200 -235.40071 -235.40071 -0.85675975 -1.0297829 -1.5878209 0.047324474 -235.40071 0 380300 -235.40071 -235.40071 0.043091245 0.085680259 0.0560268 -0.012433323 -235.40071 0 380400 -235.40071 -235.40071 0.010319767 0.01889577 0.031453026 -0.019389496 -235.40071 0 380500 -235.40071 -235.40071 0.010895295 0.024138518 0.0084609221 8.6443861e-05 -235.40071 0 380600 -235.40071 -235.40071 0.011717275 0.016001524 0.020566759 -0.0014164593 -235.40071 0 380700 -235.40071 -235.40071 -0.028964934 -0.028418222 -0.031971998 -0.026504581 -235.40071 0 380800 -235.40071 -235.40071 0.0084635225 0.0070763264 0.005046315 0.013267926 -235.40071 0 380900 -235.40071 -235.40071 -0.00058681676 -0.0003265427 0.00034889119 -0.0017827988 -235.40071 0 380921 -235.40071 -235.40071 3.2063256e-06 6.834348e-06 1.1403294e-07 2.6705958e-06 -235.40071 0 Loop time of 0.461603 on 1 procs for 1058 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.400386682 -235.400712887 -235.400712887 Force two-norm initial, final = 0.225393 3.56099e-07 Force max component initial, final = 0.156164 7.62913e-08 Final line search alpha, max atom move = 0.5 3.81457e-08 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26772 | 0.26772 | 0.26772 | 0.0 | 58.00 Neigh | 0.10273 | 0.10273 | 0.10273 | 0.0 | 22.26 Comm | 0.027189 | 0.027189 | 0.027189 | 0.0 | 5.89 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.04 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.23 Other | | 0.0627 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 436 Dangerous builds = 385 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380921 -235.42185 -235.42185 -28.230414 49.573213 -53.889544 -80.374909 -235.42185 0 381000 -235.42207 -235.42207 -6.951165 -2.0595976 -3.124436 -15.669461 -235.42207 0 381100 -235.42213 -235.42213 4.4279432 2.6189529 3.0060559 7.6588208 -235.42213 0 381200 -235.42214 -235.42214 -3.1769163 -4.0969945 -3.8622315 -1.571523 -235.42214 0 381300 -235.42216 -235.42216 -4.6932441 -5.6560614 -5.3985968 -3.0250742 -235.42216 0 381400 -235.42217 -235.42217 -0.21942926 -0.45963513 -0.13716529 -0.061487354 -235.42217 0 381500 -235.42217 -235.42217 -0.031084935 -0.032946232 -0.0059720338 -0.054336538 -235.42217 0 381600 -235.42217 -235.42217 -0.014657915 -0.0013257228 -0.046669688 0.0040216648 -235.42217 0 381700 -235.42217 -235.42217 0.0047289816 0.015784913 0.0067585604 -0.0083565281 -235.42217 0 381800 -235.42217 -235.42217 0.0024632477 0.0040881162 0.0026966865 0.00060494033 -235.42217 0 381900 -235.42217 -235.42217 0.0032301896 0.0017885612 0.0020514981 0.0058505094 -235.42217 0 382000 -235.42217 -235.42217 -0.0019797115 -0.0022654981 -0.001792095 -0.0018815413 -235.42217 0 382100 -235.42217 -235.42217 3.9770722e-06 -1.2734831e-05 -1.4311421e-05 3.8977469e-05 -235.42217 0 382200 -235.42217 -235.42217 -1.5366799e-08 -1.2877342e-07 2.5737689e-08 5.6935335e-08 -235.42217 0 382291 -235.42217 -235.42217 -2.1691035e-09 -3.761729e-09 8.4205941e-10 -3.5876409e-09 -235.42217 0 Loop time of 0.656596 on 1 procs for 1370 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.421853729 -235.422167022 -235.422167022 Force two-norm initial, final = 0.235861 1.28399e-11 Force max component initial, final = 0.172215 8.05578e-12 Final line search alpha, max atom move = 1 8.05578e-12 Iterations, force evaluations = 1370 2739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38642 | 0.38642 | 0.38642 | 0.0 | 58.85 Neigh | 0.14136 | 0.14136 | 0.14136 | 0.0 | 21.53 Comm | 0.047518 | 0.047518 | 0.047518 | 0.0 | 7.24 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.04 Modify | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 0.21 Other | | 0.07968 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 662 Dangerous builds = 592 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382291 -235.43421 -235.43421 -70.357944 -0.97630646 -77.279868 -132.81766 -235.43421 0 382300 -235.43435 -235.43435 -17.396012 -31.679114 -25.743419 5.2344967 -235.43435 0 382400 -235.43474 -235.43474 3.8046273 8.6918368 8.1091086 -5.3870635 -235.43474 0 382500 -235.43483 -235.43483 -5.0478551 -4.2976802 -4.3687579 -6.4771271 -235.43483 0 382600 -235.4349 -235.4349 0.16704204 0.080609754 -0.0056453254 0.42616169 -235.4349 0 382700 -235.43493 -235.43493 -0.43796624 0.71953179 -1.5127445 -0.52068598 -235.43493 0 382800 -235.43493 -235.43493 -0.58805287 -0.50297155 -0.54263153 -0.71855553 -235.43493 0 382900 -235.43493 -235.43493 -0.0054149075 -0.012507855 -0.017206469 0.013469601 -235.43493 0 383000 -235.43493 -235.43493 -2.6790532e-05 -0.00035454452 -0.00030115222 0.00057532514 -235.43493 0 383100 -235.43493 -235.43493 7.5073645e-08 -6.7639966e-06 6.7839769e-06 2.0524063e-07 -235.43493 0 383103 -235.43493 -235.43493 -4.2001055e-07 -8.4845749e-06 -7.4454957e-06 1.4670039e-05 -235.43493 0 Loop time of 0.442546 on 1 procs for 812 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.434211305 -235.434933857 -235.434933857 Force two-norm initial, final = 0.333872 8.94144e-08 Force max component initial, final = 0.284569 3.14359e-08 Final line search alpha, max atom move = 1 3.14359e-08 Iterations, force evaluations = 812 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20537 | 0.20537 | 0.20537 | 0.0 | 46.41 Neigh | 0.14584 | 0.14584 | 0.14584 | 0.0 | 32.96 Comm | 0.027146 | 0.027146 | 0.027146 | 0.0 | 6.13 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.04 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.18 Other | | 0.06323 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 650 Dangerous builds = 619 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383103 -235.44044 -235.44044 -114.18461 -48.825168 -97.337285 -196.39138 -235.44044 0 383200 -235.44211 -235.44211 0.029803326 0.53490143 0.503934 -0.94942546 -235.44211 0 383300 -235.44218 -235.44218 -0.98780188 -0.84270179 -0.94421757 -1.1764863 -235.44218 0 383400 -235.44218 -235.44218 0.053390884 0.064332877 0.063149464 0.03269031 -235.44218 0 383500 -235.44218 -235.44218 0.011945118 -0.0016928249 0.011461218 0.026066962 -235.44218 0 383600 -235.44218 -235.44218 0.0089321525 -0.0099952115 0.013876454 0.022915215 -235.44218 0 383700 -235.44218 -235.44218 0.0087243908 0.0072316887 0.017640276 0.0013012074 -235.44218 0 383800 -235.44218 -235.44218 0.02871794 0.041191374 0.0047218032 0.040240642 -235.44218 0 383900 -235.44218 -235.44218 -0.0030124896 -0.0029540043 0.0016840005 -0.0077674651 -235.44218 0 384000 -235.44218 -235.44218 0.00027109254 0.0006473332 0.00030679497 -0.00014085054 -235.44218 0 384100 -235.44218 -235.44218 0.0005115826 0.00053843711 0.00051628825 0.00048002245 -235.44218 0 384200 -235.44218 -235.44218 -1.8089466e-05 -2.3884877e-05 -2.0259939e-05 -1.0123582e-05 -235.44218 0 384300 -235.44218 -235.44218 -2.1189237e-06 2.5876763e-06 2.5455883e-07 -9.1990062e-06 -235.44218 0 384400 -235.44218 -235.44218 7.8879705e-07 1.115434e-06 1.3942162e-06 -1.4325899e-07 -235.44218 0 384500 -235.44218 -235.44218 2.4061586e-08 1.9504063e-08 1.3540165e-08 3.9140528e-08 -235.44218 0 384513 -235.44218 -235.44218 9.9337749e-10 4.8188053e-10 -1.3624114e-10 2.6344931e-09 -235.44218 0 Loop time of 0.625034 on 1 procs for 1410 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.440443695 -235.442182356 -235.442182356 Force two-norm initial, final = 0.487945 1.19826e-11 Force max component initial, final = 0.420726 5.64492e-12 Final line search alpha, max atom move = 1 5.64492e-12 Iterations, force evaluations = 1410 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44093 | 0.44093 | 0.44093 | 0.0 | 70.55 Neigh | 0.050255 | 0.050255 | 0.050255 | 0.0 | 8.04 Comm | 0.041622 | 0.041622 | 0.041622 | 0.0 | 6.66 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.08 Modify | 0.0013268 | 0.0013268 | 0.0013268 | 0.0 | 0.21 Other | | 0.0904 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 234 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384513 -235.44458 -235.44458 -127.76675 -64.058431 -105.12811 -214.11371 -235.44458 0 384600 -235.44634 -235.44634 -15.92058 -18.121702 -18.374213 -11.265827 -235.44634 0 384700 -235.44642 -235.44642 -5.4247301 -2.6671523 -2.3748088 -11.232229 -235.44642 0 384800 -235.44646 -235.44646 6.0727293 5.33486 5.2621345 7.6211934 -235.44646 0 384900 -235.44659 -235.44659 1.3739519 1.8071188 2.7108108 -0.39607381 -235.44659 0 385000 -235.44662 -235.44662 -2.6717734 -2.5859385 -2.6384773 -2.7909044 -235.44662 0 385100 -235.44664 -235.44664 0.43817447 -1.3879236 -0.61068642 3.3131334 -235.44664 0 385200 -235.44664 -235.44664 -0.085361211 0.0054027153 -0.20037341 -0.061112941 -235.44664 0 385300 -235.44664 -235.44664 0.027584117 0.016725015 0.028654135 0.037373202 -235.44664 0 385400 -235.44664 -235.44664 -0.0015157579 -0.0046818496 0.0028911511 -0.0027565753 -235.44664 0 385425 -235.44664 -235.44664 0.0036519608 0.0058165425 0.0019875538 0.0031517861 -235.44664 0 Loop time of 0.616956 on 1 procs for 912 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.444580615 -235.446641984 -235.446641984 Force two-norm initial, final = 0.536544 1.68246e-05 Force max component initial, final = 0.458593 1.24519e-05 Final line search alpha, max atom move = 1 1.24519e-05 Iterations, force evaluations = 912 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29641 | 0.29641 | 0.29641 | 0.0 | 48.04 Neigh | 0.22743 | 0.22743 | 0.22743 | 0.0 | 36.86 Comm | 0.030202 | 0.030202 | 0.030202 | 0.0 | 4.90 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.14 Other | | 0.06187 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 844 Dangerous builds = 782 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385425 -235.44195 -235.44195 -76.446054 -27.779587 -96.798257 -104.76032 -235.44195 0 385500 -235.4423 -235.4423 8.4766743 10.091909 10.975252 4.3628617 -235.4423 0 385600 -235.44231 -235.44231 0.26464805 -1.3497989 0.98754734 1.1561957 -235.44231 0 385700 -235.44231 -235.44231 -0.02193438 -0.0010885059 -0.008458875 -0.056255759 -235.44231 0 385800 -235.44231 -235.44231 0.14216434 0.14468034 0.12990571 0.15190697 -235.44231 0 385845 -235.44231 -235.44231 -0.0058313379 -0.0074789797 -0.010570165 0.00055513094 -235.44231 0 Loop time of 0.162304 on 1 procs for 420 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 = -235.441949995 -235.442311476 -235.442311476 Force two-norm initial, final = 0.313331 4.14372e-05 Force max component initial, final = 0.224324 2.26377e-05 Final line search alpha, max atom move = 1 2.26377e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10347 | 0.10347 | 0.10347 | 0.0 | 63.75 Neigh | 0.026545 | 0.026545 | 0.026545 | 0.0 | 16.36 Comm | 0.0088656 | 0.0088656 | 0.0088656 | 0.0 | 5.46 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.04 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.24 Other | | 0.02297 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 130 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385845 -235.42181 -235.42181 -9.5076982 4.707146 -74.526587 41.296346 -235.42181 0 385900 -235.42203 -235.42203 3.6807633 2.2545397 0.81873424 7.969016 -235.42203 0 386000 -235.42204 -235.42204 -2.2224186 -2.6959972 -3.2200773 -0.75118123 -235.42204 0 386100 -235.42205 -235.42205 1.7141134 1.8254926 1.8441895 1.4726581 -235.42205 0 386200 -235.42205 -235.42205 -0.0093646641 -0.0089255434 -0.011513186 -0.0076552629 -235.42205 0 386283 -235.42205 -235.42205 0.00047686393 -0.0023042463 0.00073679377 0.0029980443 -235.42205 0 Loop time of 0.223753 on 1 procs for 438 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 = -235.421811604 -235.422051451 -235.422051451 Force two-norm initial, final = 0.185997 8.85556e-06 Force max component initial, final = 0.159561 6.41709e-06 Final line search alpha, max atom move = 1 6.41709e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11258 | 0.11258 | 0.11258 | 0.0 | 50.31 Neigh | 0.070673 | 0.070673 | 0.070673 | 0.0 | 31.59 Comm | 0.013927 | 0.013927 | 0.013927 | 0.0 | 6.22 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.20 Other | | 0.02606 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 318 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386283 -235.38475 -235.38475 71.305868 40.061954 -29.234908 203.09056 -235.38475 0 386300 -235.38657 -235.38657 -25.769259 -19.130494 -6.562841 -51.614442 -235.38657 0 386400 -235.38687 -235.38687 7.7824937 4.8900736 0.64471049 17.812697 -235.38687 0 386500 -235.38695 -235.38695 -9.5064792 -10.734952 -12.836539 -4.947946 -235.38695 0 386600 -235.38699 -235.38699 -2.666833 -1.5329419 0.090434523 -6.5579917 -235.38699 0 386700 -235.38701 -235.38701 3.4031873 2.2940161 0.72790333 7.1876425 -235.38701 0 386800 -235.38703 -235.38703 -4.7789285 -5.3563552 -6.3363699 -2.6440605 -235.38703 0 386900 -235.38704 -235.38704 -1.7798788 -0.97233262 0.17326492 -4.5405688 -235.38704 0 387000 -235.38706 -235.38706 2.7775279 2.151681 1.2941665 4.8867361 -235.38706 0 387100 -235.38706 -235.38706 -2.8362905 -3.2651371 -3.9703374 -1.2733969 -235.38706 0 387200 -235.38707 -235.38707 -0.87868068 -0.12960056 0.94498429 -3.4514258 -235.38707 0 387300 -235.38708 -235.38708 3.0535012 2.5258316 1.8272054 4.8074666 -235.38708 0 387400 -235.38714 -235.38714 -6.3258574 -6.8119974 -2.4581888 -9.7073858 -235.38714 0 387500 -235.38715 -235.38715 0.025114759 0.019536463 -0.11285738 0.16866519 -235.38715 0 387600 -235.38715 -235.38715 0.97356137 1.2081642 0.6361211 1.0763988 -235.38715 0 387700 -235.38715 -235.38715 0.12059672 -0.053995577 0.36435766 0.051428073 -235.38715 0 387800 -235.38715 -235.38715 -0.04100057 -0.047651845 -0.029940609 -0.045409257 -235.38715 0 387900 -235.38715 -235.38715 -0.00029940503 -0.00051441455 -0.0023412348 0.0019574342 -235.38715 0 387932 -235.38715 -235.38715 0.00022634871 0.00018797338 0.00055550384 -6.4431077e-05 -235.38715 0 Loop time of 1.02715 on 1 procs for 1649 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 = -235.384750228 -235.387153139 -235.387153139 Force two-norm initial, final = 0.46059 1.48912e-06 Force max component initial, final = 0.434799 1.18989e-06 Final line search alpha, max atom move = 1 1.18989e-06 Iterations, force evaluations = 1649 3298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43467 | 0.43467 | 0.43467 | 0.0 | 42.32 Neigh | 0.42026 | 0.42026 | 0.42026 | 0.0 | 40.92 Comm | 0.067292 | 0.067292 | 0.067292 | 0.0 | 6.55 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.03 Modify | 0.0017166 | 0.0017166 | 0.0017166 | 0.0 | 0.17 Other | | 0.1029 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1822 Dangerous builds = 1618 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387932 -235.34172 -235.34172 166.73997 87.328149 54.295741 358.59601 -235.34172 0 388000 -235.34635 -235.34635 21.944343 13.963229 2.6248728 49.244928 -235.34635 0 388100 -235.34693 -235.34693 -23.857873 -26.988919 -32.223181 -12.361519 -235.34693 0 388200 -235.34718 -235.34718 -6.2039699 -3.4012566 0.29924507 -15.509898 -235.34718 0 388300 -235.34734 -235.34734 8.0834938 5.4221959 2.0226353 16.80565 -235.34734 0 388400 -235.34742 -235.34742 -10.912397 -12.366952 -14.711122 -5.6591177 -235.34742 0 388500 -235.34748 -235.34748 -3.4911416 -1.921448 0.092459329 -8.6444362 -235.34748 0 388600 -235.34753 -235.34753 4.4833471 2.7290635 0.46965454 10.251323 -235.34753 0 388700 -235.34772 -235.34772 3.114541 2.2755374 1.2561509 5.8119347 -235.34772 0 388800 -235.34774 -235.34774 -3.8589757 -4.3679595 -5.1656768 -2.0432909 -235.34774 0 388900 -235.34775 -235.34775 -1.4192933 -0.64017568 0.35916386 -3.976868 -235.34775 0 389000 -235.34775 -235.34775 2.6354543 2.0084623 1.2519687 4.6459318 -235.34775 0 389100 -235.34776 -235.34776 -2.6228289 -3.0569512 -3.7193887 -1.0921469 -235.34776 0 389200 -235.34777 -235.34777 -0.8858518 -0.083260569 0.96329607 -3.5375909 -235.34777 0 389300 -235.34778 -235.34778 4.438908 3.7604808 2.9891434 6.5670998 -235.34778 0 389400 -235.34792 -235.34792 -2.5876832 -2.2960875 -4.2542256 -1.2127364 -235.34792 0 389500 -235.34793 -235.34793 0.048138245 0.09237443 0.21445362 -0.16241331 -235.34793 0 389600 -235.34793 -235.34793 -0.040224892 0.022788566 -0.061872845 -0.081590398 -235.34793 0 389700 -235.34793 -235.34793 0.50594698 0.6436005 0.20243682 0.67180361 -235.34793 0 389800 -235.34793 -235.34793 0.013549591 0.0010048677 0.027148757 0.012495148 -235.34793 0 389900 -235.34793 -235.34793 0.0041586513 -0.0036674742 0.013828359 0.0023150684 -235.34793 0 390000 -235.34793 -235.34793 0.018969569 0.011944722 0.022041238 0.022922746 -235.34793 0 390100 -235.34793 -235.34793 0.0012371857 0.0013816085 0.0011664891 0.0011634596 -235.34793 0 390187 -235.34793 -235.34793 6.7324182e-05 5.2883153e-05 0.00010245851 4.6630883e-05 -235.34793 0 Loop time of 1.34287 on 1 procs for 2255 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 = -235.34172022 -235.347928832 -235.347928832 Force two-norm initial, final = 0.815656 2.66731e-07 Force max component initial, final = 0.767826 2.19516e-07 Final line search alpha, max atom move = 1 2.19516e-07 Iterations, force evaluations = 2255 4508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57944 | 0.57944 | 0.57944 | 0.0 | 43.15 Neigh | 0.54034 | 0.54034 | 0.54034 | 0.0 | 40.24 Comm | 0.08743 | 0.08743 | 0.08743 | 0.0 | 6.51 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.03 Modify | 0.0022116 | 0.0022116 | 0.0022116 | 0.0 | 0.16 Other | | 0.133 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2382 Dangerous builds = 2118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390187 -235.30584 -235.30584 229.76545 108.59066 146.47184 434.23385 -235.30584 0 390200 -235.31151 -235.31151 -0.51022121 -1.7358149 -29.358934 29.564085 -235.31151 0 390300 -235.31257 -235.31257 -3.7177513 -1.8538991 -0.26467108 -9.0346837 -235.31257 0 390400 -235.31262 -235.31262 4.6367098 2.600657 0.8726734 10.436799 -235.31262 0 390500 -235.31266 -235.31266 -7.7751155 -9.0519294 -10.326678 -3.9467392 -235.31266 0 390600 -235.31269 -235.31269 -2.8365356 -1.4172202 -0.21420328 -6.8781833 -235.31269 0 390700 -235.31272 -235.31272 3.699577 2.1028085 0.7541408 8.2417817 -235.31272 0 390800 -235.31274 -235.31274 -6.1712616 -7.166117 -8.1590721 -3.1885958 -235.31274 0 390900 -235.31276 -235.31276 -2.4483745 -1.202411 -0.15003022 -5.9926821 -235.31276 0 391000 -235.31278 -235.31278 3.3341991 2.1421345 1.1488464 6.7116164 -235.31278 0 391100 -235.3128 -235.3128 -5.0297116 -5.8036592 -6.5787071 -2.7067686 -235.3128 0 391200 -235.31281 -235.31281 -2.1852652 -1.0435666 -0.081165905 -5.431063 -235.31281 0 391300 -235.31283 -235.31283 2.9934621 2.0311869 1.2374705 5.711729 -235.31283 0 391400 -235.31284 -235.31284 -4.2748297 -4.9227075 -5.5712459 -2.3305356 -235.31284 0 391500 -235.31285 -235.31285 -1.7569802 -0.74916191 0.10093712 -4.6227157 -235.31285 0 391600 -235.31286 -235.31286 2.8146989 1.9652959 1.2701985 5.2086024 -235.31286 0 391700 -235.31287 -235.31287 -3.5780934 -4.1792593 -4.7726042 -1.7824165 -235.31287 0 391800 -235.31288 -235.31288 -1.4130621 -0.48707148 0.2958822 -4.0479969 -235.31288 0 391900 -235.31289 -235.31289 2.6921928 1.9358005 1.3218443 4.8189337 -235.31289 0 392000 -235.3129 -235.3129 -2.9741186 -3.5201816 -4.0532177 -1.3489563 -235.3129 0 392100 -235.31291 -235.31291 -1.1193913 -0.221074 0.5418342 -3.678934 -235.31291 0 392200 -235.31292 -235.31292 2.4667366 1.7563906 1.1800247 4.4637946 -235.31292 0 392300 -235.31292 -235.31292 -2.3441834 -2.8136444 -3.2675775 -0.95132823 -235.31292 0 392400 -235.31293 -235.31293 -0.8060372 0.066111803 0.81105544 -3.2952788 -235.31293 0 392500 -235.31309 -235.31309 0.66399199 0.92899789 0.60016473 0.46281337 -235.31309 0 392600 -235.3131 -235.3131 0.23813357 0.69084152 -0.4425931 0.46615228 -235.3131 0 392700 -235.3131 -235.3131 -0.40591328 -0.66690439 -0.27864086 -0.2721946 -235.3131 0 392800 -235.3131 -235.3131 0.0021025926 0.0005006103 0.0018550249 0.0039521427 -235.3131 0 392832 -235.3131 -235.3131 0.0023899819 0.0042062969 0.0031043083 -0.00014065951 -235.3131 0 Loop time of 1.86681 on 1 procs for 2645 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 = -235.305843675 -235.313099093 -235.313099093 Force two-norm initial, final = 1.02374 1.12585e-05 Force max component initial, final = 0.930156 9.01876e-06 Final line search alpha, max atom move = 1 9.01876e-06 Iterations, force evaluations = 2645 5288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7231 | 0.7231 | 0.7231 | 0.0 | 38.73 Neigh | 0.84446 | 0.84446 | 0.84446 | 0.0 | 45.24 Comm | 0.1273 | 0.1273 | 0.1273 | 0.0 | 6.82 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.03 Modify | 0.0028286 | 0.0028286 | 0.0028286 | 0.0 | 0.15 Other | | 0.1686 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 3826 Dangerous builds = 3429 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392832 -235.27709 -235.27709 245.7271 122.07583 179.86213 435.24333 -235.27709 0 392900 -235.28224 -235.28224 10.874841 5.3932594 3.1831989 24.048065 -235.28224 0 393000 -235.28242 -235.28242 -15.654302 -18.757747 -20.258759 -7.9463994 -235.28242 0 393100 -235.28254 -235.28254 -5.3462797 -2.1816619 -0.89357885 -12.963598 -235.28254 0 393200 -235.28265 -235.28265 -4.1145384 -7.5587566 -9.0494663 4.2646076 -235.28265 0 393300 -235.28271 -235.28271 3.8530638 5.5278837 6.2647899 -0.23348216 -235.28271 0 393400 -235.28275 -235.28275 -7.5016236 -6.8684062 -6.6834807 -8.9529838 -235.28275 0 393500 -235.28278 -235.28278 -3.4613647 -6.245631 -7.4482513 3.3097884 -235.28278 0 393600 -235.28281 -235.28281 2.8193608 4.0933926 4.6497215 -0.28503162 -235.28281 0 393700 -235.28284 -235.28284 -5.6156148 -5.0930863 -4.9358904 -6.8178677 -235.28284 0 393800 -235.28286 -235.28286 -2.310012 -4.358473 -5.2356718 2.6641087 -235.28286 0 393900 -235.28288 -235.28288 2.3581816 3.4906252 3.9824618 -0.39854201 -235.28288 0 394000 -235.28289 -235.28289 -4.4769901 -3.9834493 -3.8269949 -5.6205261 -235.28289 0 394100 -235.28291 -235.28291 -1.908588 -3.5914539 -4.3092041 2.1748941 -235.28291 0 394200 -235.28292 -235.28292 2.3465012 3.2499441 3.645996 0.14356332 -235.28292 0 394300 -235.28293 -235.28293 -3.7049519 -3.2394167 -3.0869499 -4.788489 -235.28293 0 394400 -235.28294 -235.28294 -1.6361225 -3.1203681 -3.7508872 1.9628878 -235.28294 0 394500 -235.28295 -235.28295 2.4628786 3.1979661 3.5252531 0.66541646 -235.28295 0 394600 -235.28296 -235.28296 -3.1023076 -2.6271917 -2.4648245 -4.2149065 -235.28296 0 394700 -235.28297 -235.28297 -1.4545575 -2.7568733 -3.3090271 1.7022278 -235.28297 0 394800 -235.28298 -235.28298 2.7464203 3.3446425 3.6181844 1.2764338 -235.28298 0 394900 -235.28298 -235.28298 -2.827967 -2.2665365 -2.0660088 -4.1513558 -235.28298 0 395000 -235.28299 -235.28299 -1.4049989 -2.5371781 -3.0177696 1.3399511 -235.28299 0 395100 -235.283 -235.283 3.0507241 3.5418117 3.7743699 1.8359906 -235.283 0 395200 -235.2831 -235.2831 -9.3359384 -10.392615 -10.875786 -6.7394136 -235.2831 0 395300 -235.28315 -235.28315 0.92746309 0.03033433 1.8186008 0.93345415 -235.28315 0 395400 -235.28315 -235.28315 0.1541543 0.19888571 -0.17359628 0.43717348 -235.28315 0 395500 -235.28315 -235.28315 0.021313642 0.001989319 0.053393202 0.008558405 -235.28315 0 395600 -235.28315 -235.28315 0.051928378 0.038809442 0.10344897 0.013526725 -235.28315 0 395700 -235.28315 -235.28315 0.18096172 0.1835855 0.037347218 0.32195245 -235.28315 0 395800 -235.28315 -235.28315 0.089450452 0.028470076 0.18692546 0.052955825 -235.28315 0 395900 -235.28315 -235.28315 0.14038812 0.084279031 0.046320231 0.2905651 -235.28315 0 396000 -235.28315 -235.28315 0.0021655709 -0.0023913399 -0.00020298688 0.0090910394 -235.28315 0 396100 -235.28315 -235.28315 -0.06286245 -0.056470907 -0.073806291 -0.058310153 -235.28315 0 396200 -235.28315 -235.28315 0.00076166078 0.0037022347 0.0021570298 -0.0035742822 -235.28315 0 396300 -235.28315 -235.28315 -0.018744166 -0.02008485 -0.02021552 -0.015932129 -235.28315 0 396400 -235.28315 -235.28315 5.8663457e-05 7.349335e-05 8.3165289e-06 9.4180492e-05 -235.28315 0 396500 -235.28315 -235.28315 1.5204453e-09 -1.0016988e-06 2.5389146e-06 -1.5326545e-06 -235.28315 0 396576 -235.28315 -235.28315 -2.989578e-07 -1.7851068e-07 -3.1964835e-07 -3.9871439e-07 -235.28315 0 Loop time of 2.43008 on 1 procs for 3744 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.277093603 -235.283149819 -235.283149819 Force two-norm initial, final = 1.05527 1.16069e-09 Force max component initial, final = 0.932796 8.54363e-10 Final line search alpha, max atom move = 1 8.54363e-10 Iterations, force evaluations = 3744 7486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0091 | 1.0091 | 1.0091 | 0.0 | 41.53 Neigh | 0.97813 | 0.97813 | 0.97813 | 0.0 | 40.25 Comm | 0.1704 | 0.1704 | 0.1704 | 0.0 | 7.01 Output | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.03 Modify | 0.0036647 | 0.0036647 | 0.0036647 | 0.0 | 0.15 Other | | 0.2681 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 3930 Dangerous builds = 3523 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396576 -235.25026 -235.25026 212.84798 107.69671 160.09151 370.75571 -235.25026 0 396600 -235.25321 -235.25321 8.4680226 9.9651531 6.4813038 8.9576111 -235.25321 0 396700 -235.25332 -235.25332 -5.0500315 -4.4376618 -4.3779835 -6.3344493 -235.25332 0 396800 -235.25333 -235.25333 -1.8535219 -3.6761751 -3.9807781 2.0963875 -235.25333 0 396900 -235.25335 -235.25335 2.4008068 3.321038 3.4811687 0.40021387 -235.25335 0 397000 -235.25336 -235.25336 -3.2292611 -2.7023704 -2.6399424 -4.3454705 -235.25336 0 397100 -235.25336 -235.25336 -1.4858456 -2.9835595 -3.2330265 1.7590491 -235.25336 0 397200 -235.25337 -235.25337 2.7354552 3.4263143 3.5530229 1.2270283 -235.25337 0 397300 -235.25338 -235.25338 -2.8266632 -2.1877006 -2.10446 -4.187829 -235.25338 0 397400 -235.25339 -235.25339 -1.4335532 -2.6798293 -2.8883572 1.2675268 -235.25339 0 397500 -235.2534 -235.2534 3.0330786 3.5204537 3.6168099 1.9619723 -235.2534 0 397600 -235.25342 -235.25342 2.6629744 1.3788196 1.187955 5.4221486 -235.25342 0 397700 -235.25351 -235.25351 -0.87028123 -0.8072604 -0.7746657 -1.0289176 -235.25351 0 397800 -235.25351 -235.25351 0.92486564 1.3950843 0.4674675 0.91204515 -235.25351 0 397900 -235.25351 -235.25351 -0.025981685 0.05774132 0.024030211 -0.15971659 -235.25351 0 398000 -235.25351 -235.25351 0.02285814 -0.010893293 0.041878322 0.037589391 -235.25351 0 398100 -235.25351 -235.25351 -1.7973414e-05 5.9557686e-05 -0.0003953958 0.00028191787 -235.25351 0 398200 -235.25351 -235.25351 -0.00017112635 8.0892703e-05 -0.00017837084 -0.00041590092 -235.25351 0 398241 -235.25351 -235.25351 7.2028964e-05 6.4143933e-05 7.6153123e-05 7.5789836e-05 -235.25351 0 Loop time of 1.28444 on 1 procs for 1665 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.250256661 -235.253510602 -235.253510602 Force two-norm initial, final = 0.904634 2.70852e-07 Force max component initial, final = 0.79497 1.63319e-07 Final line search alpha, max atom move = 1 1.63319e-07 Iterations, force evaluations = 1665 3330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56259 | 0.56259 | 0.56259 | 0.0 | 43.80 Neigh | 0.51635 | 0.51635 | 0.51635 | 0.0 | 40.20 Comm | 0.074841 | 0.074841 | 0.074841 | 0.0 | 5.83 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.02 Modify | 0.0016892 | 0.0016892 | 0.0016892 | 0.0 | 0.13 Other | | 0.1287 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1752 Dangerous builds = 1563 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398241 -235.21863 -235.21863 226.1721 114.94133 167.21691 396.35806 -235.21863 0 398300 -235.2217 -235.2217 6.3941513 10.630379 10.56765 -2.0155756 -235.2217 0 398400 -235.22183 -235.22183 -12.024049 -10.771602 -10.836716 -14.463829 -235.22183 0 398500 -235.22192 -235.22192 -4.1840833 -8.8392225 -8.7861124 5.0730851 -235.22192 0 398600 -235.22212 -235.22212 -4.7940608 -1.7937217 -1.876247 -10.712214 -235.22212 0 398700 -235.22214 -235.22214 3.3036606 1.8505398 1.8857979 6.1746441 -235.22214 0 398800 -235.22216 -235.22216 -3.9871355 -4.9313526 -4.9318202 -2.0982337 -235.22216 0 398900 -235.22217 -235.22217 -1.3737922 -0.00037807427 -0.025732641 -4.0952658 -235.22217 0 399000 -235.22217 -235.22217 2.5594242 1.5163396 1.541959 4.619974 -235.22217 0 399100 -235.22218 -235.22218 -2.3943829 -3.1272879 -3.1254448 -0.9304159 -235.22218 0 399200 -235.22219 -235.22219 -0.77316327 0.60480676 0.58112443 -3.505421 -235.22219 0 399300 -235.22221 -235.22221 -7.6578291 -19.762796 -19.611145 16.400453 -235.22221 0 399400 -235.22231 -235.22231 -0.21324992 -0.33355141 0.024100929 -0.33029927 -235.22231 0 399500 -235.22232 -235.22232 0.10086542 -0.17825509 0.32063371 0.16021765 -235.22232 0 399600 -235.22232 -235.22232 0.00691667 -0.00025647291 0.018087782 0.0029187008 -235.22232 0 399700 -235.22232 -235.22232 -0.01399411 -0.023388598 -0.0035459615 -0.01504777 -235.22232 0 399725 -235.22232 -235.22232 0.0030617916 0.0025391536 0.0022487721 0.0043974491 -235.22232 0 Loop time of 1.89704 on 1 procs for 1484 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.218629198 -235.22231587 -235.22231587 Force two-norm initial, final = 0.963638 1.33896e-05 Force max component initial, final = 0.850161 9.43037e-06 Final line search alpha, max atom move = 1 9.43037e-06 Iterations, force evaluations = 1484 2968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83516 | 0.83516 | 0.83516 | 0.0 | 44.02 Neigh | 0.7387 | 0.7387 | 0.7387 | 0.0 | 38.94 Comm | 0.10447 | 0.10447 | 0.10447 | 0.0 | 5.51 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0014689 | 0.0014689 | 0.0014689 | 0.0 | 0.08 Other | | 0.217 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1852 Dangerous builds = 1655 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399725 -235.19306 -235.19306 297.90628 189.38999 208.34209 495.98676 -235.19306 0 399800 -235.19923 -235.19923 -5.2114365 -2.0433199 -2.315747 -11.275243 -235.19923 0 399900 -235.19927 -235.19927 3.9687531 2.1837289 2.3429706 7.3795599 -235.19927 0 400000 -235.19929 -235.19929 -3.5404595 -4.4810176 -4.4199319 -1.7204289 -235.19929 0 400100 -235.19933 -235.19933 -29.528457 -24.843039 -25.354591 -38.387741 -235.19933 0 400200 -235.1994 -235.1994 -6.8985905 -5.0870056 -5.2639887 -10.344777 -235.1994 0 400300 -235.19944 -235.19944 0.37737329 0.41374634 0.41265354 0.30572 -235.19944 0 400400 -235.19945 -235.19945 0.150099 0.25598564 0.01346079 0.18085057 -235.19945 0 400500 -235.19945 -235.19945 -0.016964348 -6.1251948e-05 -0.28246419 0.2316324 -235.19945 0 400600 -235.19945 -235.19945 0.060752641 0.048538956 0.025634207 0.10808476 -235.19945 0 400700 -235.19945 -235.19945 0.018165634 0.02965887 0.00805738 0.016780653 -235.19945 0 400800 -235.19945 -235.19945 -0.042831168 -0.04902578 -0.030704044 -0.048763679 -235.19945 0 400900 -235.19945 -235.19945 -0.004040014 0.0012702743 0.0091706522 -0.022560969 -235.19945 0 401000 -235.19945 -235.19945 -0.023389267 -0.012677865 -0.028702944 -0.028786992 -235.19945 0 401100 -235.19945 -235.19945 0.00075992233 0.0077751143 0.00018550399 -0.0056808513 -235.19945 0 401180 -235.19945 -235.19945 -0.00064152763 -0.0059435617 0.006112322 -0.0020933432 -235.19945 0 Loop time of 1.46329 on 1 procs for 1455 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193062076 -235.199450071 -235.199450071 Force two-norm initial, final = 1.23492 1.89213e-05 Force max component initial, final = 1.06424 1.3123e-05 Final line search alpha, max atom move = 1 1.3123e-05 Iterations, force evaluations = 1455 2908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72997 | 0.72997 | 0.72997 | 0.0 | 49.89 Neigh | 0.47342 | 0.47342 | 0.47342 | 0.0 | 32.35 Comm | 0.042599 | 0.042599 | 0.042599 | 0.0 | 2.91 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0015235 | 0.0015235 | 0.0015235 | 0.0 | 0.10 Other | | 0.2155 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 858 Dangerous builds = 754 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401180 -235.18686 -235.18686 332.82752 246.80724 228.0881 523.58724 -235.18686 0 401200 -235.19233 -235.19233 -24.389608 -29.679814 -30.159399 -13.32961 -235.19233 0 401300 -235.19263 -235.19263 -9.163063 -2.8024777 -2.823696 -21.863015 -235.19263 0 401400 -235.19281 -235.19281 9.6403265 4.9641879 4.9780096 18.978782 -235.19281 0 401500 -235.19293 -235.19293 -12.488967 -15.501935 -15.564789 -6.4001782 -235.19293 0 401600 -235.19301 -235.19301 -5.0057977 -1.572852 -1.564253 -11.880288 -235.19301 0 401700 -235.19307 -235.19307 5.7725186 2.967761 2.9604558 11.389339 -235.19307 0 401800 -235.19311 -235.19311 -8.1072297 -10.065972 -10.111717 -4.144 -235.19311 0 401900 -235.19321 -235.19321 -2.7820025 -1.5342269 -1.5354121 -5.2763684 -235.19321 0 402000 -235.19347 -235.19347 -1.3636547 0.24778259 0.26721425 -4.6059609 -235.19347 0 402100 -235.1935 -235.1935 2.3782969 0.5019268 4.886333 1.7466308 -235.1935 0 402200 -235.19351 -235.19351 -0.074131135 0.42463358 -0.38832104 -0.25870594 -235.19351 0 402300 -235.19351 -235.19351 0.38034549 0.38665497 0.40216719 0.35221431 -235.19351 0 402400 -235.19351 -235.19351 0.062196355 -0.070641636 0.14964864 0.10758207 -235.19351 0 402500 -235.19351 -235.19351 0.1202946 0.035305506 0.11481512 0.21076317 -235.19351 0 402600 -235.19351 -235.19351 -0.1642375 -0.23666039 -0.20000287 -0.056049228 -235.19351 0 402700 -235.19351 -235.19351 0.048596986 0.069693693 0.03635996 0.039737306 -235.19351 0 402800 -235.19351 -235.19351 0.021619313 0.012608185 0.021309527 0.030940227 -235.19351 0 402854 -235.19351 -235.19351 0.0023027272 0.00050788817 0.0017145015 0.0046857919 -235.19351 0 Loop time of 1.30109 on 1 procs for 1674 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.186855824 -235.193510592 -235.193510592 Force two-norm initial, final = 1.34667 1.8055e-05 Force max component initial, final = 1.12402 1.00581e-05 Final line search alpha, max atom move = 1 1.00581e-05 Iterations, force evaluations = 1674 3348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60061 | 0.60061 | 0.60061 | 0.0 | 46.16 Neigh | 0.50329 | 0.50329 | 0.50329 | 0.0 | 38.68 Comm | 0.078725 | 0.078725 | 0.078725 | 0.0 | 6.05 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.02 Modify | 0.001765 | 0.001765 | 0.001765 | 0.0 | 0.14 Other | | 0.1164 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1444 Dangerous builds = 1285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402854 -235.19372 -235.19372 251.93938 193.42349 204.33357 358.0611 -235.19372 0 402900 -235.1954 -235.1954 10.161834 6.1930913 6.1539431 18.138467 -235.1954 0 403000 -235.19549 -235.19549 -10.281036 -12.748932 -12.792493 -5.3016818 -235.19549 0 403100 -235.19554 -235.19554 -4.0438318 -1.3266533 -1.2807334 -9.5241088 -235.19554 0 403200 -235.19558 -235.19558 4.432512 2.4214555 2.3876291 8.4884514 -235.19558 0 403300 -235.19572 -235.19572 3.8134509 3.811163 3.8106964 3.8184934 -235.19572 0 403400 -235.19575 -235.19575 -0.73039337 -1.3109346 -1.3274022 0.44715667 -235.19575 0 403500 -235.19577 -235.19577 -0.1812379 -1.2011361 -0.40903028 1.0664527 -235.19577 0 403600 -235.19577 -235.19577 0.40938573 0.30438503 0.52578666 0.39798549 -235.19577 0 403700 -235.19577 -235.19577 -0.065315229 -0.0031385863 -0.042157793 -0.15064931 -235.19577 0 403800 -235.19577 -235.19577 -0.19328343 -0.12136432 -0.23288069 -0.22560528 -235.19577 0 403900 -235.19577 -235.19577 -0.0035196721 0.023662131 -0.043404686 0.0091835394 -235.19577 0 404000 -235.19577 -235.19577 -0.0043209609 0.0076996157 -0.011735302 -0.0089271967 -235.19577 0 404100 -235.19577 -235.19577 -0.00037804064 -0.0002143203 -0.0005688862 -0.00035091541 -235.19577 0 404200 -235.19577 -235.19577 -0.00026174265 0.00067571109 -0.00090226914 -0.0005586699 -235.19577 0 404208 -235.19577 -235.19577 -0.00013425081 -0.00033118139 -2.2592689e-05 -4.897835e-05 -235.19577 0 Loop time of 0.658935 on 1 procs for 1354 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 = -235.19372441 -235.19577138 -235.19577138 Force two-norm initial, final = 0.982649 9.36567e-07 Force max component initial, final = 0.769046 7.1156e-07 Final line search alpha, max atom move = 1 7.1156e-07 Iterations, force evaluations = 1354 2707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34276 | 0.34276 | 0.34276 | 0.0 | 52.02 Neigh | 0.19662 | 0.19662 | 0.19662 | 0.0 | 29.84 Comm | 0.040054 | 0.040054 | 0.040054 | 0.0 | 6.08 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.03 Modify | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 0.20 Other | | 0.07794 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 888 Dangerous builds = 767 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404208 -235.19706 -235.19706 226.14558 179.89544 187.3405 311.20081 -235.19706 0 404300 -235.19835 -235.19835 -2.4818394 -0.66229248 -0.66672616 -6.1164997 -235.19835 0 404400 -235.19836 -235.19836 3.1253523 1.781187 1.7835494 5.8113205 -235.19836 0 404500 -235.19838 -235.19838 -3.6035165 -4.5601056 -4.5499581 -1.7004858 -235.19838 0 404600 -235.19838 -235.19838 -1.1781595 0.17371348 0.16911697 -3.8773089 -235.19838 0 404700 -235.19839 -235.19839 2.4798501 1.4323137 1.4341283 4.5731081 -235.19839 0 404800 -235.1984 -235.1984 -2.0803496 -2.7829981 -2.7763257 -0.68172502 -235.1984 0 404900 -235.19843 -235.19843 -1.3328243 -2.8895665 -2.8796813 1.7707748 -235.19843 0 405000 -235.19848 -235.19848 0.72301092 0.81782044 -1.8159239 3.1671362 -235.19848 0 405100 -235.19848 -235.19848 -0.0081953111 0.015940219 -0.064008327 0.023482175 -235.19848 0 405200 -235.19848 -235.19848 -0.015510695 -0.019469908 -0.0079400401 -0.019122136 -235.19848 0 405300 -235.19848 -235.19848 0.0018551752 0.0034962148 0.00032250958 0.0017468012 -235.19848 0 405318 -235.19848 -235.19848 -0.0010790988 0.00058690422 -0.0033403213 -0.00048387942 -235.19848 0 Loop time of 0.675153 on 1 procs for 1110 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 = -235.197064067 -235.198478857 -235.198478857 Force two-norm initial, final = 0.874466 8.52685e-06 Force max component initial, final = 0.668621 7.17822e-06 Final line search alpha, max atom move = 1 7.17822e-06 Iterations, force evaluations = 1110 2219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2955 | 0.2955 | 0.2955 | 0.0 | 43.77 Neigh | 0.26633 | 0.26633 | 0.26633 | 0.0 | 39.45 Comm | 0.043134 | 0.043134 | 0.043134 | 0.0 | 6.39 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.17 Other | | 0.06885 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1162 Dangerous builds = 1020 Displacing atoms ... WARNING: Using '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) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405318 -235.19989 -235.19989 184.78354 151.40015 151.30007 251.65039 -235.19989 0 405400 -235.20064 -235.20064 -4.4739646 -1.4224783 -1.4616573 -10.537758 -235.20064 0 405500 -235.20067 -235.20067 4.513299 2.5281499 2.5518948 8.4598523 -235.20067 0 405600 -235.2007 -235.2007 -5.1976546 -6.4395646 -6.4152033 -2.7381961 -235.2007 0 405700 -235.20076 -235.20076 0.070915142 5.9775688 5.8950648 -11.659888 -235.20076 0 405800 -235.20079 -235.20079 -0.47024244 -0.52322212 -0.32255232 -0.56495287 -235.20079 0 405900 -235.2008 -235.2008 -0.094938838 0.0067575837 -0.022185196 -0.2693889 -235.2008 0 406000 -235.2008 -235.2008 -0.021589718 -0.0077607152 -0.012177883 -0.044830557 -235.2008 0 406100 -235.2008 -235.2008 -0.059304165 -0.050498496 -0.041967984 -0.085446016 -235.2008 0 406161 -235.2008 -235.2008 0.0093008064 0.012716777 0.010732269 0.004453373 -235.2008 0 Loop time of 0.474323 on 1 procs for 843 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199889269 -235.200796103 -235.200796103 Force two-norm initial, final = 0.712897 3.78505e-05 Force max component initial, final = 0.540833 2.73354e-05 Final line search alpha, max atom move = 1 2.73354e-05 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22926 | 0.22926 | 0.22926 | 0.0 | 48.34 Neigh | 0.16542 | 0.16542 | 0.16542 | 0.0 | 34.88 Comm | 0.028364 | 0.028364 | 0.028364 | 0.0 | 5.98 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.16 Other | | 0.05036 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 772 Dangerous builds = 723 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406161 -235.20191 -235.20191 121.12352 98.873375 99.96237 164.53482 -235.20191 0 406200 -235.20226 -235.20226 -1.1340386 -0.27757603 -0.30203735 -2.8225023 -235.20226 0 406300 -235.20228 -235.20228 1.0615719 1.4255307 0.84569938 0.91348558 -235.20228 0 406400 -235.20228 -235.20228 -0.14542354 -0.1353383 -0.1827105 -0.11822182 -235.20228 0 406500 -235.20228 -235.20228 -0.09709391 -0.052173003 -0.13165211 -0.10745662 -235.20228 0 406600 -235.20228 -235.20228 0.017042879 0.026998332 0.0230755 0.0010548047 -235.20228 0 406700 -235.20228 -235.20228 0.022860687 0.025410025 0.0063740072 0.03679803 -235.20228 0 406722 -235.20228 -235.20228 0.0068059121 0.014927366 -0.0003094985 0.0057998689 -235.20228 0 Loop time of 0.220502 on 1 procs for 561 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201909795 -235.202281695 -235.202281695 Force two-norm initial, final = 0.467069 4.54787e-05 Force max component initial, final = 0.353693 3.20927e-05 Final line search alpha, max atom move = 1 3.20927e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13198 | 0.13198 | 0.13198 | 0.0 | 59.86 Neigh | 0.02817 | 0.02817 | 0.02817 | 0.0 | 12.78 Comm | 0.01964 | 0.01964 | 0.01964 | 0.0 | 8.91 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.04 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.23 Other | | 0.04012 | | | 18.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 122 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406722 -235.20277 -235.20277 51.232134 41.007865 42.559873 70.128664 -235.20277 0 406800 -235.20283 -235.20283 0.10010686 -0.20727391 0.099118341 0.40847614 -235.20283 0 406900 -235.20284 -235.20284 0.11661555 0.11147104 0.1280934 0.11028221 -235.20284 0 407000 -235.20284 -235.20284 0.010461814 0.0061185871 0.032477377 -0.0072105233 -235.20284 0 407100 -235.20284 -235.20284 -0.00023509224 -0.00057387547 0.00012813483 -0.00025953608 -235.20284 0 407182 -235.20284 -235.20284 5.1831773e-08 -2.7053742e-06 -6.919503e-06 9.7803725e-06 -235.20284 0 Loop time of 0.303663 on 1 procs for 460 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202771238 -235.202836398 -235.202836398 Force two-norm initial, final = 0.19793 2.9192e-08 Force max component initial, final = 0.150775 2.1028e-08 Final line search alpha, max atom move = 1 2.1028e-08 Iterations, force evaluations = 460 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20836 | 0.20836 | 0.20836 | 0.0 | 68.62 Neigh | 0.0073938 | 0.0073938 | 0.0073938 | 0.0 | 2.43 Comm | 0.016139 | 0.016139 | 0.016139 | 0.0 | 5.31 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.15 Other | | 0.07126 | | | 23.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407182 -235.20275 -235.20275 -10.072859 -8.106473 -8.2139363 -13.898167 -235.20275 0 407200 -235.20275 -235.20275 -0.044919126 0.036879694 -0.20221316 0.030576088 -235.20275 0 407300 -235.20275 -235.20275 0.041186195 0.056937756 0.03755606 0.029064768 -235.20275 0 407400 -235.20275 -235.20275 0.071244936 0.094706432 0.058116353 0.060912023 -235.20275 0 407500 -235.20275 -235.20275 0.0045926071 0.00070922855 0.016224192 -0.0031555997 -235.20275 0 407600 -235.20275 -235.20275 -0.0036919912 -0.0023521154 -0.012738368 0.0040145098 -235.20275 0 407700 -235.20275 -235.20275 0.00038329967 0.00089757572 0.0012176868 -0.00096536347 -235.20275 0 407714 -235.20275 -235.20275 -0.0052901318 -0.0051170221 -0.0059025907 -0.0048507827 -235.20275 0 Loop time of 0.312212 on 1 procs for 532 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202746342 -235.202748987 -235.202748987 Force two-norm initial, final = 0.0390043 1.99559e-05 Force max component initial, final = 0.0298826 1.26911e-05 Final line search alpha, max atom move = 1 1.26911e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24727 | 0.24727 | 0.24727 | 0.0 | 79.20 Neigh | 0.02403 | 0.02403 | 0.02403 | 0.0 | 7.70 Comm | 0.0081198 | 0.0081198 | 0.0081198 | 0.0 | 2.60 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.15 Other | | 0.03221 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407714 -235.20176 -235.20176 -73.877015 -60.009098 -61.757839 -99.864108 -235.20176 0 407800 -235.20184 -235.20184 2.4525129 5.0312476 4.9774419 -2.6511508 -235.20184 0 407900 -235.20186 -235.20186 -4.327309 -4.1577098 -4.1564641 -4.6677533 -235.20186 0 408000 -235.20189 -235.20189 -1.6438772 -0.17542225 -0.20702856 -4.5491807 -235.20189 0 408100 -235.20189 -235.20189 0.066836159 0.082599016 0.044223369 0.073686092 -235.20189 0 408200 -235.20189 -235.20189 0.10274403 0.17445366 0.008486075 0.12529237 -235.20189 0 408300 -235.20189 -235.20189 0.025560205 0.041193858 0.048993862 -0.013507105 -235.20189 0 408400 -235.20189 -235.20189 0.018246382 0.029958386 0.021098297 0.0036824629 -235.20189 0 408500 -235.20189 -235.20189 0.00059571075 0.0031248975 -0.00067207223 -0.000665693 -235.20189 0 408581 -235.20189 -235.20189 -0.0021828873 -0.0019619302 -0.0017352633 -0.0028514684 -235.20189 0 Loop time of 0.44334 on 1 procs for 867 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201757551 -235.201889704 -235.201889704 Force two-norm initial, final = 0.284545 8.56091e-06 Force max component initial, final = 0.214716 6.1307e-06 Final line search alpha, max atom move = 1 6.1307e-06 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25398 | 0.25398 | 0.25398 | 0.0 | 57.29 Neigh | 0.10376 | 0.10376 | 0.10376 | 0.0 | 23.41 Comm | 0.025427 | 0.025427 | 0.025427 | 0.0 | 5.74 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.23 Other | | 0.05904 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 418 Dangerous builds = 386 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408581 -235.1996 -235.1996 -144.21239 -119.86941 -119.73973 -193.02804 -235.1996 0 408600 -235.19976 -235.19976 -13.373769 -4.8855903 -4.9593439 -30.276373 -235.19976 0 408700 -235.19997 -235.19997 10.389212 7.784163 7.7918608 15.591611 -235.19997 0 408800 -235.20003 -235.20003 -6.5117786 -8.3619449 -8.3354537 -2.8379373 -235.20003 0 408900 -235.20005 -235.20005 -2.1756612 -0.28549832 -0.30302852 -5.9384569 -235.20005 0 409000 -235.2001 -235.2001 -2.0337669 -1.4072664 -2.6673034 -2.0267308 -235.2001 0 409100 -235.20012 -235.20012 -0.014179414 0.19116294 -0.21771712 -0.015984055 -235.20012 0 409200 -235.20012 -235.20012 0.31685795 0.27717641 0.012917105 0.66048033 -235.20012 0 409300 -235.20012 -235.20012 -0.0011236022 -0.0019256759 -0.00030079801 -0.0011443329 -235.20012 0 409321 -235.20012 -235.20012 -0.04204478 -0.037656644 -0.044160515 -0.044317182 -235.20012 0 Loop time of 0.498052 on 1 procs for 740 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199600631 -235.200115684 -235.200115684 Force two-norm initial, final = 0.554201 0.000157216 Force max component initial, final = 0.414989 9.52701e-05 Final line search alpha, max atom move = 1 9.52701e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21794 | 0.21794 | 0.21794 | 0.0 | 43.76 Neigh | 0.19379 | 0.19379 | 0.19379 | 0.0 | 38.91 Comm | 0.032631 | 0.032631 | 0.032631 | 0.0 | 6.55 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.17 Other | | 0.05273 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 773 Dangerous builds = 736 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409321 -235.19653 -235.19653 -202.16941 -167.43112 -169.20173 -269.87539 -235.19653 0 409400 -235.19719 -235.19719 -13.502552 -6.0621313 -6.0727303 -28.372794 -235.19719 0 409500 -235.19737 -235.19737 10.687211 9.0129398 9.0040206 14.044673 -235.19737 0 409600 -235.19743 -235.19743 -8.5012958 -10.852364 -10.842134 -3.8093897 -235.19743 0 409700 -235.19746 -235.19746 -3.1579696 -1.2606995 -1.2612524 -6.9519569 -235.19746 0 409800 -235.19748 -235.19748 4.5789408 3.6058625 3.6027655 6.5281945 -235.19748 0 409900 -235.19749 -235.19749 -3.4909052 -4.4468722 -4.4427791 -1.5830643 -235.19749 0 410000 -235.1975 -235.1975 -1.0735795 0.25300141 0.25193754 -3.7256775 -235.1975 0 410100 -235.19757 -235.19757 -12.61089 -10.410744 -10.435229 -16.986697 -235.19757 0 410200 -235.19758 -235.19758 -0.15057102 0.29732218 -0.94744114 0.19840589 -235.19758 0 410300 -235.19758 -235.19758 -0.11933535 -0.11432509 -0.019691008 -0.22398994 -235.19758 0 410400 -235.19758 -235.19758 -0.62017242 -0.33994738 -0.72767637 -0.79289352 -235.19758 0 410500 -235.19758 -235.19758 -0.0089949417 0.0025154642 0.00044498198 -0.029945271 -235.19758 0 410600 -235.19758 -235.19758 -0.008332593 0.021330319 -0.028444749 -0.017883349 -235.19758 0 410700 -235.19758 -235.19758 -0.0024719138 -0.0081105778 -0.0027324296 0.0034272661 -235.19758 0 410800 -235.19758 -235.19758 -0.00021542264 -0.002134005 3.938726e-06 0.0014837984 -235.19758 0 410900 -235.19758 -235.19758 -0.00038982285 -0.00034675297 -0.0004747275 -0.00034798807 -235.19758 0 410904 -235.19758 -235.19758 -1.0057859e-05 -0.00013485532 2.5704261e-05 7.8977483e-05 -235.19758 0 Loop time of 1.15255 on 1 procs for 1583 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196532705 -235.197577398 -235.197577398 Force two-norm initial, final = 0.776282 4.67348e-07 Force max component initial, final = 0.580098 2.89809e-07 Final line search alpha, max atom move = 1 2.89809e-07 Iterations, force evaluations = 1583 3166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51912 | 0.51912 | 0.51912 | 0.0 | 45.04 Neigh | 0.4496 | 0.4496 | 0.4496 | 0.0 | 39.01 Comm | 0.061398 | 0.061398 | 0.061398 | 0.0 | 5.33 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.03 Modify | 0.0017715 | 0.0017715 | 0.0017715 | 0.0 | 0.15 Other | | 0.1203 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1424 Dangerous builds = 1350 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410904 -235.19347 -235.19347 -229.39576 -182.93573 -195.22977 -310.02178 -235.19347 0 411000 -235.19439 -235.19439 -14.58835 -11.606593 -11.536795 -20.621662 -235.19439 0 411100 -235.19464 -235.19464 -2.4249241 -8.3735657 -8.5413036 9.6400971 -235.19464 0 411200 -235.19472 -235.19472 2.7763336 5.8715663 5.9634427 -3.5060083 -235.19472 0 411300 -235.19476 -235.19476 -5.9478511 -5.2110952 -5.1945186 -7.4379394 -235.19476 0 411400 -235.19478 -235.19478 -1.9964022 -4.398331 -4.4690477 2.8781721 -235.19478 0 411500 -235.1948 -235.1948 2.4966259 3.7590461 3.7981542 -0.06732278 -235.1948 0 411600 -235.19481 -235.19481 -3.7557043 -3.1793758 -3.1656034 -4.9221336 -235.19481 0 411700 -235.19492 -235.19492 -0.1184994 0.030082293 0.033713121 -0.41929362 -235.19492 0 411800 -235.19493 -235.19493 0.28293165 0.4550255 0.2527711 0.14099833 -235.19493 0 411900 -235.19493 -235.19493 0.96864096 1.0882339 0.94454413 0.87314486 -235.19493 0 412000 -235.19493 -235.19493 -0.039763049 -0.023607487 -0.049606718 -0.046074942 -235.19493 0 412043 -235.19493 -235.19493 -0.0034646788 -0.0052655547 -0.0036511415 -0.0014773403 -235.19493 0 Loop time of 0.833206 on 1 procs for 1139 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.1934715 -235.194926781 -235.194926781 Force two-norm initial, final = 0.883133 1.47676e-05 Force max component initial, final = 0.666221 1.1312e-05 Final line search alpha, max atom move = 1 1.1312e-05 Iterations, force evaluations = 1139 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33351 | 0.33351 | 0.33351 | 0.0 | 40.03 Neigh | 0.36268 | 0.36268 | 0.36268 | 0.0 | 43.53 Comm | 0.054876 | 0.054876 | 0.054876 | 0.0 | 6.59 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.03 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.15 Other | | 0.08066 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1453 Dangerous builds = 1383 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412043 -235.1913 -235.1913 -248.238 -190.29203 -205.02038 -349.40161 -235.1913 0 412100 -235.19238 -235.19238 -39.553543 -51.445662 -51.527814 -15.687154 -235.19238 0 412200 -235.19364 -235.19364 12.693785 12.635746 12.68748 12.758129 -235.19364 0 412300 -235.1937 -235.1937 -13.02679 -11.756721 -11.860655 -15.462994 -235.1937 0 412400 -235.19373 -235.19373 -0.14169872 -0.38380127 0.11099259 -0.15228748 -235.19373 0 412500 -235.19373 -235.19373 0.1940005 0.17426261 0.19922282 0.20851606 -235.19373 0 412600 -235.19373 -235.19373 0.030455829 0.074767759 0.012530495 0.0040692322 -235.19373 0 412700 -235.19373 -235.19373 0.0052705197 0.0018036167 0.0060731774 0.007934765 -235.19373 0 412800 -235.19373 -235.19373 -0.00021896507 -0.00056013643 -0.00054167596 0.00044491717 -235.19373 0 412900 -235.19373 -235.19373 -0.00014601149 -5.4479346e-05 -5.3922288e-05 -0.00032963284 -235.19373 0 413000 -235.19373 -235.19373 2.2931244e-06 4.5644401e-06 4.5539999e-06 -2.2390666e-06 -235.19373 0 413008 -235.19373 -235.19373 4.9058444e-06 5.8812046e-06 5.8752295e-06 2.9610992e-06 -235.19373 0 Loop time of 0.527026 on 1 procs for 965 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191301913 -235.193727639 -235.193727639 Force two-norm initial, final = 0.965608 1.96327e-08 Force max component initial, final = 0.750617 1.263e-08 Final line search alpha, max atom move = 1 1.263e-08 Iterations, force evaluations = 965 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30313 | 0.30313 | 0.30313 | 0.0 | 57.52 Neigh | 0.11679 | 0.11679 | 0.11679 | 0.0 | 22.16 Comm | 0.042846 | 0.042846 | 0.042846 | 0.0 | 8.13 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.20 Other | | 0.06302 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 416 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413008 -235.19888 -235.19888 -298.48881 -216.38087 -213.94561 -465.13994 -235.19888 0 413100 -235.20478 -235.20478 10.33691 8.7310109 8.8872518 13.392467 -235.20478 0 413200 -235.20486 -235.20486 -10.325185 -13.247902 -13.07359 -4.6540618 -235.20486 0 413300 -235.20491 -235.20491 -5.3047686 -1.9147809 -2.1874039 -11.812121 -235.20491 0 413400 -235.20521 -235.20521 -5.6821013 -16.3941 -13.393039 12.740836 -235.20521 0 413500 -235.20531 -235.20531 2.2059354 1.0838957 1.3694907 4.1644197 -235.20531 0 413600 -235.20534 -235.20534 -34.857284 -34.944448 -34.791345 -34.836059 -235.20534 0 413700 -235.20536 -235.20536 0.094861103 0.1360668 0.16862713 -0.02011062 -235.20536 0 413800 -235.20536 -235.20536 0.024547097 0.02232356 0.025293857 0.026023875 -235.20536 0 413900 -235.20536 -235.20536 0.031939385 0.044972287 0.027179073 0.023666796 -235.20536 0 414000 -235.20536 -235.20536 0.013392644 -0.0097214848 0.03274123 0.017158187 -235.20536 0 414100 -235.20536 -235.20536 0.010038997 0.024529392 -0.013504197 0.019091795 -235.20536 0 414200 -235.20536 -235.20536 0.004818729 -0.027930054 0.0054732313 0.03691301 -235.20536 0 414300 -235.20536 -235.20536 0.00071230946 -0.0072466135 0.0013798674 0.0080036745 -235.20536 0 414400 -235.20536 -235.20536 -0.00062393179 0.0043927438 -0.00026953339 -0.0059950058 -235.20536 0 414500 -235.20536 -235.20536 -0.011499934 -0.015920956 0.0014106526 -0.019989498 -235.20536 0 414513 -235.20536 -235.20536 0.012997717 0.014362386 0.0055216556 0.01910911 -235.20536 0 Loop time of 0.827942 on 1 procs for 1505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198879186 -235.205358167 -235.205358167 Force two-norm initial, final = 1.20232 5.33071e-05 Force max component initial, final = 0.998887 4.10428e-05 Final line search alpha, max atom move = 1 4.10428e-05 Iterations, force evaluations = 1505 3010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43249 | 0.43249 | 0.43249 | 0.0 | 52.24 Neigh | 0.2419 | 0.2419 | 0.2419 | 0.0 | 29.22 Comm | 0.050196 | 0.050196 | 0.050196 | 0.0 | 6.06 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.03 Modify | 0.0016568 | 0.0016568 | 0.0016568 | 0.0 | 0.20 Other | | 0.1014 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 985 Dangerous builds = 918 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414513 -235.22704 -235.22704 -260.44512 -155.98209 -190.52422 -434.82904 -235.22704 0 414600 -235.23202 -235.23202 3.4447291 5.2067427 5.2981651 -0.17072044 -235.23202 0 414700 -235.23207 -235.23207 -6.5238524 -6.0177277 -6.0319229 -7.5219066 -235.23207 0 414800 -235.23209 -235.23209 -1.5364319 -3.2217712 -3.2980384 1.9105139 -235.23209 0 414900 -235.23209 -235.23209 2.5288058 3.3733768 3.4221967 0.79084391 -235.23209 0 415000 -235.2321 -235.2321 -2.9700437 -2.3728436 -2.3639706 -4.173317 -235.2321 0 415100 -235.23211 -235.23211 -1.4209574 -2.9191166 -2.9872364 1.6434806 -235.23211 0 415200 -235.23212 -235.23212 2.7900251 3.4669033 3.5100312 1.3931408 -235.23212 0 415300 -235.23226 -235.23226 -0.68539557 -0.83646171 -0.845182 -0.37454299 -235.23226 0 415400 -235.23228 -235.23228 -0.091001799 -0.83476745 -0.28555904 0.84732108 -235.23228 0 415500 -235.23228 -235.23228 -0.11330243 -0.3354185 0.14802333 -0.15251212 -235.23228 0 415600 -235.23228 -235.23228 0.03005103 0.042106611 0.031051285 0.016995194 -235.23228 0 415700 -235.23228 -235.23228 0.012716839 0.019908938 0.018191222 5.0358413e-05 -235.23228 0 415800 -235.23228 -235.23228 0.0046252435 0.0043407739 0.0061351522 0.0033998043 -235.23228 0 415900 -235.23228 -235.23228 0.0099684565 0.0027947893 0.0048592215 0.022251359 -235.23228 0 416000 -235.23228 -235.23228 0.0085975205 0.010766402 0.0045560412 0.010470119 -235.23228 0 416009 -235.23228 -235.23228 -0.001976893 -0.0014382055 -0.0015529491 -0.0029395244 -235.23228 0 Loop time of 0.894315 on 1 procs for 1496 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.227041576 -235.23228328 -235.23228328 Force two-norm initial, final = 1.0814 9.02054e-06 Force max component initial, final = 0.933312 6.31048e-06 Final line search alpha, max atom move = 1 6.31048e-06 Iterations, force evaluations = 1496 2992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42099 | 0.42099 | 0.42099 | 0.0 | 47.07 Neigh | 0.31493 | 0.31493 | 0.31493 | 0.0 | 35.21 Comm | 0.056962 | 0.056962 | 0.056962 | 0.0 | 6.37 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.03 Modify | 0.0016906 | 0.0016906 | 0.0016906 | 0.0 | 0.19 Other | | 0.09947 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 1292 Dangerous builds = 1155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416009 -235.26073 -235.26073 -206.31038 -107.52917 -158.7834 -352.61858 -235.26073 0 416100 -235.26258 -235.26258 -25.518015 -12.570878 -10.210449 -53.772718 -235.26258 0 416200 -235.2636 -235.2636 -4.6743373 -5.6129227 -5.8679104 -2.5421788 -235.2636 0 416300 -235.26361 -235.26361 -1.693179 -0.36931866 -0.085853814 -4.6243646 -235.26361 0 416400 -235.2637 -235.2637 -17.199065 -17.262588 -17.132341 -17.202265 -235.2637 0 416500 -235.26375 -235.26375 -2.3305634 -4.1214456 0.78068683 -3.6509313 -235.26375 0 416600 -235.26376 -235.26376 -1.6819417 -1.4404996 -1.5309936 -2.074332 -235.26376 0 416700 -235.26376 -235.26376 -0.011589501 0.03718761 -0.20640413 0.13444802 -235.26376 0 416800 -235.26376 -235.26376 -0.021659418 -0.01472643 -0.026063702 -0.024188124 -235.26376 0 416900 -235.26376 -235.26376 -0.0035725533 -0.005710194 -0.0027055429 -0.0023019231 -235.26376 0 416987 -235.26376 -235.26376 0.00015236922 -0.00019733435 0.00026038282 0.00039405919 -235.26376 0 Loop time of 0.543342 on 1 procs for 978 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 = -235.260729075 -235.263760024 -235.263760024 Force two-norm initial, final = 0.867974 1.3668e-06 Force max component initial, final = 0.756517 8.45584e-07 Final line search alpha, max atom move = 1 8.45584e-07 Iterations, force evaluations = 978 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.276 | 0.276 | 0.276 | 0.0 | 50.80 Neigh | 0.16668 | 0.16668 | 0.16668 | 0.0 | 30.68 Comm | 0.033652 | 0.033652 | 0.033652 | 0.0 | 6.19 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.22 Other | | 0.06565 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 714 Dangerous builds = 638 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416987 -235.28946 -235.28946 -194.76129 -99.390555 -156.75152 -328.14178 -235.28946 0 417000 -235.2902 -235.2902 -47.584121 -16.358881 -9.5926487 -116.80083 -235.2902 0 417100 -235.29145 -235.29145 22.459786 14.16048 10.579009 42.639868 -235.29145 0 417200 -235.29191 -235.29191 -21.942528 -26.119629 -28.508762 -11.199192 -235.29191 0 417300 -235.29211 -235.29211 -7.7477833 -3.6249608 -1.6358848 -17.982504 -235.29211 0 417400 -235.29224 -235.29224 7.5670465 4.6273726 3.2226459 14.851121 -235.29224 0 417500 -235.29231 -235.29231 -9.7721515 -11.638597 -12.74391 -4.9339479 -235.29231 0 417600 -235.29235 -235.29235 -3.9129338 -1.812308 -0.75580667 -9.1706869 -235.29235 0 417700 -235.2924 -235.2924 -4.6215212 -7.9783815 -9.7881997 3.9020176 -235.2924 0 417800 -235.29242 -235.29242 2.6018102 3.8269831 4.5165536 -0.53810624 -235.29242 0 417900 -235.29244 -235.29244 -5.135046 -4.593839 -4.3734722 -6.4378269 -235.29244 0 418000 -235.29246 -235.29246 -1.9455689 -3.6610802 -4.5976774 2.4220507 -235.29246 0 418100 -235.29248 -235.29248 2.3179314 3.2904882 3.8432484 -0.17994224 -235.29248 0 418200 -235.29249 -235.29249 -3.9629135 -3.4788842 -3.2725081 -5.1373484 -235.29249 0 418300 -235.2925 -235.2925 -1.7249663 -3.1609629 -3.9497545 1.9358185 -235.2925 0 418400 -235.29251 -235.29251 2.3986488 3.1276367 3.5517637 0.5165462 -235.29251 0 418500 -235.29252 -235.29252 -3.0649383 -2.607328 -2.4025605 -4.1849262 -235.29252 0 418600 -235.29253 -235.29253 -1.4150587 -2.6455208 -3.3226788 1.7230235 -235.29253 0 418700 -235.29254 -235.29254 2.6985913 3.2544502 3.5901022 1.2512214 -235.29254 0 418800 -235.29254 -235.29254 -2.7316522 -2.1979743 -1.9474912 -4.049491 -235.29254 0 418900 -235.29255 -235.29255 -1.3706762 -2.4168484 -2.9963698 1.3011897 -235.29255 0 419000 -235.29256 -235.29256 3.0874598 3.5183186 3.7921842 1.9518767 -235.29256 0 419100 -235.29266 -235.29266 -2.0801726 -3.3949054 -4.6614459 1.8158335 -235.29266 0 419200 -235.29268 -235.29268 -1.1607124 -0.70527193 -1.5080913 -1.2687739 -235.29268 0 419300 -235.29268 -235.29268 -0.47818248 -1.3474294 -0.12550917 0.038391122 -235.29268 0 419400 -235.29268 -235.29268 0.28090751 0.36069798 0.21676531 0.26525925 -235.29268 0 419500 -235.29268 -235.29268 0.0016973491 -0.00030940852 -0.0010857946 0.0064872502 -235.29268 0 419600 -235.29268 -235.29268 0.0055139724 9.5817385e-05 0.011550693 0.0048954068 -235.29268 0 419700 -235.29268 -235.29268 7.3865529e-05 -0.00010763951 -6.6318989e-05 0.00039555509 -235.29268 0 419800 -235.29268 -235.29268 -7.6405151e-08 -1.1966975e-05 9.8620113e-06 1.8757486e-06 -235.29268 0 419900 -235.29268 -235.29268 3.0987746e-07 -5.60306e-05 2.3768201e-05 3.3192031e-05 -235.29268 0 420000 -235.29268 -235.29268 3.9844003e-05 2.1881151e-05 5.1027244e-05 4.6623615e-05 -235.29268 0 420100 -235.29268 -235.29268 6.3602514e-06 -2.3499096e-07 1.9753073e-05 -4.3732754e-07 -235.29268 0 420156 -235.29268 -235.29268 2.9711944e-09 1.1327002e-07 -2.87732e-07 1.8337557e-07 -235.29268 0 Loop time of 2.10142 on 1 procs for 3169 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 = -235.289458161 -235.292680348 -235.292680348 Force two-norm initial, final = 0.814986 2.60249e-09 Force max component initial, final = 0.703766 6.16975e-10 Final line search alpha, max atom move = 0.5 3.08488e-10 Iterations, force evaluations = 3169 6337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90593 | 0.90593 | 0.90593 | 0.0 | 43.11 Neigh | 0.8354 | 0.8354 | 0.8354 | 0.0 | 39.75 Comm | 0.13861 | 0.13861 | 0.13861 | 0.0 | 6.60 Output | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.03 Modify | 0.0035255 | 0.0035255 | 0.0035255 | 0.0 | 0.17 Other | | 0.2173 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 3520 Dangerous builds = 3154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420156 -235.31862 -235.31862 -209.20848 -99.028346 -166.46355 -362.13355 -235.31862 0 420200 -235.32081 -235.32081 27.002241 37.191913 45.980088 -2.1652778 -235.32081 0 420300 -235.3223 -235.3223 -35.988665 -32.825036 -30.976747 -44.164212 -235.3223 0 420400 -235.3229 -235.3229 -12.111534 -20.049452 -27.81173 11.52658 -235.3229 0 420500 -235.32319 -235.32319 7.997841 10.853902 13.829691 -0.6900697 -235.32319 0 420600 -235.3234 -235.3234 -12.919201 -11.872231 -11.144549 -15.740822 -235.3234 0 420700 -235.32349 -235.32349 -5.6658743 -9.2179176 -12.897769 5.1180637 -235.32349 0 420800 -235.32356 -235.32356 4.3202466 5.7782934 7.3665881 -0.18414166 -235.32356 0 420900 -235.32362 -235.32362 -8.070805 -7.4233021 -6.9556785 -9.8334344 -235.32362 0 421000 -235.32366 -235.32366 -3.9101892 -6.3200082 -8.8571693 3.4466099 -235.32366 0 421100 -235.3237 -235.3237 3.1027063 4.1303251 5.2613559 -0.083562242 -235.3237 0 421200 -235.32372 -235.32372 -6.1781982 -5.6988201 -5.3529926 -7.4827818 -235.32372 0 421300 -235.32407 -235.32407 -1.4537467 -0.95644801 -0.77193206 -2.6328601 -235.32407 0 421400 -235.32408 -235.32408 0.058411002 0.23568979 0.010604638 -0.07106142 -235.32408 0 421500 -235.32408 -235.32408 0.21118643 0.28499807 -0.1873134 0.5358746 -235.32408 0 421600 -235.32408 -235.32408 -0.022804675 0.069404193 -0.065151257 -0.07266696 -235.32408 0 421700 -235.32408 -235.32408 -0.0037873869 -0.01280847 -0.0097191668 0.011165476 -235.32408 0 421800 -235.32408 -235.32408 -0.00098780725 -0.002309019 -0.002898945 0.0022445422 -235.32408 0 421900 -235.32408 -235.32408 -6.1465601e-05 0.00014567718 -9.745175e-05 -0.00023262223 -235.32408 0 421918 -235.32408 -235.32408 -2.6934001e-05 -2.811659e-05 -4.7522417e-05 -5.1629959e-06 -235.32408 0 Loop time of 1.16198 on 1 procs for 1762 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 = -235.318620929 -235.324084224 -235.324084224 Force two-norm initial, final = 0.889639 3.61894e-07 Force max component initial, final = 0.776368 1.01855e-07 Final line search alpha, max atom move = 1 1.01855e-07 Iterations, force evaluations = 1762 3524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50424 | 0.50424 | 0.50424 | 0.0 | 43.40 Neigh | 0.45739 | 0.45739 | 0.45739 | 0.0 | 39.36 Comm | 0.07668 | 0.07668 | 0.07668 | 0.0 | 6.60 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.03 Modify | 0.0020237 | 0.0020237 | 0.0020237 | 0.0 | 0.17 Other | | 0.1213 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1888 Dangerous builds = 1682 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421918 -235.35437 -235.35437 -191.0299 -88.942051 -130.20621 -353.94145 -235.35437 0 422000 -235.35962 -235.35962 -8.4169448 -4.8793703 -0.57798205 -19.793482 -235.35962 0 422100 -235.3598 -235.3598 9.1178031 5.8039155 1.901554 19.64794 -235.3598 0 422200 -235.35992 -235.35992 -13.503751 -15.352387 -18.182622 -6.9762448 -235.35992 0 422300 -235.36002 -235.36002 -5.2341755 -3.2421456 -0.83108848 -11.629292 -235.36002 0 422400 -235.36009 -235.36009 5.6527857 3.5633599 1.0869141 12.308083 -235.36009 0 422500 -235.36014 -235.36014 -9.0491328 -10.287963 -12.179003 -4.6804325 -235.36014 0 422600 -235.36018 -235.36018 -3.373508 -1.9302055 -0.16700901 -8.0233096 -235.36018 0 422700 -235.36054 -235.36054 -6.5159442 -5.5148516 -3.3922143 -10.640767 -235.36054 0 422800 -235.36062 -235.36062 0.93771576 1.6338594 1.1932882 -0.014000328 -235.36062 0 422900 -235.36064 -235.36064 0.11345865 0.61561744 -0.66905399 0.3938125 -235.36064 0 423000 -235.36064 -235.36064 -0.52648369 -1.3278847 -0.37920612 0.12763976 -235.36064 0 423100 -235.36064 -235.36064 -0.033966557 -0.0015399663 -0.023888599 -0.076471105 -235.36064 0 423200 -235.36064 -235.36064 0.003785209 0.01109621 0.010513621 -0.010254205 -235.36064 0 423210 -235.36064 -235.36064 0.00030691279 -1.9340103e-05 -0.0052270127 0.0061670912 -235.36064 0 Loop time of 0.842756 on 1 procs for 1292 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.354374884 -235.360639888 -235.360639888 Force two-norm initial, final = 0.841508 1.86303e-05 Force max component initial, final = 0.758422 1.32188e-05 Final line search alpha, max atom move = 1 1.32188e-05 Iterations, force evaluations = 1292 2583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36802 | 0.36802 | 0.36802 | 0.0 | 43.67 Neigh | 0.32861 | 0.32861 | 0.32861 | 0.0 | 38.99 Comm | 0.054707 | 0.054707 | 0.054707 | 0.0 | 6.49 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.03 Modify | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 0.17 Other | | 0.08973 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1333 Dangerous builds = 1164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423210 -235.39498 -235.39498 -138.96405 -86.723959 -38.613765 -291.55443 -235.39498 0 423300 -235.39796 -235.39796 -23.967084 -13.332258 -3.0482668 -55.520728 -235.39796 0 423400 -235.39891 -235.39891 17.685754 11.42496 4.7923273 36.839973 -235.39891 0 423500 -235.39924 -235.39924 -18.888728 -21.614365 -25.241725 -9.8100929 -235.39924 0 423600 -235.39939 -235.39939 -5.8134553 -3.3940222 -0.61222926 -13.434115 -235.39939 0 423700 -235.39947 -235.39947 6.0013566 3.8422928 1.337654 12.824123 -235.39947 0 423800 -235.39953 -235.39953 -8.8684175 -10.13037 -11.878814 -4.5960687 -235.39953 0 423900 -235.39956 -235.39956 -3.268785 -1.8927377 -0.25268634 -7.6609308 -235.39956 0 424000 -235.39982 -235.39982 1.9242067 2.3804577 3.3071829 0.084979644 -235.39982 0 424100 -235.39987 -235.39987 0.26786062 0.2567281 0.36489293 0.18196083 -235.39987 0 424200 -235.39987 -235.39987 -0.17210114 -0.14304378 0.048197774 -0.42145743 -235.39987 0 424300 -235.39987 -235.39987 -0.11669585 -0.23290104 -0.070150654 -0.047035846 -235.39987 0 424400 -235.39987 -235.39987 0.038971013 -0.035227328 0.079741165 0.072399203 -235.39987 0 424500 -235.39987 -235.39987 0.0073555369 -0.0028829012 0.012549733 0.012399779 -235.39987 0 424600 -235.39987 -235.39987 0.054888733 0.0056330392 0.10356022 0.055472941 -235.39987 0 424700 -235.39987 -235.39987 -0.011060113 -0.010594954 -0.011824847 -0.010760537 -235.39987 0 424800 -235.39987 -235.39987 -0.038194801 -0.049677268 -0.0067139498 -0.058193186 -235.39987 0 424900 -235.39987 -235.39987 -0.029406621 -0.051133705 -0.030351236 -0.0067349231 -235.39987 0 425000 -235.39987 -235.39987 -0.00032946056 -1.7287956e-05 -9.6055355e-05 -0.00087503837 -235.39987 0 425100 -235.39987 -235.39987 -0.0037216297 -0.0058460061 -0.0083109115 0.0029920284 -235.39987 0 425154 -235.39987 -235.39987 -0.00044958372 -4.0495502e-05 -0.00016079588 -0.0011474598 -235.39987 0 Loop time of 1.05733 on 1 procs for 1944 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 = -235.394976622 -235.399874675 -235.399874675 Force two-norm initial, final = 0.670595 4.20925e-06 Force max component initial, final = 0.624425 2.45861e-06 Final line search alpha, max atom move = 1 2.45861e-06 Iterations, force evaluations = 1944 3888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52922 | 0.52922 | 0.52922 | 0.0 | 50.05 Neigh | 0.33225 | 0.33225 | 0.33225 | 0.0 | 31.42 Comm | 0.065978 | 0.065978 | 0.065978 | 0.0 | 6.24 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.03 Modify | 0.00211 | 0.00211 | 0.00211 | 0.0 | 0.20 Other | | 0.1275 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1370 Dangerous builds = 1217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425154 -235.42928 -235.42928 -46.245358 -30.40524 38.791336 -147.12217 -235.42928 0 425200 -235.43057 -235.43057 -11.824905 -13.768877 -15.418121 -6.2877164 -235.43057 0 425300 -235.4306 -235.4306 -2.0721555 -0.94195277 -0.053035516 -5.2214781 -235.4306 0 425400 -235.43061 -235.43061 2.7840526 2.0428444 1.472021 4.8372925 -235.43061 0 425500 -235.43062 -235.43062 -2.4679099 -2.9734215 -3.4148458 -1.0154623 -235.43062 0 425600 -235.43063 -235.43063 -0.69992963 0.12741381 0.79568703 -3.0228897 -235.43063 0 425700 -235.43067 -235.43067 -2.1635888 -1.5411734 -1.0098589 -3.9397341 -235.43067 0 425800 -235.43068 -235.43068 0.049833951 0.099687796 0.045846105 0.0039679525 -235.43068 0 425900 -235.43068 -235.43068 0.083448932 0.098770976 0.086908475 0.064667343 -235.43068 0 426000 -235.43068 -235.43068 0.0041129095 0.010422028 -0.0023737952 0.0042904954 -235.43068 0 426100 -235.43068 -235.43068 -0.0027613146 -0.013029491 0.013474494 -0.0087289466 -235.43068 0 426200 -235.43068 -235.43068 0.0010426238 -0.0014622631 -0.0016862037 0.0062763382 -235.43068 0 426300 -235.43068 -235.43068 -0.001931621 -0.0016657131 -0.0025680437 -0.0015611061 -235.43068 0 426400 -235.43068 -235.43068 3.9399298e-05 6.0204968e-05 -5.1607476e-06 6.3153675e-05 -235.43068 0 426500 -235.43068 -235.43068 -4.6428635e-07 1.9649526e-06 5.6331681e-06 -8.9909797e-06 -235.43068 0 426566 -235.43068 -235.43068 4.8276042e-08 2.8490976e-08 1.1524676e-08 1.0481247e-07 -235.43068 0 Loop time of 0.736058 on 1 procs for 1412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.42927875 -235.430677601 -235.430677601 Force two-norm initial, final = 0.342247 5.11271e-10 Force max component initial, final = 0.314995 2.24498e-10 Final line search alpha, max atom move = 0.5 1.12249e-10 Iterations, force evaluations = 1412 2823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39557 | 0.39557 | 0.39557 | 0.0 | 53.74 Neigh | 0.2001 | 0.2001 | 0.2001 | 0.0 | 27.19 Comm | 0.044394 | 0.044394 | 0.044394 | 0.0 | 6.03 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.03 Modify | 0.001555 | 0.001555 | 0.001555 | 0.0 | 0.21 Other | | 0.09419 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 840 Dangerous builds = 747 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426566 -235.44526 -235.44526 32.201197 5.1988093 82.729837 8.6749451 -235.44526 0 426600 -235.44531 -235.44531 -0.21068675 -0.253602 -0.20094201 -0.17751625 -235.44531 0 426700 -235.44531 -235.44531 -0.020395697 -0.015370921 -0.029521741 -0.016294429 -235.44531 0 426800 -235.44531 -235.44531 0.016924852 0.057093209 -0.017575447 0.011256796 -235.44531 0 426900 -235.44531 -235.44531 0.0062601597 -0.0046193104 0.016840781 0.0065590084 -235.44531 0 426952 -235.44531 -235.44531 -0.0082640573 -0.013576122 -0.010487555 -0.00072849514 -235.44531 0 Loop time of 0.133982 on 1 procs for 386 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.445257243 -235.445313552 -235.445313552 Force two-norm initial, final = 0.178806 3.72506e-05 Force max component initial, final = 0.177117 2.90735e-05 Final line search alpha, max atom move = 1 2.90735e-05 Iterations, force evaluations = 386 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10133 | 0.10133 | 0.10133 | 0.0 | 75.63 Neigh | 0.0019596 | 0.0019596 | 0.0019596 | 0.0 | 1.46 Comm | 0.0067477 | 0.0067477 | 0.0067477 | 0.0 | 5.04 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.04 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.34 Other | | 0.02344 | | | 17.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 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 : 426952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426952 -235.44483 -235.44483 90.6811 30.940518 99.456464 141.64632 -235.44483 0 427000 -235.44547 -235.44547 -5.2389784 -2.0209059 -1.9001344 -11.795895 -235.44547 0 427100 -235.44551 -235.44551 4.4806827 2.6595373 2.6188232 8.1636875 -235.44551 0 427200 -235.44554 -235.44554 -5.2919102 -6.4169495 -6.4470996 -3.0116815 -235.44554 0 427300 -235.44555 -235.44555 -1.9761662 -0.40782781 -0.37528464 -5.1453861 -235.44555 0 427400 -235.44562 -235.44562 1.056918 0.17350591 1.3668343 1.6304137 -235.44562 0 427500 -235.44564 -235.44564 -0.010291945 -0.028606818 0.019144678 -0.021413695 -235.44564 0 427600 -235.44564 -235.44564 0.06274027 0.074586935 -0.0049017857 0.11853566 -235.44564 0 427700 -235.44564 -235.44564 0.0022762829 -0.0094284591 0.0069440871 0.0093132208 -235.44564 0 427800 -235.44564 -235.44564 -0.039851655 -0.037948232 -0.052284358 -0.029322374 -235.44564 0 427890 -235.44564 -235.44564 -0.003855948 -0.0044760456 0.003878291 -0.01097009 -235.44564 0 Loop time of 0.54138 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 = -235.444828902 -235.445636801 -235.445636801 Force two-norm initial, final = 0.380675 2.6861e-05 Force max component initial, final = 0.303275 2.34864e-05 Final line search alpha, max atom move = 1 2.34864e-05 Iterations, force evaluations = 938 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2665 | 0.2665 | 0.2665 | 0.0 | 49.23 Neigh | 0.17548 | 0.17548 | 0.17548 | 0.0 | 32.41 Comm | 0.033741 | 0.033741 | 0.033741 | 0.0 | 6.23 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.04 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.20 Other | | 0.06437 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 734 Dangerous builds = 681 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427890 -235.43771 -235.43771 129.70969 55.709007 102.04314 231.37691 -235.43771 0 427900 -235.43966 -235.43966 -2.589244 -6.2304923 -3.9347823 2.3975426 -235.43966 0 428000 -235.43993 -235.43993 2.3646642 4.3089776 4.136368 -1.3513531 -235.43993 0 428100 -235.43996 -235.43996 -4.6477832 -3.9921398 -4.0436861 -5.9075238 -235.43996 0 428200 -235.43997 -235.43997 -1.7724849 -3.7558196 -3.5673867 2.0057515 -235.43997 0 428300 -235.44004 -235.44004 1.2355239 1.9257444 1.8551163 -0.074289025 -235.44004 0 428400 -235.4401 -235.4401 -8.5278295 -8.4906589 -8.3210563 -8.7717733 -235.4401 0 428500 -235.44011 -235.44011 -0.13033427 0.058472254 -0.34592819 -0.10354688 -235.44011 0 428600 -235.44011 -235.44011 0.064770529 0.065421117 0.11470764 0.01418283 -235.44011 0 428680 -235.44011 -235.44011 0.0087374939 0.016321759 0.013663884 -0.0037731615 -235.44011 0 Loop time of 0.520988 on 1 procs for 790 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.437708362 -235.440107702 -235.440107702 Force two-norm initial, final = 0.563853 6.2144e-05 Force max component initial, final = 0.495485 3.49692e-05 Final line search alpha, max atom move = 1 3.49692e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23307 | 0.23307 | 0.23307 | 0.0 | 44.74 Neigh | 0.19669 | 0.19669 | 0.19669 | 0.0 | 37.75 Comm | 0.033627 | 0.033627 | 0.033627 | 0.0 | 6.45 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.19 Other | | 0.05648 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 800 Dangerous builds = 713 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428680 -235.42256 -235.42256 14.412514 -0.62696862 -22.769599 66.634109 -235.42256 0 428700 -235.42283 -235.42283 0.60580042 -1.0022587 12.104628 -9.2849681 -235.42283 0 428800 -235.42286 -235.42286 -0.30517942 -0.099111115 -0.63590867 -0.18051849 -235.42286 0 428900 -235.42286 -235.42286 -0.096007174 -0.18117895 -0.053249362 -0.053593203 -235.42286 0 429000 -235.42286 -235.42286 -0.044344767 -0.0012852245 -0.12218978 -0.0095592918 -235.42286 0 429100 -235.42286 -235.42286 -0.00095825105 -0.0034861335 -0.0020025236 0.0026139039 -235.42286 0 429200 -235.42286 -235.42286 -6.0104456e-06 -4.4446462e-05 2.0271089e-05 6.1440361e-06 -235.42286 0 429300 -235.42286 -235.42286 6.9538592e-06 -1.4089476e-05 2.1262149e-05 1.3688905e-05 -235.42286 0 429394 -235.42286 -235.42286 6.4051222e-08 2.1398138e-06 -2.101801e-06 1.5414086e-07 -235.42286 0 Loop time of 0.275211 on 1 procs for 714 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 = -235.422558758 -235.42285735 -235.42285735 Force two-norm initial, final = 0.155702 6.45158e-09 Force max component initial, final = 0.14273 4.58356e-09 Final line search alpha, max atom move = 1 4.58356e-09 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19482 | 0.19482 | 0.19482 | 0.0 | 70.79 Neigh | 0.020026 | 0.020026 | 0.020026 | 0.0 | 7.28 Comm | 0.014215 | 0.014215 | 0.014215 | 0.0 | 5.17 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.04 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.29 Other | | 0.04524 | | | 16.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 84 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429394 -235.41182 -235.41182 130.5645 51.85933 110.91561 228.91855 -235.41182 0 429400 -235.41319 -235.41319 -43.861409 -54.793282 -81.030215 4.2392697 -235.41319 0 429500 -235.41336 -235.41336 5.8604735 3.1650488 3.4787746 10.937597 -235.41336 0 429600 -235.4134 -235.4134 -7.1718001 -9.0205256 -8.7504646 -3.74441 -235.4134 0 429700 -235.41342 -235.41342 -3.1546906 -0.93194231 -1.1867129 -7.3454166 -235.41342 0 429800 -235.41353 -235.41353 -7.2588705 -10.404749 -9.9821021 -1.3897609 -235.41353 0 429900 -235.41357 -235.41357 -1.1038704 -0.79656509 -1.4378546 -1.0771913 -235.41357 0 430000 -235.41357 -235.41357 -3.7665065 -4.6984135 -2.4286581 -4.1724477 -235.41357 0 430100 -235.41357 -235.41357 0.061607385 0.10665672 0.12201998 -0.043854545 -235.41357 0 430200 -235.41357 -235.41357 0.02767148 0.052164083 0.023334676 0.0075156816 -235.41357 0 430300 -235.41357 -235.41357 0.023931264 0.0070689692 0.050274973 0.01444985 -235.41357 0 430400 -235.41357 -235.41357 0.014628758 0.029333394 0.009468552 0.0050843262 -235.41357 0 430500 -235.41357 -235.41357 0.014823482 0.025079651 0.0074506967 0.011940099 -235.41357 0 430600 -235.41357 -235.41357 0.00073805866 0.0021637515 0.0021544271 -0.0021040026 -235.41357 0 430700 -235.41357 -235.41357 0.00038972137 0.00031514767 0.00038306889 0.00047094753 -235.41357 0 430748 -235.41357 -235.41357 0.00045721244 0.00061343806 -0.00010443117 0.00086263042 -235.41357 0 Loop time of 0.670725 on 1 procs for 1354 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 = -235.41182457 -235.413572672 -235.413572672 Force two-norm initial, final = 0.563893 2.30144e-06 Force max component initial, final = 0.490347 1.84755e-06 Final line search alpha, max atom move = 1 1.84755e-06 Iterations, force evaluations = 1354 2708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38312 | 0.38312 | 0.38312 | 0.0 | 57.12 Neigh | 0.15616 | 0.15616 | 0.15616 | 0.0 | 23.28 Comm | 0.03924 | 0.03924 | 0.03924 | 0.0 | 5.85 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.04 Modify | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.24 Other | | 0.09034 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 649 Dangerous builds = 572 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430748 -235.39606 -235.39606 79.558603 -2.5249436 88.099217 153.10154 -235.39606 0 430800 -235.39665 -235.39665 4.2368238 7.6497135 6.8671946 -1.8064368 -235.39665 0 430900 -235.3967 -235.3967 -6.6433774 -5.9251059 -6.0529112 -7.952115 -235.3967 0 431000 -235.39673 -235.39673 -1.9682915 -4.4758217 -3.7889221 2.3598692 -235.39673 0 431100 -235.39674 -235.39674 4.210682 4.2221633 4.1844291 4.2254536 -235.39674 0 431200 -235.3968 -235.3968 -3.0361037 -2.336962 -5.5890275 -1.1823216 -235.3968 0 431300 -235.3968 -235.3968 -0.095953959 -1.2044304 0.19717103 0.71939748 -235.3968 0 431400 -235.3968 -235.3968 0.26244466 0.32370124 0.086729617 0.37690313 -235.3968 0 431500 -235.3968 -235.3968 0.062816384 0.027691714 0.076407039 0.084350399 -235.3968 0 431570 -235.3968 -235.3968 0.0032764191 0.00087628046 0.0078711301 0.0010818467 -235.3968 0 Loop time of 0.476448 on 1 procs for 822 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.396061319 -235.396804714 -235.396804714 Force two-norm initial, final = 0.38341 2.2432e-05 Force max component initial, final = 0.328022 1.68614e-05 Final line search alpha, max atom move = 1 1.68614e-05 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23386 | 0.23386 | 0.23386 | 0.0 | 49.08 Neigh | 0.15636 | 0.15636 | 0.15636 | 0.0 | 32.82 Comm | 0.02968 | 0.02968 | 0.02968 | 0.0 | 6.23 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.20 Other | | 0.05543 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 658 Dangerous builds = 567 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431570 -235.37058 -235.37058 46.778804 -39.783035 65.733258 114.38619 -235.37058 0 431600 -235.37086 -235.37086 -19.829738 -26.659699 -23.723918 -9.1055978 -235.37086 0 431700 -235.37097 -235.37097 -3.6712523 -0.50139473 -1.7532838 -8.7590786 -235.37097 0 431800 -235.371 -235.371 3.2589002 1.5141666 2.1901793 6.0723548 -235.371 0 431900 -235.37101 -235.37101 -3.0784488 -4.0983285 -3.6492117 -1.487806 -235.37101 0 432000 -235.37105 -235.37105 -0.22484042 -1.3498359 -0.2562371 0.93155173 -235.37105 0 432100 -235.37105 -235.37105 0.034990082 0.072917059 0.050297931 -0.018244745 -235.37105 0 432200 -235.37105 -235.37105 -0.036644536 -0.16942934 0.28865163 -0.2291559 -235.37105 0 432300 -235.37105 -235.37105 0.0066946929 0.0061999328 0.0046976884 0.0091864575 -235.37105 0 432344 -235.37105 -235.37105 0.0042686337 3.587385e-05 0.018590252 -0.0058202246 -235.37105 0 Loop time of 0.457292 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.370576674 -235.371048526 -235.371048526 Force two-norm initial, final = 0.299209 4.2197e-05 Force max component initial, final = 0.245108 3.98262e-05 Final line search alpha, max atom move = 1 3.98262e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21541 | 0.21541 | 0.21541 | 0.0 | 47.11 Neigh | 0.15994 | 0.15994 | 0.15994 | 0.0 | 34.98 Comm | 0.029152 | 0.029152 | 0.029152 | 0.0 | 6.37 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.18 Other | | 0.05182 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 631 Dangerous builds = 552 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432344 -235.33837 -235.33837 29.197184 -50.548221 27.534102 110.60567 -235.33837 0 432400 -235.33888 -235.33888 -1.9025193 0.60019715 -0.84094294 -5.4668122 -235.33888 0 432500 -235.33889 -235.33889 2.771563 1.3457113 2.0337255 4.9352522 -235.33889 0 432600 -235.3389 -235.3389 -2.1215989 -3.0456492 -2.5624373 -0.75671023 -235.3389 0 432700 -235.33892 -235.33892 0.58481076 0.15867634 0.71965922 0.87609672 -235.33892 0 432800 -235.33893 -235.33893 -0.3436907 -0.46131343 0.075503114 -0.64526179 -235.33893 0 432900 -235.33893 -235.33893 -0.066230441 0.0031609734 -0.055125062 -0.14672723 -235.33893 0 433000 -235.33893 -235.33893 -0.0069265755 -0.014697532 -0.004390404 -0.0016917901 -235.33893 0 433100 -235.33893 -235.33893 -0.0016635063 -0.00081295479 -0.0019423499 -0.0022352143 -235.33893 0 433200 -235.33893 -235.33893 -6.2225353e-07 -5.8194828e-07 -3.7014222e-06 2.4166099e-06 -235.33893 0 433300 -235.33893 -235.33893 5.4806285e-09 1.6221317e-08 4.0572727e-08 -4.0352159e-08 -235.33893 0 433316 -235.33893 -235.33893 -3.0566627e-08 -3.3442894e-08 -1.5378212e-08 -4.2878775e-08 -235.33893 0 Loop time of 0.514118 on 1 procs for 972 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.338372539 -235.338930777 -235.338930777 Force two-norm initial, final = 0.272801 1.2505e-10 Force max component initial, final = 0.237026 9.18647e-11 Final line search alpha, max atom move = 1 9.18647e-11 Iterations, force evaluations = 972 1941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2754 | 0.2754 | 0.2754 | 0.0 | 53.57 Neigh | 0.13918 | 0.13918 | 0.13918 | 0.0 | 27.07 Comm | 0.031516 | 0.031516 | 0.031516 | 0.0 | 6.13 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.21 Other | | 0.06679 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5855 Ave neighs/atom = 50.4741 Neighbor list builds = 544 Dangerous builds = 467 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433316 -235.30742 -235.30742 67.12758 11.298657 19.656216 170.42787 -235.30742 0 433400 -235.30882 -235.30882 -2.0798812 -0.60479825 -1.533859 -4.1009862 -235.30882 0 433500 -235.30887 -235.30887 -0.38777974 -0.57771597 -0.37962329 -0.20599996 -235.30887 0 433600 -235.30887 -235.30887 -0.14108557 -0.7377142 -0.12498294 0.43944044 -235.30887 0 433700 -235.30887 -235.30887 -0.12927715 -0.13716042 -0.021154375 -0.22951666 -235.30887 0 433800 -235.30887 -235.30887 0.0014526466 0.0028613005 0.0035002882 -0.002003649 -235.30887 0 433900 -235.30887 -235.30887 2.4829028e-06 3.2741826e-06 3.8255287e-06 3.4899693e-07 -235.30887 0 433945 -235.30887 -235.30887 -8.6259286e-08 5.0134577e-07 -2.5944485e-07 -5.0067878e-07 -235.30887 0 Loop time of 0.268614 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 = linesearch alpha is zero Energy initial, next-to-last, final = -235.307423824 -235.308868475 -235.308868475 Force two-norm initial, final = 0.378407 3.34184e-09 Force max component initial, final = 0.36524 1.07451e-09 Final line search alpha, max atom move = 0.5 5.37256e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16969 | 0.16969 | 0.16969 | 0.0 | 63.17 Neigh | 0.042768 | 0.042768 | 0.042768 | 0.0 | 15.92 Comm | 0.014826 | 0.014826 | 0.014826 | 0.0 | 5.52 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.05 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.26 Other | | 0.04049 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5855 Ave neighs/atom = 50.4741 Neighbor list builds = 176 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433945 -235.2894 -235.2894 110.32308 95.65965 14.324149 220.98545 -235.2894 0 434000 -235.29113 -235.29113 22.190102 4.8777174 12.509611 49.182979 -235.29113 0 434100 -235.29163 -235.29163 -20.635853 -26.970138 -24.447389 -10.490033 -235.29163 0 434200 -235.29179 -235.29179 -5.0711358 -0.49184049 -2.4284126 -12.293154 -235.29179 0 434300 -235.29186 -235.29186 2.7231327 -10.849676 -5.4299977 24.449072 -235.29186 0 434400 -235.2919 -235.2919 -6.7904028 -8.8516673 -8.0617884 -3.4577529 -235.2919 0 434500 -235.29192 -235.29192 -2.5199261 -0.25496925 -1.162451 -6.1423581 -235.29192 0 434600 -235.29194 -235.29194 3.1026362 1.3659656 2.0517936 5.8901494 -235.29194 0 434700 -235.29203 -235.29203 -18.946339 -18.061859 -18.448731 -20.328427 -235.29203 0 434800 -235.29207 -235.29207 -0.22648375 -0.27235059 -0.35415166 -0.052948995 -235.29207 0 434900 -235.29207 -235.29207 0.34326566 0.43142476 0.10196421 0.496408 -235.29207 0 435000 -235.29207 -235.29207 0.0077617982 0.063291861 0.01821574 -0.058222206 -235.29207 0 435100 -235.29207 -235.29207 0.24394415 0.23712397 0.31152451 0.18318396 -235.29207 0 435200 -235.29207 -235.29207 0.013226075 0.010665473 0.022310407 0.0067023454 -235.29207 0 435300 -235.29207 -235.29207 0.0050054987 -0.0010651946 0.014871463 0.0012102273 -235.29207 0 435400 -235.29207 -235.29207 0.00291962 -0.0039834305 0.015376787 -0.0026344961 -235.29207 0 435500 -235.29207 -235.29207 0.002296729 -0.00016373032 0.0034835075 0.0035704097 -235.29207 0 435600 -235.29207 -235.29207 0.0028483863 0.002943715 0.0029953361 0.0026061076 -235.29207 0 435700 -235.29207 -235.29207 0.0067602314 0.0068324464 0.0062645292 0.0071837186 -235.29207 0 435800 -235.29207 -235.29207 0.00015068233 0.00014098844 0.00014745634 0.0001636022 -235.29207 0 435885 -235.29207 -235.29207 -1.4109952e-07 -2.5610086e-06 1.2282193e-06 9.0949082e-07 -235.29207 0 Loop time of 1.06795 on 1 procs for 1940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.289401343 -235.292071327 -235.292071327 Force two-norm initial, final = 0.52885 8.68856e-09 Force max component initial, final = 0.473653 5.48747e-09 Final line search alpha, max atom move = 1 5.48747e-09 Iterations, force evaluations = 1940 3879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55182 | 0.55182 | 0.55182 | 0.0 | 51.67 Neigh | 0.31555 | 0.31555 | 0.31555 | 0.0 | 29.55 Comm | 0.065688 | 0.065688 | 0.065688 | 0.0 | 6.15 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.03 Modify | 0.0023046 | 0.0023046 | 0.0023046 | 0.0 | 0.22 Other | | 0.1323 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 1282 Dangerous builds = 1135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435885 -235.28857 -235.28857 55.74114 53.356977 4.5487196 109.31772 -235.28857 0 435900 -235.2889 -235.2889 -34.843138 -31.3081 -31.453505 -41.767808 -235.2889 0 436000 -235.28905 -235.28905 -4.6208756 -9.8804379 -8.6879204 4.7057314 -235.28905 0 436100 -235.28908 -235.28908 2.335969 4.0534126 3.6503701 -0.69587575 -235.28908 0 436200 -235.28909 -235.28909 -3.2598565 -2.6453075 -2.7871099 -4.3471523 -235.28909 0 436300 -235.28913 -235.28913 -0.78087869 -0.71111845 -1.2974569 -0.33406069 -235.28913 0 436400 -235.28913 -235.28913 -0.1946467 -0.027232776 -0.70588227 0.14917495 -235.28913 0 436500 -235.28913 -235.28913 -0.17905995 -0.061922552 -0.23372347 -0.24153383 -235.28913 0 436600 -235.28913 -235.28913 0.013847046 -0.11347055 0.17288251 -0.017870827 -235.28913 0 436700 -235.28913 -235.28913 -0.029425765 -0.044645333 -0.026753066 -0.016878897 -235.28913 0 436800 -235.28913 -235.28913 -0.028863186 -0.025200424 0.0022303573 -0.063619491 -235.28913 0 436898 -235.28913 -235.28913 -0.0032149061 -0.0022566307 -0.0061973402 -0.0011907473 -235.28913 0 Loop time of 0.54415 on 1 procs for 1013 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.288571347 -235.289134771 -235.289134771 Force two-norm initial, final = 0.266721 2.04085e-05 Force max component initial, final = 0.234365 1.32915e-05 Final line search alpha, max atom move = 1 1.32915e-05 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2884 | 0.2884 | 0.2884 | 0.0 | 53.00 Neigh | 0.15229 | 0.15229 | 0.15229 | 0.0 | 27.99 Comm | 0.033238 | 0.033238 | 0.033238 | 0.0 | 6.11 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.21 Other | | 0.06891 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 626 Dangerous builds = 556 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436898 -235.2888 -235.2888 1.991176 -2.0630803 0.26213006 7.7744782 -235.2888 0 436900 -235.2888 -235.2888 -2.8295271 -2.6094491 -2.5432617 -3.3358706 -235.2888 0 437000 -235.2888 -235.2888 -0.026186947 -0.072066081 0.0074679528 -0.013962713 -235.2888 0 437100 -235.2888 -235.2888 -0.01503629 -0.0050001301 -0.014757356 -0.025351384 -235.2888 0 437147 -235.2888 -235.2888 -0.00073503196 0.0013419476 1.2951597e-05 -0.0035599951 -235.2888 0 Loop time of 0.100347 on 1 procs for 249 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.28879715 -235.288800293 -235.288800293 Force two-norm initial, final = 0.0177373 1.00374e-05 Force max component initial, final = 0.0166692 7.63282e-06 Final line search alpha, max atom move = 1 7.63282e-06 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07229 | 0.07229 | 0.07229 | 0.0 | 72.04 Neigh | 0.0055878 | 0.0055878 | 0.0055878 | 0.0 | 5.57 Comm | 0.0050485 | 0.0050485 | 0.0050485 | 0.0 | 5.03 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.05 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.28 Other | | 0.0171 | | | 17.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 22 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437147 -235.28953 -235.28953 -5.2104805 3.4470962 -0.50680253 -18.571735 -235.28953 0 437200 -235.28955 -235.28955 -0.59809039 -0.7416612 -0.71777051 -0.33483947 -235.28955 0 437300 -235.28955 -235.28955 0.04324068 0.043531151 0.033052495 0.053138396 -235.28955 0 437400 -235.28955 -235.28955 -0.0016550111 -0.0050064532 -0.0052346428 0.0052760629 -235.28955 0 437500 -235.28955 -235.28955 0.00061306951 0.00062485266 0.0044599204 -0.0032455645 -235.28955 0 437587 -235.28955 -235.28955 -2.7638777e-06 -3.8808251e-06 -5.0293742e-06 6.185663e-07 -235.28955 0 Loop time of 0.176784 on 1 procs for 440 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 = -235.289534095 -235.289552657 -235.289552657 Force two-norm initial, final = 0.0416823 1.89699e-08 Force max component initial, final = 0.0398197 1.07832e-08 Final line search alpha, max atom move = 1 1.07832e-08 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12317 | 0.12317 | 0.12317 | 0.0 | 69.67 Neigh | 0.015594 | 0.015594 | 0.015594 | 0.0 | 8.82 Comm | 0.0091934 | 0.0091934 | 0.0091934 | 0.0 | 5.20 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.04 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.25 Other | | 0.02831 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 62 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437587 -235.29495 -235.29495 -77.848007 -77.223699 -3.6640978 -152.65622 -235.29495 0 437600 -235.29521 -235.29521 29.449204 41.801668 41.741762 4.8041819 -235.29521 0 437700 -235.29596 -235.29596 -22.912184 -19.790598 -20.962153 -27.9838 -235.29596 0 437800 -235.29617 -235.29617 -6.4078999 -14.611727 -10.968003 6.3560304 -235.29617 0 437900 -235.29624 -235.29624 3.7636823 6.4122472 5.2728991 -0.39409946 -235.29624 0 438000 -235.29628 -235.29628 -5.7735199 -4.9612104 -5.3080596 -7.0512898 -235.29628 0 438100 -235.2963 -235.2963 -1.8751575 -4.6239508 -3.3739323 2.3724106 -235.2963 0 438200 -235.29631 -235.29631 2.292934 3.6198557 3.024957 0.23398935 -235.29631 0 438300 -235.29633 -235.29633 2.1394477 2.9302905 2.5657355 0.92231695 -235.29633 0 438400 -235.29639 -235.29639 -1.7142216 -2.6659722 -2.4106268 -0.066065745 -235.29639 0 438500 -235.29639 -235.29639 -0.44702253 -0.26605313 0.078616467 -1.1536309 -235.29639 0 438600 -235.29639 -235.29639 0.00087886004 0.0064436966 -0.033514237 0.029707121 -235.29639 0 438700 -235.29639 -235.29639 -0.0020583322 0.0032906286 -0.0035513288 -0.0059142962 -235.29639 0 438800 -235.29639 -235.29639 -0.0040999104 -0.0015036603 -0.0067108956 -0.0040851752 -235.29639 0 438833 -235.29639 -235.29639 -0.0051025897 -0.0067590048 -0.0017475908 -0.0068011736 -235.29639 0 Loop time of 0.81557 on 1 procs for 1246 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 = -235.294950892 -235.296394257 -235.296394257 Force two-norm initial, final = 0.37492 2.10583e-05 Force max component initial, final = 0.327308 1.45838e-05 Final line search alpha, max atom move = 1 1.45838e-05 Iterations, force evaluations = 1246 2491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36591 | 0.36591 | 0.36591 | 0.0 | 44.87 Neigh | 0.30859 | 0.30859 | 0.30859 | 0.0 | 37.84 Comm | 0.05215 | 0.05215 | 0.05215 | 0.0 | 6.39 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.03 Modify | 0.0014074 | 0.0014074 | 0.0014074 | 0.0 | 0.17 Other | | 0.0873 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1269 Dangerous builds = 1126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438833 -235.31687 -235.31687 -100.26028 -78.107214 -9.408394 -213.26524 -235.31687 0 438900 -235.31831 -235.31831 18.854024 32.400901 25.925064 -1.7638932 -235.31831 0 439000 -235.31894 -235.31894 -20.525031 -17.610162 -18.849979 -25.114953 -235.31894 0 439100 -235.31912 -235.31912 -5.9719683 -13.931389 -9.8154616 5.8309455 -235.31912 0 439200 -235.31919 -235.31919 3.166646 6.0753233 4.5771095 -1.1524949 -235.31919 0 439300 -235.31922 -235.31922 -6.0984445 -5.228186 -5.6275636 -7.4395839 -235.31922 0 439400 -235.31924 -235.31924 -2.3140271 -5.616846 -3.8946462 2.569411 -235.31924 0 439500 -235.31926 -235.31926 2.2477014 3.883532 3.0238146 -0.16424248 -235.31926 0 439600 -235.31935 -235.31935 -2.5646901 -2.753059 -2.5852303 -2.3557809 -235.31935 0 439700 -235.31938 -235.31938 0.90198055 0.23902577 1.5520597 0.91485613 -235.31938 0 439800 -235.31938 -235.31938 0.036887972 -0.038304809 0.086416151 0.062552574 -235.31938 0 439900 -235.31938 -235.31938 0.011240639 0.017248436 0.013391581 0.0030818999 -235.31938 0 440000 -235.31938 -235.31938 0.01503256 0.0021368199 -0.0028621357 0.045822995 -235.31938 0 440100 -235.31938 -235.31938 0.024302791 -0.0039775069 0.038188516 0.038697364 -235.31938 0 440155 -235.31938 -235.31938 -0.0069494827 -0.0094620162 -0.013508495 0.0021220632 -235.31938 0 Loop time of 0.823451 on 1 procs for 1322 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 = -235.316868801 -235.319379796 -235.319379796 Force two-norm initial, final = 0.499162 3.57317e-05 Force max component initial, final = 0.457173 2.89344e-05 Final line search alpha, max atom move = 1 2.89344e-05 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36613 | 0.36613 | 0.36613 | 0.0 | 44.46 Neigh | 0.31551 | 0.31551 | 0.31551 | 0.0 | 38.32 Comm | 0.053045 | 0.053045 | 0.053045 | 0.0 | 6.44 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.03 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.18 Other | | 0.08711 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1276 Dangerous builds = 1132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440155 -235.3505 -235.3505 -49.809366 11.995401 -14.791221 -146.63228 -235.3505 0 440200 -235.35142 -235.35142 5.0419952 1.19655 2.9061524 11.023283 -235.35142 0 440300 -235.35145 -235.35145 -5.99144 -7.9057215 -6.96467 -3.1039284 -235.35145 0 440400 -235.35147 -235.35147 -2.1524287 -0.056320611 -1.0001506 -5.400815 -235.35147 0 440500 -235.35148 -235.35148 2.7993821 1.4344339 2.0331956 4.9305169 -235.35148 0 440600 -235.35149 -235.35149 -2.4799434 -3.4438009 -2.9748125 -1.0212169 -235.35149 0 440700 -235.35149 -235.35149 -0.90596943 1.1804563 0.22560885 -4.1239734 -235.35149 0 440800 -235.35153 -235.35153 -3.753135 -4.8677357 -2.5785135 -3.8131558 -235.35153 0 440900 -235.35154 -235.35154 -0.067468389 -0.07115085 -0.15502861 0.023774293 -235.35154 0 441000 -235.35154 -235.35154 -0.11771721 -0.15096266 -0.10922177 -0.092967184 -235.35154 0 441100 -235.35154 -235.35154 -0.052398977 -0.052186702 -0.036871027 -0.068139201 -235.35154 0 441200 -235.35154 -235.35154 -0.031876296 -0.053943748 -0.022624862 -0.019060278 -235.35154 0 441300 -235.35154 -235.35154 -0.017076156 -0.042001805 0.021989065 -0.031215728 -235.35154 0 441400 -235.35154 -235.35154 -0.022843028 -0.034378536 -0.0029944745 -0.031156072 -235.35154 0 441500 -235.35154 -235.35154 -0.067164293 -0.044772995 -0.10325922 -0.053460661 -235.35154 0 441600 -235.35154 -235.35154 -0.086911648 -0.086094188 -0.098582493 -0.076058265 -235.35154 0 441698 -235.35154 -235.35154 -7.2796136e-05 -0.00078006337 0.0016502219 -0.001088547 -235.35154 0 Loop time of 0.855225 on 1 procs for 1543 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 = -235.350502591 -235.35153659 -235.35153659 Force two-norm initial, final = 0.325781 4.61782e-06 Force max component initial, final = 0.314266 3.53609e-06 Final line search alpha, max atom move = 1 3.53609e-06 Iterations, force evaluations = 1543 3086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44449 | 0.44449 | 0.44449 | 0.0 | 51.97 Neigh | 0.25115 | 0.25115 | 0.25115 | 0.0 | 29.37 Comm | 0.052131 | 0.052131 | 0.052131 | 0.0 | 6.10 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.03 Modify | 0.0017617 | 0.0017617 | 0.0017617 | 0.0 | 0.21 Other | | 0.1054 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 996 Dangerous builds = 878 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441698 -235.38142 -235.38142 -32.524785 46.326323 -38.422485 -105.47819 -235.38142 0 441700 -235.3815 -235.3815 -51.221965 -48.07913 -57.522079 -48.064687 -235.3815 0 441800 -235.38178 -235.38178 -11.977052 -10.438268 -10.828999 -14.663888 -235.38178 0 441900 -235.38183 -235.38183 -2.4360867 -5.9199562 -4.7013426 3.3130387 -235.38183 0 442000 -235.38185 -235.38185 2.2645666 3.4648685 3.0235593 0.30527187 -235.38185 0 442100 -235.38188 -235.38188 2.012417 0.25831577 0.83862547 4.9403099 -235.38188 0 442200 -235.38189 -235.38189 0.21191901 -0.80619145 0.51538019 0.9265683 -235.38189 0 442300 -235.38189 -235.38189 -0.0083913836 -0.069753172 0.024390632 0.020188389 -235.38189 0 442400 -235.38189 -235.38189 0.032248024 0.038462193 0.019218318 0.039063562 -235.38189 0 442500 -235.38189 -235.38189 0.0057196592 0.007648529 0.0045520387 0.0049584101 -235.38189 0 442600 -235.38189 -235.38189 4.6101549e-05 -6.7059662e-05 8.842666e-05 0.00011693765 -235.38189 0 442651 -235.38189 -235.38189 -6.2190042e-07 -1.0652373e-06 9.9964224e-06 -1.0796886e-05 -235.38189 0 Loop time of 0.555702 on 1 procs for 953 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 = -235.381417603 -235.381887536 -235.381887536 Force two-norm initial, final = 0.264886 3.19126e-08 Force max component initial, final = 0.226044 2.31433e-08 Final line search alpha, max atom move = 1 2.31433e-08 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28376 | 0.28376 | 0.28376 | 0.0 | 51.06 Neigh | 0.16841 | 0.16841 | 0.16841 | 0.0 | 30.31 Comm | 0.034152 | 0.034152 | 0.034152 | 0.0 | 6.15 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.03 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.20 Other | | 0.06808 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 652 Dangerous builds = 574 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442651 -235.4038 -235.4038 -57.288835 24.497036 -76.45814 -119.9054 -235.4038 0 442700 -235.40423 -235.40423 4.9979558 -0.46718827 0.56457429 14.896481 -235.40423 0 442800 -235.40425 -235.40425 -3.4084634 -4.3534885 -4.145616 -1.7262857 -235.40425 0 442900 -235.40425 -235.40425 -0.96020248 0.46128972 0.18927557 -3.5311727 -235.40425 0 443000 -235.40428 -235.40428 0.03194488 0.14443167 0.12633288 -0.17492992 -235.40428 0 443100 -235.40429 -235.40429 -2.4510023 -2.7612619 -1.9919484 -2.5997967 -235.40429 0 443200 -235.40429 -235.40429 -1.4123717 -0.8158903 -2.9107961 -0.51042851 -235.40429 0 443300 -235.4043 -235.4043 -0.031994704 4.8832742e-06 -0.049372929 -0.046616067 -235.4043 0 443400 -235.4043 -235.4043 0.013303621 0.0024755733 0.020954507 0.016480782 -235.4043 0 443500 -235.4043 -235.4043 -0.00027266372 -6.2798758e-05 -7.4926891e-05 -0.00068026552 -235.4043 0 443544 -235.4043 -235.4043 -0.0016910929 0.00011828002 -0.001762119 -0.0034294397 -235.4043 0 Loop time of 0.498885 on 1 procs for 893 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 = -235.403796461 -235.404295101 -235.404295101 Force two-norm initial, final = 0.312839 8.425e-06 Force max component initial, final = 0.256949 7.35002e-06 Final line search alpha, max atom move = 1 7.35002e-06 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2625 | 0.2625 | 0.2625 | 0.0 | 52.62 Neigh | 0.14436 | 0.14436 | 0.14436 | 0.0 | 28.94 Comm | 0.029734 | 0.029734 | 0.029734 | 0.0 | 5.96 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.20 Other | | 0.06115 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 585 Dangerous builds = 513 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443544 -235.41688 -235.41688 -94.770021 -21.486736 -97.913519 -164.90981 -235.41688 0 443600 -235.41775 -235.41775 4.0201303 1.2297769 1.4138658 9.4167483 -235.41775 0 443700 -235.41779 -235.41779 -0.42272576 -0.61328523 -0.48062291 -0.17426913 -235.41779 0 443800 -235.4178 -235.4178 -1.1233904 -1.5988121 -0.77332576 -0.99803327 -235.4178 0 443900 -235.4178 -235.4178 0.039618537 0.095356209 -0.045275882 0.068775286 -235.4178 0 444000 -235.4178 -235.4178 0.12783686 0.18959486 -0.091237148 0.28515287 -235.4178 0 444100 -235.4178 -235.4178 0.028070998 0.067720297 0.023503282 -0.0070105858 -235.4178 0 444200 -235.4178 -235.4178 0.017666877 0.032324689 0.0093960335 0.011279909 -235.4178 0 444300 -235.4178 -235.4178 -0.019771855 -0.027253179 -0.030539132 -0.0015232551 -235.4178 0 444400 -235.4178 -235.4178 -0.00025879012 -0.00012555644 0.00051481636 -0.0011656303 -235.4178 0 444500 -235.4178 -235.4178 -0.0011709279 -0.0010516865 -0.00097360261 -0.0014874946 -235.4178 0 444570 -235.4178 -235.4178 -7.7071428e-05 -0.00022454495 0.00029859038 -0.00030525971 -235.4178 0 Loop time of 0.439224 on 1 procs for 1026 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 = -235.416882107 -235.417803596 -235.417803596 Force two-norm initial, final = 0.418258 1.7267e-06 Force max component initial, final = 0.353355 6.54152e-07 Final line search alpha, max atom move = 1 6.54152e-07 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29314 | 0.29314 | 0.29314 | 0.0 | 66.74 Neigh | 0.054352 | 0.054352 | 0.054352 | 0.0 | 12.37 Comm | 0.023131 | 0.023131 | 0.023131 | 0.0 | 5.27 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.04 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.26 Other | | 0.0673 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 206 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444570 -235.42339 -235.42339 -132.44436 -62.764932 -112.92394 -221.6442 -235.42339 0 444600 -235.42403 -235.42403 -45.139856 -40.36573 -40.150433 -54.903406 -235.42403 0 444700 -235.42525 -235.42525 -4.2927568 -4.7034094 -4.7116451 -3.4632159 -235.42525 0 444800 -235.42533 -235.42533 -1.0261662 -1.411975 -1.4183851 -0.24813861 -235.42533 0 444900 -235.42535 -235.42535 -0.17491967 0.044349313 0.045756396 -0.61486473 -235.42535 0 445000 -235.42536 -235.42536 -0.059428305 -0.13042513 0.059609006 -0.10746879 -235.42536 0 445100 -235.42536 -235.42536 0.11264499 0.11579171 -0.082581197 0.30472448 -235.42536 0 445200 -235.42536 -235.42536 0.015472776 0.012684385 0.01962168 0.014112261 -235.42536 0 445205 -235.42536 -235.42536 5.2138783e-05 0.00034930037 -0.00012982542 -6.3058604e-05 -235.42536 0 Loop time of 0.342892 on 1 procs for 635 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 = -235.423389032 -235.425356584 -235.425356584 Force two-norm initial, final = 0.556535 2.5477e-06 Force max component initial, final = 0.474838 7.47943e-07 Final line search alpha, max atom move = 1 7.47943e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1796 | 0.1796 | 0.1796 | 0.0 | 52.38 Neigh | 0.099637 | 0.099637 | 0.099637 | 0.0 | 29.06 Comm | 0.021021 | 0.021021 | 0.021021 | 0.0 | 6.13 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.20 Other | | 0.04183 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 414 Dangerous builds = 351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445205 -235.42775 -235.42775 -145.8583 -78.018543 -115.0013 -244.55505 -235.42775 0 445300 -235.43019 -235.43019 4.8841738 3.8527032 3.6931464 7.1066717 -235.43019 0 445400 -235.43021 -235.43021 -5.0207844 -6.0314275 -6.2192866 -2.8116393 -235.43021 0 445500 -235.43022 -235.43022 -1.8060212 -0.42945048 -0.18632854 -4.8022845 -235.43022 0 445600 -235.43031 -235.43031 1.2082408 2.0020306 2.4793951 -0.85670345 -235.43031 0 445700 -235.43036 -235.43036 -0.23524023 1.3382639 -1.9249252 -0.11905939 -235.43036 0 445800 -235.43036 -235.43036 -0.050760862 -0.11761086 0.067225979 -0.1018977 -235.43036 0 445900 -235.43036 -235.43036 -0.09756209 -0.061789001 -0.14575222 -0.085145053 -235.43036 0 446000 -235.43036 -235.43036 -0.11823497 -0.17662221 -0.12281006 -0.055272636 -235.43036 0 446100 -235.43036 -235.43036 0.010956561 0.011528666 0.0037635264 0.017577491 -235.43036 0 446200 -235.43036 -235.43036 0.00066154425 0.0013966599 0.00034414504 0.00024382786 -235.43036 0 446300 -235.43036 -235.43036 5.180576e-05 9.4136172e-05 1.8840726e-05 4.2440382e-05 -235.43036 0 446316 -235.43036 -235.43036 1.8734836e-05 1.0019146e-05 2.4604609e-05 2.1580752e-05 -235.43036 0 Loop time of 0.587198 on 1 procs for 1111 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 = -235.427748989 -235.430363258 -235.430363258 Force two-norm initial, final = 0.610816 7.33874e-08 Force max component initial, final = 0.523785 5.26854e-08 Final line search alpha, max atom move = 1 5.26854e-08 Iterations, force evaluations = 1111 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30711 | 0.30711 | 0.30711 | 0.0 | 52.30 Neigh | 0.17249 | 0.17249 | 0.17249 | 0.0 | 29.38 Comm | 0.035473 | 0.035473 | 0.035473 | 0.0 | 6.04 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.21 Other | | 0.07071 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 717 Dangerous builds = 643 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446316 -235.427 -235.427 -101.8252 -47.569898 -107.70187 -150.20384 -235.427 0 446400 -235.4276 -235.4276 -5.5287181 -2.8429013 -1.3552188 -12.388034 -235.4276 0 446500 -235.42764 -235.42764 4.4319264 2.7987379 1.8815832 8.6154579 -235.42764 0 446600 -235.42766 -235.42766 -5.0058282 -5.8555061 -6.3882049 -2.7737736 -235.42766 0 446700 -235.42772 -235.42772 -1.498907 1.5803169 3.3986049 -9.4756427 -235.42772 0 446800 -235.42775 -235.42775 -0.34081099 -0.49235166 -0.58621942 0.05613812 -235.42775 0 446900 -235.42775 -235.42775 0.10708101 0.17634936 0.04482113 0.10007255 -235.42775 0 447000 -235.42775 -235.42775 -0.019577763 -0.11843912 0.0010148084 0.058691023 -235.42775 0 447100 -235.42775 -235.42775 -0.014959985 -0.0058128893 -0.043136302 0.0040692368 -235.42775 0 447200 -235.42775 -235.42775 -0.00017555652 0.0002628212 -0.0036040192 0.0028145285 -235.42775 0 447283 -235.42775 -235.42775 -0.00032307914 -0.00047055335 -0.00012941056 -0.00036927352 -235.42775 0 Loop time of 0.55707 on 1 procs for 967 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.42700403 -235.427751414 -235.427751414 Force two-norm initial, final = 0.412382 1.32352e-06 Force max component initial, final = 0.321614 1.00707e-06 Final line search alpha, max atom move = 1 1.00707e-06 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28164 | 0.28164 | 0.28164 | 0.0 | 50.56 Neigh | 0.1745 | 0.1745 | 0.1745 | 0.0 | 31.32 Comm | 0.034363 | 0.034363 | 0.034363 | 0.0 | 6.17 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.19 Other | | 0.06534 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 726 Dangerous builds = 630 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447283 -235.40921 -235.40921 -28.083115 -8.7859969 -79.93276 4.4694109 -235.40921 0 447300 -235.40926 -235.40926 -12.245581 -14.936997 -16.170387 -5.6293603 -235.40926 0 447400 -235.40929 -235.40929 -1.748838 -0.84699038 0.1634336 -4.5629572 -235.40929 0 447500 -235.40929 -235.40929 -0.01024613 -0.0086853644 0.0081252161 -0.030178243 -235.40929 0 447576 -235.40929 -235.40929 0.021105661 0.02182111 0.029022997 0.012472875 -235.40929 0 Loop time of 0.198811 on 1 procs for 293 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.409205298 -235.409294484 -235.409294484 Force two-norm initial, final = 0.17353 8.43035e-05 Force max component initial, final = 0.171119 6.21505e-05 Final line search alpha, max atom move = 1 6.21505e-05 Iterations, force evaluations = 293 585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089142 | 0.089142 | 0.089142 | 0.0 | 44.84 Neigh | 0.07524 | 0.07524 | 0.07524 | 0.0 | 37.85 Comm | 0.012757 | 0.012757 | 0.012757 | 0.0 | 6.42 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.03 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.16 Other | | 0.02129 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 298 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447576 -235.37333 -235.37333 59.55228 29.970874 -28.403026 177.08899 -235.37333 0 447600 -235.37462 -235.37462 6.6666993 10.018596 15.582933 -5.6014312 -235.37462 0 447700 -235.37498 -235.37498 -15.330204 -14.389491 -13.283844 -18.317277 -235.37498 0 447800 -235.37509 -235.37509 -5.3462488 -7.9907481 -12.10351 4.0555113 -235.37509 0 447900 -235.37513 -235.37513 3.2393292 4.0433962 5.3355026 0.33908877 -235.37513 0 448000 -235.37516 -235.37516 -5.1151344 -4.7793523 -4.3886257 -6.1774253 -235.37516 0 448100 -235.37517 -235.37517 -1.959621 -3.0949488 -4.8960399 2.1121255 -235.37517 0 448200 -235.37518 -235.37518 2.1666095 2.6873205 3.5439483 0.2685598 -235.37518 0 448300 -235.37519 -235.37519 -2.9469728 -2.6385373 -2.2386999 -3.9636811 -235.37519 0 448400 -235.3752 -235.3752 -1.3381388 -2.1166284 -3.3533609 1.4555729 -235.3752 0 448500 -235.37521 -235.37521 2.978176 3.2823272 3.8222314 1.8299694 -235.37521 0 448600 -235.37526 -235.37526 -0.29070019 -0.029656295 0.14423904 -0.98668333 -235.37526 0 448700 -235.37528 -235.37528 -0.30387924 -0.26556655 -0.21241701 -0.43365415 -235.37528 0 448800 -235.37528 -235.37528 -0.48499994 -0.6354367 -0.35662858 -0.46293456 -235.37528 0 448900 -235.37528 -235.37528 -0.012226777 -0.013095751 -0.0099206307 -0.013663948 -235.37528 0 449000 -235.37528 -235.37528 3.4713837e-06 -0.00044975582 0.00031280099 0.00014736898 -235.37528 0 449100 -235.37528 -235.37528 0.00010180143 0.00012634804 8.785767e-05 9.1198594e-05 -235.37528 0 449101 -235.37528 -235.37528 -2.2052299e-09 -5.57644e-07 -5.2726899e-06 5.8237183e-06 -235.37528 0 Loop time of 1.05036 on 1 procs for 1525 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 = -235.373330413 -235.375277487 -235.375277487 Force two-norm initial, final = 0.401238 1.87235e-08 Force max component initial, final = 0.379084 1.24616e-08 Final line search alpha, max atom move = 1 1.24616e-08 Iterations, force evaluations = 1525 3049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44227 | 0.44227 | 0.44227 | 0.0 | 42.11 Neigh | 0.43024 | 0.43024 | 0.43024 | 0.0 | 40.96 Comm | 0.069088 | 0.069088 | 0.069088 | 0.0 | 6.58 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.03 Modify | 0.0017493 | 0.0017493 | 0.0017493 | 0.0 | 0.17 Other | | 0.1067 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1712 Dangerous builds = 1526 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449101 -235.3312 -235.3312 180.14233 92.718789 74.122588 373.58561 -235.3312 0 449200 -235.33699 -235.33699 14.285796 17.689536 22.767986 2.3998652 -235.33699 0 449300 -235.33739 -235.33739 -19.42945 -18.238633 -17.063285 -22.98643 -235.33739 0 449400 -235.33761 -235.33761 -8.8015007 -13.498762 -19.978587 7.0728472 -235.33761 0 449500 -235.33775 -235.33775 6.3495241 7.9810976 10.253582 0.81389221 -235.33775 0 449600 -235.33785 -235.33785 -10.770944 -10.080568 -9.4472742 -12.78499 -235.33785 0 449700 -235.33792 -235.33792 -5.4178757 -8.3326929 -12.220022 4.299088 -235.33792 0 449800 -235.33798 -235.33798 4.1618661 5.2635694 6.7602931 0.4617358 -235.33798 0 449900 -235.33802 -235.33802 -7.5917532 -7.0955464 -6.6486282 -9.0310849 -235.33802 0 450000 -235.33806 -235.33806 -3.9743435 -6.1210525 -8.9461795 3.1442016 -235.33806 0 450100 -235.33809 -235.33809 3.1436768 3.9912781 5.132244 0.30750832 -235.33809 0 450200 -235.33812 -235.33812 -5.9577739 -5.5633701 -5.2100109 -7.0999407 -235.33812 0 450300 -235.33814 -235.33814 -2.9630557 -4.6480421 -6.8466789 2.6055538 -235.33814 0 450400 -235.33817 -235.33817 2.4966884 3.2479544 4.2487789 -0.0066680596 -235.33817 0 450500 -235.33818 -235.33818 -4.7649991 -4.404233 -4.066735 -5.8240294 -235.33818 0 450600 -235.3382 -235.3382 -2.1316854 -3.4637004 -5.1891739 2.2578182 -235.3382 0 450700 -235.33821 -235.33821 2.2005112 2.8898304 3.8033284 -0.091625246 -235.33821 0 450800 -235.33823 -235.33823 -4.0233029 -3.6809149 -3.3497961 -5.0391976 -235.33823 0 450900 -235.33824 -235.33824 -1.7952738 -2.9372597 -4.4109365 1.9623747 -235.33824 0 451000 -235.33825 -235.33825 2.2316102 2.8162658 3.5976052 0.2809595 -235.33825 0 451100 -235.33826 -235.33826 -3.3536761 -3.0227917 -2.6910415 -4.347195 -235.33826 0 451200 -235.33827 -235.33827 -1.4968423 -2.525781 -3.8470851 1.8823391 -235.33827 0 451300 -235.33828 -235.33828 2.3862233 2.8841462 3.5596507 0.7148728 -235.33828 0 451400 -235.33829 -235.33829 -2.9519419 -2.5982425 -2.2291212 -4.0284621 -235.33829 0 451500 -235.3383 -235.3383 -1.3824421 -2.3008905 -3.4790691 1.6326332 -235.3383 0 451600 -235.3383 -235.3383 2.657008 3.0698492 3.6450022 1.2561726 -235.3383 0 451700 -235.33831 -235.33831 -2.8215177 -2.3749562 -1.8875484 -4.2020485 -235.33831 0 451800 -235.33832 -235.33832 -1.3120912 -2.1434347 -3.2097684 1.4169295 -235.33832 0 451900 -235.33833 -235.33833 4.0054139 4.5217058 5.2562743 2.2382616 -235.33833 0 452000 -235.33849 -235.33849 -0.56460856 -0.44164739 -0.68500993 -0.56716837 -235.33849 0 452100 -235.33849 -235.33849 -0.16586201 0.11272274 -0.38976606 -0.22054272 -235.33849 0 452200 -235.33849 -235.33849 0.19003411 0.12175509 0.33118801 0.11715923 -235.33849 0 452300 -235.33849 -235.33849 -0.0082988878 -0.032345525 0.021716732 -0.014267871 -235.33849 0 452385 -235.33849 -235.33849 0.0010981968 0.0052300138 0.0014348246 -0.003370248 -235.33849 0 Loop time of 2.55789 on 1 procs for 3284 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.331196689 -235.338487777 -235.338487777 Force two-norm initial, final = 0.856387 1.89973e-05 Force max component initial, final = 0.799814 1.12057e-05 Final line search alpha, max atom move = 1 1.12057e-05 Iterations, force evaluations = 3284 6565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96886 | 0.96886 | 0.96886 | 0.0 | 37.88 Neigh | 1.1748 | 1.1748 | 1.1748 | 0.0 | 45.93 Comm | 0.1748 | 0.1748 | 0.1748 | 0.0 | 6.83 Output | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.02 Modify | 0.003612 | 0.003612 | 0.003612 | 0.0 | 0.14 Other | | 0.2352 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 4730 Dangerous builds = 4231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452385 -235.30242 -235.30242 249.1275 125.00429 168.44948 453.92872 -235.30242 0 452400 -235.30932 -235.30932 -30.568157 -126.20905 11.548127 22.956452 -235.30932 0 452500 -235.30978 -235.30978 -8.0612123 -3.7974696 -0.6249533 -19.761214 -235.30978 0 452600 -235.31 -235.31 9.3649078 5.013009 1.7992752 21.282439 -235.31 0 452700 -235.31015 -235.31015 -14.676796 -17.229585 -19.335738 -7.4650653 -235.31015 0 452800 -235.31079 -235.31079 2.3237151 1.0351487 0.16599549 5.7700011 -235.31079 0 452900 -235.31081 -235.31081 -4.2734719 -4.9799084 -5.5211909 -2.3193163 -235.31081 0 453000 -235.31082 -235.31082 -1.3788207 -0.40116176 0.26319678 -3.9984971 -235.31082 0 453100 -235.31088 -235.31088 -8.4796029 -8.07693 -7.9303481 -9.4315305 -235.31088 0 453200 -235.31091 -235.31091 -1.3612563 -2.4911598 -3.2967118 1.7041027 -235.31091 0 453300 -235.31091 -235.31091 3.1078257 3.5316938 3.8629307 1.9288526 -235.31091 0 453400 -235.31099 -235.31099 0.91849659 0.1181885 -0.45950579 3.096807 -235.31099 0 453500 -235.31102 -235.31102 -0.90195939 -0.69611476 -0.89917209 -1.1105913 -235.31102 0 453600 -235.31102 -235.31102 0.22962468 0.25277904 0.31036384 0.12573116 -235.31102 0 453700 -235.31102 -235.31102 0.083709258 0.040013536 0.038929769 0.17218447 -235.31102 0 453800 -235.31102 -235.31102 0.0020710907 -0.0016466229 0.038619777 -0.030759882 -235.31102 0 453900 -235.31102 -235.31102 0.0023016285 -0.0054288104 0.018239514 -0.0059058187 -235.31102 0 454000 -235.31102 -235.31102 0.0071640444 0.0058098699 0.012684744 0.0029975193 -235.31102 0 454083 -235.31102 -235.31102 -0.0052694082 -0.0094547646 0.0016734108 -0.0080268706 -235.31102 0 Loop time of 1.08151 on 1 procs for 1698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.302415873 -235.311022174 -235.311022174 Force two-norm initial, final = 1.08639 2.94286e-05 Force max component initial, final = 0.97229 2.02733e-05 Final line search alpha, max atom move = 1 2.02733e-05 Iterations, force evaluations = 1698 3396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49489 | 0.49489 | 0.49489 | 0.0 | 45.76 Neigh | 0.39847 | 0.39847 | 0.39847 | 0.0 | 36.84 Comm | 0.06911 | 0.06911 | 0.06911 | 0.0 | 6.39 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.03 Modify | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 0.16 Other | | 0.117 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1624 Dangerous builds = 1435 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454083 -235.28412 -235.28412 232.88608 123.12847 177.85236 397.67742 -235.28412 0 454100 -235.28825 -235.28825 0.18852725 1.4658381 -18.32966 17.429403 -235.28825 0 454200 -235.28842 -235.28842 -2.5066267 -4.9453668 -5.6985793 3.124066 -235.28842 0 454300 -235.28844 -235.28844 2.3656013 3.5901709 3.9805316 -0.47389869 -235.28844 0 454400 -235.28846 -235.28846 -4.3847834 -3.8699299 -3.7478605 -5.5365597 -235.28846 0 454500 -235.28858 -235.28858 2.9731991 1.8236079 1.5054692 5.5905202 -235.28858 0 454600 -235.28859 -235.28859 -2.4899899 -3.1499892 -3.3661848 -0.95379579 -235.28859 0 454700 -235.2886 -235.2886 -0.65177745 0.66551314 1.0605852 -3.6814307 -235.2886 0 454800 -235.28867 -235.28867 -0.80993019 -0.18158528 0.028163883 -2.2763692 -235.28867 0 454900 -235.28868 -235.28868 1.9065212 2.0013551 0.96039052 2.757818 -235.28868 0 455000 -235.28868 -235.28868 0.17504346 0.10005521 0.16659391 0.25848125 -235.28868 0 455100 -235.28868 -235.28868 0.020016776 0.023423477 0.0052268209 0.031400029 -235.28868 0 455200 -235.28868 -235.28868 -0.0098820011 -0.010093324 -0.0065871943 -0.012965485 -235.28868 0 455300 -235.28868 -235.28868 -0.013785158 -0.01105471 -0.015516958 -0.014783806 -235.28868 0 455400 -235.28868 -235.28868 -0.0039300145 0.0080141121 -0.0057937523 -0.014010403 -235.28868 0 455500 -235.28868 -235.28868 -0.018351284 -0.014460822 -0.017969566 -0.022623464 -235.28868 0 455600 -235.28868 -235.28868 0.0042725776 0.0035842038 -0.0053523568 0.014585886 -235.28868 0 455700 -235.28868 -235.28868 0.0013381829 0.0048165586 0.0026756276 -0.0034776375 -235.28868 0 455800 -235.28868 -235.28868 -0.0038812581 -0.0040167486 -0.0043866275 -0.0032403982 -235.28868 0 455812 -235.28868 -235.28868 -0.0041438964 -0.0060448555 -0.0045675564 -0.0018192772 -235.28868 0 Loop time of 0.951728 on 1 procs for 1729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.284115496 -235.28868481 -235.28868481 Force two-norm initial, final = 0.980521 1.67253e-05 Force max component initial, final = 0.852306 1.29655e-05 Final line search alpha, max atom move = 1 1.29655e-05 Iterations, force evaluations = 1729 3456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50323 | 0.50323 | 0.50323 | 0.0 | 52.88 Neigh | 0.27047 | 0.27047 | 0.27047 | 0.0 | 28.42 Comm | 0.057674 | 0.057674 | 0.057674 | 0.0 | 6.06 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.03 Modify | 0.0018511 | 0.0018511 | 0.0018511 | 0.0 | 0.19 Other | | 0.1182 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1112 Dangerous builds = 964 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455812 -235.25955 -235.25955 187.2849 97.64247 145.91537 318.29685 -235.25955 0 455900 -235.26145 -235.26145 -4.311374 -1.5447618 -1.2284137 -10.160947 -235.26145 0 456000 -235.26149 -235.26149 4.5877774 2.4331549 2.1905335 9.139644 -235.26149 0 456100 -235.26152 -235.26152 -6.4110141 -7.8525211 -8.0455378 -3.3349834 -235.26152 0 456200 -235.26163 -235.26163 0.91440294 0.028058949 -0.069217053 2.7843669 -235.26163 0 456300 -235.26171 -235.26171 -1.1035065 -1.7515933 -1.8080804 0.24915436 -235.26171 0 456400 -235.26172 -235.26172 -0.39178609 -0.82939361 0.28984913 -0.6358138 -235.26172 0 456500 -235.26172 -235.26172 -0.25755191 -0.33275057 -0.28385836 -0.15604679 -235.26172 0 456600 -235.26172 -235.26172 -0.047545367 -0.0055513893 -0.06420137 -0.072883341 -235.26172 0 456700 -235.26172 -235.26172 -0.033443762 -0.046285832 -0.029925163 -0.024120292 -235.26172 0 456800 -235.26172 -235.26172 -0.036721787 -0.055350738 -0.019448807 -0.035365815 -235.26172 0 456900 -235.26172 -235.26172 0.011259015 0.018696421 0.017175042 -0.0020944185 -235.26172 0 457000 -235.26172 -235.26172 -0.0016363421 -0.002017773 -0.0022973657 -0.00059388774 -235.26172 0 457080 -235.26172 -235.26172 0.0013882981 0.0012514624 0.0013490507 0.0015643811 -235.26172 0 Loop time of 0.701098 on 1 procs for 1268 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.259553042 -235.261723628 -235.261723628 Force two-norm initial, final = 0.785377 5.19621e-06 Force max component initial, final = 0.682465 3.35377e-06 Final line search alpha, max atom move = 1 3.35377e-06 Iterations, force evaluations = 1268 2535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37959 | 0.37959 | 0.37959 | 0.0 | 54.14 Neigh | 0.1882 | 0.1882 | 0.1882 | 0.0 | 26.84 Comm | 0.042017 | 0.042017 | 0.042017 | 0.0 | 5.99 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.03 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.20 Other | | 0.08966 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 752 Dangerous builds = 654 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457080 -235.22756 -235.22756 210.1564 106.74993 158.58289 365.13638 -235.22756 0 457100 -235.23016 -235.23016 -28.278925 -31.604795 -84.511725 31.279745 -235.23016 0 457200 -235.23028 -235.23028 -4.0514713 -1.2465542 -1.3916767 -9.5161829 -235.23028 0 457300 -235.23031 -235.23031 4.3279074 2.2161264 2.3275365 8.4400593 -235.23031 0 457400 -235.23034 -235.23034 -6.0431241 -7.5025762 -7.4367062 -3.1900899 -235.23034 0 457500 -235.23049 -235.23049 -3.5527993 -3.9004702 -3.8704168 -2.8875107 -235.23049 0 457600 -235.23056 -235.23056 -0.68487493 -0.39986867 -0.32324664 -1.3315095 -235.23056 0 457700 -235.23057 -235.23057 -0.19111145 0.22424928 -0.74548995 -0.052093687 -235.23057 0 457800 -235.23057 -235.23057 -0.10491563 -0.035840022 -0.12161224 -0.15729464 -235.23057 0 457900 -235.23057 -235.23057 -0.050983695 0.0053420299 -0.06716752 -0.091125596 -235.23057 0 458000 -235.23057 -235.23057 -0.074010361 -0.013870219 -0.13474612 -0.073414738 -235.23057 0 458100 -235.23057 -235.23057 -0.080142355 -0.023667676 -0.17247647 -0.044282915 -235.23057 0 458200 -235.23057 -235.23057 -0.051190485 -0.024404893 -0.07612649 -0.053040073 -235.23057 0 458300 -235.23057 -235.23057 -0.019279239 -0.0045077809 -0.014944315 -0.038385622 -235.23057 0 458400 -235.23057 -235.23057 -0.025821828 -0.015963485 -0.013900127 -0.047601872 -235.23057 0 458500 -235.23057 -235.23057 -0.017531495 -0.022033138 0.0027652696 -0.033326617 -235.23057 0 458600 -235.23057 -235.23057 0.010955037 0.014566772 0.012814737 0.0054836034 -235.23057 0 458700 -235.23057 -235.23057 0.0012408005 -0.0024104106 0.0052647626 0.00086804941 -235.23057 0 Loop time of 0.783395 on 1 procs for 1620 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 = -235.227557127 -235.230567161 -235.230567161 Force two-norm initial, final = 0.891456 1.58727e-05 Force max component initial, final = 0.78313 1.12942e-05 Final line search alpha, max atom move = 1 1.12942e-05 Iterations, force evaluations = 1620 3240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44788 | 0.44788 | 0.44788 | 0.0 | 57.17 Neigh | 0.18288 | 0.18288 | 0.18288 | 0.0 | 23.35 Comm | 0.046066 | 0.046066 | 0.046066 | 0.0 | 5.88 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.04 Modify | 0.0017083 | 0.0017083 | 0.0017083 | 0.0 | 0.22 Other | | 0.1046 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 794 Dangerous builds = 694 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458700 -235.1991 -235.1991 272.15435 167.06596 192.29045 457.10664 -235.1991 0 458800 -235.2037 -235.2037 9.3535013 4.080412 4.8785127 19.101579 -235.2037 0 458900 -235.20381 -235.20381 -12.265594 -15.456659 -15.004681 -6.3354416 -235.20381 0 459000 -235.20389 -235.20389 -4.8096093 -1.2010334 -1.7309096 -11.496885 -235.20389 0 459100 -235.20395 -235.20395 5.3112124 2.3522615 2.7856929 10.795683 -235.20395 0 459200 -235.20399 -235.20399 -7.8560311 -9.899151 -9.6153893 -4.0535531 -235.20399 0 459300 -235.20402 -235.20402 -3.3768732 -0.87066134 -1.2367214 -8.0232369 -235.20402 0 459400 -235.20405 -235.20405 3.9528803 1.8010599 2.1145071 7.9430739 -235.20405 0 459500 -235.20408 -235.20408 2.4424187 4.0968065 3.8620817 -0.6316321 -235.20408 0 459600 -235.2041 -235.2041 -4.8870087 -4.2264536 -4.3281524 -6.1064201 -235.2041 0 459700 -235.20412 -235.20412 -1.9888984 -4.3067827 -3.9784256 2.3185131 -235.20412 0 459800 -235.20432 -235.20432 0.79643657 1.8973749 1.7011723 -1.2092375 -235.20432 0 459900 -235.20435 -235.20435 -3.8627012 -4.0325848 -4.4968211 -3.0586976 -235.20435 0 460000 -235.20436 -235.20436 -0.12488356 -0.90529266 0.92589605 -0.39525407 -235.20436 0 460100 -235.20436 -235.20436 -0.60688708 -1.1407937 -0.40670584 -0.27316169 -235.20436 0 460200 -235.20436 -235.20436 -0.0031333878 0.0019298918 0.022617813 -0.033947868 -235.20436 0 460300 -235.20436 -235.20436 0.042238829 0.035526401 0.013405472 0.077784613 -235.20436 0 460400 -235.20436 -235.20436 0.00044145407 0.0075527414 0.0014790216 -0.0077074008 -235.20436 0 460484 -235.20436 -235.20436 -0.020848671 -0.024091944 -0.01951897 -0.018935099 -235.20436 0 Loop time of 1.15906 on 1 procs for 1784 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19910467 -235.204359615 -235.204359615 Force two-norm initial, final = 1.13278 7.80058e-05 Force max component initial, final = 0.980715 5.17178e-05 Final line search alpha, max atom move = 1 5.17178e-05 Iterations, force evaluations = 1784 3567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50462 | 0.50462 | 0.50462 | 0.0 | 43.54 Neigh | 0.45807 | 0.45807 | 0.45807 | 0.0 | 39.52 Comm | 0.07537 | 0.07537 | 0.07537 | 0.0 | 6.50 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.0018528 | 0.0018528 | 0.0018528 | 0.0 | 0.16 Other | | 0.1189 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1917 Dangerous builds = 1713 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460484 -235.18676 -235.18676 322.1203 236.2722 214.65555 515.43315 -235.18676 0 460500 -235.19243 -235.19243 -13.235933 -21.064314 -25.743562 7.1000767 -235.19243 0 460600 -235.19275 -235.19275 8.6731129 13.893932 13.478837 -1.3534304 -235.19275 0 460700 -235.19295 -235.19295 -14.736149 -13.19279 -13.357333 -17.658323 -235.19295 0 460800 -235.19307 -235.19307 -5.4553011 -11.558693 -11.070884 6.2636744 -235.19307 0 460900 -235.19328 -235.19328 -3.9073532 -1.0802674 -1.3154481 -9.3263441 -235.19328 0 461000 -235.19332 -235.19332 4.6602462 2.2488917 2.4457292 9.2861178 -235.19332 0 461100 -235.19335 -235.19335 -6.8738287 -8.6063315 -8.4914461 -3.5237086 -235.19335 0 461200 -235.19337 -235.19337 -3.0787881 -0.8957685 -1.0710906 -7.2695053 -235.19337 0 461300 -235.1934 -235.1934 3.8398937 2.0679407 2.2111307 7.2406096 -235.1934 0 461400 -235.19342 -235.19342 -5.3828438 -6.6845941 -6.6001313 -2.863806 -235.19342 0 461500 -235.19343 -235.19343 -2.4211757 -0.54982458 -0.69754442 -6.0161581 -235.19343 0 461600 -235.19345 -235.19345 3.2214883 1.7241841 1.8439599 6.096321 -235.19345 0 461700 -235.19346 -235.19346 -4.4394049 -5.5262195 -5.4563111 -2.3356842 -235.19346 0 461800 -235.19348 -235.19348 -1.8041574 -0.2235402 -0.34652818 -4.842404 -235.19348 0 461900 -235.19349 -235.19349 2.8969791 1.5829891 1.6875374 5.4204108 -235.19349 0 462000 -235.1935 -235.1935 -3.6422027 -4.6187985 -4.5555946 -1.7522149 -235.1935 0 462100 -235.19351 -235.19351 -1.3884022 0.02438699 -0.084197555 -4.1053961 -235.19351 0 462200 -235.19352 -235.19352 2.7749626 1.631671 1.7227773 4.9704395 -235.19352 0 462300 -235.19353 -235.19353 -2.9254298 -3.8122075 -3.7542022 -1.2098796 -235.19353 0 462400 -235.19353 -235.19353 -1.0537363 0.31381446 0.21003419 -3.6850576 -235.19353 0 462500 -235.19354 -235.19354 2.4514119 1.3731694 1.4583345 4.5227317 -235.19354 0 462600 -235.19355 -235.19355 -2.7614345 -3.8102169 -3.740137 -0.73394963 -235.19355 0 462700 -235.1937 -235.1937 -2.0167617 -1.460986 -1.7944602 -2.7948388 -235.1937 0 462800 -235.19371 -235.19371 -1.0030059 -3.5975839 2.4445527 -1.8559865 -235.19371 0 462900 -235.19371 -235.19371 -0.0056137995 0.020455549 -0.092263877 0.054966929 -235.19371 0 463000 -235.19371 -235.19371 0.0475994 0.066420952 0.00023110622 0.076146141 -235.19371 0 463100 -235.19371 -235.19371 0.0064917948 -0.014789519 0.029874816 0.0043900867 -235.19371 0 463200 -235.19371 -235.19371 0.0072306885 -0.012489251 0.033478984 0.00070233181 -235.19371 0 463300 -235.19371 -235.19371 0.0040342726 0.0033377465 0.004838356 0.0039267152 -235.19371 0 463400 -235.19371 -235.19371 -0.00010762142 -2.9299447e-05 -0.00049851201 0.00020494719 -235.19371 0 463500 -235.19371 -235.19371 0.00010360047 9.9576359e-05 9.9784725e-05 0.00011144033 -235.19371 0 463600 -235.19371 -235.19371 -4.9847463e-08 -2.3974393e-07 9.5312308e-07 -8.6292154e-07 -235.19371 0 463691 -235.19371 -235.19371 6.6380258e-09 6.5021852e-09 6.2446442e-09 7.1672479e-09 -235.19371 0 Loop time of 2.26242 on 1 procs for 3207 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.18675588 -235.193709546 -235.193709546 Force two-norm initial, final = 1.31275 2.60606e-11 Force max component initial, final = 1.10635 1.5382e-11 Final line search alpha, max atom move = 1 1.5382e-11 Iterations, force evaluations = 3207 6413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95344 | 0.95344 | 0.95344 | 0.0 | 42.14 Neigh | 0.92619 | 0.92619 | 0.92619 | 0.0 | 40.94 Comm | 0.149 | 0.149 | 0.149 | 0.0 | 6.59 Output | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.02 Modify | 0.0034611 | 0.0034611 | 0.0034611 | 0.0 | 0.15 Other | | 0.2298 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3681 Dangerous builds = 3301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463691 -235.19252 -235.19252 259.81246 202.46337 196.81359 380.16042 -235.19252 0 463700 -235.19454 -235.19454 2.8502994 -0.16730666 2.0180374 6.7001675 -235.19454 0 463800 -235.19485 -235.19485 -7.0068167 -6.2710083 -6.2637521 -8.4856896 -235.19485 0 463900 -235.19488 -235.19488 -2.5501447 -5.447282 -5.4392154 3.2360633 -235.19488 0 464000 -235.1949 -235.1949 2.4573101 4.0071476 4.0023144 -0.63753165 -235.1949 0 464100 -235.19492 -235.19492 -4.6082398 -4.0228644 -4.0185176 -5.7833375 -235.19492 0 464200 -235.19493 -235.19493 -1.8790113 -3.9263679 -3.9202812 2.2096152 -235.19493 0 464300 -235.19494 -235.19494 2.4726662 3.4836962 3.4793777 0.45492488 -235.19494 0 464400 -235.19495 -235.19495 -3.2272355 -2.6717197 -2.6690434 -4.3409435 -235.19495 0 464500 -235.19496 -235.19496 -1.4754513 -3.1068149 -3.1018619 1.7823229 -235.19496 0 464600 -235.19497 -235.19497 2.9119472 3.5929828 3.5886328 1.5542261 -235.19497 0 464700 -235.19498 -235.19498 -2.8414776 -2.076881 -2.0751613 -4.3723904 -235.19498 0 464800 -235.19504 -235.19504 2.5396025 7.2887444 7.2745406 -6.9444774 -235.19504 0 464900 -235.19507 -235.19507 -4.7729983 -4.7601275 -3.4209223 -6.1379451 -235.19507 0 465000 -235.19508 -235.19508 -0.15333898 0.04261211 -0.38604544 -0.1165836 -235.19508 0 465100 -235.19508 -235.19508 -0.30365129 0.26318721 -0.28444664 -0.88969444 -235.19508 0 465200 -235.19508 -235.19508 0.038079703 0.046877078 0.030815514 0.036546518 -235.19508 0 465300 -235.19508 -235.19508 0.026752051 0.025179592 0.016633676 0.038442885 -235.19508 0 465400 -235.19508 -235.19508 0.063255654 0.052448804 0.031598283 0.10571987 -235.19508 0 465500 -235.19508 -235.19508 -0.085321748 -0.10537789 -0.093890574 -0.056696777 -235.19508 0 465600 -235.19508 -235.19508 -0.036992981 -0.020658567 -0.025550839 -0.064769537 -235.19508 0 465700 -235.19508 -235.19508 -0.014798669 -0.018747932 -0.012720025 -0.012928051 -235.19508 0 465800 -235.19508 -235.19508 -0.11384654 -0.11543912 -0.14809275 -0.078007751 -235.19508 0 465900 -235.19508 -235.19508 0.01862748 0.017027535 0.020341494 0.018513411 -235.19508 0 466000 -235.19508 -235.19508 6.4707669e-05 3.6549848e-05 3.8068831e-05 0.00011950433 -235.19508 0 466100 -235.19508 -235.19508 -3.7714823e-05 -3.6419203e-05 -3.9066256e-05 -3.765901e-05 -235.19508 0 466157 -235.19508 -235.19508 8.2632033e-09 3.6999709e-07 3.7113206e-07 -7.1633954e-07 -235.19508 0 Loop time of 1.46969 on 1 procs for 2466 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 = -235.192523341 -235.195082446 -235.195082446 Force two-norm initial, final = 1.02273 4.64489e-09 Force max component initial, final = 0.816401 1.53838e-09 Final line search alpha, max atom move = 0.5 7.69192e-10 Iterations, force evaluations = 2466 4932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71409 | 0.71409 | 0.71409 | 0.0 | 48.59 Neigh | 0.49058 | 0.49058 | 0.49058 | 0.0 | 33.38 Comm | 0.091673 | 0.091673 | 0.091673 | 0.0 | 6.24 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.03 Modify | 0.0027647 | 0.0027647 | 0.0027647 | 0.0 | 0.19 Other | | 0.1701 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1948 Dangerous builds = 1752 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466157 -235.19616 -235.19616 211.64182 169.02995 172.8405 293.05502 -235.19616 0 466200 -235.19729 -235.19729 5.6988829 3.6490817 3.6848321 9.7627349 -235.19729 0 466300 -235.19732 -235.19732 -5.9356538 -7.3782887 -7.3392417 -3.0894311 -235.19732 0 466400 -235.19734 -235.19734 -2.3466467 -0.55508195 -0.5810054 -5.9038529 -235.19734 0 466500 -235.19735 -235.19735 3.0523561 1.7121681 1.7302773 5.7146231 -235.19735 0 466600 -235.19744 -235.19744 -3.4898339 -7.7256441 -7.669244 4.9253864 -235.19744 0 466700 -235.19746 -235.19746 0.018871202 0.091585546 -0.095242261 0.060270322 -235.19746 0 466800 -235.19746 -235.19746 -0.14646551 0.010587345 -0.22065874 -0.22932514 -235.19746 0 466900 -235.19746 -235.19746 0.17351325 0.082851333 0.31252781 0.12516061 -235.19746 0 467000 -235.19746 -235.19746 0.0013174256 0.0029628729 -0.040131693 0.041121098 -235.19746 0 467043 -235.19746 -235.19746 -0.0030192623 -0.0079770945 -0.0015260756 0.00044538316 -235.19746 0 Loop time of 0.539108 on 1 procs for 886 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196163541 -235.197460619 -235.197460619 Force two-norm initial, final = 0.819554 2.09085e-05 Force max component initial, final = 0.629557 1.71413e-05 Final line search alpha, max atom move = 1 1.71413e-05 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26187 | 0.26187 | 0.26187 | 0.0 | 48.57 Neigh | 0.18009 | 0.18009 | 0.18009 | 0.0 | 33.41 Comm | 0.033667 | 0.033667 | 0.033667 | 0.0 | 6.24 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.18 Other | | 0.06236 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 723 Dangerous builds = 647 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467043 -235.19857 -235.19857 165.68059 134.52035 134.5621 227.95932 -235.19857 0 467100 -235.19919 -235.19919 -3.2743719 -7.2603099 -7.1528086 4.5900028 -235.19919 0 467200 -235.19923 -235.19923 2.7239258 4.4767714 4.4221319 -0.72712582 -235.19923 0 467300 -235.19925 -235.19925 -4.6295491 -4.030339 -4.0385501 -5.8197583 -235.19925 0 467400 -235.19928 -235.19928 -48.654615 -42.230048 -42.32211 -61.411686 -235.19928 0 467500 -235.19932 -235.19932 -1.7413924 -0.44048605 -4.9140416 0.13035034 -235.19932 0 467600 -235.19933 -235.19933 -0.025709128 0.012101716 0.058177372 -0.14740647 -235.19933 0 467700 -235.19933 -235.19933 0.027037814 0.070678218 -0.031817247 0.042252472 -235.19933 0 467800 -235.19933 -235.19933 -0.0017716595 0.0029113264 -0.020201005 0.0119747 -235.19933 0 467900 -235.19933 -235.19933 0.002984064 0.0096904397 -0.0013945473 0.00065629974 -235.19933 0 467971 -235.19933 -235.19933 -0.0046204874 -0.0048938002 -0.0045395059 -0.004428156 -235.19933 0 Loop time of 0.552575 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198573086 -235.199334747 -235.199334747 Force two-norm initial, final = 0.640708 1.72297e-05 Force max component initial, final = 0.489851 1.0518e-05 Final line search alpha, max atom move = 1 1.0518e-05 Iterations, force evaluations = 928 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26053 | 0.26053 | 0.26053 | 0.0 | 47.15 Neigh | 0.195 | 0.195 | 0.195 | 0.0 | 35.29 Comm | 0.034977 | 0.034977 | 0.034977 | 0.0 | 6.33 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.18 Other | | 0.06094 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 757 Dangerous builds = 694 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467971 -235.20015 -235.20015 105.02716 84.571073 85.872853 144.63755 -235.20015 0 468000 -235.20039 -235.20039 -5.6719728 -5.3750539 -5.3754188 -6.2654456 -235.20039 0 468100 -235.20044 -235.20044 0.088802055 0.2345068 0.2084918 -0.17659243 -235.20044 0 468200 -235.20045 -235.20045 -0.15267274 -0.19709435 -0.13040287 -0.13052099 -235.20045 0 468300 -235.20045 -235.20045 -0.015040632 0.021715878 -0.045236514 -0.02160126 -235.20045 0 468392 -235.20045 -235.20045 -0.010681501 -0.008472062 -0.014879608 -0.0086928322 -235.20045 0 Loop time of 0.189769 on 1 procs for 421 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200152657 -235.200445659 -235.200445659 Force two-norm initial, final = 0.406283 4.41037e-05 Force max component initial, final = 0.310871 3.19842e-05 Final line search alpha, max atom move = 1 3.19842e-05 Iterations, force evaluations = 421 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11866 | 0.11866 | 0.11866 | 0.0 | 62.53 Neigh | 0.032694 | 0.032694 | 0.032694 | 0.0 | 17.23 Comm | 0.010628 | 0.010628 | 0.010628 | 0.0 | 5.60 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.03 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.23 Other | | 0.02729 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 138 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468392 -235.20073 -235.20073 42.930958 33.971384 34.824555 59.996934 -235.20073 0 468400 -235.20077 -235.20077 2.6866128 2.7613071 2.5543005 2.7442308 -235.20077 0 468500 -235.20078 -235.20078 -4.5965314 -1.9375855 -7.3760441 -4.4759647 -235.20078 0 468600 -235.20079 -235.20079 -0.012501439 0.12832283 -0.13951471 -0.026312438 -235.20079 0 468700 -235.20079 -235.20079 0.0072228089 0.013769285 0.0053979379 0.0025012041 -235.20079 0 468722 -235.20079 -235.20079 0.0054165083 0.0045451898 0.004322743 0.007381592 -235.20079 0 Loop time of 0.134629 on 1 procs for 330 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 = -235.200734791 -235.200785156 -235.200785156 Force two-norm initial, final = 0.166738 2.15304e-05 Force max component initial, final = 0.128969 1.58676e-05 Final line search alpha, max atom move = 1 1.58676e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098114 | 0.098114 | 0.098114 | 0.0 | 72.88 Neigh | 0.0070078 | 0.0070078 | 0.0070078 | 0.0 | 5.21 Comm | 0.0067651 | 0.0067651 | 0.0067651 | 0.0 | 5.03 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.05 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.26 Other | | 0.02232 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468722 -235.20069 -235.20069 -12.266234 -9.8085446 -9.8678118 -17.122346 -235.20069 0 468800 -235.2007 -235.2007 -0.11903762 0.28069673 -0.16291482 -0.47489478 -235.2007 0 468900 -235.2007 -235.2007 -0.016762779 -0.01489985 -0.018064589 -0.017323899 -235.2007 0 469000 -235.2007 -235.2007 -0.053705302 -0.052324972 -0.043507437 -0.065283498 -235.2007 0 469100 -235.2007 -235.2007 -5.0965473e-05 2.6706926e-05 -2.0996463e-05 -0.00015860688 -235.2007 0 469200 -235.2007 -235.2007 -6.5690567e-07 -8.9660003e-07 -6.0555195e-07 -4.6856502e-07 -235.2007 0 469300 -235.2007 -235.2007 3.3789422e-07 2.7416273e-07 3.5408046e-07 3.8543948e-07 -235.2007 0 469400 -235.2007 -235.2007 -1.9364863e-08 -3.1485061e-08 -4.6529081e-08 1.9919552e-08 -235.2007 0 469417 -235.2007 -235.2007 4.9930375e-09 3.5385401e-09 3.0857631e-09 8.3548092e-09 -235.2007 0 Loop time of 0.222731 on 1 procs for 695 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 = -235.200693942 -235.200698133 -235.200698133 Force two-norm initial, final = 0.0476359 2.81454e-11 Force max component initial, final = 0.0368079 1.79603e-11 Final line search alpha, max atom move = 1 1.79603e-11 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16889 | 0.16889 | 0.16889 | 0.0 | 75.83 Neigh | 0.0044317 | 0.0044317 | 0.0044317 | 0.0 | 1.99 Comm | 0.010967 | 0.010967 | 0.010967 | 0.0 | 4.92 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.05 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.27 Other | | 0.03773 | | | 16.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469417 -235.19994 -235.19994 -67.886945 -54.376317 -55.676892 -93.607626 -235.19994 0 469500 -235.20002 -235.20002 6.4592475 4.5965037 4.639895 10.141344 -235.20002 0 469600 -235.20004 -235.20004 -3.7449412 -4.7315888 -4.6939549 -1.8092798 -235.20004 0 469700 -235.20005 -235.20005 -0.32562827 -0.29799293 -0.29507394 -0.38381792 -235.20005 0 469800 -235.20006 -235.20006 -0.22900914 -0.14319928 -0.22606673 -0.31776142 -235.20006 0 469900 -235.20006 -235.20006 -0.041173206 0.13342592 -0.24849031 -0.0084552268 -235.20006 0 470000 -235.20006 -235.20006 -0.13822744 -0.054905457 -0.23112067 -0.1286562 -235.20006 0 470100 -235.20006 -235.20006 0.0032687111 0.0058781101 6.3544489e-05 0.0038644787 -235.20006 0 470200 -235.20006 -235.20006 0.0010463254 0.00033531444 0.0013636075 0.0014400542 -235.20006 0 470300 -235.20006 -235.20006 5.8466495e-05 -0.00014079716 0.0011289033 -0.00081270669 -235.20006 0 470400 -235.20006 -235.20006 -4.6479163e-05 -9.351137e-05 0.00039927089 -0.00044519701 -235.20006 0 470457 -235.20006 -235.20006 -8.1100753e-05 -5.5248791e-05 -5.3410442e-05 -0.00013464303 -235.20006 0 Loop time of 0.510395 on 1 procs for 1040 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 = -235.199942522 -235.200064382 -235.200064382 Force two-norm initial, final = 0.262702 3.38152e-07 Force max component initial, final = 0.201226 2.89432e-07 Final line search alpha, max atom move = 1 2.89432e-07 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28764 | 0.28764 | 0.28764 | 0.0 | 56.36 Neigh | 0.12493 | 0.12493 | 0.12493 | 0.0 | 24.48 Comm | 0.029932 | 0.029932 | 0.029932 | 0.0 | 5.86 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.04 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.21 Other | | 0.06663 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 524 Dangerous builds = 483 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470457 -235.19814 -235.19814 -131.87795 -108.42574 -108.33612 -178.87198 -235.19814 0 470500 -235.19834 -235.19834 -11.624507 -4.3582851 -4.5097809 -26.005454 -235.19834 0 470600 -235.19848 -235.19848 9.2625944 7.6901354 7.7028246 12.394823 -235.19848 0 470700 -235.19853 -235.19853 -7.4463932 -9.2997365 -9.2431861 -3.7962571 -235.19853 0 470800 -235.19855 -235.19855 -1.7937168 -0.24467982 -0.27855164 -4.8579189 -235.19855 0 470900 -235.19859 -235.19859 0.32088932 -3.136181 2.0269832 2.0718659 -235.19859 0 471000 -235.1986 -235.1986 -0.13841997 -0.29349213 -0.54753756 0.42576978 -235.1986 0 471100 -235.1986 -235.1986 -0.0863387 -0.17193209 -0.047365744 -0.039718263 -235.1986 0 471200 -235.1986 -235.1986 -0.0082722049 -0.013549916 -0.0072129611 -0.0040537375 -235.1986 0 471300 -235.1986 -235.1986 -0.013883382 -0.023459215 -0.016166638 -0.0020242931 -235.1986 0 471400 -235.1986 -235.1986 -0.0031130302 -0.007168192 -0.006573063 0.0044021644 -235.1986 0 471500 -235.1986 -235.1986 -0.0062370117 -0.0041456301 -0.0091403704 -0.0054250347 -235.1986 0 471600 -235.1986 -235.1986 -7.7713371e-05 -7.5244376e-05 -7.9033622e-05 -7.8862117e-05 -235.1986 0 471700 -235.1986 -235.1986 5.7079441e-08 3.7967563e-07 -3.7185023e-09 -2.047188e-07 -235.1986 0 471796 -235.1986 -235.1986 -1.8834557e-09 -5.6097105e-09 3.0007089e-09 -3.0413655e-09 -235.1986 0 Loop time of 0.681676 on 1 procs for 1339 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 = -235.198144077 -235.198602925 -235.198602925 Force two-norm initial, final = 0.508239 1.96228e-11 Force max component initial, final = 0.384484 1.20563e-11 Final line search alpha, max atom move = 1 1.20563e-11 Iterations, force evaluations = 1339 2678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36589 | 0.36589 | 0.36589 | 0.0 | 53.68 Neigh | 0.18641 | 0.18641 | 0.18641 | 0.0 | 27.35 Comm | 0.041043 | 0.041043 | 0.041043 | 0.0 | 6.02 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.03 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.20 Other | | 0.08675 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 754 Dangerous builds = 708 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471796 -235.19547 -235.19547 -188.77886 -156.42138 -155.25643 -254.65878 -235.19547 0 471800 -235.19562 -235.19562 -9.2680457 -18.437123 -18.4017 9.034686 -235.19562 0 471900 -235.19612 -235.19612 5.4775833 12.105974 11.975747 -7.6489704 -235.19612 0 472000 -235.19626 -235.19626 -7.0620477 -6.0005309 -6.0058272 -9.1797848 -235.19626 0 472100 -235.19631 -235.19631 -2.0840488 -5.6165971 -5.5612459 4.9256965 -235.19631 0 472200 -235.19634 -235.19634 1.9286187 3.3065714 3.2798893 -0.80060449 -235.19634 0 472300 -235.19635 -235.19635 -3.9056388 -3.3086486 -3.3108259 -5.0974418 -235.19635 0 472400 -235.19636 -235.19636 -1.4744934 -3.2282588 -3.1989873 2.0037658 -235.19636 0 472500 -235.19637 -235.19637 19.191172 18.861198 18.826962 19.885358 -235.19637 0 472600 -235.19643 -235.19643 -1.1959594 -0.50183364 -0.50905695 -2.5769877 -235.19643 0 472700 -235.19644 -235.19644 -0.28103307 -0.51510727 -0.30009154 -0.027900388 -235.19644 0 472800 -235.19644 -235.19644 0.48173496 0.49167622 0.6424174 0.31111127 -235.19644 0 472900 -235.19644 -235.19644 -0.053365862 -0.12650906 -0.03075438 -0.0028341449 -235.19644 0 473000 -235.19644 -235.19644 -0.00805895 -0.0020228378 -0.019620104 -0.0025339078 -235.19644 0 473100 -235.19644 -235.19644 -0.0032465523 0.003232859 -0.0056117662 -0.0073607497 -235.19644 0 473200 -235.19644 -235.19644 -0.0027269123 -0.0015235901 -0.00257378 -0.0040833668 -235.19644 0 473225 -235.19644 -235.19644 -5.0203739e-05 -0.00022400789 0.00013161359 -5.8216912e-05 -235.19644 0 Loop time of 0.909446 on 1 procs for 1429 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 = -235.195471374 -235.19644213 -235.19644213 Force two-norm initial, final = 0.726481 1.13386e-06 Force max component initial, final = 0.547295 4.81322e-07 Final line search alpha, max atom move = 0.5 2.40661e-07 Iterations, force evaluations = 1429 2858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4029 | 0.4029 | 0.4029 | 0.0 | 44.30 Neigh | 0.34846 | 0.34846 | 0.34846 | 0.0 | 38.32 Comm | 0.059518 | 0.059518 | 0.059518 | 0.0 | 6.54 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.03 Modify | 0.0014901 | 0.0014901 | 0.0014901 | 0.0 | 0.16 Other | | 0.09682 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 1384 Dangerous builds = 1302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473225 -235.19275 -235.19275 -215.64962 -171.2433 -181.69683 -294.00875 -235.19275 0 473300 -235.1935 -235.1935 -28.578037 -36.625006 -36.711349 -12.397757 -235.1935 0 473400 -235.19383 -235.19383 -7.557663 -3.6005606 -3.5590791 -15.513349 -235.19383 0 473500 -235.19391 -235.19391 7.896053 6.5182524 6.5024621 10.667445 -235.19391 0 473600 -235.19396 -235.19396 5.5553688 5.5847351 5.5836422 5.497729 -235.19396 0 473700 -235.19408 -235.19408 1.0710551 0.52883191 0.55641165 2.1279216 -235.19408 0 473800 -235.1941 -235.1941 -1.7151172 -1.4441236 -2.2434678 -1.4577602 -235.1941 0 473900 -235.1941 -235.1941 -0.066184269 1.3105178 -1.4628593 -0.046211336 -235.1941 0 474000 -235.1941 -235.1941 -0.038440056 -0.083825417 -0.0158353 -0.015659453 -235.1941 0 474100 -235.1941 -235.1941 -0.056570517 -0.086030962 0.0077708173 -0.091451406 -235.1941 0 474200 -235.1941 -235.1941 -0.029033576 -0.066518404 -0.011762244 -0.0088200799 -235.1941 0 474300 -235.1941 -235.1941 0.011330623 -0.039118011 -0.031238986 0.10434887 -235.1941 0 474400 -235.1941 -235.1941 0.0019918306 0.014166931 -0.0019713192 -0.0062201205 -235.1941 0 474500 -235.1941 -235.1941 -0.0075333874 -0.0093677827 -0.0072869382 -0.0059454414 -235.1941 0 474600 -235.1941 -235.1941 0.0055463567 0.0085601625 0.007930113 0.00014879445 -235.1941 0 474658 -235.1941 -235.1941 9.7043989e-06 2.0605073e-05 -1.1863183e-05 2.0371307e-05 -235.1941 0 Loop time of 0.780156 on 1 procs for 1433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.192745192 -235.194102939 -235.194102939 Force two-norm initial, final = 0.831749 7.3219e-07 Force max component initial, final = 0.631708 1.20795e-07 Final line search alpha, max atom move = 0.5 6.03974e-08 Iterations, force evaluations = 1433 2866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40991 | 0.40991 | 0.40991 | 0.0 | 52.54 Neigh | 0.22325 | 0.22325 | 0.22325 | 0.0 | 28.62 Comm | 0.04765 | 0.04765 | 0.04765 | 0.0 | 6.11 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.03 Modify | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 0.20 Other | | 0.09756 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 882 Dangerous builds = 820 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474658 -235.19237 -235.19237 -261.54786 -203.49067 -196.53273 -384.62018 -235.19237 0 474700 -235.19535 -235.19535 -18.342364 -16.300507 -16.574047 -22.152539 -235.19535 0 474800 -235.19551 -235.19551 -5.0265934 -11.564163 -10.814382 7.2987651 -235.19551 0 474900 -235.19562 -235.19562 4.7281843 8.2875192 7.8873771 -1.9903433 -235.19562 0 475000 -235.19569 -235.19569 -9.171474 -7.9429236 -8.1081471 -11.463351 -235.19569 0 475100 -235.19574 -235.19574 -3.0807783 -6.9569079 -6.5000067 4.2145797 -235.19574 0 475200 -235.19578 -235.19578 2.9858483 5.1813866 4.9283792 -1.1522208 -235.19578 0 475300 -235.19581 -235.19581 -6.1532811 -5.3521678 -5.4621976 -7.6454778 -235.19581 0 475400 -235.19595 -235.19595 -2.4572286 -5.0885113 -4.7663616 2.4831872 -235.19595 0 475500 -235.19596 -235.19596 2.4966246 3.4390106 3.3268831 0.72398001 -235.19596 0 475600 -235.19597 -235.19597 -2.7697555 -2.095127 -2.1864704 -4.0276691 -235.19597 0 475700 -235.19598 -235.19598 -1.4156541 -2.7974351 -2.62926 1.1797329 -235.19598 0 475800 -235.19609 -235.19609 -1.9506451 -2.6250398 -2.5524694 -0.67442617 -235.19609 0 475900 -235.19609 -235.19609 1.116812 0.28291986 1.7755982 1.291918 -235.19609 0 476000 -235.19609 -235.19609 -0.030507556 -0.046368194 -0.028405682 -0.01674879 -235.19609 0 476100 -235.19609 -235.19609 -0.035106943 0.23697789 -0.15802452 -0.1842742 -235.19609 0 476200 -235.19609 -235.19609 -1.5224373e-05 -2.2166247e-05 -8.5970844e-06 -1.4909787e-05 -235.19609 0 Loop time of 1.12391 on 1 procs for 1542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.19237365 -235.196090369 -235.196090369 Force two-norm initial, final = 1.03129 1.71302e-07 Force max component initial, final = 0.826154 4.75968e-08 Final line search alpha, max atom move = 0.5 2.37984e-08 Iterations, force evaluations = 1542 3084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45094 | 0.45094 | 0.45094 | 0.0 | 40.12 Neigh | 0.48786 | 0.48786 | 0.48786 | 0.0 | 43.41 Comm | 0.075153 | 0.075153 | 0.075153 | 0.0 | 6.69 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0016487 | 0.0016487 | 0.0016487 | 0.0 | 0.15 Other | | 0.1081 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 2005 Dangerous builds = 1890 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476200 -235.20806 -235.20806 -288.2361 -204.19838 -199.19074 -461.31919 -235.20806 0 476300 -235.21399 -235.21399 7.2906073 5.9439807 6.108753 9.8190882 -235.21399 0 476400 -235.21403 -235.21403 -7.163435 -9.3557843 -9.1135076 -3.0210131 -235.21403 0 476500 -235.21407 -235.21407 -4.5116564 -1.5593516 -1.9018199 -10.073798 -235.21407 0 476600 -235.2141 -235.2141 5.1477088 3.2460104 3.4707476 8.7263685 -235.2141 0 476700 -235.21429 -235.21429 -1.9190889 -0.38560157 -0.56582129 -4.805844 -235.21429 0 476800 -235.2144 -235.2144 -3.18434 -3.1889352 -3.1922104 -3.1718745 -235.2144 0 476900 -235.21442 -235.21442 -0.88972478 0.35079253 -2.1724861 -0.84748081 -235.21442 0 477000 -235.21442 -235.21442 -0.09499632 -0.25790986 0.12251494 -0.14959404 -235.21442 0 477100 -235.21443 -235.21443 0.085991527 0.084905026 0.075678564 0.097390992 -235.21443 0 477200 -235.21443 -235.21443 -0.0063577239 -0.012163496 -0.0046217499 -0.0022879263 -235.21443 0 477300 -235.21443 -235.21443 2.5307979e-06 0.0001153426 -0.00012956194 2.1811731e-05 -235.21443 0 477337 -235.21443 -235.21443 1.0521161e-07 -0.00012153605 5.3769955e-05 6.808173e-05 -235.21443 0 Loop time of 0.700088 on 1 procs for 1137 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208062058 -235.214425039 -235.214425039 Force two-norm initial, final = 1.17379 7.38175e-07 Force max component initial, final = 0.990483 2.60826e-07 Final line search alpha, max atom move = 1 2.60826e-07 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32262 | 0.32262 | 0.32262 | 0.0 | 46.08 Neigh | 0.25524 | 0.25524 | 0.25524 | 0.0 | 36.46 Comm | 0.044699 | 0.044699 | 0.044699 | 0.0 | 6.38 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.17 Other | | 0.07618 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 1074 Dangerous builds = 1008 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477337 -235.24024 -235.24024 -234.82743 -136.05902 -173.42173 -395.00153 -235.24024 0 477400 -235.24388 -235.24388 7.4229838 5.8895725 5.8717666 10.507612 -235.24388 0 477500 -235.24392 -235.24392 -8.1022778 -10.164838 -10.244044 -3.8979516 -235.24392 0 477600 -235.24395 -235.24395 -2.8933838 -1.1932587 -1.1589693 -6.3279236 -235.24395 0 477700 -235.24397 -235.24397 3.4509017 2.0167192 1.9910133 6.3449727 -235.24397 0 477800 -235.24398 -235.24398 -4.6111323 -5.6560951 -5.6974365 -2.4798654 -235.24398 0 477900 -235.244 -235.244 -1.9613372 -0.37776119 -0.34293611 -5.1633143 -235.244 0 478000 -235.24401 -235.24401 2.8362816 1.6008878 1.5782929 5.3296643 -235.24401 0 478100 -235.24402 -235.24402 -3.6302926 -4.5229944 -4.5572129 -1.8106705 -235.24402 0 478200 -235.24403 -235.24403 -1.4189316 -0.064203172 -0.033335654 -4.1592561 -235.24403 0 478300 -235.24404 -235.24404 2.6975885 1.6517671 1.6335425 4.8074558 -235.24404 0 478400 -235.24405 -235.24405 -2.9280306 -3.7290435 -3.7587242 -1.2963239 -235.24405 0 478500 -235.24416 -235.24416 -5.4654871 -5.9173488 -5.9458613 -4.5332512 -235.24416 0 478600 -235.24419 -235.24419 -0.26548029 -0.23298307 -0.1976532 -0.36580459 -235.24419 0 478700 -235.2442 -235.2442 0.060616519 0.058787303 0.06365058 0.059411674 -235.2442 0 478800 -235.2442 -235.2442 0.019355095 0.015672695 0.015447213 0.026945378 -235.2442 0 478900 -235.2442 -235.2442 0.0039311154 0.00025867726 0.0045456425 0.0069890266 -235.2442 0 479000 -235.2442 -235.2442 0.0037351057 -0.0013636843 0.0033680733 0.0092009282 -235.2442 0 479017 -235.2442 -235.2442 -0.01077792 -0.011124691 8.9999951e-06 -0.021218068 -235.2442 0 Loop time of 1.16448 on 1 procs for 1680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.240237111 -235.244199312 -235.244199312 Force two-norm initial, final = 0.97856 6.49455e-05 Force max component initial, final = 0.84767 4.55418e-05 Final line search alpha, max atom move = 1 4.55418e-05 Iterations, force evaluations = 1680 3360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48165 | 0.48165 | 0.48165 | 0.0 | 41.36 Neigh | 0.48857 | 0.48857 | 0.48857 | 0.0 | 41.96 Comm | 0.07726 | 0.07726 | 0.07726 | 0.0 | 6.63 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.0017674 | 0.0017674 | 0.0017674 | 0.0 | 0.15 Other | | 0.115 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 2066 Dangerous builds = 1883 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479017 -235.27188 -235.27188 -195.58725 -106.99777 -154.69658 -325.0674 -235.27188 0 479100 -235.2737 -235.2737 -6.0410361 -14.115128 -15.6374 11.62942 -235.2737 0 479200 -235.27388 -235.27388 5.4498673 9.0840582 9.8076114 -2.5420676 -235.27388 0 479300 -235.27397 -235.27397 -9.9545625 -8.795307 -8.6280724 -12.440308 -235.27397 0 479400 -235.27403 -235.27403 -3.2264077 -6.7094815 -7.4002117 4.4304701 -235.27403 0 479500 -235.27407 -235.27407 2.9115427 4.7558343 5.1361529 -1.157359 -235.27407 0 479600 -235.27409 -235.27409 -5.9017465 -5.2362768 -5.138043 -7.3309198 -235.27409 0 479700 -235.27412 -235.27412 -1.9912188 -4.1534121 -4.5869465 2.7667023 -235.27412 0 479800 -235.27413 -235.27413 2.3745968 3.6215073 3.8823307 -0.38004763 -235.27413 0 479900 -235.27415 -235.27415 -4.1225334 -3.549578 -3.4592098 -5.3588124 -235.27415 0 480000 -235.27416 -235.27416 -1.7451904 -3.4354895 -3.7775247 1.9774431 -235.27416 0 480100 -235.27417 -235.27417 2.4449286 3.2968502 3.4801133 0.55782232 -235.27417 0 480200 -235.27418 -235.27418 -3.0229464 -2.4834431 -2.39339 -4.1920061 -235.27418 0 480300 -235.27419 -235.27419 -1.4011137 -2.7865547 -3.0678093 1.6510231 -235.27419 0 480400 -235.27419 -235.27419 2.856579 3.4392315 3.5715224 1.558983 -235.27419 0 480500 -235.27429 -235.27429 -0.36993457 -0.83630675 -0.93098481 0.65748784 -235.27429 0 480600 -235.27431 -235.27431 0.073746886 0.053457527 0.0503203 0.11746283 -235.27431 0 480700 -235.27431 -235.27431 -0.0064908294 0.12910911 -0.11601845 -0.032563151 -235.27431 0 480800 -235.27431 -235.27431 0.0080991712 -0.06387884 0.025501057 0.062675297 -235.27431 0 480900 -235.27431 -235.27431 0.0039555365 -0.014868664 0.0099533455 0.016781928 -235.27431 0 481000 -235.27431 -235.27431 0.0047783058 0.016512491 -0.00022821876 -0.0019493548 -235.27431 0 481100 -235.27431 -235.27431 0.0018091682 0.0010964756 0.001919319 0.0024117099 -235.27431 0 481200 -235.27431 -235.27431 0.00035189753 0.00027374966 0.00027677509 0.00050516783 -235.27431 0 481300 -235.27431 -235.27431 -1.8718255e-07 2.2978003e-06 1.9108211e-08 -2.8784561e-06 -235.27431 0 Loop time of 1.50274 on 1 procs for 2283 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 = -235.271876038 -235.274311058 -235.274311058 Force two-norm initial, final = 0.811378 9.91113e-09 Force max component initial, final = 0.697321 6.17563e-09 Final line search alpha, max atom move = 0.5 3.08781e-09 Iterations, force evaluations = 2283 4565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64242 | 0.64242 | 0.64242 | 0.0 | 42.75 Neigh | 0.60182 | 0.60182 | 0.60182 | 0.0 | 40.05 Comm | 0.10059 | 0.10059 | 0.10059 | 0.0 | 6.69 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.03 Modify | 0.0024011 | 0.0024011 | 0.0024011 | 0.0 | 0.16 Other | | 0.1551 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 2560 Dangerous builds = 2354 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481300 -235.29646 -235.29646 -171.03018 -90.311778 -142.09239 -280.68639 -235.29646 0 481400 -235.2984 -235.2984 2.3832135 -0.14797715 -1.4155993 8.7132171 -235.2984 0 481500 -235.29846 -235.29846 1.7490362 1.129984 0.8462842 3.2708405 -235.29846 0 481600 -235.29848 -235.29848 0.21139813 -0.40633494 0.97340733 0.067122018 -235.29848 0 481700 -235.29848 -235.29848 -0.001876516 -0.0046925036 -0.0067022128 0.0057651686 -235.29848 0 481800 -235.29848 -235.29848 -0.021494439 -0.028008418 -0.037907826 0.0014329259 -235.29848 0 481900 -235.29848 -235.29848 -0.0078200906 -0.014672824 0.0025582007 -0.011345649 -235.29848 0 482000 -235.29848 -235.29848 -0.0027476139 -0.0046568027 -0.00088391308 -0.0027021257 -235.29848 0 482100 -235.29848 -235.29848 0.0027097206 0.0040388846 0.0024501074 0.0016401697 -235.29848 0 482200 -235.29848 -235.29848 0.00086205294 0.00071030131 0.00087978583 0.00099607167 -235.29848 0 482246 -235.29848 -235.29848 0.00065661677 0.00081957853 0.00038204935 0.00076822242 -235.29848 0 Loop time of 0.422487 on 1 procs for 946 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.296455266 -235.298477867 -235.298477867 Force two-norm initial, final = 0.706354 2.54938e-06 Force max component initial, final = 0.601924 1.75648e-06 Final line search alpha, max atom move = 1 1.75648e-06 Iterations, force evaluations = 946 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26049 | 0.26049 | 0.26049 | 0.0 | 61.66 Neigh | 0.076014 | 0.076014 | 0.076014 | 0.0 | 17.99 Comm | 0.023877 | 0.023877 | 0.023877 | 0.0 | 5.65 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.24 Other | | 0.06093 | | | 14.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 304 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482246 -235.31705 -235.31705 -196.46544 -97.842046 -161.36769 -330.1866 -235.31705 0 482300 -235.31875 -235.31875 -53.691804 -48.657125 -46.336073 -66.082214 -235.31875 0 482400 -235.32006 -235.32006 -17.318344 -29.460782 -39.295903 16.801652 -235.32006 0 482500 -235.32065 -235.32065 10.750003 15.035892 18.734894 -1.5207769 -235.32065 0 482600 -235.32097 -235.32097 -50.926833 -43.686305 -38.549855 -70.544339 -235.32097 0 482700 -235.32117 -235.32117 -7.0245606 -11.668721 -15.841623 6.4366617 -235.32117 0 482800 -235.32127 -235.32127 5.1390869 7.0362534 8.8142971 -0.43328982 -235.32127 0 482900 -235.32135 -235.32135 -9.8557549 -9.064099 -8.549411 -11.953755 -235.32135 0 483000 -235.32141 -235.32141 -4.4419712 -7.2987559 -9.9391382 3.9119807 -235.32141 0 483100 -235.32146 -235.32146 3.467153 4.7087093 5.8992122 -0.2064624 -235.32146 0 483200 -235.32149 -235.32149 -6.9705102 -6.4218125 -6.0571784 -8.4325396 -235.32149 0 483300 -235.32152 -235.32152 -0.83852044 -2.6473186 -4.300701 4.4324583 -235.32152 0 483400 -235.3217 -235.3217 -1.680293 -0.72209996 0.1431802 -4.4619593 -235.3217 0 483500 -235.32171 -235.32171 2.781859 2.0567326 1.4281906 4.8606539 -235.32171 0 483600 -235.32172 -235.32172 -2.8578701 -3.3924087 -3.9473021 -1.2338996 -235.32172 0 483700 -235.32175 -235.32175 9.9761734 11.435745 12.983685 5.5090906 -235.32175 0 483800 -235.32189 -235.32189 -4.5258122 -7.5572981 -1.1656961 -4.8544424 -235.32189 0 483900 -235.32189 -235.32189 -0.1733378 0.46997613 0.0019238711 -0.9919134 -235.32189 0 484000 -235.3219 -235.3219 -0.041644963 -0.10395471 0.0065367791 -0.027516962 -235.3219 0 484100 -235.3219 -235.3219 0.0018857206 -0.0075214987 0.0014722856 0.011706375 -235.3219 0 484106 -235.3219 -235.3219 -0.00076562498 0.00092835658 0.0049556679 -0.0081808994 -235.3219 0 Loop time of 1.35302 on 1 procs for 1860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.317047681 -235.32189571 -235.32189571 Force two-norm initial, final = 0.822925 2.09655e-05 Force max component initial, final = 0.707847 1.75411e-05 Final line search alpha, max atom move = 1 1.75411e-05 Iterations, force evaluations = 1860 3719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53561 | 0.53561 | 0.53561 | 0.0 | 39.59 Neigh | 0.59354 | 0.59354 | 0.59354 | 0.0 | 43.87 Comm | 0.091731 | 0.091731 | 0.091731 | 0.0 | 6.78 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.03 Modify | 0.0019944 | 0.0019944 | 0.0019944 | 0.0 | 0.15 Other | | 0.1298 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2508 Dangerous builds = 2231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484106 -235.34596 -235.34596 -198.06161 -93.149409 -142.62606 -358.40936 -235.34596 0 484200 -235.35348 -235.35348 -11.236697 -11.843835 -12.947298 -8.9189592 -235.35348 0 484300 -235.35354 -235.35354 -2.9991217 -2.6625784 -2.3044162 -4.0303704 -235.35354 0 484400 -235.35355 -235.35355 -1.2472353 -2.0317838 -3.0805512 1.3706292 -235.35355 0 484500 -235.35364 -235.35364 1.6798338 1.7284334 1.2548762 2.0561917 -235.35364 0 484600 -235.35368 -235.35368 -0.50290956 -0.42657511 -1.2744629 0.19230934 -235.35368 0 484700 -235.35368 -235.35368 -0.50556596 0.11971672 -1.3174469 -0.31896771 -235.35368 0 484800 -235.35368 -235.35368 -0.012524584 -0.075159861 -0.021790257 0.059376366 -235.35368 0 484900 -235.35368 -235.35368 0.0051237895 0.0059269852 -0.0037999673 0.013244351 -235.35368 0 485000 -235.35368 -235.35368 8.2212569e-05 0.00010897144 0.00018366221 -4.5995936e-05 -235.35368 0 485100 -235.35368 -235.35368 -3.0548422e-05 -4.6017897e-05 -3.1764774e-05 -1.3862595e-05 -235.35368 0 485200 -235.35368 -235.35368 -1.5717851e-05 -2.3769073e-05 -1.3439811e-05 -9.9446679e-06 -235.35368 0 485235 -235.35368 -235.35368 3.2691148e-06 -1.4025885e-07 2.3410021e-06 7.6066012e-06 -235.35368 0 Loop time of 0.591262 on 1 procs for 1129 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 = -235.345963001 -235.353682073 -235.353682073 Force two-norm initial, final = 0.861565 3.08162e-08 Force max component initial, final = 0.767956 1.63033e-08 Final line search alpha, max atom move = 1 1.63033e-08 Iterations, force evaluations = 1129 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32091 | 0.32091 | 0.32091 | 0.0 | 54.28 Neigh | 0.15558 | 0.15558 | 0.15558 | 0.0 | 26.31 Comm | 0.035726 | 0.035726 | 0.035726 | 0.0 | 6.04 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.03 Modify | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 0.21 Other | | 0.07762 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 644 Dangerous builds = 541 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485235 -235.38663 -235.38663 -135.41478 -78.601614 -40.893381 -286.74934 -235.38663 0 485300 -235.3892 -235.3892 -56.658463 -51.971897 -48.530763 -69.472729 -235.3892 0 485400 -235.39049 -235.39049 -15.646992 -25.251103 -36.50811 14.818236 -235.39049 0 485500 -235.39091 -235.39091 8.2439689 11.125198 14.7199 -1.1131909 -235.39091 0 485600 -235.39109 -235.39109 -13.882442 -12.857558 -11.884679 -16.905088 -235.39109 0 485700 -235.39118 -235.39118 -5.1853327 -8.1541598 -12.014735 4.6128966 -235.39118 0 485800 -235.39124 -235.39124 3.6929809 4.8748694 6.4621227 -0.25804948 -235.39124 0 485900 -235.39128 -235.39128 -7.1620235 -6.6503162 -6.1385423 -8.6972119 -235.39128 0 486000 -235.39136 -235.39136 -5.2943334 -6.000726 -7.0308061 -2.8514682 -235.39136 0 486100 -235.39138 -235.39138 -2.3183757 -1.3219684 -0.063828994 -5.5693296 -235.39138 0 486200 -235.39139 -235.39139 2.9968186 2.1979213 1.2132616 5.5792728 -235.39139 0 486300 -235.3915 -235.3915 1.5112168 1.7096581 2.1813256 0.64266652 -235.3915 0 486400 -235.39158 -235.39158 1.93706 4.1123619 7.0825774 -5.3837593 -235.39158 0 486500 -235.39159 -235.39159 -1.2328512 -0.95438716 -1.2427636 -1.5014028 -235.39159 0 486600 -235.39159 -235.39159 -0.06467562 -0.16196835 0.14322714 -0.17528565 -235.39159 0 486700 -235.39159 -235.39159 0.00456886 0.0027032457 0.0086628909 0.0023404432 -235.39159 0 486800 -235.39159 -235.39159 0.010761626 0.0058413293 0.020159022 0.0062845268 -235.39159 0 486900 -235.39159 -235.39159 0.0067294517 -0.003527446 0.0080929093 0.015622892 -235.39159 0 487000 -235.39159 -235.39159 0.0009356433 -0.012556963 -0.026663806 0.042027699 -235.39159 0 487100 -235.39159 -235.39159 0.00085246943 -0.0013728763 0.0043019435 -0.00037165891 -235.39159 0 487127 -235.39159 -235.39159 -0.0018299985 -0.0021609605 -0.0018407068 -0.0014883281 -235.39159 0 Loop time of 1.19521 on 1 procs for 1892 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 = -235.386634172 -235.391590786 -235.391590786 Force two-norm initial, final = 0.657116 8.79246e-06 Force max component initial, final = 0.61404 4.62499e-06 Final line search alpha, max atom move = 1 4.62499e-06 Iterations, force evaluations = 1892 3784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52428 | 0.52428 | 0.52428 | 0.0 | 43.86 Neigh | 0.46297 | 0.46297 | 0.46297 | 0.0 | 38.74 Comm | 0.078506 | 0.078506 | 0.078506 | 0.0 | 6.57 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.03 Modify | 0.0019996 | 0.0019996 | 0.0019996 | 0.0 | 0.17 Other | | 0.1271 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1888 Dangerous builds = 1674 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487127 -235.41878 -235.41878 -23.315203 -15.524597 47.291741 -101.71275 -235.41878 0 487200 -235.41949 -235.41949 3.9124024 2.808444 1.9131645 7.0155987 -235.41949 0 487300 -235.41951 -235.41951 -3.5197441 -4.1031424 -4.64249 -1.8135999 -235.41951 0 487400 -235.41951 -235.41951 -0.86952281 0.017209798 0.76736534 -3.3931436 -235.41951 0 487500 -235.41954 -235.41954 2.0678501 2.5925147 3.0310442 0.57999134 -235.41954 0 487600 -235.41955 -235.41955 -1.7500635 -1.7106612 -1.8040167 -1.7355127 -235.41955 0 487700 -235.41955 -235.41955 -0.17990367 -0.13269728 -0.20829477 -0.19871897 -235.41955 0 487800 -235.41955 -235.41955 -0.012965705 -0.0088837118 -0.0056853637 -0.02432804 -235.41955 0 487897 -235.41955 -235.41955 0.0030703515 0.0023215445 0.0010799397 0.0058095703 -235.41955 0 Loop time of 0.446609 on 1 procs for 770 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 = -235.418784816 -235.41954649 -235.41954649 Force two-norm initial, final = 0.250432 1.5273e-05 Force max component initial, final = 0.217738 1.24407e-05 Final line search alpha, max atom move = 1 1.24407e-05 Iterations, force evaluations = 770 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21992 | 0.21992 | 0.21992 | 0.0 | 49.24 Neigh | 0.14511 | 0.14511 | 0.14511 | 0.0 | 32.49 Comm | 0.028241 | 0.028241 | 0.028241 | 0.0 | 6.32 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.20 Other | | 0.0523 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 598 Dangerous builds = 534 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487897 -235.4304 -235.4304 59.716752 22.332911 93.727478 63.089868 -235.4304 0 487900 -235.43043 -235.43043 -1.3661364 1.2018781 -3.851533 -1.4487543 -235.43043 0 488000 -235.4305 -235.4305 0.71739195 1.9399389 -0.20867575 0.42091272 -235.4305 0 488100 -235.4305 -235.4305 -0.018734575 -0.046818105 0.029636519 -0.039022137 -235.4305 0 488200 -235.4305 -235.4305 -0.072208527 -0.022459679 -0.13488208 -0.059283825 -235.4305 0 488300 -235.4305 -235.4305 0.022873863 -0.0060638551 0.052297863 0.022387582 -235.4305 0 488400 -235.4305 -235.4305 0.012135632 -0.023896741 0.01437593 0.045927706 -235.4305 0 488500 -235.4305 -235.4305 0.012626808 0.022382951 0.0021652551 0.013332218 -235.4305 0 488600 -235.4305 -235.4305 0.00039283974 -0.0022338766 0.003187218 0.00022517777 -235.4305 0 488700 -235.4305 -235.4305 0.00016374594 0.00064801245 0.00016497827 -0.00032175291 -235.4305 0 488800 -235.4305 -235.4305 -3.1021669e-06 -4.24393e-06 -4.0069239e-06 -1.0556469e-06 -235.4305 0 488900 -235.4305 -235.4305 1.0028905e-06 9.6430963e-07 1.2937074e-06 7.5065432e-07 -235.4305 0 488927 -235.4305 -235.4305 4.4414792e-09 -7.7285286e-08 -4.9734683e-09 9.5583191e-08 -235.4305 0 Loop time of 0.383085 on 1 procs for 1030 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.430395241 -235.430503475 -235.430503475 Force two-norm initial, final = 0.247013 3.65935e-10 Force max component initial, final = 0.20064 2.04636e-10 Final line search alpha, max atom move = 1 2.04636e-10 Iterations, force evaluations = 1030 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28515 | 0.28515 | 0.28515 | 0.0 | 74.43 Neigh | 0.011879 | 0.011879 | 0.011879 | 0.0 | 3.10 Comm | 0.019065 | 0.019065 | 0.019065 | 0.0 | 4.98 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.05 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.30 Other | | 0.06568 | | | 17.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488927 -235.42692 -235.42692 122.95314 53.136711 113.11245 202.61027 -235.42692 0 489000 -235.42839 -235.42839 2.2452391 3.7385719 3.8353157 -0.83817037 -235.42839 0 489100 -235.4284 -235.4284 -4.4254267 -3.8279688 -3.7876241 -5.6606873 -235.4284 0 489200 -235.42842 -235.42842 -1.7699196 -3.5600722 -3.6952741 1.9455876 -235.42842 0 489300 -235.42847 -235.42847 2.1026117 6.0975271 6.3994488 -6.1891407 -235.42847 0 489400 -235.42853 -235.42853 -1.8078123 -0.62891752 -0.49173206 -4.3027872 -235.42853 0 489500 -235.42854 -235.42854 -0.26565535 -0.12768127 -0.36604754 -0.30323723 -235.42854 0 489600 -235.42854 -235.42854 0.044330817 0.082960899 -0.062705692 0.11273724 -235.42854 0 489700 -235.42854 -235.42854 -0.013474803 -0.0098325719 -0.015223853 -0.015367983 -235.42854 0 489760 -235.42854 -235.42854 0.0013596609 0.0013859705 0.0011248464 0.0015681659 -235.42854 0 Loop time of 0.490575 on 1 procs for 833 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 = -235.426922343 -235.428537008 -235.428537008 Force two-norm initial, final = 0.516444 5.85106e-06 Force max component initial, final = 0.433775 3.35695e-06 Final line search alpha, max atom move = 1 3.35695e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2328 | 0.2328 | 0.2328 | 0.0 | 47.45 Neigh | 0.16982 | 0.16982 | 0.16982 | 0.0 | 34.62 Comm | 0.031429 | 0.031429 | 0.031429 | 0.0 | 6.41 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.19 Other | | 0.05545 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 710 Dangerous builds = 620 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489760 -235.41957 -235.41957 154.63806 74.036258 117.87406 272.00387 -235.41957 0 489800 -235.42227 -235.42227 -4.5821964 -6.8266186 -5.6450884 -1.2748821 -235.42227 0 489900 -235.42231 -235.42231 -2.3525653 -0.97610366 -1.0110007 -5.0705916 -235.42231 0 490000 -235.42239 -235.42239 -3.1607117 -3.9853831 -3.9562758 -1.5404761 -235.42239 0 490100 -235.4224 -235.4224 -1.926706 0.68905253 0.61423655 -7.0834071 -235.4224 0 490200 -235.42247 -235.42247 -0.41807178 -0.38722453 -0.38741246 -0.47957836 -235.42247 0 490300 -235.42248 -235.42248 -0.50925381 0.22398657 -0.24469854 -1.5070495 -235.42248 0 490400 -235.42248 -235.42248 -0.031720034 0.25155331 -0.23091593 -0.11579748 -235.42248 0 490500 -235.42248 -235.42248 -0.0041821513 -0.003070467 -0.011223757 0.0017477704 -235.42248 0 490600 -235.42248 -235.42248 -0.0058294472 -0.0018618723 -0.012255475 -0.0033709944 -235.42248 0 490700 -235.42248 -235.42248 -0.001508783 8.2035704e-05 -0.0044692681 -0.00013911671 -235.42248 0 490736 -235.42248 -235.42248 -0.0061744233 -0.0077270652 -0.0082314373 -0.0025647674 -235.42248 0 Loop time of 0.509963 on 1 procs for 976 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 = -235.419566449 -235.422478897 -235.422478897 Force two-norm initial, final = 0.664639 2.79138e-05 Force max component initial, final = 0.58248 1.76316e-05 Final line search alpha, max atom move = 1 1.76316e-05 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25441 | 0.25441 | 0.25441 | 0.0 | 49.89 Neigh | 0.16307 | 0.16307 | 0.16307 | 0.0 | 31.98 Comm | 0.031908 | 0.031908 | 0.031908 | 0.0 | 6.26 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.04 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.19 Other | | 0.05943 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 688 Dangerous builds = 604 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490736 -235.40104 -235.40104 23.780407 6.938814 -18.773521 83.175927 -235.40104 0 490800 -235.40139 -235.40139 1.0244547 -0.70432353 -0.82957905 4.6072666 -235.40139 0 490900 -235.40142 -235.40142 1.7448886 1.3791819 1.1336436 2.7218402 -235.40142 0 491000 -235.40142 -235.40142 0.20599707 -0.047809279 0.30569791 0.36010258 -235.40142 0 491100 -235.40142 -235.40142 -0.0049516001 -0.029643976 0.065438656 -0.05064948 -235.40142 0 491200 -235.40142 -235.40142 -0.0715113 -0.064618046 -0.090378188 -0.059537665 -235.40142 0 491300 -235.40142 -235.40142 -0.013255331 -0.032846703 -0.00056599316 -0.0063532978 -235.40142 0 491400 -235.40142 -235.40142 -0.0067249234 0.0038131215 -0.015659593 -0.0083282988 -235.40142 0 491500 -235.40142 -235.40142 -9.9598323e-05 0.00024842123 -2.8243839e-05 -0.00051897236 -235.40142 0 491600 -235.40142 -235.40142 -8.7039976e-07 -9.4906755e-07 -5.0555694e-06 3.3934376e-06 -235.40142 0 491700 -235.40142 -235.40142 -4.1486575e-07 1.8084231e-07 -5.2453388e-07 -9.0090567e-07 -235.40142 0 491800 -235.40142 -235.40142 -1.5732918e-08 -3.478002e-09 -4.3061103e-09 -3.9414641e-08 -235.40142 0 491900 -235.40142 -235.40142 -4.1761394e-10 -1.1457302e-09 -6.718253e-10 5.6471366e-10 -235.40142 0 491905 -235.40142 -235.40142 2.824466e-09 3.8669427e-09 -4.5390119e-11 4.6518453e-09 -235.40142 0 Loop time of 0.468856 on 1 procs for 1169 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.401039772 -235.401424117 -235.401424117 Force two-norm initial, final = 0.188489 1.33032e-11 Force max component initial, final = 0.178167 9.96228e-12 Final line search alpha, max atom move = 1 9.96228e-12 Iterations, force evaluations = 1169 2337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31863 | 0.31863 | 0.31863 | 0.0 | 67.96 Neigh | 0.049404 | 0.049404 | 0.049404 | 0.0 | 10.54 Comm | 0.024898 | 0.024898 | 0.024898 | 0.0 | 5.31 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.05 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.28 Other | | 0.0744 | | | 15.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 200 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491905 -235.38921 -235.38921 141.01835 60.823775 120.85994 241.37134 -235.38921 0 492000 -235.39081 -235.39081 2.2731887 3.3648974 3.2821237 0.1725451 -235.39081 0 492100 -235.39082 -235.39082 -3.1838896 -2.6333234 -2.6445782 -4.2737673 -235.39082 0 492200 -235.39083 -235.39083 -1.3909704 -2.9821949 -2.8714618 1.6807454 -235.39083 0 492300 -235.3909 -235.3909 2.7535462 1.8582542 3.2279091 3.1744752 -235.3909 0 492400 -235.39092 -235.39092 -1.2311323 -1.673962 -2.692326 0.6728912 -235.39092 0 492500 -235.39093 -235.39093 -0.000411633 0.017108728 -0.0051639208 -0.013179706 -235.39093 0 492600 -235.39093 -235.39093 0.026147574 0.041942423 0.041252968 -0.0047526696 -235.39093 0 492700 -235.39093 -235.39093 0.00091499866 -0.0032847951 0.0087617613 -0.0027319702 -235.39093 0 492731 -235.39093 -235.39093 -0.0089938817 -0.0086800959 -0.0181294 -0.00017214948 -235.39093 0 Loop time of 0.468064 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.3892087 -235.390925724 -235.390925724 Force two-norm initial, final = 0.599928 4.40314e-05 Force max component initial, final = 0.517047 3.88374e-05 Final line search alpha, max atom move = 1 3.88374e-05 Iterations, force evaluations = 826 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23311 | 0.23311 | 0.23311 | 0.0 | 49.80 Neigh | 0.14904 | 0.14904 | 0.14904 | 0.0 | 31.84 Comm | 0.029407 | 0.029407 | 0.029407 | 0.0 | 6.28 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.19 Other | | 0.05548 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 622 Dangerous builds = 541 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492731 -235.37135 -235.37135 96.527636 12.719661 100.30265 176.5606 -235.37135 0 492800 -235.3721 -235.3721 -5.2808438 -4.5787281 -4.6803683 -6.583435 -235.3721 0 492900 -235.37211 -235.37211 -1.8794065 -4.1785196 -3.6450022 2.1853022 -235.37211 0 493000 -235.37212 -235.37212 2.2925021 3.4034061 3.1380075 0.33609271 -235.37212 0 493100 -235.37217 -235.37217 -3.674572 -4.2228366 -4.0041488 -2.7967307 -235.37217 0 493200 -235.37219 -235.37219 3.2736974 1.3968222 1.6618739 6.7623962 -235.37219 0 493300 -235.3722 -235.3722 -0.7051186 -0.82778647 -0.55724335 -0.73032599 -235.3722 0 493400 -235.3722 -235.3722 0.0039510611 -0.018086086 0.066053647 -0.036114377 -235.3722 0 493500 -235.3722 -235.3722 0.021421194 0.028338263 0.0024196413 0.033505677 -235.3722 0 493600 -235.3722 -235.3722 0.0057392688 -0.00327523 0.010306638 0.010186398 -235.3722 0 493700 -235.3722 -235.3722 0.00051590269 -0.00010140776 -0.00041798613 0.002067102 -235.3722 0 493800 -235.3722 -235.3722 -0.00046860166 -0.0020947365 -0.0013107321 0.0019996636 -235.3722 0 493900 -235.3722 -235.3722 2.7569848e-06 3.0552571e-06 2.36875e-06 2.8469474e-06 -235.3722 0 493905 -235.3722 -235.3722 -5.7649595e-07 8.1159136e-08 -1.3061839e-06 -5.0446306e-07 -235.3722 0 Loop time of 0.625098 on 1 procs for 1174 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.371353074 -235.372201218 -235.372201218 Force two-norm initial, final = 0.440731 6.83208e-09 Force max component initial, final = 0.378312 2.79839e-09 Final line search alpha, max atom move = 0.5 1.39919e-09 Iterations, force evaluations = 1174 2347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34431 | 0.34431 | 0.34431 | 0.0 | 55.08 Neigh | 0.16114 | 0.16114 | 0.16114 | 0.0 | 25.78 Comm | 0.036949 | 0.036949 | 0.036949 | 0.0 | 5.91 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.21 Other | | 0.08124 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 663 Dangerous builds = 578 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493905 -235.34386 -235.34386 56.353451 -29.813838 62.099645 136.77455 -235.34386 0 494000 -235.34445 -235.34445 -2.1535214 -2.1782214 -2.1460396 -2.1363032 -235.34445 0 494100 -235.34446 -235.34446 0.1560518 0.41301221 0.20711435 -0.15197117 -235.34446 0 494200 -235.34446 -235.34446 0.014421577 -0.069066403 0.12886847 -0.016537339 -235.34446 0 494300 -235.34446 -235.34446 0.043376521 0.044568742 0.043949853 0.041610968 -235.34446 0 494400 -235.34446 -235.34446 -0.0013005442 0.0013023951 -0.00027969646 -0.0049243313 -235.34446 0 494500 -235.34446 -235.34446 -0.0023596366 0.015527178 -0.010524877 -0.012081211 -235.34446 0 494600 -235.34446 -235.34446 -0.00036094912 -0.00092852974 0.0011315569 -0.0012858746 -235.34446 0 494700 -235.34446 -235.34446 -0.013084115 -0.013434043 -0.013384894 -0.012433409 -235.34446 0 494774 -235.34446 -235.34446 -0.0002793463 -0.0002893185 -0.0002781961 -0.0002705243 -235.34446 0 Loop time of 0.339423 on 1 procs for 869 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.343862507 -235.344458909 -235.344458909 Force two-norm initial, final = 0.332835 1.03916e-06 Force max component initial, final = 0.293115 6.20344e-07 Final line search alpha, max atom move = 1 6.20344e-07 Iterations, force evaluations = 869 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2318 | 0.2318 | 0.2318 | 0.0 | 68.29 Neigh | 0.033585 | 0.033585 | 0.033585 | 0.0 | 9.89 Comm | 0.018276 | 0.018276 | 0.018276 | 0.0 | 5.38 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.04 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.27 Other | | 0.05472 | | | 16.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 140 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494774 -235.31142 -235.31142 55.75861 -23.72267 37.474194 153.52431 -235.31142 0 494800 -235.31209 -235.31209 -9.4741111 -20.187925 -14.167261 5.9328519 -235.31209 0 494900 -235.31219 -235.31219 3.9984863 6.6429405 5.378892 -0.026373641 -235.31219 0 495000 -235.31223 -235.31223 -5.3518509 -4.61538 -4.919323 -6.5208497 -235.31223 0 495100 -235.31224 -235.31224 -1.8488442 -4.357754 -3.1939497 2.0051711 -235.31224 0 495200 -235.31225 -235.31225 2.4522626 3.5360855 3.0221686 0.79853377 -235.31225 0 495300 -235.31226 -235.31226 -2.6559702 -1.7523972 -2.1462377 -4.0692758 -235.31226 0 495400 -235.31229 -235.31229 -3.4140416 -0.11321535 -1.5719668 -8.5569426 -235.31229 0 495500 -235.3123 -235.3123 -1.3448299 4.2468538 -8.2124376 -0.068905888 -235.3123 0 495600 -235.31231 -235.31231 -0.23092014 -0.20903175 -0.19362429 -0.29010437 -235.31231 0 495700 -235.31231 -235.31231 -0.071544324 -0.13039438 -0.049324819 -0.034913774 -235.31231 0 495800 -235.31231 -235.31231 -0.0014393144 -0.0064760637 -0.0038907332 0.0060488537 -235.31231 0 495900 -235.31231 -235.31231 -0.00039204202 -0.00037808475 -0.00032642381 -0.0004716175 -235.31231 0 495912 -235.31231 -235.31231 -3.4309255e-05 -8.0409941e-05 -0.0001815326 0.00015901477 -235.31231 0 Loop time of 0.698268 on 1 procs for 1138 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.311418232 -235.312307805 -235.312307805 Force two-norm initial, final = 0.349576 5.54639e-07 Force max component initial, final = 0.329042 3.891e-07 Final line search alpha, max atom move = 1 3.891e-07 Iterations, force evaluations = 1138 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32115 | 0.32115 | 0.32115 | 0.0 | 45.99 Neigh | 0.25314 | 0.25314 | 0.25314 | 0.0 | 36.25 Comm | 0.045294 | 0.045294 | 0.045294 | 0.0 | 6.49 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.03 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.17 Other | | 0.07726 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 1046 Dangerous builds = 926 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495912 -235.28333 -235.28333 98.26896 48.064155 30.693479 216.04925 -235.28333 0 496000 -235.28526 -235.28526 3.2264189 5.3110245 4.3921456 -0.023913454 -235.28526 0 496100 -235.28528 -235.28528 -5.5165855 -4.7544383 -5.0842691 -6.7110491 -235.28528 0 496200 -235.2853 -235.2853 -2.0798797 -4.9273177 -3.6683299 2.3560085 -235.2853 0 496300 -235.28537 -235.28537 -0.99696934 -0.64302861 -0.79697764 -1.5509018 -235.28537 0 496400 -235.28542 -235.28542 -0.23713753 -0.24389536 -1.5828191 1.1153019 -235.28542 0 496500 -235.28542 -235.28542 0.028211115 0.1068583 0.11994769 -0.14217264 -235.28542 0 496600 -235.28542 -235.28542 0.045155593 0.11645501 -0.00052660223 0.01953837 -235.28542 0 496700 -235.28542 -235.28542 -0.0069299545 -0.0033143341 -0.0039564108 -0.013519119 -235.28542 0 496800 -235.28542 -235.28542 -0.020310791 -0.011722741 -0.026138775 -0.023070858 -235.28542 0 496900 -235.28542 -235.28542 -0.0029270743 -0.0040194719 0.0017789518 -0.0065407027 -235.28542 0 497000 -235.28542 -235.28542 -0.0043275568 0.001119334 -0.0091362537 -0.0049657506 -235.28542 0 497100 -235.28542 -235.28542 -0.0099867304 -0.003983314 -0.018883062 -0.0070938158 -235.28542 0 497200 -235.28542 -235.28542 -0.0051689109 -0.0064133837 -0.0034783008 -0.0056150483 -235.28542 0 497300 -235.28542 -235.28542 -0.00044357278 -0.00077220621 -0.0001010089 -0.00045750324 -235.28542 0 497380 -235.28542 -235.28542 5.4652015e-08 -1.6547474e-06 3.1316332e-06 -1.3129298e-06 -235.28542 0 Loop time of 0.730082 on 1 procs for 1468 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.283326279 -235.285423395 -235.285423395 Force two-norm initial, final = 0.490029 2.23705e-08 Force max component initial, final = 0.463093 6.71659e-09 Final line search alpha, max atom move = 0.5 3.3583e-09 Iterations, force evaluations = 1468 2935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41473 | 0.41473 | 0.41473 | 0.0 | 56.81 Neigh | 0.17145 | 0.17145 | 0.17145 | 0.0 | 23.48 Comm | 0.04298 | 0.04298 | 0.04298 | 0.0 | 5.89 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.03 Modify | 0.0015886 | 0.0015886 | 0.0015886 | 0.0 | 0.22 Other | | 0.0991 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5855 Ave neighs/atom = 50.4741 Neighbor list builds = 689 Dangerous builds = 603 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497380 -235.27124 -235.27124 122.53576 111.57982 21.89878 234.1287 -235.27124 0 497400 -235.2731 -235.2731 59.431666 30.395407 30.876994 117.0226 -235.2731 0 497500 -235.27351 -235.27351 7.1454464 11.67797 10.398774 -0.64040526 -235.27351 0 497600 -235.27362 -235.27362 -10.082849 -8.9176125 -9.2866463 -12.044288 -235.27362 0 497700 -235.27367 -235.27367 -3.681731 -7.8645002 -6.8452303 3.6645377 -235.27367 0 497800 -235.2737 -235.2737 2.6567928 4.4647993 4.0197708 -0.5141917 -235.2737 0 497900 -235.27372 -235.27372 -4.9207819 -4.2335296 -4.4231328 -6.1056831 -235.27372 0 498000 -235.27374 -235.27374 -1.9155925 -4.2297908 -3.6793436 2.1623568 -235.27374 0 498100 -235.27375 -235.27375 2.3539137 3.5064123 3.2344936 0.32083506 -235.27375 0 498200 -235.27376 -235.27376 -3.129983 -2.4887791 -2.65487 -4.2462997 -235.27376 0 498300 -235.27377 -235.27377 -1.414582 -3.1225421 -2.7206291 1.5994252 -235.27377 0 498400 -235.27377 -235.27377 2.9526541 3.6215056 3.4709022 1.7655543 -235.27377 0 498500 -235.27385 -235.27385 0.058439404 -0.32138678 0.37694573 0.11975926 -235.27385 0 498600 -235.27386 -235.27386 0.14033051 0.88489406 -0.35745331 -0.10644922 -235.27386 0 498700 -235.27386 -235.27386 -0.13514234 -0.10955973 -0.14222315 -0.15364413 -235.27386 0 498800 -235.27386 -235.27386 -0.021346787 0.037179379 -0.0020933657 -0.099126374 -235.27386 0 498900 -235.27386 -235.27386 -0.09115302 -0.07225893 -0.099939847 -0.10126028 -235.27386 0 499000 -235.27386 -235.27386 -0.004316847 0.0015461748 -0.0069027632 -0.0075939526 -235.27386 0 499100 -235.27386 -235.27386 -0.0050711658 -0.0019183447 -0.014502423 0.0012072702 -235.27386 0 499200 -235.27386 -235.27386 0.0071949677 0.009417537 0.0098151889 0.0023521771 -235.27386 0 499300 -235.27386 -235.27386 -0.0013602133 -0.0052261741 -0.0026864914 0.0038320257 -235.27386 0 499400 -235.27386 -235.27386 -0.00016315124 0.0021508519 7.8984975e-05 -0.0027192906 -235.27386 0 499435 -235.27386 -235.27386 4.1120106e-05 0.00086078903 0.00066449059 -0.0014019193 -235.27386 0 Loop time of 1.27056 on 1 procs for 2055 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 = -235.271235789 -235.273858931 -235.273858931 Force two-norm initial, final = 0.569429 3.86562e-06 Force max component initial, final = 0.501944 3.00521e-06 Final line search alpha, max atom move = 1 3.00521e-06 Iterations, force evaluations = 2055 4109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58997 | 0.58997 | 0.58997 | 0.0 | 46.43 Neigh | 0.45408 | 0.45408 | 0.45408 | 0.0 | 35.74 Comm | 0.08187 | 0.08187 | 0.08187 | 0.0 | 6.44 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.03 Modify | 0.0021701 | 0.0021701 | 0.0021701 | 0.0 | 0.17 Other | | 0.1421 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 1865 Dangerous builds = 1655 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499435 -235.27223 -235.27223 32.196536 21.31959 7.3533574 67.916661 -235.27223 0 499500 -235.27237 -235.27237 3.3146267 5.5983698 5.2560096 -0.91049937 -235.27237 0 499600 -235.27239 -235.27239 -3.6144474 -3.0042337 -3.0977744 -4.7413341 -235.27239 0 499700 -235.2724 -235.2724 -0.89453924 -3.5518842 -3.1966633 4.0649297 -235.2724 0 499800 -235.27241 -235.27241 -0.78569423 -0.49228506 -0.48550209 -1.3792956 -235.27241 0 499900 -235.27241 -235.27241 1.0383408 1.2227597 0.95903691 0.93322577 -235.27241 0 500000 -235.27241 -235.27241 0.027096676 0.0016264568 0.028090763 0.051572809 -235.27241 0 500100 -235.27241 -235.27241 0.030501313 0.050321215 -0.0032702149 0.044452938 -235.27241 0 500200 -235.27241 -235.27241 0.03079653 -0.024186393 0.10320831 0.013367667 -235.27241 0 500300 -235.27241 -235.27241 0.034434498 0.05113092 0.011712241 0.040460335 -235.27241 0 500400 -235.27241 -235.27241 0.0079543985 0.0072574729 0.017338683 -0.00073296039 -235.27241 0 500500 -235.27241 -235.27241 -0.00038091385 -0.00010505691 -0.0012140976 0.00017641292 -235.27241 0 500600 -235.27241 -235.27241 0.00011620227 9.4641397e-05 0.00014202947 0.00011193593 -235.27241 0 500700 -235.27241 -235.27241 9.7357143e-08 1.9329779e-07 -5.1402382e-07 6.1279745e-07 -235.27241 0 500800 -235.27241 -235.27241 5.3396948e-09 -1.2096672e-08 1.5018362e-08 1.3097394e-08 -235.27241 0 500802 -235.27241 -235.27241 3.0508225e-09 -3.859549e-09 3.9654827e-09 9.046534e-09 -235.27241 0 Loop time of 0.628879 on 1 procs for 1367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.272225404 -235.272413399 -235.272413399 Force two-norm initial, final = 0.156804 2.56827e-11 Force max component initial, final = 0.145641 1.93981e-11 Final line search alpha, max atom move = 1 1.93981e-11 Iterations, force evaluations = 1367 2733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38126 | 0.38126 | 0.38126 | 0.0 | 60.63 Neigh | 0.11984 | 0.11984 | 0.11984 | 0.0 | 19.06 Comm | 0.036201 | 0.036201 | 0.036201 | 0.0 | 5.76 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.04 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.23 Other | | 0.08989 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 480 Dangerous builds = 429 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500802 -235.27218 -235.27218 2.8481718 -0.47648548 1.1865079 7.8344929 -235.27218 0 500900 -235.27219 -235.27219 -0.15242351 -0.099754094 -0.19338683 -0.1641296 -235.27219 0 501000 -235.27219 -235.27219 -0.0081387434 -0.015794872 -0.0018730266 -0.0067483316 -235.27219 0 501100 -235.27219 -235.27219 -0.022995305 -0.040512058 -0.00042357827 -0.028050279 -235.27219 0 501200 -235.27219 -235.27219 -0.00057236462 -0.00096294085 -0.00090709398 0.00015294096 -235.27219 0 501300 -235.27219 -235.27219 -1.4607612e-06 -7.8800394e-06 8.1332542e-06 -4.6354984e-06 -235.27219 0 501400 -235.27219 -235.27219 1.8497047e-06 1.9949968e-06 1.9195273e-06 1.63459e-06 -235.27219 0 501460 -235.27219 -235.27219 3.215034e-08 2.7579632e-08 3.255867e-08 3.6312717e-08 -235.27219 0 Loop time of 0.2248 on 1 procs for 658 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.272183608 -235.272186037 -235.272186037 Force two-norm initial, final = 0.0174016 1.30046e-10 Force max component initial, final = 0.0168012 7.7872e-11 Final line search alpha, max atom move = 1 7.7872e-11 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17228 | 0.17228 | 0.17228 | 0.0 | 76.64 Neigh | 0.0015907 | 0.0015907 | 0.0015907 | 0.0 | 0.71 Comm | 0.010885 | 0.010885 | 0.010885 | 0.0 | 4.84 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.04 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.29 Other | | 0.03931 | | | 17.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501460 -235.27282 -235.27282 -7.9529811 1.6277277 -3.2725783 -22.214093 -235.27282 0 501500 -235.27284 -235.27284 -0.96108248 -1.0281637 -0.93764227 -0.91744148 -235.27284 0 501600 -235.27284 -235.27284 -0.21491668 -0.42899826 -0.13188386 -0.083867924 -235.27284 0 501700 -235.27284 -235.27284 -0.012865004 -0.03490647 -0.0033618502 -0.00032669181 -235.27284 0 501800 -235.27284 -235.27284 -0.0092330244 -0.011521919 -0.011448034 -0.0047291207 -235.27284 0 501900 -235.27284 -235.27284 0.0011821517 0.0015921428 0.0020658372 -0.00011152481 -235.27284 0 502000 -235.27284 -235.27284 0.0052090597 0.0050347943 0.0052253927 0.0053669922 -235.27284 0 502034 -235.27284 -235.27284 0.00011172271 0.0001547701 0.00022142575 -4.1027711e-05 -235.27284 0 Loop time of 0.229046 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 = -235.272822924 -235.272842878 -235.272842878 Force two-norm initial, final = 0.0493557 6.3054e-07 Force max component initial, final = 0.0476387 4.74842e-07 Final line search alpha, max atom move = 1 4.74842e-07 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.171 | 0.171 | 0.171 | 0.0 | 74.66 Neigh | 0.0065629 | 0.0065629 | 0.0065629 | 0.0 | 2.87 Comm | 0.011264 | 0.011264 | 0.011264 | 0.0 | 4.92 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.05 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.29 Other | | 0.03944 | | | 17.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 25 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502034 -235.2764 -235.2764 -68.73982 -61.806066 -9.8436184 -134.56978 -235.2764 0 502100 -235.27693 -235.27693 -13.674316 -2.9730431 -6.1646631 -31.885242 -235.27693 0 502200 -235.27718 -235.27718 9.2437981 3.8849226 5.7542664 18.092205 -235.27718 0 502300 -235.27725 -235.27725 -8.715087 -11.308894 -10.397795 -4.4385724 -235.27725 0 502400 -235.27729 -235.27729 -3.7644591 -1.6341996 -2.3654556 -7.2937221 -235.27729 0 502500 -235.27737 -235.27737 -6.5029125 -4.9470396 -10.84337 -3.7183276 -235.27737 0 502600 -235.27737 -235.27737 0.11743057 0.10278354 0.16262128 0.086886902 -235.27737 0 502700 -235.27737 -235.27737 -0.082426118 0.0015239315 -0.11543887 -0.13336342 -235.27737 0 502800 -235.27737 -235.27737 -0.023345385 -0.04740712 -0.016170647 -0.0064583864 -235.27737 0 502900 -235.27737 -235.27737 -0.012406621 -0.015778358 0.0069120644 -0.028353571 -235.27737 0 503000 -235.27737 -235.27737 -0.004782598 0.0058004896 -0.010147392 -0.010000892 -235.27737 0 503100 -235.27737 -235.27737 -0.0015920374 -0.0019513731 0.0018907383 -0.0047154774 -235.27737 0 503194 -235.27737 -235.27737 0.0019144211 0.0019236327 0.0018846529 0.0019349777 -235.27737 0 Loop time of 0.612664 on 1 procs for 1160 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.276396278 -235.277373842 -235.277373842 Force two-norm initial, final = 0.324812 7.13252e-06 Force max component initial, final = 0.288585 4.14991e-06 Final line search alpha, max atom move = 1 4.14991e-06 Iterations, force evaluations = 1160 2319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33002 | 0.33002 | 0.33002 | 0.0 | 53.87 Neigh | 0.16745 | 0.16745 | 0.16745 | 0.0 | 27.33 Comm | 0.03658 | 0.03658 | 0.03658 | 0.0 | 5.97 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.20 Other | | 0.07719 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 684 Dangerous builds = 601 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503194 -235.29425 -235.29425 -117.24774 -97.206694 -18.834935 -235.70158 -235.29425 0 503200 -235.29461 -235.29461 -51.361455 -13.777208 -12.329758 -127.9774 -235.29461 0 503300 -235.29628 -235.29628 21.964815 7.3565913 13.637856 44.899998 -235.29628 0 503400 -235.2967 -235.2967 -19.075925 -25.236908 -22.352559 -9.6383085 -235.2967 0 503500 -235.29683 -235.29683 -5.3412394 -0.7006729 -2.7388175 -12.584228 -235.29683 0 503600 -235.29689 -235.29689 4.9404277 1.4405074 3.0185644 10.362211 -235.29689 0 503700 -235.29693 -235.29693 -6.7162278 -8.9055631 -7.8676368 -3.3754834 -235.29693 0 503800 -235.29695 -235.29695 -2.6435566 -0.2470988 -1.3301016 -6.3534694 -235.29695 0 503900 -235.29697 -235.29697 15.757349 14.484295 14.996311 17.791441 -235.29697 0 504000 -235.29709 -235.29709 -6.6246899 -8.3579719 -4.5910241 -6.9250737 -235.29709 0 504100 -235.2971 -235.2971 0.36905103 0.27010813 -0.96676866 1.8038136 -235.2971 0 504200 -235.2971 -235.2971 0.085408506 0.099127478 0.16445798 -0.0073599447 -235.2971 0 504300 -235.2971 -235.2971 -0.0030955819 0.0096149478 -0.033345855 0.014444161 -235.2971 0 504400 -235.2971 -235.2971 0.0086082766 0.0058242725 0.01148621 0.0085143468 -235.2971 0 504471 -235.2971 -235.2971 -0.0064633914 0.0040515746 -0.011356016 -0.012085733 -235.2971 0 Loop time of 0.842777 on 1 procs for 1277 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 = -235.294254915 -235.297101471 -235.297101471 Force two-norm initial, final = 0.559966 4.71404e-05 Force max component initial, final = 0.505385 2.59178e-05 Final line search alpha, max atom move = 1 2.59178e-05 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36757 | 0.36757 | 0.36757 | 0.0 | 43.61 Neigh | 0.33008 | 0.33008 | 0.33008 | 0.0 | 39.17 Comm | 0.054973 | 0.054973 | 0.054973 | 0.0 | 6.52 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.17 Other | | 0.08854 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1298 Dangerous builds = 1157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504471 -235.32654 -235.32654 -77.218902 -18.538178 -26.147601 -186.97093 -235.32654 0 504500 -235.32712 -235.32712 -42.568025 -37.094327 -38.750852 -51.858898 -235.32712 0 504600 -235.32771 -235.32771 -8.9228351 -20.635642 -15.804894 9.6720306 -235.32771 0 504700 -235.32785 -235.32785 4.3096192 7.5564061 6.1964006 -0.82394913 -235.32785 0 504800 -235.32789 -235.32789 -6.3791856 -5.5336875 -5.8231729 -7.7806965 -235.32789 0 504900 -235.32798 -235.32798 -1.1560232 -1.5749955 -1.1292382 -0.76383588 -235.32798 0 505000 -235.328 -235.328 -2.7608032 -2.6937137 -4.2018213 -1.3868747 -235.328 0 505100 -235.32801 -235.32801 0.80272411 1.0899971 0.68315695 0.63501832 -235.32801 0 505200 -235.32801 -235.32801 -0.08678819 -0.20066942 -0.062288095 0.0025929415 -235.32801 0 505300 -235.32801 -235.32801 -0.00028960241 0.00076493313 -0.00022472807 -0.0014090123 -235.32801 0 505308 -235.32801 -235.32801 -0.018539988 -0.019394656 -0.015848282 -0.020377025 -235.32801 0 Loop time of 0.504154 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.326540036 -235.328010062 -235.328010062 Force two-norm initial, final = 0.416302 7.63669e-05 Force max component initial, final = 0.400798 4.36911e-05 Final line search alpha, max atom move = 1 4.36911e-05 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23254 | 0.23254 | 0.23254 | 0.0 | 46.13 Neigh | 0.18293 | 0.18293 | 0.18293 | 0.0 | 36.28 Comm | 0.032461 | 0.032461 | 0.032461 | 0.0 | 6.44 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.05 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.17 Other | | 0.05512 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 750 Dangerous builds = 648 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505308 -235.35831 -235.35831 -50.037463 29.467262 -43.758269 -135.82138 -235.35831 0 505400 -235.35891 -235.35891 -2.5351382 -0.6781684 -1.197362 -5.7298842 -235.35891 0 505500 -235.35892 -235.35892 2.7680745 1.4727667 1.8199937 5.0114632 -235.35892 0 505600 -235.35893 -235.35893 -2.5653191 -3.4412592 -3.1632418 -1.0914564 -235.35893 0 505700 -235.35895 -235.35895 1.1446326 -2.1811207 -1.2106523 6.8256709 -235.35895 0 505800 -235.35897 -235.35897 -0.98485155 -1.1729684 -0.84461014 -0.93697614 -235.35897 0 505900 -235.35898 -235.35898 0.41203878 0.4700712 0.48111872 0.28492644 -235.35898 0 506000 -235.35898 -235.35898 -0.077262549 -0.088841467 -0.17158978 0.028643596 -235.35898 0 506100 -235.35898 -235.35898 -0.038003371 -0.016040668 -0.055219054 -0.04275039 -235.35898 0 506200 -235.35898 -235.35898 -0.037288185 -0.069285573 -0.02602065 -0.016558332 -235.35898 0 506300 -235.35898 -235.35898 -0.0058500729 -0.0016436557 0.0015554992 -0.017462062 -235.35898 0 506400 -235.35898 -235.35898 0.00079063356 -0.0096443599 0.011121151 0.00089511006 -235.35898 0 506434 -235.35898 -235.35898 -0.00021536411 0.00097519395 -0.00056563356 -0.0010556527 -235.35898 0 Loop time of 0.615045 on 1 procs for 1126 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 = -235.358311608 -235.358976872 -235.358976872 Force two-norm initial, final = 0.317905 8.21686e-06 Force max component initial, final = 0.291112 2.26314e-06 Final line search alpha, max atom move = 1 2.26314e-06 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31981 | 0.31981 | 0.31981 | 0.0 | 52.00 Neigh | 0.18035 | 0.18035 | 0.18035 | 0.0 | 29.32 Comm | 0.037779 | 0.037779 | 0.037779 | 0.0 | 6.14 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.18 Other | | 0.07579 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 716 Dangerous builds = 646 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506434 -235.3819 -235.3819 -71.254763 7.7731378 -77.87267 -143.66476 -235.3819 0 506500 -235.38249 -235.38249 2.3395004 1.9140997 1.9635296 3.1408718 -235.38249 0 506600 -235.38251 -235.38251 -0.48986908 -0.3950109 -0.33873202 -0.73586432 -235.38251 0 506700 -235.38251 -235.38251 -0.0064001429 -0.086220978 -0.065005849 0.1320264 -235.38251 0 506800 -235.38251 -235.38251 0.047368797 0.045959352 0.030546722 0.065600317 -235.38251 0 506900 -235.38251 -235.38251 0.00091198869 0.0016312136 0.00076709725 0.0003376552 -235.38251 0 507000 -235.38251 -235.38251 0.00062419885 -0.00099327416 0.0025084138 0.00035745691 -235.38251 0 507100 -235.38251 -235.38251 0.0008651969 0.00062371477 0.00088815269 0.0010837232 -235.38251 0 507200 -235.38251 -235.38251 -4.5868815e-07 -3.9816052e-07 -5.5257609e-07 -4.2532783e-07 -235.38251 0 507297 -235.38251 -235.38251 6.6860398e-09 4.1556607e-09 8.4928343e-09 7.4096245e-09 -235.38251 0 Loop time of 0.349207 on 1 procs for 863 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.381903655 -235.382511234 -235.382511234 Force two-norm initial, final = 0.354439 2.66113e-11 Force max component initial, final = 0.307898 1.82043e-11 Final line search alpha, max atom move = 1 1.82043e-11 Iterations, force evaluations = 863 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24309 | 0.24309 | 0.24309 | 0.0 | 69.61 Neigh | 0.031616 | 0.031616 | 0.031616 | 0.0 | 9.05 Comm | 0.017957 | 0.017957 | 0.017957 | 0.0 | 5.14 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.04 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.25 Other | | 0.05551 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 126 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507297 -235.39581 -235.39581 -114.73661 -41.210934 -113.34084 -189.65807 -235.39581 0 507300 -235.39594 -235.39594 -20.510562 -22.243917 -26.247372 -13.040398 -235.39594 0 507400 -235.39676 -235.39676 3.2023639 4.6018269 4.5952578 0.41000685 -235.39676 0 507500 -235.39677 -235.39677 -3.7448776 -3.1437343 -3.1195566 -4.9713419 -235.39677 0 507600 -235.39678 -235.39678 -1.4308592 -3.0566598 -3.0679693 1.8320515 -235.39678 0 507700 -235.39684 -235.39684 -1.5080288 -0.038289161 -0.0010292827 -4.4847679 -235.39684 0 507800 -235.39687 -235.39687 -0.29040534 -0.44767192 -0.093793948 -0.32975015 -235.39687 0 507900 -235.39687 -235.39687 0.031858771 0.089337128 0.01873452 -0.012495334 -235.39687 0 508000 -235.39687 -235.39687 0.0017581184 -0.10181256 -0.019462475 0.12654939 -235.39687 0 508100 -235.39687 -235.39687 -0.05436302 -0.016475272 -0.13152246 -0.015091322 -235.39687 0 508200 -235.39687 -235.39687 -0.053923694 -0.032660279 -0.046030293 -0.083080511 -235.39687 0 508300 -235.39687 -235.39687 -0.016680398 -0.04652416 -0.031037812 0.02752078 -235.39687 0 508302 -235.39687 -235.39687 -0.011111035 -0.028280894 0.0025234158 -0.007575627 -235.39687 0 Loop time of 0.570993 on 1 procs for 1005 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 = -235.395808566 -235.396869309 -235.396869309 Force two-norm initial, final = 0.486109 6.94024e-05 Force max component initial, final = 0.406417 6.05698e-05 Final line search alpha, max atom move = 1 6.05698e-05 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29085 | 0.29085 | 0.29085 | 0.0 | 50.94 Neigh | 0.17587 | 0.17587 | 0.17587 | 0.0 | 30.80 Comm | 0.034954 | 0.034954 | 0.034954 | 0.0 | 6.12 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.18 Other | | 0.06808 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 692 Dangerous builds = 620 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508302 -235.40273 -235.40273 -146.08601 -76.881546 -123.41458 -237.9619 -235.40273 0 508400 -235.40435 -235.40435 5.6588036 1.0737478 0.5322405 15.370422 -235.40435 0 508500 -235.40458 -235.40458 -36.74273 -38.76237 -38.943209 -32.522612 -235.40458 0 508600 -235.40476 -235.40476 0.62137179 0.095946657 0.032490834 1.7356779 -235.40476 0 508700 -235.40478 -235.40478 -0.3090106 -0.33842544 -0.30180014 -0.28680622 -235.40478 0 508800 -235.40478 -235.40478 0.12561185 0.38340998 0.033851734 -0.040426172 -235.40478 0 508900 -235.40478 -235.40478 0.099370898 0.044866385 0.20902951 0.044216795 -235.40478 0 509000 -235.40478 -235.40478 0.043259556 0.040340932 0.0013984097 0.088039325 -235.40478 0 509100 -235.40478 -235.40478 -0.017017849 -0.00035152775 -0.036401164 -0.014300855 -235.40478 0 509200 -235.40478 -235.40478 -0.0047942909 -0.0065748199 -0.0038166166 -0.003991436 -235.40478 0 509300 -235.40478 -235.40478 -0.037592226 -0.0937466 0.011329729 -0.030359807 -235.40478 0 509400 -235.40478 -235.40478 -0.0058954819 -0.005767477 -0.0063401011 -0.0055788675 -235.40478 0 509495 -235.40478 -235.40478 0.0053960545 0.0080264949 0.005266107 0.0028955616 -235.40478 0 Loop time of 0.563315 on 1 procs for 1193 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 = -235.402729898 -235.40478112 -235.40478112 Force two-norm initial, final = 0.60391 2.19297e-05 Force max component initial, final = 0.509816 1.7187e-05 Final line search alpha, max atom move = 1 1.7187e-05 Iterations, force evaluations = 1193 2385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32771 | 0.32771 | 0.32771 | 0.0 | 58.18 Neigh | 0.12618 | 0.12618 | 0.12618 | 0.0 | 22.40 Comm | 0.032728 | 0.032728 | 0.032728 | 0.0 | 5.81 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.23 Other | | 0.07522 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 514 Dangerous builds = 461 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509495 -235.40721 -235.40721 -159.51449 -92.328264 -121.10421 -265.11098 -235.40721 0 509500 -235.40746 -235.40746 18.48609 -3.3945798 2.8376813 56.015169 -235.40746 0 509600 -235.40974 -235.40974 -13.646451 -16.5521 -17.342569 -7.0446839 -235.40974 0 509700 -235.40983 -235.40983 -6.219619 -2.832916 -1.9445177 -13.881423 -235.40983 0 509800 -235.40989 -235.40989 6.0654604 3.9478523 3.3898757 10.858653 -235.40989 0 509900 -235.40994 -235.40994 -7.5156884 -9.2584376 -9.7460614 -3.5425663 -235.40994 0 510000 -235.40997 -235.40997 -3.6980272 -1.6668585 -1.1235677 -8.3036554 -235.40997 0 510100 -235.40999 -235.40999 3.9322522 2.6267988 2.2775759 6.8923818 -235.40999 0 510200 -235.41009 -235.41009 -33.77042 -41.040827 -43.19638 -17.074054 -235.41009 0 510300 -235.41019 -235.41019 -2.4798772 -1.4659112 0.77191264 -6.7456332 -235.41019 0 510400 -235.4102 -235.4102 -1.4505194 -1.3385939 -1.5650235 -1.4479409 -235.4102 0 510500 -235.41021 -235.41021 -0.80843576 -1.4479328 -0.55687347 -0.42050104 -235.41021 0 510600 -235.41021 -235.41021 -0.0021578124 0.017139017 -0.01118621 -0.012426245 -235.41021 0 510700 -235.41021 -235.41021 0.00034047482 0.0027618737 -0.00030144662 -0.0014390026 -235.41021 0 510800 -235.41021 -235.41021 0.00020502452 -0.0013825278 3.4204069e-05 0.0019633973 -235.41021 0 510900 -235.41021 -235.41021 1.4668741e-06 4.0295306e-06 7.5841967e-06 -7.213105e-06 -235.41021 0 510909 -235.41021 -235.41021 -7.8626252e-09 8.4584632e-07 -7.0369181e-07 -1.6574239e-07 -235.41021 0 Loop time of 0.881575 on 1 procs for 1414 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 = -235.407207109 -235.410206752 -235.410206752 Force two-norm initial, final = 0.663228 1.47866e-08 Force max component initial, final = 0.567813 4.67323e-09 Final line search alpha, max atom move = 0.5 2.33661e-09 Iterations, force evaluations = 1414 2826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4062 | 0.4062 | 0.4062 | 0.0 | 46.08 Neigh | 0.32257 | 0.32257 | 0.32257 | 0.0 | 36.59 Comm | 0.056885 | 0.056885 | 0.056885 | 0.0 | 6.45 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.03 Modify | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.17 Other | | 0.0942 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1373 Dangerous builds = 1268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510909 -235.40842 -235.40842 -119.12166 -63.094586 -108.79184 -185.47855 -235.40842 0 511000 -235.40949 -235.40949 -5.8881741 -6.9016581 -7.6297964 -3.1330679 -235.40949 0 511100 -235.40951 -235.40951 -2.4962811 -1.174495 -0.28860385 -6.0257444 -235.40951 0 511200 -235.40952 -235.40952 2.8965285 1.9647473 1.3448682 5.3799702 -235.40952 0 511300 -235.40953 -235.40953 -3.504896 -4.1309213 -4.5834309 -1.8003357 -235.40953 0 511400 -235.40954 -235.40954 -1.2510134 -0.30378715 0.33828788 -3.787541 -235.40954 0 511500 -235.40955 -235.40955 2.4418898 1.7572774 1.3009932 4.2673988 -235.40955 0 511600 -235.40955 -235.40955 -2.0215771 -2.5153665 -2.8695733 -0.67979146 -235.40955 0 511700 -235.40961 -235.40961 -0.60190086 -0.74358333 -0.90935992 -0.15275933 -235.40961 0 511800 -235.40962 -235.40962 0.16490662 0.15242374 0.16824749 0.17404864 -235.40962 0 511900 -235.40962 -235.40962 0.023961951 0.037447681 0.0081395925 0.02629858 -235.40962 0 512000 -235.40962 -235.40962 0.0038625195 0.0064157453 0.0029788131 0.0021930002 -235.40962 0 512100 -235.40962 -235.40962 0.0045505529 0.010760042 -0.0036498152 0.006541432 -235.40962 0 512200 -235.40962 -235.40962 0.009157846 0.0027191642 0.018263609 0.0064907654 -235.40962 0 512275 -235.40962 -235.40962 -0.0047886081 -0.0025827126 -0.0083978806 -0.0033852312 -235.40962 0 Loop time of 0.846327 on 1 procs for 1366 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.408415326 -235.409623445 -235.409623445 Force two-norm initial, final = 0.484854 2.34483e-05 Force max component initial, final = 0.397126 1.79802e-05 Final line search alpha, max atom move = 1 1.79802e-05 Iterations, force evaluations = 1366 2732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39425 | 0.39425 | 0.39425 | 0.0 | 46.58 Neigh | 0.30482 | 0.30482 | 0.30482 | 0.0 | 36.02 Comm | 0.053748 | 0.053748 | 0.053748 | 0.0 | 6.35 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.03 Modify | 0.0014503 | 0.0014503 | 0.0014503 | 0.0 | 0.17 Other | | 0.09184 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1262 Dangerous builds = 1121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512275 -235.39414 -235.39414 -41.919274 -20.207818 -78.411874 -27.138131 -235.39414 0 512300 -235.39417 -235.39417 -0.7610911 -2.3739649 -3.839875 3.9305666 -235.39417 0 512400 -235.39418 -235.39418 0.078150654 0.4978255 -0.059358451 -0.20401508 -235.39418 0 512500 -235.39418 -235.39418 -0.0043588538 -0.0088348329 -0.013639699 0.0093979707 -235.39418 0 512600 -235.39418 -235.39418 -0.034041551 -0.0015121443 -0.030738006 -0.069874503 -235.39418 0 512700 -235.39418 -235.39418 0.00011323878 -0.00012610829 -3.4299415e-05 0.00050012405 -235.39418 0 512800 -235.39418 -235.39418 -0.0041518972 -0.0051984203 -0.0035684576 -0.0036888136 -235.39418 0 512849 -235.39418 -235.39418 -0.00048594824 -0.00078225548 -0.00032011912 -0.00035547014 -235.39418 0 Loop time of 0.241651 on 1 procs for 574 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.394141731 -235.394184675 -235.394184675 Force two-norm initial, final = 0.183028 2.01814e-06 Force max component initial, final = 0.167849 1.67411e-06 Final line search alpha, max atom move = 1 1.67411e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17174 | 0.17174 | 0.17174 | 0.0 | 71.07 Neigh | 0.016785 | 0.016785 | 0.016785 | 0.0 | 6.95 Comm | 0.012339 | 0.012339 | 0.012339 | 0.0 | 5.11 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.05 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.26 Other | | 0.04003 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 62 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512849 -235.36174 -235.36174 52.444149 21.64416 -18.759241 154.44753 -235.36174 0 512900 -235.36291 -235.36291 -9.2406113 -5.4094796 0.1801003 -22.492455 -235.36291 0 513000 -235.36309 -235.36309 6.8602084 4.2372929 0.64590997 15.697422 -235.36309 0 513100 -235.36316 -235.36316 -8.406746 -9.522834 -11.252104 -4.4452996 -235.36316 0 513200 -235.36319 -235.36319 -1.3595431 -1.0458877 -0.62775909 -2.4049825 -235.36319 0 513300 -235.36329 -235.36329 -11.492487 -14.350467 -17.58698 -2.540014 -235.36329 0 513400 -235.36331 -235.36331 -0.033563544 -0.05212427 -0.18478442 0.13621806 -235.36331 0 513500 -235.36331 -235.36331 -0.13682256 -0.14089776 0.081176828 -0.35074674 -235.36331 0 513600 -235.36331 -235.36331 -0.00085351814 0.0017431508 -0.0032597377 -0.0010439676 -235.36331 0 513679 -235.36331 -235.36331 0.0054010978 0.0030565031 0.0030201248 0.010126665 -235.36331 0 Loop time of 0.499385 on 1 procs for 830 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 = -235.361735804 -235.363306136 -235.363306136 Force two-norm initial, final = 0.347161 2.35741e-05 Force max component initial, final = 0.330581 2.16682e-05 Final line search alpha, max atom move = 1 2.16682e-05 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23167 | 0.23167 | 0.23167 | 0.0 | 46.39 Neigh | 0.1799 | 0.1799 | 0.1799 | 0.0 | 36.02 Comm | 0.031935 | 0.031935 | 0.031935 | 0.0 | 6.39 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.17 Other | | 0.05491 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 732 Dangerous builds = 634 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513679 -235.32311 -235.32311 194.07299 104.50894 97.972174 379.73785 -235.32311 0 513700 -235.32947 -235.32947 -40.813818 -47.591029 -54.99857 -19.851853 -235.32947 0 513800 -235.32987 -235.32987 -8.1932053 -4.3745859 0.046107933 -20.251138 -235.32987 0 513900 -235.3301 -235.3301 9.6552896 5.6922554 1.2470914 22.026522 -235.3301 0 514000 -235.33027 -235.33027 -15.161781 -17.408266 -20.223232 -7.8538437 -235.33027 0 514100 -235.3309 -235.3309 3.4243704 1.871261 0.16657948 8.2352707 -235.3309 0 514200 -235.33092 -235.33092 -5.3734466 -6.1354545 -7.0883826 -2.8965027 -235.33092 0 514300 -235.33094 -235.33094 -1.9669981 -1.0046378 0.045604232 -4.9419608 -235.33094 0 514400 -235.33103 -235.33103 -4.2793376 -2.6427734 -0.79470674 -9.4005327 -235.33103 0 514500 -235.33112 -235.33112 -4.7290701 -4.5956374 -4.556806 -5.034767 -235.33112 0 514600 -235.33118 -235.33118 -0.27366137 -0.40551532 -0.092275086 -0.3231937 -235.33118 0 514700 -235.33118 -235.33118 -0.013149995 -0.024122301 0.057382986 -0.07271067 -235.33118 0 514800 -235.33118 -235.33118 0.081915052 0.077133099 0.13387778 0.034734281 -235.33118 0 514900 -235.33118 -235.33118 -0.080642167 -0.11347084 -0.018862407 -0.10959325 -235.33118 0 515000 -235.33118 -235.33118 -0.0027383506 -0.0038920905 -0.0062950544 0.0019720929 -235.33118 0 515100 -235.33118 -235.33118 -3.7515283e-05 0.00014680759 -0.00020953657 -4.9816866e-05 -235.33118 0 515109 -235.33118 -235.33118 -8.4209482e-06 -6.1524117e-05 -3.0207409e-05 6.6468681e-05 -235.33118 0 Loop time of 0.946414 on 1 procs for 1430 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 = -235.323114289 -235.331182927 -235.331182927 Force two-norm initial, final = 0.885362 2.68089e-07 Force max component initial, final = 0.812897 1.42241e-07 Final line search alpha, max atom move = 0.5 7.11204e-08 Iterations, force evaluations = 1430 2859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42427 | 0.42427 | 0.42427 | 0.0 | 44.83 Neigh | 0.3567 | 0.3567 | 0.3567 | 0.0 | 37.69 Comm | 0.061411 | 0.061411 | 0.061411 | 0.0 | 6.49 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.03 Modify | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 0.16 Other | | 0.1022 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1399 Dangerous builds = 1229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515109 -235.30273 -235.30273 256.40371 135.7163 181.32037 452.17444 -235.30273 0 515200 -235.31074 -235.31074 -13.15074 -15.659372 -17.021936 -6.7709137 -235.31074 0 515300 -235.31083 -235.31083 -4.7566802 -2.0899526 -0.72242095 -11.457667 -235.31083 0 515400 -235.3109 -235.3109 5.7520013 2.8385146 1.3628661 13.054623 -235.3109 0 515500 -235.31096 -235.31096 -9.8012488 -11.686494 -12.748272 -4.9689799 -235.31096 0 515600 -235.31101 -235.31101 -3.6523189 -1.6085675 -0.58714597 -8.7612433 -235.31101 0 515700 -235.31106 -235.31106 4.4860138 2.2371113 1.1193673 10.101563 -235.31106 0 515800 -235.31109 -235.31109 -7.7628955 -9.2587614 -10.091621 -3.9383043 -235.31109 0 515900 -235.31113 -235.31113 -2.9918252 -1.3221602 -0.49793563 -7.1553799 -235.31113 0 516000 -235.31116 -235.31116 3.8162049 2.0342376 1.1601805 8.2541965 -235.31116 0 516100 -235.31118 -235.31118 -6.293521 -7.4765923 -8.1321667 -3.2718039 -235.31118 0 516200 -235.3112 -235.3112 -2.6723532 -1.1560097 -0.41266751 -6.4483825 -235.3112 0 516300 -235.31122 -235.31122 3.4836517 2.1164278 1.4552075 6.8793199 -235.31122 0 516400 -235.31124 -235.31124 -5.2519659 -6.1981193 -6.7219161 -2.8358622 -235.31124 0 516500 -235.31126 -235.31126 -2.4098474 -1.0060329 -0.32103578 -5.9024735 -235.31126 0 516600 -235.31127 -235.31127 3.1385624 1.9931558 1.4441878 5.9783435 -235.31127 0 516700 -235.31129 -235.31129 -4.5520165 -5.3639713 -5.8120221 -2.480056 -235.31129 0 516800 -235.3113 -235.3113 -1.9466653 -0.70596794 -0.10187085 -5.0321572 -235.3113 0 516900 -235.31131 -235.31131 2.8426424 1.7940872 1.2936967 5.4401433 -235.31131 0 517000 -235.31133 -235.31133 -3.9857582 -4.7190443 -5.1212158 -2.1170146 -235.31133 0 517100 -235.31134 -235.31134 -1.6085198 -0.483134 0.064155987 -4.4065815 -235.31134 0 517200 -235.31135 -235.31135 2.8093049 1.8829214 1.4450956 5.0998976 -235.31135 0 517300 -235.31136 -235.31136 -3.4105832 -4.1082305 -4.4864895 -1.6370297 -235.31136 0 517400 -235.31137 -235.31137 -1.3431652 -0.28504111 0.22951673 -3.9739712 -235.31137 0 517500 -235.31137 -235.31137 2.6897288 1.8433485 1.4456532 4.7801846 -235.31137 0 517600 -235.31138 -235.31138 -2.933891 -3.5606225 -3.8986036 -1.3424469 -235.31138 0 517700 -235.31139 -235.31139 -1.0982529 -0.068314431 0.43320184 -3.6596461 -235.31139 0 517800 -235.3114 -235.3114 2.5042136 1.6972982 1.3186314 4.4967114 -235.3114 0 517900 -235.31141 -235.31141 -2.4716637 -3.0639098 -3.3800411 -0.97104041 -235.31141 0 518000 -235.31141 -235.31141 -0.88656987 0.15966888 0.67014714 -3.4895256 -235.31141 0 518100 -235.31142 -235.31142 2.3395917 1.5512163 1.181149 4.2864099 -235.31142 0 518200 -235.31143 -235.31143 -2.9613479 -3.329542 -3.5390083 -2.0154933 -235.31143 0 518300 -235.31159 -235.31159 0.48172123 0.39884853 0.36947669 0.67683847 -235.31159 0 518400 -235.3116 -235.3116 -5.4238351 -5.7664751 -3.7211676 -6.7838626 -235.3116 0 518500 -235.3116 -235.3116 -0.26242269 -0.22668625 -0.20163233 -0.35894947 -235.3116 0 518600 -235.3116 -235.3116 0.073947781 0.096199153 0.079423517 0.046220674 -235.3116 0 518700 -235.3116 -235.3116 0.063261531 0.088457572 -0.023830629 0.12515765 -235.3116 0 518800 -235.3116 -235.3116 0.010024146 0.0053587398 0.0081396331 0.016574067 -235.3116 0 518900 -235.3116 -235.3116 0.031980633 -0.0099973428 0.045812408 0.060126834 -235.3116 0 519000 -235.3116 -235.3116 -0.01779993 -0.039738056 -0.010622983 -0.0030387504 -235.3116 0 519100 -235.3116 -235.3116 -0.0040576838 -0.0010885325 -0.0065586139 -0.004525905 -235.3116 0 519200 -235.3116 -235.3116 -0.0087309755 0.00063059652 -0.011671734 -0.015151789 -235.3116 0 519277 -235.3116 -235.3116 0.012431542 0.01283313 0.018633792 0.0058277033 -235.3116 0 Loop time of 2.95221 on 1 procs for 4168 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.302728172 -235.311598556 -235.311598556 Force two-norm initial, final = 1.0979 5.29922e-05 Force max component initial, final = 0.968511 3.99265e-05 Final line search alpha, max atom move = 1 3.99265e-05 Iterations, force evaluations = 4168 8336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2052 | 1.2052 | 1.2052 | 0.0 | 40.83 Neigh | 1.2573 | 1.2573 | 1.2573 | 0.0 | 42.59 Comm | 0.19762 | 0.19762 | 0.19762 | 0.0 | 6.69 Output | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.03 Modify | 0.0046008 | 0.0046008 | 0.0046008 | 0.0 | 0.16 Other | | 0.2867 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 5227 Dangerous builds = 4681 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519277 -235.29156 -235.29156 196.69586 109.92269 152.71492 327.44998 -235.29156 0 519300 -235.2937 -235.2937 12.472041 27.409988 15.88524 -5.879107 -235.2937 0 519400 -235.2941 -235.2941 -4.9528538 -4.4550394 -4.3640338 -6.0394881 -235.2941 0 519500 -235.29411 -235.29411 -1.4397546 -2.9135523 -3.2805064 1.8747948 -235.29411 0 519600 -235.29412 -235.29412 3.000044 3.4819589 3.6109757 1.9071973 -235.29412 0 519700 -235.29418 -235.29418 -4.9976226 -7.2848763 -7.8587264 0.1507348 -235.29418 0 519800 -235.29421 -235.29421 1.330747 1.1184079 1.1053015 1.7685316 -235.29421 0 519900 -235.29421 -235.29421 0.18576263 0.0034021014 0.37977092 0.17411486 -235.29421 0 520000 -235.29422 -235.29422 -0.0093504928 -0.023137137 0.01243198 -0.017346321 -235.29422 0 520100 -235.29422 -235.29422 -0.033988262 -0.019553992 -0.058974739 -0.023436055 -235.29422 0 520200 -235.29422 -235.29422 -0.0016245055 -0.0020848851 -0.0012110219 -0.0015776096 -235.29422 0 520300 -235.29422 -235.29422 -0.0006422975 -0.0012166641 -0.00083067586 0.00012044744 -235.29422 0 520379 -235.29422 -235.29422 -4.4369663e-06 1.3183996e-06 -1.0439494e-05 -4.1898044e-06 -235.29422 0 Loop time of 0.612433 on 1 procs for 1102 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.291561058 -235.294215718 -235.294215718 Force two-norm initial, final = 0.81628 1.01982e-07 Force max component initial, final = 0.701798 2.61611e-08 Final line search alpha, max atom move = 0.5 1.30806e-08 Iterations, force evaluations = 1102 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31518 | 0.31518 | 0.31518 | 0.0 | 51.46 Neigh | 0.1836 | 0.1836 | 0.1836 | 0.0 | 29.98 Comm | 0.037802 | 0.037802 | 0.037802 | 0.0 | 6.17 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.04 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.20 Other | | 0.07442 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 728 Dangerous builds = 635 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520379 -235.2678 -235.2678 182.77648 99.24813 146.30749 302.77381 -235.2678 0 520400 -235.26935 -235.26935 50.325993 33.075866 47.86095 70.041163 -235.26935 0 520500 -235.26943 -235.26943 3.7381011 6.0731574 6.254451 -1.113305 -235.26943 0 520600 -235.26947 -235.26947 -7.2104285 -6.4874254 -6.4345939 -8.7092661 -235.26947 0 520700 -235.2695 -235.2695 -2.6391447 -5.4478198 -5.663227 3.1936128 -235.2695 0 520800 -235.26965 -235.26965 2.1463838 7.1325702 7.4961975 -8.1896162 -235.26965 0 520900 -235.26969 -235.26969 -1.9005928 1.0249493 -6.6233512 -0.10337656 -235.26969 0 521000 -235.2697 -235.2697 -0.29786925 -0.084207603 -0.93097894 0.12157879 -235.2697 0 521100 -235.2697 -235.2697 -0.024302035 0.003096046 0.020737185 -0.096739336 -235.2697 0 521200 -235.2697 -235.2697 0.051242356 0.11755152 0.047738521 -0.011562975 -235.2697 0 521300 -235.2697 -235.2697 0.052197872 0.05551142 0.081328684 0.019753512 -235.2697 0 521400 -235.2697 -235.2697 0.028452524 0.061799649 0.0013539533 0.022203968 -235.2697 0 521500 -235.2697 -235.2697 0.0021505436 0.0023666592 -0.0012840773 0.005369049 -235.2697 0 521600 -235.2697 -235.2697 0.0046914166 0.0056142412 0.0077783357 0.00068167282 -235.2697 0 521700 -235.2697 -235.2697 0.003318724 0.011071142 0.00067086422 -0.0017858341 -235.2697 0 521800 -235.2697 -235.2697 0.0019770579 0.0019217852 0.0038513046 0.00015808391 -235.2697 0 521900 -235.2697 -235.2697 -7.0138432e-07 7.4972979e-05 -6.8783158e-05 -8.2939733e-06 -235.2697 0 522000 -235.2697 -235.2697 6.8263519e-07 3.0593269e-06 -2.2202559e-06 1.2088346e-06 -235.2697 0 522018 -235.2697 -235.2697 9.4004044e-09 -9.8926364e-08 1.9771569e-08 1.0735601e-07 -235.2697 0 Loop time of 0.81271 on 1 procs for 1639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.267795593 -235.269699896 -235.269699896 Force two-norm initial, final = 0.756918 3.46046e-10 Force max component initial, final = 0.649131 2.30142e-10 Final line search alpha, max atom move = 1 2.30142e-10 Iterations, force evaluations = 1639 3278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46726 | 0.46726 | 0.46726 | 0.0 | 57.49 Neigh | 0.18598 | 0.18598 | 0.18598 | 0.0 | 22.88 Comm | 0.04746 | 0.04746 | 0.04746 | 0.0 | 5.84 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.04 Modify | 0.0017359 | 0.0017359 | 0.0017359 | 0.0 | 0.21 Other | | 0.11 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 752 Dangerous builds = 648 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522018 -235.23686 -235.23686 196.31794 100.96341 151.78606 336.20435 -235.23686 0 522100 -235.23925 -235.23925 -8.5531969 -4.1509684 -4.5769218 -16.931701 -235.23925 0 522200 -235.23931 -235.23931 -0.2503754 0.17359376 -0.35147576 -0.57324421 -235.23931 0 522300 -235.23933 -235.23933 -0.20533791 0.19113968 -0.51895945 -0.28819397 -235.23933 0 522400 -235.23933 -235.23933 -1.0771391 -1.2584677 -0.88988978 -1.0830597 -235.23933 0 522500 -235.23933 -235.23933 0.027590278 -0.0071088151 0.020962982 0.068916666 -235.23933 0 522600 -235.23933 -235.23933 0.012110833 0.014850952 0.0066604903 0.014821058 -235.23933 0 522700 -235.23933 -235.23933 0.017075446 0.027141757 0.011179171 0.01290541 -235.23933 0 522800 -235.23933 -235.23933 -0.0088595217 -0.010547881 -0.016038622 7.9372675e-06 -235.23933 0 522900 -235.23933 -235.23933 0.0077916116 0.00066350128 0.0044044714 0.018306862 -235.23933 0 522967 -235.23933 -235.23933 0.0091889152 0.020131385 0.0059012609 0.0015340993 -235.23933 0 Loop time of 0.404385 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.236859116 -235.239332643 -235.239332643 Force two-norm initial, final = 0.826692 5.18989e-05 Force max component initial, final = 0.721018 4.3199e-05 Final line search alpha, max atom move = 1 4.3199e-05 Iterations, force evaluations = 949 1897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2624 | 0.2624 | 0.2624 | 0.0 | 64.89 Neigh | 0.058357 | 0.058357 | 0.058357 | 0.0 | 14.43 Comm | 0.022207 | 0.022207 | 0.022207 | 0.0 | 5.49 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.05 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.24 Other | | 0.06025 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 253 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522967 -235.20657 -235.20657 243.47067 142.43629 174.74414 413.23159 -235.20657 0 523000 -235.2101 -235.2101 5.4737409 9.4278085 8.5537196 -1.5603055 -235.2101 0 523100 -235.21023 -235.21023 -11.78657 -10.47834 -10.709589 -14.171781 -235.21023 0 523200 -235.21031 -235.21031 -4.544606 -9.6949156 -8.6974912 4.7585889 -235.21031 0 523300 -235.21036 -235.21036 3.7174332 6.0992118 5.6382476 -0.58515972 -235.21036 0 523400 -235.2104 -235.2104 -7.191602 -6.3748453 -6.5204438 -8.679517 -235.2104 0 523500 -235.21043 -235.21043 -2.9982927 -6.4233404 -5.7640032 3.1924655 -235.21043 0 523600 -235.21046 -235.21046 2.6210654 4.3685164 4.0312291 -0.53654937 -235.21046 0 523700 -235.21048 -235.21048 -5.1700697 -4.4962423 -4.6175864 -6.3963806 -235.21048 0 523800 -235.21049 -235.21049 -2.0292591 -4.4918843 -4.0192145 2.4233215 -235.21049 0 523900 -235.21051 -235.21051 2.3996864 3.7860168 3.5184958 -0.10545342 -235.21051 0 524000 -235.21052 -235.21052 -4.0441709 -3.4120615 -3.5269483 -5.1935027 -235.21052 0 524100 -235.21053 -235.21053 -1.7941204 -3.8674693 -3.4701706 1.9552786 -235.21053 0 524200 -235.21055 -235.21055 2.4537825 3.5101077 3.305765 0.54547485 -235.21055 0 524300 -235.21055 -235.21055 -3.1707312 -2.5536349 -2.6667699 -4.2917888 -235.21055 0 524400 -235.21056 -235.21056 -1.4531255 -3.2581909 -2.9128626 1.811677 -235.21056 0 524500 -235.21057 -235.21057 2.7540625 3.5797295 3.419085 1.2633729 -235.21057 0 524600 -235.21058 -235.21058 -2.8194191 -2.0835622 -2.2197056 -4.1549894 -235.21058 0 524700 -235.21059 -235.21059 -1.4170516 -2.9385596 -2.6474429 1.3348476 -235.21059 0 524800 -235.2107 -235.2107 -2.2545732 -5.5832694 -5.1611778 3.9807277 -235.2107 0 524900 -235.21071 -235.21071 1.5825613 1.2088293 4.3815875 -0.84273298 -235.21071 0 525000 -235.21072 -235.21072 -0.0033650527 0.03805678 -0.07012085 0.021968912 -235.21072 0 525100 -235.21072 -235.21072 -0.032916063 -0.10232197 0.055793511 -0.052219728 -235.21072 0 525200 -235.21072 -235.21072 -0.0054600895 -0.021098296 -0.0051573918 0.0098754195 -235.21072 0 525300 -235.21072 -235.21072 0.0015078413 0.0015466919 0.0014315106 0.0015453215 -235.21072 0 525378 -235.21072 -235.21072 5.1910784e-07 -1.2494174e-07 3.4978532e-07 1.33248e-06 -235.21072 0 Loop time of 1.75188 on 1 procs for 2411 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.206565839 -235.210721307 -235.210721307 Force two-norm initial, final = 1.01869 4.68649e-09 Force max component initial, final = 0.886492 2.85807e-09 Final line search alpha, max atom move = 0.5 1.42904e-09 Iterations, force evaluations = 2411 4819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70996 | 0.70996 | 0.70996 | 0.0 | 40.53 Neigh | 0.75259 | 0.75259 | 0.75259 | 0.0 | 42.96 Comm | 0.11656 | 0.11656 | 0.11656 | 0.0 | 6.65 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.02 Modify | 0.0026684 | 0.0026684 | 0.0026684 | 0.0 | 0.15 Other | | 0.1697 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 3080 Dangerous builds = 2752 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525378 -235.18855 -235.18855 301.71499 216.93018 197.80516 490.40963 -235.18855 0 525400 -235.19399 -235.19399 -12.673211 18.449015 -32.280347 -24.188301 -235.19399 0 525500 -235.19437 -235.19437 -14.439624 -12.863466 -13.143706 -17.311699 -235.19437 0 525600 -235.19449 -235.19449 -5.5489694 -11.864833 -10.801274 6.019199 -235.19449 0 525700 -235.19457 -235.19457 4.6714434 7.5935403 7.1100948 -0.68930489 -235.19457 0 525800 -235.19485 -235.19485 -6.4647583 -8.1749521 -7.9139801 -3.3053426 -235.19485 0 525900 -235.19487 -235.19487 -2.6251495 -0.58310477 -0.90434922 -6.3879946 -235.19487 0 526000 -235.19489 -235.19489 3.0894391 1.6042471 1.8390506 5.8250196 -235.19489 0 526100 -235.19504 -235.19504 -0.34701855 0.27001482 -1.6913845 0.38031403 -235.19504 0 526200 -235.19509 -235.19509 -0.92667307 0.080803911 -0.064293128 -2.79653 -235.19509 0 526300 -235.1951 -235.1951 0.94600802 -0.68076922 2.1034976 1.4152957 -235.1951 0 526400 -235.1951 -235.1951 -0.67375608 -0.24363757 -0.92133533 -0.85629532 -235.1951 0 526500 -235.1951 -235.1951 0.24844077 -0.042181053 -0.082023621 0.86952698 -235.1951 0 526600 -235.1951 -235.1951 0.024877549 0.043177221 0.0080090399 0.023446387 -235.1951 0 526650 -235.1951 -235.1951 0.0025214071 0.0016098301 0.0033534469 0.0026009443 -235.1951 0 Loop time of 0.860236 on 1 procs for 1272 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.188553311 -235.19510456 -235.19510456 Force two-norm initial, final = 1.23781 1.18616e-05 Force max component initial, final = 1.05248 7.20236e-06 Final line search alpha, max atom move = 1 7.20236e-06 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37838 | 0.37838 | 0.37838 | 0.0 | 43.99 Neigh | 0.33371 | 0.33371 | 0.33371 | 0.0 | 38.79 Comm | 0.05574 | 0.05574 | 0.05574 | 0.0 | 6.48 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 0.16 Other | | 0.09082 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1312 Dangerous builds = 1161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526650 -235.191 -235.191 275.17522 219.23611 188.80972 417.47983 -235.191 0 526700 -235.19409 -235.19409 4.0129213 7.2400547 7.1705484 -2.3718392 -235.19409 0 526800 -235.19419 -235.19419 -10.430313 -9.3779395 -9.3726975 -12.540302 -235.19419 0 526900 -235.19425 -235.19425 -3.6685801 -7.8189083 -7.7195532 4.5327212 -235.19425 0 527000 -235.19429 -235.19429 3.2083057 5.2531665 5.2028486 -0.83109814 -235.19429 0 527100 -235.19441 -235.19441 -1.5612578 -3.3770989 -3.3317225 2.0250478 -235.19441 0 527200 -235.19442 -235.19442 2.6770495 3.5203237 3.4947702 1.0160548 -235.19442 0 527300 -235.19443 -235.19443 -2.9427868 -2.316363 -2.3233633 -4.1886343 -235.19443 0 527400 -235.19454 -235.19454 -10.454286 -6.6484586 -13.696591 -11.017807 -235.19454 0 527500 -235.19456 -235.19456 -1.0216928 -1.1681977 -3.3186827 1.4218021 -235.19456 0 527600 -235.19456 -235.19456 -0.29917408 -0.86824241 -0.35403103 0.32475119 -235.19456 0 527700 -235.19456 -235.19456 0.086800006 0.12125925 0.13444344 0.0046973242 -235.19456 0 527800 -235.19456 -235.19456 -0.00064260134 -0.0018255408 0.000821909 -0.00092417222 -235.19456 0 527834 -235.19456 -235.19456 -2.5977457e-05 2.407143e-05 -7.5494282e-05 -2.6509518e-05 -235.19456 0 Loop time of 0.768691 on 1 procs for 1184 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.191001874 -235.194561368 -235.194561368 Force two-norm initial, final = 1.0984 2.7206e-07 Force max component initial, final = 0.896404 1.62179e-07 Final line search alpha, max atom move = 0.5 8.10896e-08 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33486 | 0.33486 | 0.33486 | 0.0 | 43.56 Neigh | 0.30212 | 0.30212 | 0.30212 | 0.0 | 39.30 Comm | 0.050103 | 0.050103 | 0.050103 | 0.0 | 6.52 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.16 Other | | 0.08022 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1244 Dangerous builds = 1103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527834 -235.1953 -235.1953 193.18735 154.40379 154.61892 270.53933 -235.1953 0 527900 -235.19624 -235.19624 4.5106887 7.4408006 7.3248746 -1.2336092 -235.19624 0 528000 -235.19629 -235.19629 -7.2596995 -6.495443 -6.5014606 -8.782195 -235.19629 0 528100 -235.19632 -235.19632 -2.3708416 -5.1790618 -5.0701548 3.1366917 -235.19632 0 528200 -235.19634 -235.19634 2.4678007 3.8448719 3.7895518 -0.2310216 -235.19634 0 528300 -235.19636 -235.19636 -3.8901606 -3.3284813 -3.336804 -5.0051964 -235.19636 0 528400 -235.19637 -235.19637 -1.5415739 -3.3315907 -3.2621689 1.9690378 -235.19637 0 528500 -235.19637 -235.19637 2.8477646 3.5814726 3.5476856 1.4141356 -235.19637 0 528600 -235.19638 -235.19638 -2.7818351 -2.0027716 -2.0223682 -4.3203655 -235.19638 0 528700 -235.19639 -235.19639 -1.7845859 -4.3350266 -4.2379985 3.2192673 -235.19639 0 528800 -235.19645 -235.19645 -0.10478633 -0.13531577 -0.25667765 0.077634432 -235.19645 0 528900 -235.19645 -235.19645 -0.033835527 0.15113691 -0.12637699 -0.1262665 -235.19645 0 529000 -235.19645 -235.19645 -0.01788991 -0.030253312 -0.020330535 -0.0030858837 -235.19645 0 529100 -235.19645 -235.19645 0.0035448325 0.0088966724 -0.00068739573 0.0024252207 -235.19645 0 529200 -235.19645 -235.19645 0.012476746 0.011539012 0.014609349 0.011281878 -235.19645 0 529300 -235.19645 -235.19645 -0.011467917 -0.037495404 0.002764587 0.00032706589 -235.19645 0 529353 -235.19645 -235.19645 0.0085187767 0.010347257 0.0084324409 0.006776632 -235.19645 0 Loop time of 1.01318 on 1 procs for 1519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195302114 -235.196454914 -235.196454914 Force two-norm initial, final = 0.750243 3.40997e-05 Force max component initial, final = 0.581111 2.22309e-05 Final line search alpha, max atom move = 1 2.22309e-05 Iterations, force evaluations = 1519 3038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44295 | 0.44295 | 0.44295 | 0.0 | 43.72 Neigh | 0.39689 | 0.39689 | 0.39689 | 0.0 | 39.17 Comm | 0.065358 | 0.065358 | 0.065358 | 0.0 | 6.45 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0016799 | 0.0016799 | 0.0016799 | 0.0 | 0.17 Other | | 0.106 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1572 Dangerous builds = 1408 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529353 -235.19721 -235.19721 145.53035 116.6284 116.72883 203.23381 -235.19721 0 529400 -235.19776 -235.19776 -1.9169526 -4.1237204 -3.9526303 2.325493 -235.19776 0 529500 -235.19777 -235.19777 2.5694663 3.4857137 3.4372167 0.78546863 -235.19777 0 529600 -235.19778 -235.19778 -2.8142844 -2.132745 -2.1564053 -4.153703 -235.19778 0 529700 -235.19779 -235.19779 -1.2942886 -2.5993421 -2.5345462 1.2510225 -235.19779 0 529800 -235.19783 -235.19783 -6.2207706 -6.1910547 -6.1732175 -6.2980395 -235.19783 0 529900 -235.19784 -235.19784 0.12857523 -0.085308783 0.39047734 0.080557115 -235.19784 0 530000 -235.19784 -235.19784 0.85399373 1.1502088 0.54356684 0.8682055 -235.19784 0 530100 -235.19784 -235.19784 -0.0060176128 0.01723026 -0.027281147 -0.0080019513 -235.19784 0 530200 -235.19784 -235.19784 0.018742735 0.0042908457 0.014558453 0.037378906 -235.19784 0 530300 -235.19784 -235.19784 0.0013630641 0.002019676 -0.00082298791 0.0028925041 -235.19784 0 530400 -235.19784 -235.19784 0.00056595131 0.00070865235 0.00013775141 0.00085145016 -235.19784 0 530422 -235.19784 -235.19784 -6.2321978e-08 -2.6782387e-06 -2.4776643e-06 4.968937e-06 -235.19784 0 Loop time of 0.592397 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.197214019 -235.197838011 -235.197838011 Force two-norm initial, final = 0.564858 5.33244e-08 Force max component initial, final = 0.436653 1.58207e-08 Final line search alpha, max atom move = 0.5 7.91034e-09 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31093 | 0.31093 | 0.31093 | 0.0 | 52.49 Neigh | 0.17223 | 0.17223 | 0.17223 | 0.0 | 29.07 Comm | 0.035568 | 0.035568 | 0.035568 | 0.0 | 6.00 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.03 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.19 Other | | 0.07235 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 708 Dangerous builds = 626 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530422 -235.19831 -235.19831 87.937335 69.274481 70.709737 123.82779 -235.19831 0 530500 -235.19852 -235.19852 0.71375407 0.68428806 0.73182667 0.72514747 -235.19852 0 530600 -235.19853 -235.19853 -0.18369088 0.047214368 -0.87557714 0.27729014 -235.19853 0 530700 -235.19853 -235.19853 0.27425423 0.15524929 0.42709647 0.24041694 -235.19853 0 530800 -235.19853 -235.19853 -0.032742601 -0.029445814 -0.038198032 -0.030583955 -235.19853 0 530900 -235.19853 -235.19853 3.257725e-05 -0.00013364503 -4.1161912e-05 0.00027253869 -235.19853 0 531000 -235.19853 -235.19853 -2.0341069e-06 -5.5632392e-06 -2.6702492e-06 2.1311676e-06 -235.19853 0 531100 -235.19853 -235.19853 -9.228722e-08 -1.2774494e-07 -4.1297015e-08 -1.0781971e-07 -235.19853 0 531120 -235.19853 -235.19853 -1.7272833e-09 -3.6722363e-09 -1.6303636e-09 1.2074991e-10 -235.19853 0 Loop time of 0.280057 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198307461 -235.198529161 -235.198529161 Force two-norm initial, final = 0.342106 1.39813e-11 Force max component initial, final = 0.266097 7.89223e-12 Final line search alpha, max atom move = 1 7.89223e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20095 | 0.20095 | 0.20095 | 0.0 | 71.75 Neigh | 0.018147 | 0.018147 | 0.018147 | 0.0 | 6.48 Comm | 0.014145 | 0.014145 | 0.014145 | 0.0 | 5.05 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.05 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.28 Other | | 0.0459 | | | 16.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531120 -235.19868 -235.19868 36.735551 28.854832 29.055341 52.296479 -235.19868 0 531200 -235.19872 -235.19872 -0.55214973 -1.6023543 -0.53425478 0.48015988 -235.19872 0 531300 -235.19872 -235.19872 0.81714085 0.90684135 0.64401257 0.90056864 -235.19872 0 531400 -235.19872 -235.19872 0.039837234 0.088055243 -0.024160503 0.055616962 -235.19872 0 531500 -235.19872 -235.19872 0.019139828 0.029192002 0.018715931 0.0095115495 -235.19872 0 531600 -235.19872 -235.19872 0.0047884667 0.004368701 0.0056215277 0.0043751715 -235.19872 0 531700 -235.19872 -235.19872 0.00015170498 0.00022373499 -1.6839795e-05 0.00024821975 -235.19872 0 531732 -235.19872 -235.19872 0.0002915313 0.00033922038 0.00028313624 0.00025223726 -235.19872 0 Loop time of 0.244916 on 1 procs for 612 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 = -235.198677695 -235.19871876 -235.19871876 Force two-norm initial, final = 0.143415 1.15323e-06 Force max component initial, final = 0.112394 7.29073e-07 Final line search alpha, max atom move = 1 7.29073e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18325 | 0.18325 | 0.18325 | 0.0 | 74.82 Neigh | 0.0073357 | 0.0073357 | 0.0073357 | 0.0 | 3.00 Comm | 0.011897 | 0.011897 | 0.011897 | 0.0 | 4.86 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.04 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.27 Other | | 0.04166 | | | 17.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531732 -235.19864 -235.19864 -13.576794 -10.689733 -10.744086 -19.296564 -235.19864 0 531800 -235.19865 -235.19865 -0.63537578 0.0034309658 -0.90271305 -1.0068453 -235.19865 0 531900 -235.19865 -235.19865 0.0015444274 0.0065198011 -0.0076926581 0.0058061392 -235.19865 0 532000 -235.19865 -235.19865 -0.021581096 -0.018759978 -0.017728919 -0.028254393 -235.19865 0 532100 -235.19865 -235.19865 9.3644528e-05 -4.1154334e-05 -0.00023997383 0.00056206174 -235.19865 0 532163 -235.19865 -235.19865 -5.6762762e-07 -7.8632977e-07 -3.5484252e-07 -5.6171057e-07 -235.19865 0 Loop time of 0.158391 on 1 procs for 431 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.19864322 -235.198648841 -235.198648841 Force two-norm initial, final = 0.0529797 3.43397e-09 Force max component initial, final = 0.0414734 1.69e-09 Final line search alpha, max atom move = 0.5 8.45e-10 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1186 | 0.1186 | 0.1186 | 0.0 | 74.88 Neigh | 0.0047307 | 0.0047307 | 0.0047307 | 0.0 | 2.99 Comm | 0.0078158 | 0.0078158 | 0.0078158 | 0.0 | 4.93 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.04 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.28 Other | | 0.02673 | | | 16.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532163 -235.19814 -235.19814 -62.306705 -49.118448 -49.859641 -87.942025 -235.19814 0 532200 -235.19818 -235.19818 -5.9455477 -2.3102913 -2.4764424 -13.049909 -235.19818 0 532300 -235.19822 -235.19822 4.0108739 2.522869 2.5815267 6.928226 -235.19822 0 532400 -235.19823 -235.19823 -2.6164689 -3.4776925 -3.4294202 -0.94229395 -235.19823 0 532500 -235.19825 -235.19825 -2.799 -6.1575677 -1.0807545 -1.1586779 -235.19825 0 532600 -235.19825 -235.19825 -0.039378055 -0.1275202 -0.11409671 0.12348274 -235.19825 0 532700 -235.19825 -235.19825 -0.031247392 -0.0018171159 -0.057548494 -0.034376565 -235.19825 0 532800 -235.19825 -235.19825 0.0073226017 0.0034877456 5.1714234e-05 0.018428345 -235.19825 0 532825 -235.19825 -235.19825 -0.020701344 -0.024454613 -0.018498686 -0.019150733 -235.19825 0 Loop time of 0.398554 on 1 procs for 662 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198136098 -235.198250285 -235.198250285 Force two-norm initial, final = 0.242583 7.95225e-05 Force max component initial, final = 0.189007 5.25544e-05 Final line search alpha, max atom move = 1 5.25544e-05 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19285 | 0.19285 | 0.19285 | 0.0 | 48.39 Neigh | 0.13482 | 0.13482 | 0.13482 | 0.0 | 33.83 Comm | 0.024766 | 0.024766 | 0.024766 | 0.0 | 6.21 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.18 Other | | 0.04527 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 552 Dangerous builds = 513 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532825 -235.19676 -235.19676 -118.36965 -95.859551 -95.722014 -163.52737 -235.19676 0 532900 -235.19699 -235.19699 -15.081523 -19.296736 -19.092263 -6.8555687 -235.19699 0 533000 -235.19707 -235.19707 -5.0019026 -1.9906053 -2.1009607 -10.914142 -235.19707 0 533100 -235.1971 -235.1971 2.9019186 0.83573724 0.90826455 6.961754 -235.1971 0 533200 -235.19715 -235.19715 -1.2990352 -0.49178466 -0.53516301 -2.8701579 -235.19715 0 533300 -235.19716 -235.19716 -0.69454467 -1.3304389 -1.317088 0.56389285 -235.19716 0 533400 -235.19716 -235.19716 -0.059391065 -0.058636401 -0.10110927 -0.01842753 -235.19716 0 533500 -235.19716 -235.19716 -0.043891548 -0.044935259 -0.032980175 -0.053759209 -235.19716 0 533600 -235.19716 -235.19716 -0.033960675 -0.029397885 -0.098977899 0.026493761 -235.19716 0 533700 -235.19716 -235.19716 -0.0069487427 -0.0070969675 -0.0056373243 -0.0081119363 -235.19716 0 533800 -235.19716 -235.19716 -0.029252717 -0.02664633 -0.02473769 -0.036374131 -235.19716 0 533900 -235.19716 -235.19716 6.9803846e-05 -0.0023240698 0.0043175609 -0.0017840796 -235.19716 0 534000 -235.19716 -235.19716 -2.4783594e-08 5.7106952e-06 -3.2678104e-07 -5.4582649e-06 -235.19716 0 534100 -235.19716 -235.19716 1.075749e-07 1.2968005e-07 1.0005988e-07 9.298478e-08 -235.19716 0 534162 -235.19716 -235.19716 5.398196e-09 5.1372e-08 -2.8801667e-08 -6.3757441e-09 -235.19716 0 Loop time of 0.683347 on 1 procs for 1337 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 = -235.196763943 -235.197164577 -235.197164577 Force two-norm initial, final = 0.458142 1.27906e-10 Force max component initial, final = 0.35143 1.10386e-10 Final line search alpha, max atom move = 1 1.10386e-10 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37013 | 0.37013 | 0.37013 | 0.0 | 54.16 Neigh | 0.18412 | 0.18412 | 0.18412 | 0.0 | 26.94 Comm | 0.040367 | 0.040367 | 0.040367 | 0.0 | 5.91 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.03 Modify | 0.0014307 | 0.0014307 | 0.0014307 | 0.0 | 0.21 Other | | 0.08708 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 770 Dangerous builds = 722 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534162 -235.19461 -235.19461 -171.60003 -141.23254 -138.47946 -235.08808 -235.19461 0 534200 -235.19494 -235.19494 10.182307 18.098362 17.806951 -5.3583916 -235.19494 0 534300 -235.19524 -235.19524 -11.03681 -9.9270873 -9.9318362 -13.251507 -235.19524 0 534400 -235.19533 -235.19533 -1.8030934 -5.9263029 -5.805566 6.3225888 -235.19533 0 534500 -235.19536 -235.19536 2.4922858 4.8230895 4.7447751 -2.091007 -235.19536 0 534600 -235.19538 -235.19538 -4.3801656 -3.7508029 -3.7567161 -5.6329777 -235.19538 0 534700 -235.1954 -235.1954 -1.6366864 -3.5169683 -3.458739 2.0656481 -235.1954 0 534800 -235.19541 -235.19541 2.7691179 3.555611 3.5231117 1.2286309 -235.19541 0 534900 -235.19546 -235.19546 1.6582324 1.2389259 1.2615537 2.4742178 -235.19546 0 535000 -235.19548 -235.19548 -0.057318927 0.2987172 0.21676936 -0.68744335 -235.19548 0 535100 -235.19548 -235.19548 0.096662008 0.11509647 0.17392478 0.00096477827 -235.19548 0 535200 -235.19548 -235.19548 0.4545667 0.38152111 0.4868717 0.4953073 -235.19548 0 535300 -235.19548 -235.19548 1.576008e-05 9.6508627e-05 -5.3439401e-05 4.2110146e-06 -235.19548 0 535306 -235.19548 -235.19548 1.7340299e-05 -0.00052064638 0.00066580946 -9.3142179e-05 -235.19548 0 Loop time of 0.825876 on 1 procs for 1144 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194610787 -235.195476251 -235.195476251 Force two-norm initial, final = 0.662707 1.83244e-06 Force max component initial, final = 0.505141 1.43037e-06 Final line search alpha, max atom move = 1 1.43037e-06 Iterations, force evaluations = 1144 2287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33868 | 0.33868 | 0.33868 | 0.0 | 41.01 Neigh | 0.34828 | 0.34828 | 0.34828 | 0.0 | 42.17 Comm | 0.054877 | 0.054877 | 0.054877 | 0.0 | 6.64 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.15 Other | | 0.08259 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 1370 Dangerous builds = 1282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535306 -235.19233 -235.19233 -203.53072 -162.06847 -166.17984 -282.34386 -235.19233 0 535400 -235.19317 -235.19317 -5.8528787 -18.249946 -17.428576 18.119886 -235.19317 0 535500 -235.19344 -235.19344 3.9134986 8.0556591 7.7577898 -4.072953 -235.19344 0 535600 -235.19354 -235.19354 -6.6303259 -5.6954524 -5.7630836 -8.4324416 -235.19354 0 535700 -235.19359 -235.19359 -2.372031 -5.6565466 -5.3968606 3.9373143 -235.19359 0 535800 -235.19361 -235.19361 2.4333716 4.199457 4.0588499 -0.95819211 -235.19361 0 535900 -235.19363 -235.19363 -4.6725555 -4.0115163 -4.0635512 -5.942599 -235.19363 0 536000 -235.19365 -235.19365 -1.8137374 -3.8922878 -3.7235506 2.1746262 -235.19365 0 536100 -235.19376 -235.19376 -2.3011154 -0.93494924 -0.2539323 -5.7144646 -235.19376 0 536200 -235.19377 -235.19377 0.11996143 -0.36985171 0.11375453 0.61598145 -235.19377 0 536300 -235.19377 -235.19377 -0.12073972 -0.030895859 -0.12006919 -0.21125412 -235.19377 0 536400 -235.19377 -235.19377 0.06079956 0.091867878 0.016061537 0.074469263 -235.19377 0 536500 -235.19377 -235.19377 0.0075946682 0.0075088396 0.0091896669 0.0060854979 -235.19377 0 536600 -235.19377 -235.19377 0.017748436 -0.0085129415 0.029938055 0.031820193 -235.19377 0 536643 -235.19377 -235.19377 -0.015619546 -0.018186641 -0.011455759 -0.017216236 -235.19377 0 Loop time of 0.879595 on 1 procs for 1337 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192325915 -235.193768043 -235.193768043 Force two-norm initial, final = 0.78827 7.11442e-05 Force max component initial, final = 0.606543 3.90586e-05 Final line search alpha, max atom move = 1 3.90586e-05 Iterations, force evaluations = 1337 2673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37923 | 0.37923 | 0.37923 | 0.0 | 43.11 Neigh | 0.35015 | 0.35015 | 0.35015 | 0.0 | 39.81 Comm | 0.057485 | 0.057485 | 0.057485 | 0.0 | 6.54 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 0.16 Other | | 0.09112 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1422 Dangerous builds = 1363 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536643 -235.19614 -235.19614 -271.69865 -213.13017 -184.66365 -417.30211 -235.19614 0 536700 -235.20041 -235.20041 3.7444162 12.987309 11.13011 -12.88417 -235.20041 0 536800 -235.20103 -235.20103 -3.574752 -0.94372091 -1.4459876 -8.3345477 -235.20103 0 536900 -235.20106 -235.20106 3.8285203 2.1564932 2.4842636 6.8448041 -235.20106 0 537000 -235.20108 -235.20108 -6.7489562 -8.0228714 -7.7694015 -4.4545959 -235.20108 0 537100 -235.20128 -235.20128 1.3472969 1.7210699 1.362374 0.95844683 -235.20128 0 537200 -235.20131 -235.20131 -0.29153758 -0.3684594 -0.35304364 -0.1531097 -235.20131 0 537300 -235.20133 -235.20133 -0.018216723 0.84789565 0.16527983 -1.0678256 -235.20133 0 537400 -235.20133 -235.20133 0.1572666 0.30603784 0.077909589 0.087852384 -235.20133 0 537500 -235.20133 -235.20133 0.013181248 0.010424726 0.0026104799 0.026508537 -235.20133 0 537600 -235.20133 -235.20133 0.011475235 0.029761702 0.0039158233 0.00074817837 -235.20133 0 537700 -235.20133 -235.20133 2.5107147e-05 -0.00028659801 -0.00020354512 0.00056546457 -235.20133 0 537800 -235.20133 -235.20133 5.3414591e-05 5.088979e-05 6.1379046e-05 4.7974936e-05 -235.20133 0 537823 -235.20133 -235.20133 -0.00022776365 -0.00027804615 -0.00024628214 -0.00015896266 -235.20133 0 Loop time of 0.647626 on 1 procs for 1180 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 = -235.196136797 -235.201330646 -235.201330646 Force two-norm initial, final = 1.08925 8.68587e-07 Force max component initial, final = 0.8962 5.96952e-07 Final line search alpha, max atom move = 1 5.96952e-07 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.327 | 0.327 | 0.327 | 0.0 | 50.49 Neigh | 0.2038 | 0.2038 | 0.2038 | 0.0 | 31.47 Comm | 0.04003 | 0.04003 | 0.04003 | 0.0 | 6.18 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.03 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.18 Other | | 0.07538 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 848 Dangerous builds = 737 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537823 -235.22001 -235.22001 -263.56114 -178.80584 -180.11129 -431.76629 -235.22001 0 537900 -235.22475 -235.22475 -5.6478419 -11.748664 -10.865011 5.6701486 -235.22475 0 538000 -235.22484 -235.22484 4.19838 7.4447421 6.9855518 -1.8351538 -235.22484 0 538100 -235.2249 -235.2249 -8.4873553 -7.3406018 -7.4900035 -10.631461 -235.2249 0 538200 -235.22494 -235.22494 -2.9723009 -6.7518188 -6.2177997 4.0527159 -235.22494 0 538300 -235.22498 -235.22498 2.8938013 5.0950773 4.7821359 -1.1958093 -235.22498 0 538400 -235.22501 -235.22501 -6.1708154 -5.3555519 -5.4615611 -7.6953331 -235.22501 0 538500 -235.22503 -235.22503 -2.2007648 -5.0265985 -4.6265711 3.0508752 -235.22503 0 538600 -235.22505 -235.22505 2.3628257 4.1118513 3.8627922 -0.88616633 -235.22505 0 538700 -235.22507 -235.22507 -4.8481482 -4.1305094 -4.2244779 -6.1894572 -235.22507 0 538800 -235.22509 -235.22509 -1.9313101 -4.2302543 -3.9046282 2.3409521 -235.22509 0 538900 -235.2251 -235.2251 2.3959687 3.7317077 3.5406851 -0.084486739 -235.2251 0 539000 -235.22511 -235.22511 -3.9767326 -3.3242422 -3.4101948 -5.1957609 -235.22511 0 539100 -235.22513 -235.22513 -1.760879 -3.7627904 -3.4789357 1.959089 -235.22513 0 539200 -235.22514 -235.22514 2.4328587 3.493064 3.3405859 0.46492635 -235.22514 0 539300 -235.22515 -235.22515 -3.207515 -2.5941138 -2.675666 -4.3527652 -235.22515 0 539400 -235.22515 -235.22515 -1.4683699 -3.2432092 -2.9915456 1.829645 -235.22515 0 539500 -235.22516 -235.22516 2.6404307 3.4997822 3.3751493 1.0463607 -235.22516 0 539600 -235.22517 -235.22517 -2.8511587 -2.1734681 -2.2645895 -4.1154185 -235.22517 0 539700 -235.22518 -235.22518 -1.4140541 -2.9745709 -2.7529962 1.4854047 -235.22518 0 539800 -235.22518 -235.22518 2.9479532 3.5861851 3.492132 1.7655427 -235.22518 0 539900 -235.22519 -235.22519 -2.7246422 -1.8890744 -2.0026347 -4.2822176 -235.22519 0 540000 -235.22533 -235.22533 -3.6827143 -4.5010624 -3.2170211 -3.3300593 -235.22533 0 540100 -235.22533 -235.22533 -1.1679866 -0.55718205 -2.2540261 -0.69275158 -235.22533 0 540200 -235.22534 -235.22534 -0.02579596 -0.06562998 0.03528452 -0.047042421 -235.22534 0 540300 -235.22534 -235.22534 0.10067108 0.20089742 -0.031766232 0.13288204 -235.22534 0 540389 -235.22534 -235.22534 0.0064977455 0.00027853194 0.0026611592 0.016553545 -235.22534 0 Loop time of 1.97909 on 1 procs for 2566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.220010073 -235.225335151 -235.225335151 Force two-norm initial, final = 1.08397 4.32532e-05 Force max component initial, final = 0.92683 3.55392e-05 Final line search alpha, max atom move = 1 3.55392e-05 Iterations, force evaluations = 2566 5132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76171 | 0.76171 | 0.76171 | 0.0 | 38.49 Neigh | 0.89661 | 0.89661 | 0.89661 | 0.0 | 45.30 Comm | 0.13428 | 0.13428 | 0.13428 | 0.0 | 6.79 Output | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.02 Modify | 0.002774 | 0.002774 | 0.002774 | 0.0 | 0.14 Other | | 0.1832 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 3641 Dangerous builds = 3313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540389 -235.25323 -235.25323 -210.9351 -119.77302 -159.35203 -353.68024 -235.25323 0 540400 -235.2555 -235.2555 -68.899421 -67.005999 -33.257753 -106.43451 -235.2555 0 540500 -235.25574 -235.25574 12.656392 10.70229 10.699164 16.567721 -235.25574 0 540600 -235.25586 -235.25586 -10.549853 -13.887664 -13.88918 -3.8727151 -235.25586 0 540700 -235.25593 -235.25593 -5.063632 -2.4172874 -2.409657 -10.363952 -235.25593 0 540800 -235.256 -235.256 -24.682732 -17.629588 -17.60177 -38.816837 -235.256 0 540900 -235.25602 -235.25602 -4.8427046 -5.9663987 -5.9682917 -2.5934235 -235.25602 0 541000 -235.25604 -235.25604 -2.078385 -0.42722229 -0.42131768 -5.386615 -235.25604 0 541100 -235.25605 -235.25605 2.8940799 1.635747 1.6306035 5.4158892 -235.25605 0 541200 -235.25606 -235.25606 -3.6356091 -4.5476787 -4.5495629 -1.8095856 -235.25606 0 541300 -235.25607 -235.25607 -1.3842174 -0.024943704 -0.019725466 -4.107983 -235.25607 0 541400 -235.25608 -235.25608 2.65908 1.621373 1.6166779 4.739189 -235.25608 0 541500 -235.25609 -235.25609 -7.0343575 -8.0464279 -8.0476568 -5.0089877 -235.25609 0 541600 -235.25621 -235.25621 -3.3466834 -3.7714358 -2.5708322 -3.6977821 -235.25621 0 541700 -235.25621 -235.25621 0.089558684 0.056928538 0.048653542 0.16309397 -235.25621 0 541800 -235.25622 -235.25622 0.11061229 0.092964843 0.1806328 0.058239213 -235.25622 0 541900 -235.25622 -235.25622 0.030487668 0.016072279 0.093138576 -0.017747851 -235.25622 0 542000 -235.25622 -235.25622 0.00730923 0.016379334 0.0043476199 0.0012007355 -235.25622 0 542100 -235.25622 -235.25622 0.0052494545 -0.00061208796 0.0037349355 0.012625516 -235.25622 0 542108 -235.25622 -235.25622 0.0082705391 0.0029737948 0.014432732 0.0074050906 -235.25622 0 Loop time of 1.20003 on 1 procs for 1719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.253232434 -235.256215185 -235.256215185 Force two-norm initial, final = 0.877776 4.09284e-05 Force max component initial, final = 0.758865 3.09597e-05 Final line search alpha, max atom move = 1 3.09597e-05 Iterations, force evaluations = 1719 3438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50135 | 0.50135 | 0.50135 | 0.0 | 41.78 Neigh | 0.49714 | 0.49714 | 0.49714 | 0.0 | 41.43 Comm | 0.07995 | 0.07995 | 0.07995 | 0.0 | 6.66 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.03 Modify | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.15 Other | | 0.1195 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 2060 Dangerous builds = 1903 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542108 -235.28197 -235.28197 -183.98482 -102.85161 -151.14354 -297.95932 -235.28197 0 542200 -235.28387 -235.28387 -1.5861385 -1.7319339 -2.8118773 -0.21460434 -235.28387 0 542300 -235.28391 -235.28391 -0.28600714 -0.4329781 -0.45887431 0.033830985 -235.28391 0 542400 -235.28392 -235.28392 -0.59327146 -1.0665672 -0.30208608 -0.41116113 -235.28392 0 542500 -235.28392 -235.28392 0.043453695 -0.027967552 0.022659181 0.13566946 -235.28392 0 542600 -235.28392 -235.28392 0.045090432 0.010084311 0.008093234 0.11709375 -235.28392 0 542700 -235.28392 -235.28392 0.016930718 -0.0085581289 0.0020047763 0.057345507 -235.28392 0 542800 -235.28392 -235.28392 0.0050702555 0.010815451 -0.0013920926 0.0057874081 -235.28392 0 542826 -235.28392 -235.28392 -0.00042795823 -0.00050761077 -0.00047425498 -0.00030200894 -235.28392 0 Loop time of 0.326656 on 1 procs for 718 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.281971242 -235.283922712 -235.283922712 Force two-norm initial, final = 0.754467 3.48152e-06 Force max component initial, final = 0.63909 1.08814e-06 Final line search alpha, max atom move = 0.5 5.4407e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20511 | 0.20511 | 0.20511 | 0.0 | 62.79 Neigh | 0.05455 | 0.05455 | 0.05455 | 0.0 | 16.70 Comm | 0.017973 | 0.017973 | 0.017973 | 0.0 | 5.50 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.04 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.25 Other | | 0.04806 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 224 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542826 -235.30271 -235.30271 -162.84694 -90.433772 -137.71486 -260.3922 -235.30271 0 542900 -235.30415 -235.30415 2.6881133 4.1740372 4.7116255 -0.82132282 -235.30415 0 543000 -235.30417 -235.30417 -4.2312746 -3.6971858 -3.5547171 -5.4419211 -235.30417 0 543100 -235.30418 -235.30418 -1.5445337 -3.0090479 -3.5204269 1.8958736 -235.30418 0 543200 -235.30423 -235.30423 -0.35861237 1.4227684 2.0342224 -4.5328279 -235.30423 0 543300 -235.30429 -235.30429 -0.22972332 0.12782714 -0.71086223 -0.10613486 -235.30429 0 543400 -235.3043 -235.3043 0.6619351 0.99495076 0.3783968 0.61245773 -235.3043 0 543500 -235.3043 -235.3043 -0.0056641062 -0.065633427 0.038520972 0.010120136 -235.3043 0 543600 -235.3043 -235.3043 -0.061134734 -0.07561877 -0.097416461 -0.010368973 -235.3043 0 543700 -235.3043 -235.3043 -0.0063644342 -0.0059540917 0.0043907859 -0.017529997 -235.3043 0 543723 -235.3043 -235.3043 -0.00084024286 0.0061232175 -0.0022434891 -0.006400457 -235.3043 0 Loop time of 0.521014 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.3027108 -235.30429991 -235.30429991 Force two-norm initial, final = 0.664384 2.06445e-05 Force max component initial, final = 0.558342 1.37255e-05 Final line search alpha, max atom move = 1 1.37255e-05 Iterations, force evaluations = 897 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25208 | 0.25208 | 0.25208 | 0.0 | 48.38 Neigh | 0.1746 | 0.1746 | 0.1746 | 0.0 | 33.51 Comm | 0.03316 | 0.03316 | 0.03316 | 0.0 | 6.36 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.19 Other | | 0.06005 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 737 Dangerous builds = 644 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543723 -235.31722 -235.31722 -174.71217 -91.690682 -144.40014 -288.0457 -235.31722 0 543800 -235.31994 -235.31994 -18.769908 -17.132661 -16.287846 -22.889218 -235.31994 0 543900 -235.32013 -235.32013 -7.6314022 -13.119095 -17.02257 7.2474588 -235.32013 0 544000 -235.32027 -235.32027 5.5548548 7.8916021 9.61427 -0.84130782 -235.32027 0 544100 -235.32036 -235.32036 -11.026997 -10.185438 -9.742496 -13.153057 -235.32036 0 544200 -235.32043 -235.32043 -4.8779092 -8.2705241 -10.765697 4.4024937 -235.32043 0 544300 -235.32049 -235.32049 3.6565425 5.1368459 6.256955 -0.42417325 -235.32049 0 544400 -235.32053 -235.32053 -7.5649839 -6.9547496 -6.6162355 -9.1239667 -235.32053 0 544500 -235.32084 -235.32084 -4.7757424 -5.1262968 -12.932148 3.7312178 -235.32084 0 544600 -235.32093 -235.32093 0.38298464 0.41108522 0.58802887 0.14983982 -235.32093 0 544700 -235.32093 -235.32093 -0.12136379 -0.20869019 -0.28715819 0.13175702 -235.32093 0 544800 -235.32093 -235.32093 0.0037081604 -0.0060536057 0.01187154 0.0053065471 -235.32093 0 544900 -235.32093 -235.32093 0.025828749 0.083803286 -0.0069928952 0.00067585733 -235.32093 0 545000 -235.32093 -235.32093 0.0079294987 0.014848589 0.0089811609 -4.1253939e-05 -235.32093 0 545100 -235.32093 -235.32093 0.076186783 0.03516197 0.083577313 0.10982106 -235.32093 0 545200 -235.32093 -235.32093 -0.0021327 -0.012652279 0.00050676723 0.0057474113 -235.32093 0 545300 -235.32093 -235.32093 0.012475537 0.012493293 0.0086529101 0.016280408 -235.32093 0 545400 -235.32093 -235.32093 6.4435206e-06 -6.9367619e-06 1.5691526e-05 1.0575798e-05 -235.32093 0 545500 -235.32093 -235.32093 9.3598188e-09 3.20173e-08 -1.5748521e-08 1.1810677e-08 -235.32093 0 545513 -235.32093 -235.32093 -8.5569274e-07 2.6047345e-07 -8.6990678e-07 -1.9576449e-06 -235.32093 0 Loop time of 1.0178 on 1 procs for 1790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.317224697 -235.320931445 -235.320931445 Force two-norm initial, final = 0.723942 4.76025e-09 Force max component initial, final = 0.617456 4.19711e-09 Final line search alpha, max atom move = 1 4.19711e-09 Iterations, force evaluations = 1790 3576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49842 | 0.49842 | 0.49842 | 0.0 | 48.97 Neigh | 0.3318 | 0.3318 | 0.3318 | 0.0 | 32.60 Comm | 0.064066 | 0.064066 | 0.064066 | 0.0 | 6.29 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.03 Modify | 0.0018857 | 0.0018857 | 0.0018857 | 0.0 | 0.19 Other | | 0.1213 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1342 Dangerous builds = 1187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545513 -235.3386 -235.3386 -196.85084 -94.495734 -147.08992 -348.96688 -235.3386 0 545600 -235.34402 -235.34402 -48.643986 -55.876662 -64.82932 -25.225976 -235.34402 0 545700 -235.345 -235.345 -15.620097 -8.7692579 -1.7235377 -36.367497 -235.345 0 545800 -235.34555 -235.34555 15.357676 9.6043702 3.4668604 33.001797 -235.34555 0 545900 -235.34596 -235.34596 -20.326186 -23.258553 -27.226978 -10.493028 -235.34596 0 546000 -235.34616 -235.34616 -7.1944829 -4.0830762 -0.54497224 -16.9554 -235.34616 0 546100 -235.3463 -235.3463 8.0715503 4.9680153 1.4203038 17.826332 -235.3463 0 546200 -235.34641 -235.34641 -13.046224 -14.899239 -17.478315 -6.7611172 -235.34641 0 546300 -235.3465 -235.3465 -4.6834146 -2.643634 -0.24030314 -11.166306 -235.3465 0 546400 -235.34657 -235.34657 5.6063561 3.3932236 0.79132078 12.634524 -235.34657 0 546500 -235.34663 -235.34663 -9.6861801 -11.052661 -12.983673 -5.0222063 -235.34663 0 546600 -235.34697 -235.34697 2.0522682 2.8558718 3.9188585 -0.61792557 -235.34697 0 546700 -235.34698 -235.34698 -4.2013078 -3.8315455 -3.45277 -5.3196079 -235.34698 0 546800 -235.34699 -235.34699 -1.8474231 -3.0010918 -4.5304994 1.989322 -235.34699 0 546900 -235.34701 -235.34701 2.1268147 2.7722593 3.6536482 -0.045463234 -235.34701 0 547000 -235.34731 -235.34731 -5.3695968 -2.1122666 -8.256066 -5.7404579 -235.34731 0 547100 -235.34733 -235.34733 0.20654949 -0.076298793 0.35973832 0.33620894 -235.34733 0 547200 -235.34733 -235.34733 0.14509174 0.056661066 0.67802909 -0.29941494 -235.34733 0 547300 -235.34733 -235.34733 -0.039981195 -0.024200287 -0.01198186 -0.083761439 -235.34733 0 547400 -235.34733 -235.34733 -0.035070684 0.012406315 -0.13246874 0.014850377 -235.34733 0 547500 -235.34733 -235.34733 -0.05022706 -0.046826575 -0.095291528 -0.0085630775 -235.34733 0 547600 -235.34733 -235.34733 -0.035399298 -0.030695652 -0.061969829 -0.013532412 -235.34733 0 547700 -235.34733 -235.34733 -0.01006583 -0.0054866971 -0.012992934 -0.011717859 -235.34733 0 547800 -235.34733 -235.34733 -0.0041862809 -0.0051179392 -0.0042222822 -0.0032186215 -235.34733 0 547900 -235.34733 -235.34733 -0.0016367133 0.0040422947 -0.0045968471 -0.0043555876 -235.34733 0 548000 -235.34733 -235.34733 -0.0062055946 -0.013561677 -0.0050915208 3.641377e-05 -235.34733 0 548100 -235.34733 -235.34733 -0.001902325 -0.0031754596 -0.0030844843 0.00055296888 -235.34733 0 548200 -235.34733 -235.34733 -0.00017836378 0.00059251039 -0.001097673 -2.9928712e-05 -235.34733 0 548300 -235.34733 -235.34733 -0.0018574664 -0.001372764 -0.00035961621 -0.003840019 -235.34733 0 548400 -235.34733 -235.34733 3.6429722e-05 6.2354872e-05 0.00010261746 -5.5683168e-05 -235.34733 0 548500 -235.34733 -235.34733 -3.2157511e-06 -7.3617538e-07 2.0304877e-06 -1.0941566e-05 -235.34733 0 548600 -235.34733 -235.34733 -1.0867299e-06 -1.1847487e-06 -1.300304e-06 -7.7513682e-07 -235.34733 0 548675 -235.34733 -235.34733 4.2079855e-07 5.8212146e-07 2.9994429e-07 3.803299e-07 -235.34733 0 Loop time of 1.80581 on 1 procs for 3162 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 = -235.338599755 -235.347331094 -235.347331094 Force two-norm initial, final = 0.847085 1.62752e-09 Force max component initial, final = 0.747688 1.2458e-09 Final line search alpha, max atom move = 1 1.2458e-09 Iterations, force evaluations = 3162 6321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87099 | 0.87099 | 0.87099 | 0.0 | 48.23 Neigh | 0.60611 | 0.60611 | 0.60611 | 0.0 | 33.56 Comm | 0.11533 | 0.11533 | 0.11533 | 0.0 | 6.39 Output | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.03 Modify | 0.0032463 | 0.0032463 | 0.0032463 | 0.0 | 0.18 Other | | 0.2096 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2444 Dangerous builds = 2178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548675 -235.3773 -235.3773 -124.79779 -67.584543 -43.393981 -263.41483 -235.3773 0 548700 -235.37851 -235.37851 33.290882 44.301916 55.175749 0.39498157 -235.37851 0 548800 -235.38035 -235.38035 -36.565159 -33.689904 -31.293431 -44.71214 -235.38035 0 548900 -235.38089 -235.38089 -10.679408 -17.053836 -24.86695 9.8825627 -235.38089 0 549000 -235.3811 -235.3811 6.0323427 8.0725126 10.681585 -0.65706931 -235.3811 0 549100 -235.3812 -235.3812 -10.102732 -9.3770688 -8.6482436 -12.282884 -235.3812 0 549200 -235.38125 -235.38125 -4.3617673 -6.8185416 -10.056661 3.7899006 -235.38125 0 549300 -235.38129 -235.38129 3.1753753 4.1665786 5.5082992 -0.14875184 -235.38129 0 549400 -235.38144 -235.38144 0.47978381 1.767322 3.6463753 -3.9743459 -235.38144 0 549500 -235.38154 -235.38154 -6.0786969 -7.2240668 -8.8836058 -2.1284181 -235.38154 0 549600 -235.38157 -235.38157 0.77664241 1.1987919 1.8013166 -0.67018127 -235.38157 0 549700 -235.38158 -235.38158 0.18932433 0.237965 0.1717201 0.15828789 -235.38158 0 549800 -235.38158 -235.38158 0.0067943469 -0.0016111075 0.018139867 0.0038542809 -235.38158 0 549900 -235.38158 -235.38158 -0.00019831328 -0.0015450079 -5.983793e-05 0.001009906 -235.38158 0 549935 -235.38158 -235.38158 -0.00024927406 0.0010294579 -0.00068996538 -0.0010873147 -235.38158 0 Loop time of 0.882021 on 1 procs for 1260 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.377301328 -235.381576881 -235.381576881 Force two-norm initial, final = 0.603403 3.55073e-06 Force max component initial, final = 0.563997 2.3289e-06 Final line search alpha, max atom move = 1 2.3289e-06 Iterations, force evaluations = 1260 2519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37256 | 0.37256 | 0.37256 | 0.0 | 42.24 Neigh | 0.35826 | 0.35826 | 0.35826 | 0.0 | 40.62 Comm | 0.058404 | 0.058404 | 0.058404 | 0.0 | 6.62 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.03 Modify | 0.0014296 | 0.0014296 | 0.0014296 | 0.0 | 0.16 Other | | 0.09112 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1407 Dangerous builds = 1236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549935 -235.40436 -235.40436 -3.5886147 -2.9129064 49.387835 -57.240772 -235.40436 0 550000 -235.40471 -235.40471 1.9532897 2.1518193 2.7325069 0.97554302 -235.40471 0 550100 -235.40471 -235.40471 -0.97292185 -1.2399762 -0.55744644 -1.1213429 -235.40471 0 550200 -235.40471 -235.40471 0.001121685 -0.00035038453 -8.9663191e-05 0.0038051027 -235.40471 0 550300 -235.40471 -235.40471 -0.012046791 -0.054828526 0.033817728 -0.015129576 -235.40471 0 550400 -235.40471 -235.40471 -0.0040725794 4.8876049e-05 -0.01374682 0.001480206 -235.40471 0 550500 -235.40471 -235.40471 -0.0031701685 -0.0053270958 -0.0024870418 -0.0016963677 -235.40471 0 550600 -235.40471 -235.40471 -0.0013196501 -0.00024590153 -0.0037684261 5.5377318e-05 -235.40471 0 550633 -235.40471 -235.40471 0.0010295286 0.0011055128 0.00093653016 0.0010465428 -235.40471 0 Loop time of 0.273313 on 1 procs for 698 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.4043562 -235.404707772 -235.404707772 Force two-norm initial, final = 0.16774 4.17552e-06 Force max component initial, final = 0.122522 2.36642e-06 Final line search alpha, max atom move = 1 2.36642e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19922 | 0.19922 | 0.19922 | 0.0 | 72.89 Neigh | 0.013138 | 0.013138 | 0.013138 | 0.0 | 4.81 Comm | 0.013625 | 0.013625 | 0.013625 | 0.0 | 4.99 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.05 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.28 Other | | 0.04643 | | | 16.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 52 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550633 -235.41093 -235.41093 86.068618 41.02553 100.58633 116.594 -235.41093 0 550700 -235.41129 -235.41129 -1.9345912 0.014012946 -11.705838 5.8880518 -235.41129 0 550800 -235.41131 -235.41131 0.17548089 -0.78386982 0.35386766 0.95644484 -235.41131 0 550900 -235.41132 -235.41132 -0.11936512 -0.12014116 -0.39652729 0.15857309 -235.41132 0 551000 -235.41132 -235.41132 0.00028216453 -0.00011778515 0.012095383 -0.011131104 -235.41132 0 551100 -235.41132 -235.41132 -0.020164802 -0.028970501 -0.027806637 -0.0037172684 -235.41132 0 551200 -235.41132 -235.41132 -0.0012621113 0.00026611174 0.0017091013 -0.0057615468 -235.41132 0 551257 -235.41132 -235.41132 0.00030262885 0.00041268856 0.00086575536 -0.00037055737 -235.41132 0 Loop time of 0.23999 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.410932762 -235.411316218 -235.411316218 Force two-norm initial, final = 0.34316 2.49963e-06 Force max component initial, final = 0.249566 1.85293e-06 Final line search alpha, max atom move = 1 1.85293e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16004 | 0.16004 | 0.16004 | 0.0 | 66.68 Neigh | 0.028892 | 0.028892 | 0.028892 | 0.0 | 12.04 Comm | 0.013051 | 0.013051 | 0.013051 | 0.0 | 5.44 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.04 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.26 Other | | 0.03728 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 114 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551257 -235.40495 -235.40495 152.90995 77.327901 123.08352 258.31843 -235.40495 0 551300 -235.40706 -235.40706 4.9766233 8.3498066 8.9541904 -2.374127 -235.40706 0 551400 -235.40715 -235.40715 -10.14285 -9.181244 -9.0186122 -12.228695 -235.40715 0 551500 -235.40721 -235.40721 -3.5047464 -7.073554 -7.6969586 4.2562734 -235.40721 0 551600 -235.40725 -235.40725 2.7631822 4.5844104 4.9014461 -1.1963099 -235.40725 0 551700 -235.40739 -235.40739 1.4003183 -0.354996 -0.64998249 5.2059333 -235.40739 0 551800 -235.40748 -235.40748 -0.4805182 -0.86936052 -0.9379326 0.36573852 -235.40748 0 551900 -235.40749 -235.40749 0.13092972 0.26106121 -0.10117274 0.23290069 -235.40749 0 552000 -235.40749 -235.40749 -0.072361217 -0.076154177 -0.05795605 -0.082973425 -235.40749 0 552100 -235.40749 -235.40749 -0.079968086 -0.097772092 -0.028333695 -0.11379847 -235.40749 0 552200 -235.40749 -235.40749 -0.090777915 -0.1455724 -0.074592749 -0.052168598 -235.40749 0 552300 -235.40749 -235.40749 -0.0055229122 -0.0061807113 -0.0055365807 -0.0048514446 -235.40749 0 552371 -235.40749 -235.40749 0.002230987 0.0083716659 0.0090926059 -0.010771311 -235.40749 0 Loop time of 0.625174 on 1 procs for 1114 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.40494563 -235.40749039 -235.40749039 Force two-norm initial, final = 0.643398 3.51463e-05 Force max component initial, final = 0.553016 2.30561e-05 Final line search alpha, max atom move = 1 2.30561e-05 Iterations, force evaluations = 1114 2227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3075 | 0.3075 | 0.3075 | 0.0 | 49.19 Neigh | 0.20304 | 0.20304 | 0.20304 | 0.0 | 32.48 Comm | 0.039742 | 0.039742 | 0.039742 | 0.0 | 6.36 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.18 Other | | 0.07355 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 869 Dangerous builds = 770 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552371 -235.39789 -235.39789 172.51552 90.499829 129.27795 297.76879 -235.39789 0 552400 -235.40054 -235.40054 -68.202346 -46.440153 -44.801596 -113.36529 -235.40054 0 552500 -235.40069 -235.40069 -9.2900519 -11.453842 -11.560885 -4.8554288 -235.40069 0 552600 -235.40073 -235.40073 -4.141485 -1.5590827 -1.3837446 -9.4816278 -235.40073 0 552700 -235.40077 -235.40077 4.3432186 2.4065156 2.2769706 8.3461697 -235.40077 0 552800 -235.40086 -235.40086 -3.4237045 -2.8927861 -2.850113 -4.5282144 -235.40086 0 552900 -235.40087 -235.40087 -1.4369192 -3.0197905 -3.1117606 1.8207936 -235.40087 0 553000 -235.40088 -235.40088 2.5089387 3.2933833 3.3347248 0.89870786 -235.40088 0 553100 -235.40098 -235.40098 -2.4441872 -2.4989 -2.5066253 -2.3270364 -235.40098 0 553200 -235.401 -235.401 -1.2900257 1.3624543 -2.7868102 -2.4457211 -235.401 0 553300 -235.401 -235.401 -1.0130268 -1.060057 -0.31074445 -1.6682791 -235.401 0 553400 -235.40101 -235.40101 0.072321896 0.049707492 0.057017188 0.11024101 -235.40101 0 553500 -235.40101 -235.40101 0.0024511749 -0.0063323395 0.0038225988 0.0098632654 -235.40101 0 553600 -235.40101 -235.40101 0.0062585801 0.0067338808 0.0085836855 0.0034581741 -235.40101 0 553700 -235.40101 -235.40101 0.00073677473 0.00053830339 0.0026624209 -0.00099040009 -235.40101 0 553800 -235.40101 -235.40101 8.1387174e-06 0.0023049206 -0.0014911249 -0.0007893795 -235.40101 0 553900 -235.40101 -235.40101 -0.00041307455 -0.00049184896 -0.00034243898 -0.00040493571 -235.40101 0 554000 -235.40101 -235.40101 -1.2111976e-06 6.9434318e-07 -3.7952033e-06 -5.3273278e-07 -235.40101 0 554100 -235.40101 -235.40101 -4.8613253e-08 -9.9685636e-08 -4.0822474e-08 -5.3316481e-09 -235.40101 0 554175 -235.40101 -235.40101 8.5382171e-09 7.0560351e-09 8.2297576e-10 1.773564e-08 -235.40101 0 Loop time of 1.02346 on 1 procs for 1804 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 = -235.397888589 -235.401005882 -235.401005882 Force two-norm initial, final = 0.731938 4.27488e-11 Force max component initial, final = 0.637661 3.79748e-11 Final line search alpha, max atom move = 1 3.79748e-11 Iterations, force evaluations = 1804 3607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52875 | 0.52875 | 0.52875 | 0.0 | 51.66 Neigh | 0.30313 | 0.30313 | 0.30313 | 0.0 | 29.62 Comm | 0.063127 | 0.063127 | 0.063127 | 0.0 | 6.17 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.03 Modify | 0.0020449 | 0.0020449 | 0.0020449 | 0.0 | 0.20 Other | | 0.1261 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1249 Dangerous builds = 1110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554175 -235.37634 -235.37634 39.722231 16.727207 -6.1372485 108.57673 -235.37634 0 554200 -235.37675 -235.37675 -4.5593016 -11.713289 -16.910957 14.946342 -235.37675 0 554300 -235.37683 -235.37683 2.7791155 4.5658704 4.8697387 -1.0982628 -235.37683 0 554400 -235.37685 -235.37685 -4.3277355 -3.7951794 -3.6752908 -5.5127364 -235.37685 0 554500 -235.37686 -235.37686 -1.3850846 -2.8292251 -3.0724546 1.746426 -235.37686 0 554600 -235.3769 -235.3769 0.44352097 0.3517357 0.2710894 0.7077378 -235.3769 0 554700 -235.3769 -235.3769 -0.066177307 -0.15188963 -0.077074394 0.030432099 -235.3769 0 554800 -235.3769 -235.3769 0.041713144 0.090830421 0.005569619 0.028739393 -235.3769 0 554858 -235.3769 -235.3769 0.015068766 0.017992867 0.014064215 0.013149216 -235.3769 0 Loop time of 0.412745 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 = -235.376338923 -235.376902817 -235.376902817 Force two-norm initial, final = 0.241663 7.42351e-05 Force max component initial, final = 0.232588 3.85476e-05 Final line search alpha, max atom move = 1 3.85476e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19088 | 0.19088 | 0.19088 | 0.0 | 46.25 Neigh | 0.14905 | 0.14905 | 0.14905 | 0.0 | 36.11 Comm | 0.02671 | 0.02671 | 0.02671 | 0.0 | 6.47 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.19 Other | | 0.0452 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 652 Dangerous builds = 579 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554858 -235.36317 -235.36317 144.87569 69.025356 122.82857 242.77315 -235.36317 0 554900 -235.36461 -235.36461 3.2586071 3.0006092 4.8294965 1.9457157 -235.36461 0 555000 -235.36467 -235.36467 -3.5146546 -4.3578235 -4.339922 -1.8462184 -235.36467 0 555100 -235.36468 -235.36468 -0.34374574 -0.73694012 -0.73983221 0.4455351 -235.36468 0 555200 -235.36471 -235.36471 -1.2917435 -1.0930447 -1.2929452 -1.4892405 -235.36471 0 555300 -235.36471 -235.36471 0.17824494 0.21013984 0.44261564 -0.11802065 -235.36471 0 555400 -235.36471 -235.36471 0.091091085 0.15330211 0.062136613 0.057834535 -235.36471 0 555500 -235.36471 -235.36471 -0.099859872 -0.063339598 0.0049464208 -0.24118644 -235.36471 0 555600 -235.36471 -235.36471 -0.013916721 -0.036076807 -0.0040676497 -0.0016057063 -235.36471 0 555700 -235.36471 -235.36471 -0.020802207 -0.05138904 -0.0014143822 -0.0096031982 -235.36471 0 555800 -235.36471 -235.36471 -0.01172433 -0.039450985 0.0036231968 0.00065479907 -235.36471 0 555900 -235.36471 -235.36471 -0.010316145 -0.010919504 -0.0057984054 -0.014230525 -235.36471 0 556000 -235.36471 -235.36471 0.00065849753 0.0096720327 -0.0081338846 0.00043734446 -235.36471 0 556100 -235.36471 -235.36471 -0.0063230171 -0.0093855554 -0.0036483651 -0.0059351307 -235.36471 0 556135 -235.36471 -235.36471 0.018214976 0.019459317 0.015045964 0.020139646 -235.36471 0 Loop time of 0.556343 on 1 procs for 1277 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.363166808 -235.36470838 -235.36470838 Force two-norm initial, final = 0.607345 6.87323e-05 Force max component initial, final = 0.520097 4.3144e-05 Final line search alpha, max atom move = 1 4.3144e-05 Iterations, force evaluations = 1277 2553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35406 | 0.35406 | 0.35406 | 0.0 | 63.64 Neigh | 0.086682 | 0.086682 | 0.086682 | 0.0 | 15.58 Comm | 0.031158 | 0.031158 | 0.031158 | 0.0 | 5.60 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.05 Modify | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 0.24 Other | | 0.08282 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 369 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556135 -235.34254 -235.34254 95.728885 16.88465 89.430629 180.87138 -235.34254 0 556200 -235.34324 -235.34324 3.4645306 6.1584162 5.6792337 -1.444058 -235.34324 0 556300 -235.34327 -235.34327 -4.9075598 -4.2325383 -4.2915076 -6.1986334 -235.34327 0 556400 -235.34328 -235.34328 -1.6874816 -3.6440514 -3.3116121 1.8932188 -235.34328 0 556500 -235.34333 -235.34333 2.8902011 3.86803 3.6911166 1.1114568 -235.34333 0 556600 -235.34335 -235.34335 17.714063 18.431904 16.766209 17.944075 -235.34335 0 556700 -235.34336 -235.34336 -0.38648572 -0.3841164 -0.39536809 -0.37997266 -235.34336 0 556800 -235.34336 -235.34336 0.078331407 0.039943098 0.12387029 0.071180835 -235.34336 0 556900 -235.34336 -235.34336 0.056292516 0.091153091 0.061200161 0.016524297 -235.34336 0 557000 -235.34336 -235.34336 -0.013201207 -0.017442232 -0.0075288184 -0.014632571 -235.34336 0 557100 -235.34336 -235.34336 -0.012254639 -0.0131201 -0.011207225 -0.012436593 -235.34336 0 557200 -235.34336 -235.34336 -0.00010028394 0.00051829379 5.5778067e-05 -0.00087492367 -235.34336 0 557293 -235.34336 -235.34336 -0.0038739499 -0.0039988306 -0.0039071365 -0.0037158824 -235.34336 0 Loop time of 0.612173 on 1 procs for 1158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.342539166 -235.343362084 -235.343362084 Force two-norm initial, final = 0.43839 1.46143e-05 Force max component initial, final = 0.38759 8.57358e-06 Final line search alpha, max atom move = 1 8.57358e-06 Iterations, force evaluations = 1158 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33201 | 0.33201 | 0.33201 | 0.0 | 54.23 Neigh | 0.16419 | 0.16419 | 0.16419 | 0.0 | 26.82 Comm | 0.036515 | 0.036515 | 0.036515 | 0.0 | 5.96 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.20 Other | | 0.07805 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 666 Dangerous builds = 587 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557293 -235.31303 -235.31303 66.394929 -18.021616 58.562028 158.64437 -235.31303 0 557300 -235.31336 -235.31336 72.136664 143.33106 -12.594969 85.673903 -235.31336 0 557400 -235.31377 -235.31377 1.1767233 1.1579964 1.1528842 1.2192892 -235.31377 0 557500 -235.31378 -235.31378 -1.2231135 -2.2753745 -0.02767679 -1.3662891 -235.31378 0 557600 -235.31378 -235.31378 0.0038654305 -0.017510912 0.034293244 -0.005186041 -235.31378 0 557700 -235.31378 -235.31378 0.0026234786 -0.011860972 0.061712446 -0.041981038 -235.31378 0 557800 -235.31378 -235.31378 0.031396429 0.031034435 0.03686089 0.026293961 -235.31378 0 557900 -235.31378 -235.31378 0.001051803 0.00034841065 -0.0038765363 0.0066835347 -235.31378 0 558000 -235.31378 -235.31378 0.0033879554 0.0044217017 0.0041348668 0.0016072978 -235.31378 0 558001 -235.31378 -235.31378 -0.00096495129 0.0010282781 0.0005628584 -0.0044859903 -235.31378 0 Loop time of 0.305488 on 1 procs for 708 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 = -235.313026604 -235.313782803 -235.313782803 Force two-norm initial, final = 0.369791 1.00011e-05 Force max component initial, final = 0.340019 9.61284e-06 Final line search alpha, max atom move = 1 9.61284e-06 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20315 | 0.20315 | 0.20315 | 0.0 | 66.50 Neigh | 0.037391 | 0.037391 | 0.037391 | 0.0 | 12.24 Comm | 0.016418 | 0.016418 | 0.016418 | 0.0 | 5.37 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.04 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.26 Other | | 0.0476 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 162 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558001 -235.28114 -235.28114 87.326003 14.538815 47.447307 199.99189 -235.28114 0 558100 -235.28234 -235.28234 -10.876554 -9.5489422 -10.020115 -13.060604 -235.28234 0 558200 -235.28239 -235.28239 -4.0139462 -8.6522629 -6.830727 3.4411514 -235.28239 0 558300 -235.28242 -235.28242 2.6144812 4.4219826 3.7064571 -0.28499625 -235.28242 0 558400 -235.28251 -235.28251 -2.3488563 -2.0796207 -2.140998 -2.8259501 -235.28251 0 558500 -235.28254 -235.28254 0.88800227 0.95509337 0.28353004 1.4253834 -235.28254 0 558600 -235.28254 -235.28254 0.18752523 0.25432856 0.004546183 0.30370095 -235.28254 0 558700 -235.28254 -235.28254 0.024250829 -0.021368383 0.061164934 0.032955936 -235.28254 0 558800 -235.28254 -235.28254 -0.0016932494 -0.0016254102 -0.0026874471 -0.00076689096 -235.28254 0 558858 -235.28254 -235.28254 -0.00033581338 -0.0013664019 0.00021669783 0.00014226394 -235.28254 0 Loop time of 0.511629 on 1 procs for 857 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 = -235.281141201 -235.282539712 -235.282539712 Force two-norm initial, final = 0.449958 3.02255e-06 Force max component initial, final = 0.428689 2.92977e-06 Final line search alpha, max atom move = 1 2.92977e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24434 | 0.24434 | 0.24434 | 0.0 | 47.76 Neigh | 0.17454 | 0.17454 | 0.17454 | 0.0 | 34.11 Comm | 0.032384 | 0.032384 | 0.032384 | 0.0 | 6.33 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.19 Other | | 0.05928 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 708 Dangerous builds = 616 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558858 -235.25737 -235.25737 125.29731 84.940208 37.000343 253.95138 -235.25737 0 558900 -235.25934 -235.25934 -13.20524 -27.775475 -17.880924 6.0406801 -235.25934 0 559000 -235.25974 -235.25974 8.0682747 13.177521 11.407708 -0.38040504 -235.25974 0 559100 -235.25987 -235.25987 -11.147274 -9.80378 -10.281846 -13.356196 -235.25987 0 559200 -235.25994 -235.25994 -4.2633441 -9.1076273 -7.590069 3.907664 -235.25994 0 559300 -235.25998 -235.25998 2.8650856 4.7470611 4.1530785 -0.30488301 -235.25998 0 559400 -235.26 -235.26 -5.2586571 -4.5332279 -4.7690231 -6.4737202 -235.26 0 559500 -235.26002 -235.26002 -1.9878978 -4.5160033 -3.7361534 2.2884633 -235.26002 0 559600 -235.2601 -235.2601 -8.8094871 -3.5581632 -5.1131217 -17.757176 -235.2601 0 559700 -235.26016 -235.26016 0.42212081 1.7340212 0.95514962 -1.4228084 -235.26016 0 559800 -235.26017 -235.26017 -0.6028001 -0.62103449 -0.65034661 -0.53701919 -235.26017 0 559900 -235.26017 -235.26017 0.049701096 0.037238952 0.050220395 0.061643942 -235.26017 0 560000 -235.26017 -235.26017 0.0081560456 0.00482193 0.013603808 0.0060423987 -235.26017 0 560100 -235.26017 -235.26017 0.0041220543 -0.00021602994 0.014143479 -0.0015612864 -235.26017 0 560147 -235.26017 -235.26017 -0.0052063903 -0.00019709442 -0.019557414 0.0041353377 -235.26017 0 Loop time of 0.828132 on 1 procs for 1289 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.257372433 -235.260166196 -235.260166196 Force two-norm initial, final = 0.59117 4.41897e-05 Force max component initial, final = 0.544441 4.19604e-05 Final line search alpha, max atom move = 1 4.19604e-05 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36852 | 0.36852 | 0.36852 | 0.0 | 44.50 Neigh | 0.31461 | 0.31461 | 0.31461 | 0.0 | 37.99 Comm | 0.053753 | 0.053753 | 0.053753 | 0.0 | 6.49 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.03 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.17 Other | | 0.08961 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5855 Ave neighs/atom = 50.4741 Neighbor list builds = 1252 Dangerous builds = 1104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560147 -235.25156 -235.25156 117.98433 109.13852 25.279649 219.53484 -235.25156 0 560200 -235.25308 -235.25308 -11.944375 -24.578264 -23.617573 12.362712 -235.25308 0 560300 -235.25333 -235.25333 5.7753824 9.5617505 9.3215777 -1.5571811 -235.25333 0 560400 -235.25341 -235.25341 -8.5378125 -7.6450334 -7.7134712 -10.254933 -235.25341 0 560500 -235.25344 -235.25344 -2.7106193 -5.770339 -5.676451 3.3149321 -235.25344 0 560600 -235.25347 -235.25347 2.3709763 3.9065316 3.8543506 -0.64795325 -235.25347 0 560700 -235.25348 -235.25348 -4.1932679 -3.5997802 -3.6277237 -5.3522998 -235.25348 0 560800 -235.25349 -235.25349 -1.6635283 -3.4963049 -3.4447667 1.9504867 -235.25349 0 560900 -235.2535 -235.2535 2.6281846 3.4474365 3.4273092 1.009808 -235.2535 0 561000 -235.25351 -235.25351 -2.7821799 -2.0784469 -2.1035676 -4.1645251 -235.25351 0 561100 -235.25352 -235.25352 -1.412112 -3.5407197 -3.4845663 2.7889499 -235.25352 0 561200 -235.25358 -235.25358 -0.95562987 -0.090309667 -3.2150273 0.43844736 -235.25358 0 561300 -235.25358 -235.25358 -0.70643336 -1.6005615 -0.38171085 -0.13702776 -235.25358 0 561400 -235.25359 -235.25359 0.02778776 0.025048267 0.050468682 0.0078463304 -235.25359 0 561500 -235.25359 -235.25359 -0.030524248 -0.019694354 -0.067992032 -0.0038863592 -235.25359 0 561600 -235.25359 -235.25359 -5.6805229e-06 -5.3661986e-05 -2.1021335e-05 5.7641753e-05 -235.25359 0 561634 -235.25359 -235.25359 1.3798082e-05 7.4274258e-05 6.9147584e-05 -0.0001020276 -235.25359 0 Loop time of 1.02219 on 1 procs for 1487 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 = -235.251555751 -235.253585995 -235.253585995 Force two-norm initial, final = 0.538322 3.22726e-07 Force max component initial, final = 0.470779 2.18773e-07 Final line search alpha, max atom move = 1 2.18773e-07 Iterations, force evaluations = 1487 2972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43668 | 0.43668 | 0.43668 | 0.0 | 42.72 Neigh | 0.41069 | 0.41069 | 0.41069 | 0.0 | 40.18 Comm | 0.06752 | 0.06752 | 0.06752 | 0.0 | 6.61 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.03 Modify | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.16 Other | | 0.1054 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5855 Ave neighs/atom = 50.4741 Neighbor list builds = 1692 Dangerous builds = 1520 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561634 -235.25266 -235.25266 19.23811 5.1302916 8.9841019 43.599937 -235.25266 0 561700 -235.25272 -235.25272 -0.4665928 -1.2815617 -0.86044804 0.74223136 -235.25272 0 561800 -235.25273 -235.25273 -0.013897905 -0.064989128 0.018579227 0.004716187 -235.25273 0 561900 -235.25273 -235.25273 -0.03442923 -0.048287277 -0.03266255 -0.022337863 -235.25273 0 562000 -235.25273 -235.25273 0.036331713 0.059930783 0.011916024 0.037148333 -235.25273 0 562100 -235.25273 -235.25273 0.00022520902 0.0018821054 -0.0018492711 0.00064279273 -235.25273 0 562200 -235.25273 -235.25273 -0.0015297217 -0.003131624 -0.0010612094 -0.00039633169 -235.25273 0 562300 -235.25273 -235.25273 -3.431454e-05 -4.3995223e-05 -2.2617962e-05 -3.6330435e-05 -235.25273 0 562394 -235.25273 -235.25273 4.7903964e-10 4.7332191e-08 3.5949628e-08 -8.18447e-08 -235.25273 0 Loop time of 0.284605 on 1 procs for 760 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 = -235.252661094 -235.252725224 -235.252725224 Force two-norm initial, final = 0.097828 3.22155e-10 Force max component initial, final = 0.0935175 1.75538e-10 Final line search alpha, max atom move = 0.5 8.77692e-11 Iterations, force evaluations = 760 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20674 | 0.20674 | 0.20674 | 0.0 | 72.64 Neigh | 0.014441 | 0.014441 | 0.014441 | 0.0 | 5.07 Comm | 0.014501 | 0.014501 | 0.014501 | 0.0 | 5.10 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.04 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.27 Other | | 0.04803 | | | 16.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 54 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562394 -235.25258 -235.25258 3.0013116 0.55487768 1.4968887 6.9521684 -235.25258 0 562400 -235.25258 -235.25258 3.9097218 3.9744705 3.1223373 4.6323575 -235.25258 0 562500 -235.25258 -235.25258 0.0087191876 0.0056300242 0.11685003 -0.096322494 -235.25258 0 562600 -235.25258 -235.25258 -0.01010042 -0.04159408 -0.0033690049 0.014661824 -235.25258 0 562700 -235.25258 -235.25258 -0.037767417 -0.034154941 -0.013978142 -0.065169168 -235.25258 0 562800 -235.25258 -235.25258 -0.00024080703 0.0038846219 0.0029425784 -0.0075496214 -235.25258 0 562876 -235.25258 -235.25258 -7.7013287e-06 -6.5376671e-05 -0.00014679757 0.00018907026 -235.25258 0 Loop time of 0.178434 on 1 procs for 482 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 = -235.252577682 -235.252579295 -235.252579295 Force two-norm initial, final = 0.015567 5.84439e-07 Force max component initial, final = 0.0149121 4.05544e-07 Final line search alpha, max atom move = 1 4.05544e-07 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13579 | 0.13579 | 0.13579 | 0.0 | 76.10 Neigh | 0.0025599 | 0.0025599 | 0.0025599 | 0.0 | 1.43 Comm | 0.0086749 | 0.0086749 | 0.0086749 | 0.0 | 4.86 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.05 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.28 Other | | 0.03082 | | | 17.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562876 -235.25312 -235.25312 -11.530973 -2.0866805 -5.6578386 -26.848401 -235.25312 0 562900 -235.25314 -235.25314 -1.1943169 0.41528455 0.42749375 -4.4257291 -235.25314 0 563000 -235.25315 -235.25315 1.6899825 1.8503194 1.8518821 1.3677461 -235.25315 0 563100 -235.25315 -235.25315 -0.66457592 -0.30261871 -1.8757443 0.18463524 -235.25315 0 563200 -235.25315 -235.25315 0.0016083716 0.023193495 -0.023272552 0.0049041725 -235.25315 0 563300 -235.25315 -235.25315 0.031146069 0.045409839 0.0062679552 0.041760413 -235.25315 0 563400 -235.25315 -235.25315 0.0037663219 0.0049061765 0.002840401 0.0035523881 -235.25315 0 563491 -235.25315 -235.25315 -0.00054889946 -0.00076267206 -0.00017062662 -0.00071339969 -235.25315 0 Loop time of 0.25937 on 1 procs for 615 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.253124969 -235.25314952 -235.25314952 Force two-norm initial, final = 0.0600562 2.3799e-06 Force max component initial, final = 0.057589 1.63584e-06 Final line search alpha, max atom move = 1 1.63584e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15858 | 0.15858 | 0.15858 | 0.0 | 61.14 Neigh | 0.048839 | 0.048839 | 0.048839 | 0.0 | 18.83 Comm | 0.014816 | 0.014816 | 0.014816 | 0.0 | 5.71 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.23 Other | | 0.03647 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 214 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563491 -235.25524 -235.25524 -55.931038 -43.841514 -14.017886 -109.93371 -235.25524 0 563500 -235.25535 -235.25535 -14.19329 -26.425392 -26.829332 10.674854 -235.25535 0 563600 -235.25564 -235.25564 5.9174069 10.621556 9.8815254 -2.7508611 -235.25564 0 563700 -235.25572 -235.25572 -7.9641767 -6.8802092 -7.0694795 -9.9428414 -235.25572 0 563800 -235.25575 -235.25575 -1.9994369 -4.5694785 -4.0489111 2.620079 -235.25575 0 563900 -235.2558 -235.2558 0.64553854 -0.034432592 0.09828485 1.8727634 -235.2558 0 564000 -235.25581 -235.25581 -2.2618405 -2.1966984 -3.2820216 -1.3068014 -235.25581 0 564100 -235.25581 -235.25581 -0.01724766 -0.031192586 -0.01848861 -0.0020617849 -235.25581 0 564200 -235.25581 -235.25581 0.06690008 0.0042679027 0.11093732 0.085495012 -235.25581 0 564300 -235.25581 -235.25581 -0.00030660227 -0.0053176197 -0.00069753062 0.0050953435 -235.25581 0 564400 -235.25581 -235.25581 -2.5117448e-05 0.0021854083 0.0036587804 -0.0059195411 -235.25581 0 564500 -235.25581 -235.25581 -0.0026324878 -0.0090699647 0.0068478019 -0.0056753004 -235.25581 0 564600 -235.25581 -235.25581 -0.00024865474 0.0013076022 -0.0017809788 -0.00027258765 -235.25581 0 564700 -235.25581 -235.25581 -0.000100457 -0.000108519 -0.00012818759 -6.4664408e-05 -235.25581 0 564748 -235.25581 -235.25581 -0.00039380659 8.7476596e-06 -0.00031799739 -0.00087217005 -235.25581 0 Loop time of 0.565806 on 1 procs for 1257 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.255243129 -235.255812978 -235.255812978 Force two-norm initial, final = 0.260366 2.01593e-06 Force max component initial, final = 0.2358 1.87089e-06 Final line search alpha, max atom move = 1 1.87089e-06 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31049 | 0.31049 | 0.31049 | 0.0 | 54.88 Neigh | 0.15003 | 0.15003 | 0.15003 | 0.0 | 26.52 Comm | 0.034085 | 0.034085 | 0.034085 | 0.0 | 6.02 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.03 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.20 Other | | 0.06989 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 712 Dangerous builds = 636 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564748 -235.26866 -235.26866 -127.89714 -111.3845 -25.743558 -246.56337 -235.26866 0 564800 -235.27015 -235.27015 33.51611 15.309964 21.212225 64.02614 -235.27015 0 564900 -235.27106 -235.27106 -27.382714 -35.548363 -32.543971 -14.055806 -235.27106 0 565000 -235.27133 -235.27133 -7.927806 -1.5655664 -3.7656423 -18.452209 -235.27133 0 565100 -235.27144 -235.27144 8.5757909 7.8602599 8.1108192 9.7562936 -235.27144 0 565200 -235.27149 -235.27149 -8.1214167 -10.61113 -9.658789 -4.094331 -235.27149 0 565300 -235.27152 -235.27152 -3.1628207 -0.55580193 -1.5041118 -7.4285482 -235.27152 0 565400 -235.27155 -235.27155 3.7199658 1.7201711 2.4505344 6.989192 -235.27155 0 565500 -235.27166 -235.27166 0.66454739 2.5590694 1.8391888 -2.4046161 -235.27166 0 565600 -235.27171 -235.27171 -0.66452728 0.26371711 -1.4365557 -0.82074328 -235.27171 0 565700 -235.27171 -235.27171 0.066053572 0.092971863 0.058071333 0.047117519 -235.27171 0 565800 -235.27171 -235.27171 -0.015552881 -0.060062637 -0.048495205 0.061899199 -235.27171 0 565900 -235.27171 -235.27171 -0.00033548909 0.002378411 -0.001639821 -0.0017450574 -235.27171 0 565923 -235.27171 -235.27171 -1.0161124e-06 1.194924e-06 -1.1745798e-05 7.5025362e-06 -235.27171 0 Loop time of 0.760827 on 1 procs for 1175 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.268664071 -235.271713538 -235.271713538 Force two-norm initial, final = 0.594024 7.21412e-08 Force max component initial, final = 0.5288 2.5169e-08 Final line search alpha, max atom move = 0.5 1.25845e-08 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32828 | 0.32828 | 0.32828 | 0.0 | 43.15 Neigh | 0.30323 | 0.30323 | 0.30323 | 0.0 | 39.85 Comm | 0.049945 | 0.049945 | 0.049945 | 0.0 | 6.56 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.16 Other | | 0.07796 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1280 Dangerous builds = 1139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565923 -235.29875 -235.29875 -104.57686 -52.763034 -35.872534 -225.09502 -235.29875 0 566000 -235.30004 -235.30004 -32.485286 -27.935755 -29.104054 -40.416049 -235.30004 0 566100 -235.30044 -235.30044 -7.22447 -16.762697 -13.458137 8.5474243 -235.30044 0 566200 -235.30055 -235.30055 4.1896013 7.4327727 6.2875767 -1.1515455 -235.30055 0 566300 -235.3006 -235.3006 -6.5161809 -5.5418907 -5.8253031 -8.181349 -235.3006 0 566400 -235.30062 -235.30062 -2.2251435 -5.2970325 -4.2142166 2.8358186 -235.30062 0 566500 -235.30064 -235.30064 2.2830354 3.9079848 3.3217124 -0.38059107 -235.30064 0 566600 -235.30065 -235.30065 -3.7982032 -3.0994786 -3.3127699 -4.9823609 -235.30065 0 566700 -235.30074 -235.30074 0.27991019 -0.046564139 0.17781373 0.70848098 -235.30074 0 566800 -235.30076 -235.30076 -0.62588452 -0.80561679 -0.73805027 -0.3339865 -235.30076 0 566900 -235.30076 -235.30076 -0.086645155 -0.07844343 -0.11520852 -0.066283518 -235.30076 0 567000 -235.30076 -235.30076 0.0001950344 0.00017741825 0.00022762122 0.00018006373 -235.30076 0 567100 -235.30076 -235.30076 -0.00093201245 -0.0023531498 -0.001667313 0.0012244254 -235.30076 0 567200 -235.30076 -235.30076 0.000307014 0.00025795962 0.00072571483 -6.2632446e-05 -235.30076 0 567300 -235.30076 -235.30076 -9.5363264e-05 -4.0384727e-05 -0.00028541476 3.9709696e-05 -235.30076 0 567336 -235.30076 -235.30076 2.1711452e-08 1.1799103e-06 -5.3433429e-07 -5.8044162e-07 -235.30076 0 Loop time of 0.800605 on 1 procs for 1413 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.298748634 -235.30076077 -235.30076077 Force two-norm initial, final = 0.511645 2.32972e-08 Force max component initial, final = 0.482622 5.23845e-09 Final line search alpha, max atom move = 0.5 2.61922e-09 Iterations, force evaluations = 1413 2825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36803 | 0.36803 | 0.36803 | 0.0 | 45.97 Neigh | 0.29331 | 0.29331 | 0.29331 | 0.0 | 36.64 Comm | 0.051604 | 0.051604 | 0.051604 | 0.0 | 6.45 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.03 Modify | 0.0013621 | 0.0013621 | 0.0013621 | 0.0 | 0.17 Other | | 0.08608 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1282 Dangerous builds = 1133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567336 -235.33119 -235.33119 -69.076045 6.892323 -48.019487 -166.10097 -235.33119 0 567400 -235.33196 -235.33196 4.788357 1.6198116 2.2587408 10.486519 -235.33196 0 567500 -235.33199 -235.33199 -6.0013635 -7.6423096 -7.2297434 -3.1320375 -235.33199 0 567600 -235.33201 -235.33201 -2.340526 -0.37432381 -0.78874062 -5.8585136 -235.33201 0 567700 -235.33205 -235.33205 -1.9441228 -1.529443 -1.6032262 -2.6996991 -235.33205 0 567800 -235.33209 -235.33209 -2.0972325 -0.49909653 0.74587951 -6.5384806 -235.33209 0 567900 -235.33209 -235.33209 -0.27250962 -0.12133751 -0.53549924 -0.16069211 -235.33209 0 568000 -235.33209 -235.33209 -0.0085550932 -0.0071510463 -0.012838703 -0.00567553 -235.33209 0 568100 -235.33209 -235.33209 -0.037915925 -0.031946798 -0.039024849 -0.042776128 -235.33209 0 568200 -235.33209 -235.33209 -0.016220597 -0.01704706 -0.046847414 0.015232682 -235.33209 0 568300 -235.33209 -235.33209 -0.0011691745 -0.00050849336 -0.0035377864 0.0005387561 -235.33209 0 568400 -235.33209 -235.33209 -0.031462591 -0.023885997 -0.038202054 -0.032299721 -235.33209 0 568500 -235.33209 -235.33209 -0.0019567165 -0.0021048029 -0.0016276252 -0.0021377215 -235.33209 0 568533 -235.33209 -235.33209 0.00024018963 0.00027352504 0.00034890908 9.8134761e-05 -235.33209 0 Loop time of 0.572107 on 1 procs for 1197 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.331186344 -235.33209114 -235.33209114 Force two-norm initial, final = 0.377146 9.76289e-07 Force max component initial, final = 0.356062 7.47923e-07 Final line search alpha, max atom move = 1 7.47923e-07 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30871 | 0.30871 | 0.30871 | 0.0 | 53.96 Neigh | 0.15596 | 0.15596 | 0.15596 | 0.0 | 27.26 Comm | 0.034731 | 0.034731 | 0.034731 | 0.0 | 6.07 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.20 Other | | 0.07135 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 690 Dangerous builds = 615 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568533 -235.35652 -235.35652 -80.051209 -4.4442181 -76.314633 -159.39477 -235.35652 0 568600 -235.35709 -235.35709 8.4946258 22.2078 21.458404 -18.182326 -235.35709 0 568700 -235.3572 -235.3572 -4.8850649 -4.4930395 -4.4707836 -5.6913717 -235.3572 0 568800 -235.35722 -235.35722 -1.4268908 -4.5650745 0.55951024 -0.27510814 -235.35722 0 568900 -235.35722 -235.35722 -1.1262546 0.014964324 -2.3679584 -1.0257696 -235.35722 0 569000 -235.35722 -235.35722 0.011530032 0.0087575825 0.010877249 0.014955265 -235.35722 0 569100 -235.35722 -235.35722 0.008205659 -0.0074472912 0.01315362 0.018910648 -235.35722 0 569200 -235.35722 -235.35722 0.00035355479 -9.796656e-05 0.00033358354 0.00082504738 -235.35722 0 569245 -235.35722 -235.35722 6.6003808e-07 1.2874456e-05 -8.0539922e-06 -2.8403492e-06 -235.35722 0 Loop time of 0.345727 on 1 procs for 712 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 = -235.356521522 -235.357224919 -235.357224919 Force two-norm initial, final = 0.383008 5.46809e-07 Force max component initial, final = 0.341645 1.21836e-07 Final line search alpha, max atom move = 0.5 6.09179e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20036 | 0.20036 | 0.20036 | 0.0 | 57.95 Neigh | 0.078834 | 0.078834 | 0.078834 | 0.0 | 22.80 Comm | 0.019869 | 0.019869 | 0.019869 | 0.0 | 5.75 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.20 Other | | 0.04587 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 340 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569245 -235.37185 -235.37185 -117.91771 -51.654666 -106.53201 -195.56646 -235.37185 0 569300 -235.37235 -235.37235 -16.467658 -7.6141188 -6.6455981 -35.143257 -235.37235 0 569400 -235.37279 -235.37279 2.7214227 1.6755275 1.540977 4.9477636 -235.37279 0 569500 -235.3728 -235.3728 -2.0142695 -2.8789132 -2.9581477 -0.20574768 -235.3728 0 569600 -235.37285 -235.37285 0.0081193876 -0.20213363 -0.2291104 0.4556022 -235.37285 0 569700 -235.37286 -235.37286 -1.1433472 -1.3367795 -0.48851094 -1.604751 -235.37286 0 569800 -235.37286 -235.37286 0.043549095 0.053677659 0.021449937 0.055519689 -235.37286 0 569900 -235.37286 -235.37286 0.10068913 0.035668329 0.17520722 0.091191847 -235.37286 0 570000 -235.37286 -235.37286 -0.0044478178 -0.017538195 -0.0001170379 0.0043117799 -235.37286 0 570100 -235.37286 -235.37286 -0.0040301205 -0.01276136 0.0042108294 -0.0035398312 -235.37286 0 570200 -235.37286 -235.37286 -0.0018852829 -0.0063652277 0.0004945191 0.00021485988 -235.37286 0 570293 -235.37286 -235.37286 0.0017532684 0.0051365603 -0.002820709 0.0029439539 -235.37286 0 Loop time of 0.491564 on 1 procs for 1048 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 = -235.37184872 -235.372864686 -235.372864686 Force two-norm initial, final = 0.493764 1.58395e-05 Force max component initial, final = 0.419114 1.10023e-05 Final line search alpha, max atom move = 1 1.10023e-05 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27419 | 0.27419 | 0.27419 | 0.0 | 55.78 Neigh | 0.12523 | 0.12523 | 0.12523 | 0.0 | 25.48 Comm | 0.02872 | 0.02872 | 0.02872 | 0.0 | 5.84 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.22 Other | | 0.06221 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 550 Dangerous builds = 478 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570293 -235.37937 -235.37937 -153.59591 -90.296961 -127.36375 -243.12702 -235.37937 0 570300 -235.3796 -235.3796 13.326475 38.662809 33.443796 -32.127181 -235.3796 0 570400 -235.38083 -235.38083 4.7444883 10.18531 11.393115 -7.3449598 -235.38083 0 570500 -235.38122 -235.38122 -1.2100712 -0.53384959 -0.3692414 -2.7271225 -235.38122 0 570600 -235.38131 -235.38131 0.45583005 0.24709249 0.19158834 0.92880933 -235.38131 0 570700 -235.38133 -235.38133 -0.58664195 -0.58264803 0.23837522 -1.415653 -235.38133 0 570800 -235.38133 -235.38133 0.078903651 0.28919098 -0.092380827 0.0399008 -235.38133 0 570900 -235.38133 -235.38133 0.0021419852 0.0042175176 0.0096152278 -0.0074067899 -235.38133 0 571000 -235.38133 -235.38133 -0.0021700998 -0.0063076529 0.0003622443 -0.00056489087 -235.38133 0 571100 -235.38133 -235.38133 0.001885109 -0.0028642407 -0.0015350858 0.010054654 -235.38133 0 571139 -235.38133 -235.38133 0.0078079858 0.019558455 0.0057697232 -0.0019042209 -235.38133 0 Loop time of 0.397669 on 1 procs for 846 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 = -235.379365761 -235.381327062 -235.381327062 Force two-norm initial, final = 0.624522 4.58096e-05 Force max component initial, final = 0.520919 4.18825e-05 Final line search alpha, max atom move = 1 4.18825e-05 Iterations, force evaluations = 846 1691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21597 | 0.21597 | 0.21597 | 0.0 | 54.31 Neigh | 0.10789 | 0.10789 | 0.10789 | 0.0 | 27.13 Comm | 0.023878 | 0.023878 | 0.023878 | 0.0 | 6.00 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.04 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.21 Other | | 0.04894 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 494 Dangerous builds = 433 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571139 -235.38393 -235.38393 -166.79551 -105.81112 -122.01688 -272.55853 -235.38393 0 571200 -235.3866 -235.3866 -10.898159 -7.2142142 -8.3540835 -17.12618 -235.3866 0 571300 -235.38667 -235.38667 -3.5679337 -6.9260443 -8.2044197 4.4266629 -235.38667 0 571400 -235.38672 -235.38672 2.908729 4.7284177 5.4193207 -1.4215512 -235.38672 0 571500 -235.38675 -235.38675 -6.6258072 -5.974262 -5.7292464 -8.1739132 -235.38675 0 571600 -235.38678 -235.38678 -2.3265266 -4.5820248 -5.4548753 3.0573202 -235.38678 0 571700 -235.3868 -235.3868 2.1706505 3.5456021 4.0762303 -1.1098808 -235.3868 0 571800 -235.38682 -235.38682 -4.8092618 -4.2483948 -4.0341757 -6.1452149 -235.38682 0 571900 -235.38684 -235.38684 -1.8728342 -3.5673025 -4.2293693 2.1781693 -235.38684 0 572000 -235.38685 -235.38685 2.2042159 3.2036006 3.592945 -0.18389803 -235.38685 0 572100 -235.38686 -235.38686 -3.7794271 -3.2807333 -3.0884656 -4.9690823 -235.38686 0 572200 -235.38687 -235.38687 -1.6087509 -3.0329269 -3.5926702 1.7993444 -235.38687 0 572300 -235.38688 -235.38688 2.2872512 3.0542731 3.3551319 0.45234849 -235.38688 0 572400 -235.38689 -235.38689 -2.8926872 -2.4292199 -2.2492238 -3.999618 -235.38689 0 572500 -235.3869 -235.3869 -1.2941912 -2.5177352 -3.00068 1.6358417 -235.3869 0 572600 -235.38695 -235.38695 24.642482 35.323505 39.589373 -0.98543223 -235.38695 0 572700 -235.38702 -235.38702 -1.8838831 -5.0289293 -3.0372706 2.4145506 -235.38702 0 572800 -235.38704 -235.38704 -0.63711149 -0.31555281 0.04612552 -1.6419072 -235.38704 0 572900 -235.38704 -235.38704 -0.010191417 -0.041568708 -0.12010259 0.13109705 -235.38704 0 573000 -235.38704 -235.38704 -0.081296531 -0.053193957 -0.10267146 -0.088024178 -235.38704 0 573075 -235.38704 -235.38704 0.002440475 0.0037509046 0.0046596775 -0.0010891571 -235.38704 0 Loop time of 1.19687 on 1 procs for 1936 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.383928866 -235.387040081 -235.387040081 Force two-norm initial, final = 0.686135 1.98757e-05 Force max component initial, final = 0.583788 9.97734e-06 Final line search alpha, max atom move = 1 9.97734e-06 Iterations, force evaluations = 1936 3872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48496 | 0.48496 | 0.48496 | 0.0 | 40.52 Neigh | 0.51568 | 0.51568 | 0.51568 | 0.0 | 43.09 Comm | 0.080469 | 0.080469 | 0.080469 | 0.0 | 6.72 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.02 Modify | 0.001662 | 0.001662 | 0.001662 | 0.0 | 0.14 Other | | 0.1138 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2508 Dangerous builds = 2220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573075 -235.38695 -235.38695 -132.47725 -79.171822 -104.50523 -213.75469 -235.38695 0 573100 -235.3884 -235.3884 -23.294076 -24.478341 -5.7983395 -39.605548 -235.3884 0 573200 -235.38852 -235.38852 2.9790552 2.0408234 1.3330043 5.5633379 -235.38852 0 573300 -235.38853 -235.38853 -3.9957024 -4.6272497 -5.1322037 -2.227654 -235.38853 0 573400 -235.38854 -235.38854 -1.5499132 -0.57284783 0.17090422 -4.2477959 -235.38854 0 573500 -235.38865 -235.38865 -5.2044557 -4.0961102 -6.1175955 -5.3996614 -235.38865 0 573600 -235.38866 -235.38866 -2.622205 -2.0588014 -2.9115409 -2.8962727 -235.38866 0 573700 -235.38866 -235.38866 -0.034163192 0.18364481 -0.24087928 -0.045255105 -235.38866 0 573800 -235.38866 -235.38866 -0.0053622565 0.0091822718 -0.013909385 -0.011359656 -235.38866 0 573900 -235.38866 -235.38866 -0.02063493 -0.019810643 0.011162067 -0.053256213 -235.38866 0 574000 -235.38866 -235.38866 -0.005926975 -0.0049582871 -0.0029651057 -0.0098575322 -235.38866 0 574100 -235.38866 -235.38866 -0.009993933 -0.028423858 -0.011006928 0.0094489864 -235.38866 0 574200 -235.38866 -235.38866 0.00056580128 -0.005962739 0.0077706361 -0.00011049324 -235.38866 0 574217 -235.38866 -235.38866 -0.009751488 -0.0082115457 -0.010376581 -0.010666338 -235.38866 0 Loop time of 0.453793 on 1 procs for 1142 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 = -235.386952643 -235.388663628 -235.388663628 Force two-norm initial, final = 0.542724 3.65388e-05 Force max component initial, final = 0.457666 2.28394e-05 Final line search alpha, max atom move = 1 2.28394e-05 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24637 | 0.24637 | 0.24637 | 0.0 | 54.29 Neigh | 0.12658 | 0.12658 | 0.12658 | 0.0 | 27.89 Comm | 0.027317 | 0.027317 | 0.027317 | 0.0 | 6.02 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.04 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.20 Other | | 0.05244 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 658 Dangerous builds = 572 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574217 -235.37738 -235.37738 -49.565078 -28.06142 -68.469929 -52.163884 -235.37738 0 574300 -235.37743 -235.37743 -0.39785029 -0.17908512 0.12236337 -1.1368291 -235.37743 0 574400 -235.37743 -235.37743 0.021213523 -0.061893357 0.097834925 0.027699 -235.37743 0 574500 -235.37743 -235.37743 -0.015889907 -0.025755232 0.021250962 -0.043165452 -235.37743 0 574600 -235.37743 -235.37743 -0.040665105 -0.063064671 -0.022569516 -0.036361128 -235.37743 0 574700 -235.37743 -235.37743 0.0001971884 -0.0038023245 -0.001603 0.0059968897 -235.37743 0 574800 -235.37743 -235.37743 -0.00031341018 -0.0003386659 -0.00032253714 -0.0002790275 -235.37743 0 574900 -235.37743 -235.37743 7.8352209e-05 -0.00011762881 0.00020145467 0.00015123077 -235.37743 0 574929 -235.37743 -235.37743 -8.3389817e-08 8.4128965e-07 -7.0792864e-07 -3.8353046e-07 -235.37743 0 Loop time of 0.197269 on 1 procs for 712 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 = -235.377376004 -235.37743361 -235.37743361 Force two-norm initial, final = 0.193995 2.60594e-08 Force max component initial, final = 0.146559 5.45832e-09 Final line search alpha, max atom move = 0.5 2.72916e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14441 | 0.14441 | 0.14441 | 0.0 | 73.21 Neigh | 0.01055 | 0.01055 | 0.01055 | 0.0 | 5.35 Comm | 0.010049 | 0.010049 | 0.010049 | 0.0 | 5.09 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.04 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.28 Other | | 0.03163 | | | 16.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574929 -235.35073 -235.35073 49.018472 16.095657 -2.9614834 133.92124 -235.35073 0 575000 -235.35201 -235.35201 -2.7540526 -2.1420623 -3.2321797 -2.8879159 -235.35201 0 575100 -235.35202 -235.35202 -1.4146983 -0.83349016 -2.218006 -1.1925987 -235.35202 0 575200 -235.35203 -235.35203 -0.056167859 -0.15625252 0.08589214 -0.098143194 -235.35203 0 575300 -235.35203 -235.35203 0.068838931 0.0048222541 0.17972806 0.021966482 -235.35203 0 575400 -235.35203 -235.35203 0.013390016 0.012339674 0.030898195 -0.0030678227 -235.35203 0 575500 -235.35203 -235.35203 0.01818349 1.6743624e-05 0.028663679 0.025870048 -235.35203 0 575600 -235.35203 -235.35203 0.032484631 0.010433681 0.018202961 0.06881725 -235.35203 0 575700 -235.35203 -235.35203 -0.057866294 -0.035364464 -0.061572497 -0.076661921 -235.35203 0 575800 -235.35203 -235.35203 0.0049035692 0.008331092 -0.0046411379 0.011020754 -235.35203 0 575900 -235.35203 -235.35203 0.0015979459 -0.0021288137 6.8268619e-05 0.0068543829 -235.35203 0 575940 -235.35203 -235.35203 0.0073566137 0.0072932206 0.010139666 0.0046369541 -235.35203 0 Loop time of 0.314873 on 1 procs for 1011 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.350731251 -235.352025545 -235.352025545 Force two-norm initial, final = 0.2987 2.8673e-05 Force max component initial, final = 0.286628 2.17064e-05 Final line search alpha, max atom move = 1 2.17064e-05 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22315 | 0.22315 | 0.22315 | 0.0 | 70.87 Neigh | 0.024776 | 0.024776 | 0.024776 | 0.0 | 7.87 Comm | 0.016481 | 0.016481 | 0.016481 | 0.0 | 5.23 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.05 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.27 Other | | 0.04948 | | | 15.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 116 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575940 -235.31871 -235.31871 202.89964 115.0893 121.50683 372.10279 -235.31871 0 576000 -235.32593 -235.32593 -18.267259 -21.307855 -24.094539 -9.399384 -235.32593 0 576100 -235.32607 -235.32607 -5.135455 -2.6020676 -0.43212276 -12.372175 -235.32607 0 576200 -235.32615 -235.32615 5.7092735 3.0465162 0.86359195 13.217712 -235.32615 0 576300 -235.32622 -235.32622 -8.327211 -10.744112 -12.816625 -1.4208952 -235.32622 0 576400 -235.32669 -235.32669 2.7574731 1.7806334 1.0292805 5.4625054 -235.32669 0 576500 -235.3267 -235.3267 -3.0018751 -3.5747167 -4.0623128 -1.3685956 -235.3267 0 576600 -235.3267 -235.3267 -0.89286804 0.0023465317 0.69009898 -3.3710496 -235.3267 0 576700 -235.32678 -235.32678 2.5147802 3.5293281 4.3887719 -0.37375954 -235.32678 0 576800 -235.3268 -235.3268 -2.8712158 -2.4992422 -2.2199052 -3.8944999 -235.3268 0 576900 -235.32681 -235.32681 -19.092213 -22.221747 -24.857547 -10.197346 -235.32681 0 577000 -235.32688 -235.32688 -2.4299399 -4.1686775 -2.5334368 -0.58770541 -235.32688 0 577100 -235.32689 -235.32689 0.97720848 1.6142079 0.47096889 0.84644865 -235.32689 0 577200 -235.32689 -235.32689 0.78223495 0.9325 0.56395542 0.85024942 -235.32689 0 577300 -235.32689 -235.32689 -0.041901351 -0.073308679 -0.044743233 -0.0076521398 -235.32689 0 577400 -235.32689 -235.32689 3.7628839e-05 -0.00022390889 0.0026795395 -0.002342744 -235.32689 0 577500 -235.32689 -235.32689 0.00014530246 0.00013003595 0.00018693209 0.00011893932 -235.32689 0 577600 -235.32689 -235.32689 1.3880461e-06 7.2275612e-06 -3.5197289e-05 3.2133866e-05 -235.32689 0 577700 -235.32689 -235.32689 -3.3405977e-08 2.7452621e-07 1.1371935e-07 -4.8846349e-07 -235.32689 0 577791 -235.32689 -235.32689 6.6151794e-09 1.0266441e-08 3.4278481e-09 6.151249e-09 -235.32689 0 Loop time of 0.894901 on 1 procs for 1851 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318710597 -235.326886708 -235.326886708 Force two-norm initial, final = 0.888367 2.91827e-11 Force max component initial, final = 0.796508 2.19993e-11 Final line search alpha, max atom move = 1 2.19993e-11 Iterations, force evaluations = 1851 3700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41636 | 0.41636 | 0.41636 | 0.0 | 46.53 Neigh | 0.32766 | 0.32766 | 0.32766 | 0.0 | 36.61 Comm | 0.057045 | 0.057045 | 0.057045 | 0.0 | 6.37 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.03 Modify | 0.0015194 | 0.0015194 | 0.0015194 | 0.0 | 0.17 Other | | 0.09208 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1683 Dangerous builds = 1489 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577791 -235.3067 -235.3067 243.31333 135.32609 176.38897 418.22492 -235.3067 0 577800 -235.31214 -235.31214 41.534714 46.58735 40.970504 37.046287 -235.31214 0 577900 -235.31294 -235.31294 -16.168221 -14.930643 -14.578904 -18.995117 -235.31294 0 578000 -235.31309 -235.31309 -6.9061883 -12.611923 -14.647709 6.5410678 -235.31309 0 578100 -235.31319 -235.31319 5.1457765 7.5318258 8.3805434 -0.47503981 -235.31319 0 578200 -235.31327 -235.31327 -10.147272 -9.3272325 -9.104772 -12.009813 -235.31327 0 578300 -235.31334 -235.31334 -4.4949426 -8.2807904 -9.5903386 4.3863012 -235.31334 0 578400 -235.31339 -235.31339 3.5763337 5.2994284 5.897929 -0.46835621 -235.31339 0 578500 -235.31343 -235.31343 -7.4609004 -6.8382302 -6.673163 -8.8713079 -235.31343 0 578600 -235.31346 -235.31346 -3.3595715 -6.228062 -7.2037837 3.3531314 -235.31346 0 578700 -235.31349 -235.31349 2.7659067 4.1438064 4.6157064 -0.46179274 -235.31349 0 578800 -235.31352 -235.31352 -5.8717024 -5.3383572 -5.1963214 -7.0804285 -235.31352 0 578900 -235.31354 -235.31354 -2.3920871 -4.60897 -5.3544737 2.7871823 -235.31354 0 579000 -235.31356 -235.31356 2.3639124 3.6149706 4.0394736 -0.56270708 -235.31356 0 579100 -235.31358 -235.31358 -4.8157328 -4.3031118 -4.1632626 -5.9808241 -235.31358 0 579200 -235.31359 -235.31359 -1.9758482 -3.818381 -4.4338144 2.3246509 -235.31359 0 579300 -235.31361 -235.31361 2.3211334 3.3721554 3.7286678 -0.13742286 -235.31361 0 579400 -235.31362 -235.31362 -4.1153341 -3.6249657 -3.4891989 -5.2318377 -235.31362 0 579500 -235.31363 -235.31363 -1.8226453 -3.4663254 -4.012848 2.0112374 -235.31363 0 579600 -235.31365 -235.31365 2.3257232 3.2051628 3.5043307 0.26767611 -235.31365 0 579700 -235.31366 -235.31366 -3.4895869 -3.0183899 -2.885865 -4.5645058 -235.31366 0 579800 -235.31367 -235.31367 -1.5519501 -3.0427062 -3.5358357 1.9226917 -235.31367 0 579900 -235.31368 -235.31368 2.4333182 3.1813684 3.4376215 0.68096473 -235.31368 0 580000 -235.31368 -235.31368 -3.0259735 -2.5395007 -2.3998859 -4.138534 -235.31368 0 580100 -235.31369 -235.31369 -1.4033506 -2.7457899 -3.1885269 1.7242649 -235.31369 0 580200 -235.3137 -235.3137 2.6758162 3.3152892 3.5372336 1.1749258 -235.3137 0 580300 -235.31371 -235.31371 -2.7965528 -2.2513637 -2.0918975 -4.0463972 -235.31371 0 580400 -235.31372 -235.31372 -1.3560235 -2.5642703 -2.9622805 1.4584803 -235.31372 0 580500 -235.31372 -235.31372 2.8921633 3.4059691 3.5882202 1.6823007 -235.31372 0 580600 -235.31373 -235.31373 -2.4407049 -2.0002169 -1.8728549 -3.4490428 -235.31373 0 580700 -235.31389 -235.31389 7.6236576 5.9261714 5.3232328 11.621568 -235.31389 0 580800 -235.31389 -235.31389 0.5987659 0.74443679 0.17386565 0.87799526 -235.31389 0 580900 -235.31389 -235.31389 -0.072110077 0.10689388 -0.20842245 -0.11480166 -235.31389 0 581000 -235.31389 -235.31389 -0.13878671 -0.10506187 -0.16525142 -0.14604682 -235.31389 0 581100 -235.31389 -235.31389 -0.005167407 -0.024850585 -0.0020618871 0.011410251 -235.31389 0 581200 -235.31389 -235.31389 -0.0020139298 -0.0034865729 0.0060144451 -0.0085696616 -235.31389 0 581300 -235.31389 -235.31389 -0.0017288029 0.006242423 -0.0067377211 -0.0046911107 -235.31389 0 581379 -235.31389 -235.31389 0.013560543 0.014789467 0.015274267 0.010617895 -235.31389 0 Loop time of 2.56573 on 1 procs for 3588 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.306703508 -235.313894198 -235.313894198 Force two-norm initial, final = 1.02716 5.13271e-05 Force max component initial, final = 0.895806 3.27285e-05 Final line search alpha, max atom move = 1 3.27285e-05 Iterations, force evaluations = 3588 7175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0417 | 1.0417 | 1.0417 | 0.0 | 40.60 Neigh | 1.1443 | 1.1443 | 1.1443 | 0.0 | 44.60 Comm | 0.15472 | 0.15472 | 0.15472 | 0.0 | 6.03 Output | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.02 Modify | 0.0030355 | 0.0030355 | 0.0030355 | 0.0 | 0.12 Other | | 0.2214 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 4812 Dangerous builds = 4309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581379 -235.29736 -235.29736 176.68805 104.46703 136.2475 289.34964 -235.29736 0 581400 -235.29885 -235.29885 9.6417148 -37.354417 20.518814 45.760748 -235.29885 0 581500 -235.29931 -235.29931 -3.341719 -3.1966678 -3.1697124 -3.6587767 -235.29931 0 581600 -235.29933 -235.29933 1.0215566 0.9009154 0.90809644 1.2556579 -235.29933 0 581700 -235.29934 -235.29934 -0.076080122 0.0015806462 -0.0016435124 -0.2281775 -235.29934 0 581800 -235.29934 -235.29934 0.068877888 0.047930613 0.064844153 0.093858898 -235.29934 0 581900 -235.29934 -235.29934 0.037247133 0.029589363 0.031824778 0.050327257 -235.29934 0 582000 -235.29934 -235.29934 -0.0010587036 0.013443926 0.0060151105 -0.022635147 -235.29934 0 582100 -235.29934 -235.29934 -0.0024443959 -0.0065055352 -0.0074503688 0.0066227162 -235.29934 0 582200 -235.29934 -235.29934 -0.0010566029 -0.00072852323 -0.00060921725 -0.0018320682 -235.29934 0 582236 -235.29934 -235.29934 0.00077422008 0.00082556502 0.00082152915 0.00067556605 -235.29934 0 Loop time of 0.683798 on 1 procs for 857 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.297355456 -235.299341956 -235.299341956 Force two-norm initial, final = 0.726271 2.90596e-06 Force max component initial, final = 0.620108 1.77023e-06 Final line search alpha, max atom move = 1 1.77023e-06 Iterations, force evaluations = 857 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51677 | 0.51677 | 0.51677 | 0.0 | 75.57 Neigh | 0.065616 | 0.065616 | 0.065616 | 0.0 | 9.60 Comm | 0.046418 | 0.046418 | 0.046418 | 0.0 | 6.79 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.12 Other | | 0.05406 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 234 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582236 -235.27566 -235.27566 178.32146 100.78181 145.37925 288.80332 -235.27566 0 582300 -235.27722 -235.27722 -2.8672849 -5.9798231 -6.0774596 3.455428 -235.27722 0 582400 -235.27735 -235.27735 -2.006519 -0.81225709 -1.6370835 -3.5702163 -235.27735 0 582500 -235.27737 -235.27737 0.6088466 -1.2258915 1.5391174 1.5133138 -235.27737 0 582600 -235.27737 -235.27737 0.078437375 0.086510208 0.08698681 0.061815107 -235.27737 0 582700 -235.27737 -235.27737 -0.03291107 -0.058222751 0.012190526 -0.052700985 -235.27737 0 582800 -235.27737 -235.27737 -0.022395943 -0.032877645 -0.036240884 0.0019307008 -235.27737 0 582900 -235.27737 -235.27737 -0.010521431 0.0046587375 -0.020556819 -0.015666211 -235.27737 0 582955 -235.27737 -235.27737 -0.01152439 -0.012240467 -0.012209774 -0.01012293 -235.27737 0 Loop time of 0.583542 on 1 procs for 719 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.275664515 -235.277374281 -235.277374281 Force two-norm initial, final = 0.730693 4.31476e-05 Force max component initial, final = 0.619128 2.62552e-05 Final line search alpha, max atom move = 1 2.62552e-05 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3977 | 0.3977 | 0.3977 | 0.0 | 68.15 Neigh | 0.12953 | 0.12953 | 0.12953 | 0.0 | 22.20 Comm | 0.016196 | 0.016196 | 0.016196 | 0.0 | 2.78 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.11 Other | | 0.03937 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 234 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582955 -235.24635 -235.24635 185.2812 98.203595 147.00828 310.63174 -235.24635 0 583000 -235.24828 -235.24828 -1.8848188 -4.7673843 -5.3280848 4.4410126 -235.24828 0 583100 -235.24839 -235.24839 -8.7406304 -8.5415605 -8.5373457 -9.142985 -235.24839 0 583200 -235.24841 -235.24841 0.55759831 0.39441905 0.46514579 0.81323009 -235.24841 0 583300 -235.24841 -235.24841 -0.79454185 -0.8001693 0.03398523 -1.6174415 -235.24841 0 583400 -235.24841 -235.24841 -0.086834365 -0.0076832284 0.049253869 -0.30207374 -235.24841 0 583500 -235.24841 -235.24841 -0.015315032 0.031168518 -0.032532783 -0.04458083 -235.24841 0 583600 -235.24841 -235.24841 -0.0004542176 -0.0015126528 -0.00015085573 0.00030085574 -235.24841 0 583700 -235.24841 -235.24841 -8.7322699e-07 -3.1278725e-05 3.1648232e-05 -2.9891876e-06 -235.24841 0 583737 -235.24841 -235.24841 7.2802855e-08 1.8455724e-06 5.3387681e-07 -2.1610406e-06 -235.24841 0 Loop time of 0.627342 on 1 procs for 782 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.246348504 -235.248408612 -235.248408612 Force two-norm initial, final = 0.772063 1.31174e-08 Force max component initial, final = 0.666119 4.63368e-09 Final line search alpha, max atom move = 0.5 2.31684e-09 Iterations, force evaluations = 782 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39172 | 0.39172 | 0.39172 | 0.0 | 62.44 Neigh | 0.11533 | 0.11533 | 0.11533 | 0.0 | 18.38 Comm | 0.034376 | 0.034376 | 0.034376 | 0.0 | 5.48 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.12 Other | | 0.08503 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 256 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583737 -235.2151 -235.2151 213.83804 117.76654 156.39973 367.34786 -235.2151 0 583800 -235.21794 -235.21794 -22.508166 -36.211593 -34.050481 2.7375746 -235.21794 0 583900 -235.218 -235.218 3.4386273 5.6499927 5.1285788 -0.4626895 -235.218 0 584000 -235.21804 -235.21804 -6.6215801 -5.864688 -6.0101686 -7.9898837 -235.21804 0 584100 -235.21807 -235.21807 -3.2706775 -8.0026141 -6.9025214 5.0931029 -235.21807 0 584200 -235.21827 -235.21827 -4.4337191 -5.8246982 -5.4565224 -2.0199367 -235.21827 0 584300 -235.2183 -235.2183 -0.73674662 -0.50909037 -0.63323891 -1.0679106 -235.2183 0 584400 -235.2183 -235.2183 -0.019572847 -0.20012314 0.11547307 0.025931528 -235.2183 0 584500 -235.2183 -235.2183 0.13242661 0.17753425 -0.22119267 0.44093824 -235.2183 0 584527 -235.2183 -235.2183 -0.001328074 0.0021436806 -0.0033888881 -0.0027390146 -235.2183 0 Loop time of 0.679163 on 1 procs for 790 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.215101595 -235.218298554 -235.218298554 Force two-norm initial, final = 0.90055 1.45754e-05 Force max component initial, final = 0.787981 7.27155e-06 Final line search alpha, max atom move = 1 7.27155e-06 Iterations, force evaluations = 790 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28317 | 0.28317 | 0.28317 | 0.0 | 41.69 Neigh | 0.30442 | 0.30442 | 0.30442 | 0.0 | 44.82 Comm | 0.04223 | 0.04223 | 0.04223 | 0.0 | 6.22 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.12 Other | | 0.04844 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 778 Dangerous builds = 672 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584527 -235.19234 -235.19234 274.40704 191.36877 178.59675 453.25561 -235.19234 0 584600 -235.19759 -235.19759 4.1220339 6.7752287 6.1279343 -0.53706113 -235.19759 0 584700 -235.19763 -235.19763 -7.624995 -6.7531296 -6.9508033 -9.1710521 -235.19763 0 584800 -235.19767 -235.19767 -3.2803691 -7.0429228 -6.1573038 3.3591192 -235.19767 0 584900 -235.1977 -235.1977 2.9475929 7.5181277 6.4446415 -5.1199905 -235.1977 0 585000 -235.19773 -235.19773 -5.5733901 -4.8821471 -5.035987 -6.8020361 -235.19773 0 585100 -235.19775 -235.19775 -2.200831 -4.9437041 -4.3008453 2.6420564 -235.19775 0 585200 -235.19776 -235.19776 2.4049343 3.973946 3.6046173 -0.36376053 -235.19776 0 585300 -235.19797 -235.19797 -4.9139931 -4.999509 -5.3927701 -4.3497001 -235.19797 0 585400 -235.19801 -235.19801 -7.9911069 -10.943223 -6.419295 -6.6108024 -235.19801 0 585500 -235.19802 -235.19802 0.33167471 1.5717309 -1.0972454 0.52053858 -235.19802 0 585600 -235.19803 -235.19803 0.99128246 0.75860393 1.5030171 0.71222635 -235.19803 0 585700 -235.19803 -235.19803 -0.016014871 0.033830305 -0.056848096 -0.025026823 -235.19803 0 585800 -235.19803 -235.19803 -0.060804943 0.043888739 -0.14029094 -0.08601263 -235.19803 0 585900 -235.19803 -235.19803 -0.058178134 -0.021491102 -0.04455233 -0.10849097 -235.19803 0 586000 -235.19803 -235.19803 -0.016984699 -0.0072290078 -0.049837031 0.0061119428 -235.19803 0 586100 -235.19803 -235.19803 -0.0082525769 -0.018672081 0.013499953 -0.019585602 -235.19803 0 586200 -235.19803 -235.19803 -0.0075808645 -0.0072245722 -0.0092186744 -0.006299347 -235.19803 0 586300 -235.19803 -235.19803 0.030215685 0.029842635 0.029677419 0.031127 -235.19803 0 586400 -235.19803 -235.19803 -0.0015397768 -0.0016753334 -0.0016216915 -0.0013223055 -235.19803 0 586401 -235.19803 -235.19803 2.2848435e-05 2.5822407e-05 -0.00010720046 0.00014992336 -235.19803 0 Loop time of 1.35706 on 1 procs for 1874 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192342547 -235.19802722 -235.19802722 Force two-norm initial, final = 1.1336 6.9748e-07 Force max component initial, final = 0.972601 3.21658e-07 Final line search alpha, max atom move = 1 3.21658e-07 Iterations, force evaluations = 1874 3747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60393 | 0.60393 | 0.60393 | 0.0 | 44.50 Neigh | 0.48725 | 0.48725 | 0.48725 | 0.0 | 35.91 Comm | 0.11206 | 0.11206 | 0.11206 | 0.0 | 8.26 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.02 Modify | 0.0017991 | 0.0017991 | 0.0017991 | 0.0 | 0.13 Other | | 0.1517 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1331 Dangerous builds = 1159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586401 -235.18955 -235.18955 279.04237 225.29067 174.74007 437.09638 -235.18955 0 586500 -235.19419 -235.19419 3.5791676 3.5306162 2.7643276 4.442559 -235.19419 0 586600 -235.19421 -235.19421 -2.2420656 -3.0288432 -2.9695459 -0.72780767 -235.19421 0 586700 -235.19424 -235.19424 -2.7759746 1.3363264 1.089874 -10.754124 -235.19424 0 586800 -235.19426 -235.19426 0.50146805 0.19964929 0.31726094 0.98749391 -235.19426 0 586900 -235.19427 -235.19427 -1.6610126 -2.4119953 -1.4320625 -1.1389799 -235.19427 0 587000 -235.19427 -235.19427 0.089221134 0.11534872 -0.044248092 0.19656277 -235.19427 0 587100 -235.19427 -235.19427 0.0034534065 0.035815477 0.02133364 -0.046788898 -235.19427 0 587200 -235.19427 -235.19427 -0.020095891 -0.0054174194 -0.03750438 -0.017365874 -235.19427 0 587222 -235.19427 -235.19427 -0.0014929023 -0.0026694359 -0.0035131767 0.0017039058 -235.19427 0 Loop time of 0.431647 on 1 procs for 821 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.189554648 -235.194274548 -235.194274548 Force two-norm initial, final = 1.12978 1.88862e-05 Force max component initial, final = 0.93836 7.54716e-06 Final line search alpha, max atom move = 1 7.54716e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24197 | 0.24197 | 0.24197 | 0.0 | 56.06 Neigh | 0.096246 | 0.096246 | 0.096246 | 0.0 | 22.30 Comm | 0.04716 | 0.04716 | 0.04716 | 0.0 | 10.93 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.17 Other | | 0.04543 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 440 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587222 -235.19455 -235.19455 171.11358 135.59423 133.24878 244.49774 -235.19455 0 587300 -235.19536 -235.19536 3.9140945 6.4511852 6.2901034 -0.99900499 -235.19536 0 587400 -235.1954 -235.1954 -6.5414333 -5.8485405 -5.8622891 -7.9134702 -235.1954 0 587500 -235.19543 -235.19543 -2.0909049 -4.5795748 -4.424581 2.731441 -235.19543 0 587600 -235.19544 -235.19544 2.4511737 3.6824197 3.6027961 0.068305386 -235.19544 0 587700 -235.19546 -235.19546 -3.4201968 -2.8674757 -2.885534 -4.5075806 -235.19546 0 587800 -235.19546 -235.19546 -1.4478689 -3.0931019 -2.9906901 1.7401852 -235.19546 0 587900 -235.19547 -235.19547 3.0353552 3.618515 3.5737319 1.9138187 -235.19547 0 588000 -235.19552 -235.19552 -0.75673936 -1.2697128 -1.2362367 0.23573139 -235.19552 0 588100 -235.19554 -235.19554 -0.010176984 -0.61758902 -0.21140717 0.79846524 -235.19554 0 588200 -235.19554 -235.19554 0.12771991 -0.10863593 0.39880909 0.092986558 -235.19554 0 588300 -235.19554 -235.19554 -0.072586603 -0.039208257 -0.046632714 -0.13191884 -235.19554 0 588400 -235.19554 -235.19554 -0.00064306223 0.0010180874 -0.004529287 0.001582013 -235.19554 0 588456 -235.19554 -235.19554 2.3456505e-05 -3.5711568e-05 0.00012119703 -1.5115943e-05 -235.19554 0 Loop time of 1.20714 on 1 procs for 1234 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.194547147 -235.195541155 -235.195541155 Force two-norm initial, final = 0.668246 7.10418e-07 Force max component initial, final = 0.525102 2.60348e-07 Final line search alpha, max atom move = 0.5 1.30174e-07 Iterations, force evaluations = 1234 2467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45653 | 0.45653 | 0.45653 | 0.0 | 37.82 Neigh | 0.53854 | 0.53854 | 0.53854 | 0.0 | 44.61 Comm | 0.089938 | 0.089938 | 0.089938 | 0.0 | 7.45 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.10 Other | | 0.1207 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1336 Dangerous builds = 1194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588456 -235.19588 -235.19588 124.31278 97.656289 97.746005 177.53605 -235.19588 0 588500 -235.19633 -235.19633 2.4209884 7.7728136 7.3998394 -7.9096879 -235.19633 0 588600 -235.19637 -235.19637 0.80959206 1.6071099 -0.65625695 1.4779232 -235.19637 0 588700 -235.19638 -235.19638 0.03587833 0.036013522 0.031468874 0.040152595 -235.19638 0 588800 -235.19638 -235.19638 0.013107598 0.06422984 0.013470248 -0.038377294 -235.19638 0 588900 -235.19638 -235.19638 7.5453294e-05 -0.00062607026 -0.00089455882 0.001746989 -235.19638 0 588963 -235.19638 -235.19638 -1.1157852e-05 -2.4697235e-05 -3.2142459e-05 2.3366137e-05 -235.19638 0 Loop time of 0.25265 on 1 procs for 507 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195883854 -235.196379537 -235.196379537 Force two-norm initial, final = 0.485437 1.47394e-07 Force max component initial, final = 0.381378 6.90577e-08 Final line search alpha, max atom move = 1 6.90577e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17223 | 0.17223 | 0.17223 | 0.0 | 68.17 Neigh | 0.033593 | 0.033593 | 0.033593 | 0.0 | 13.30 Comm | 0.012465 | 0.012465 | 0.012465 | 0.0 | 4.93 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.04 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.21 Other | | 0.03373 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 136 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588963 -235.19648 -235.19648 73.124896 56.137229 57.054095 106.18336 -235.19648 0 589000 -235.19665 -235.19665 -8.1344817 -8.6034772 -7.9995133 -7.8004548 -235.19665 0 589100 -235.19666 -235.19666 0.35014423 0.37334168 0.411072 0.266019 -235.19666 0 589200 -235.19666 -235.19666 0.006574624 0.026511716 0.036284555 -0.043072399 -235.19666 0 589300 -235.19666 -235.19666 0.013889374 0.011339197 -0.022205891 0.052534814 -235.19666 0 589391 -235.19666 -235.19666 -0.0013338637 -0.0003325601 -0.002165302 -0.001503729 -235.19666 0 Loop time of 0.273888 on 1 procs for 428 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196483175 -235.19665799 -235.19665799 Force two-norm initial, final = 0.287023 5.94605e-06 Force max component initial, final = 0.228137 4.6526e-06 Final line search alpha, max atom move = 1 4.6526e-06 Iterations, force evaluations = 428 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18117 | 0.18117 | 0.18117 | 0.0 | 66.15 Neigh | 0.040043 | 0.040043 | 0.040043 | 0.0 | 14.62 Comm | 0.024768 | 0.024768 | 0.024768 | 0.0 | 9.04 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.03 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.16 Other | | 0.02739 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 64 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589391 -235.1967 -235.1967 29.970989 23.063231 23.199762 43.649974 -235.1967 0 589400 -235.19672 -235.19672 -2.7544326 -3.9082323 -3.667502 -0.68756338 -235.19672 0 589500 -235.19673 -235.19673 -0.25048602 -0.62727375 -0.15279042 0.028606108 -235.19673 0 589600 -235.19673 -235.19673 0.010000916 0.019350799 0.015908149 -0.0052561997 -235.19673 0 589700 -235.19673 -235.19673 0.02116448 0.005636761 0.010134363 0.047722315 -235.19673 0 589800 -235.19673 -235.19673 0.0057817686 -0.005911674 0.0041944555 0.019062524 -235.19673 0 589900 -235.19673 -235.19673 0.0004409346 -0.00026052889 0.0011409151 0.00044241757 -235.19673 0 590000 -235.19673 -235.19673 0.00017344058 0.00014967136 0.00013889757 0.00023175282 -235.19673 0 590087 -235.19673 -235.19673 -0.00010367111 -0.00069115141 -7.5400805e-05 0.00045553887 -235.19673 0 Loop time of 0.328247 on 1 procs for 696 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196699759 -235.196730141 -235.196730141 Force two-norm initial, final = 0.117789 1.80679e-06 Force max component initial, final = 0.0937915 1.48515e-06 Final line search alpha, max atom move = 1 1.48515e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24306 | 0.24306 | 0.24306 | 0.0 | 74.05 Neigh | 0.010372 | 0.010372 | 0.010372 | 0.0 | 3.16 Comm | 0.01343 | 0.01343 | 0.01343 | 0.0 | 4.09 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.04 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.23 Other | | 0.06052 | | | 18.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 42 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590087 -235.19669 -235.19669 -14.361007 -11.090671 -11.130966 -20.861384 -235.19669 0 590100 -235.19669 -235.19669 -3.5903434 -3.5563388 -3.5661303 -3.648561 -235.19669 0 590200 -235.1967 -235.1967 0.12367929 0.099563158 0.19837942 0.073095292 -235.1967 0 590300 -235.1967 -235.1967 -0.052677713 -0.083625165 -0.068182782 -0.0062251919 -235.1967 0 590400 -235.1967 -235.1967 -0.010159655 -0.002048127 -0.016396574 -0.012034265 -235.1967 0 590500 -235.1967 -235.1967 7.585987e-05 0.00056154905 -0.00059636039 0.00026239095 -235.1967 0 590532 -235.1967 -235.1967 6.6905161e-05 -7.79552e-06 5.5858677e-05 0.00015265233 -235.1967 0 Loop time of 0.321063 on 1 procs for 445 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196689063 -235.196696011 -235.196696011 Force two-norm initial, final = 0.0563948 5.50907e-07 Force max component initial, final = 0.0448269 3.28019e-07 Final line search alpha, max atom move = 1 3.28019e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26859 | 0.26859 | 0.26859 | 0.0 | 83.66 Neigh | 0.0042984 | 0.0042984 | 0.0042984 | 0.0 | 1.34 Comm | 0.021245 | 0.021245 | 0.021245 | 0.0 | 6.62 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.14 Other | | 0.02638 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590532 -235.19643 -235.19643 -57.453618 -44.504196 -44.664993 -83.191665 -235.19643 0 590600 -235.19653 -235.19653 -1.3659431 -1.3171158 -1.3277733 -1.4529401 -235.19653 0 590700 -235.19653 -235.19653 1.4971018 0.76034728 1.6386311 2.0923269 -235.19653 0 590800 -235.19654 -235.19654 -0.010828837 -0.027304085 -0.0062892612 0.0011068353 -235.19654 0 590900 -235.19654 -235.19654 -0.20412844 -0.22385939 -0.17700365 -0.21152228 -235.19654 0 591000 -235.19654 -235.19654 0.0021761688 0.0020100653 0.0022763034 0.0022421376 -235.19654 0 591100 -235.19654 -235.19654 0.00015738641 -0.00016726114 0.00061151365 2.7906718e-05 -235.19654 0 591197 -235.19654 -235.19654 -0.00022843647 -0.00012534835 0.0013870768 -0.0019470378 -235.19654 0 Loop time of 0.346447 on 1 procs for 665 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196425937 -235.196535903 -235.196535903 Force two-norm initial, final = 0.225354 5.47144e-06 Force max component initial, final = 0.178759 4.18372e-06 Final line search alpha, max atom move = 1 4.18372e-06 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22072 | 0.22072 | 0.22072 | 0.0 | 63.71 Neigh | 0.017443 | 0.017443 | 0.017443 | 0.0 | 5.03 Comm | 0.022857 | 0.022857 | 0.022857 | 0.0 | 6.60 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.01269 | 0.01269 | 0.01269 | 0.0 | 3.66 Other | | 0.07264 | | | 20.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 86 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591197 -235.19555 -235.19555 -103.55574 -81.991321 -81.765221 -146.91066 -235.19555 0 591200 -235.1956 -235.1956 -27.579042 -29.821167 -29.508342 -23.407617 -235.1956 0 591300 -235.19577 -235.19577 -6.5379895 -2.1930858 -2.4396605 -14.981222 -235.19577 0 591400 -235.19582 -235.19582 5.0994519 3.1371642 3.231328 8.9298633 -235.19582 0 591500 -235.19584 -235.19584 -4.7415425 -5.9261486 -5.8378002 -2.4606787 -235.19584 0 591600 -235.19589 -235.19589 0.3476858 3.4438048 2.7248247 -5.1255721 -235.19589 0 591700 -235.19589 -235.19589 1.3516282 1.535668 1.3211608 1.1980557 -235.19589 0 591800 -235.1959 -235.1959 0.033188427 0.017631405 0.020638708 0.061295168 -235.1959 0 591900 -235.1959 -235.1959 -0.0020764303 -0.0018046292 -0.0074463069 0.0030216453 -235.1959 0 592000 -235.1959 -235.1959 0.0010502438 0.001559925 0.00068057868 0.00091022764 -235.1959 0 592100 -235.1959 -235.1959 0.0015283272 0.0005876959 0.0030557004 0.00094158538 -235.1959 0 592200 -235.1959 -235.1959 0.0010654819 0.002408305 -2.5326956e-05 0.00081346747 -235.1959 0 592290 -235.1959 -235.1959 -1.629718e-05 -4.8839063e-05 -5.2780486e-05 5.2728008e-05 -235.1959 0 Loop time of 0.486937 on 1 procs for 1093 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 = -235.195553799 -235.195895186 -235.195895186 Force two-norm initial, final = 0.403584 4.59893e-07 Force max component initial, final = 0.315653 1.29432e-07 Final line search alpha, max atom move = 1 1.29432e-07 Iterations, force evaluations = 1093 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24886 | 0.24886 | 0.24886 | 0.0 | 51.11 Neigh | 0.15125 | 0.15125 | 0.15125 | 0.0 | 31.06 Comm | 0.030036 | 0.030036 | 0.030036 | 0.0 | 6.17 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.19 Other | | 0.05572 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 718 Dangerous builds = 682 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592290 -235.19401 -235.19401 -151.60738 -122.70269 -119.79639 -212.32306 -235.19401 0 592300 -235.19415 -235.19415 -17.97919 -28.838773 -28.466716 3.3679182 -235.19415 0 592400 -235.1945 -235.1945 4.8808598 11.164049 10.809469 -7.3309387 -235.1945 0 592500 -235.19461 -235.19461 -7.1497446 -6.4121042 -6.4248891 -8.6122403 -235.19461 0 592600 -235.19465 -235.19465 -1.2621257 -4.2075557 -4.0580816 4.4792602 -235.19465 0 592700 -235.19467 -235.19467 2.5584058 3.7924455 3.7173993 0.16537254 -235.19467 0 592800 -235.19468 -235.19468 -3.1030855 -2.5261922 -2.5435431 -4.2395211 -235.19468 0 592900 -235.19469 -235.19469 -1.3842709 -2.8979455 -2.8173847 1.5625176 -235.19469 0 593000 -235.19472 -235.19472 -2.811496 -2.4598017 -2.463081 -3.5116054 -235.19472 0 593100 -235.19475 -235.19475 -0.39081103 -0.29971311 -0.27340515 -0.59931484 -235.19475 0 593200 -235.19475 -235.19475 -0.030224365 -0.088865994 0.47807099 -0.47987809 -235.19475 0 593300 -235.19475 -235.19475 0.051218223 0.05622487 -0.026481246 0.12391104 -235.19475 0 593400 -235.19475 -235.19475 -0.010709654 -0.010569556 -0.01394819 -0.0076112148 -235.19475 0 593500 -235.19475 -235.19475 -0.0023226642 -0.0015516963 -0.0072510846 0.0018347882 -235.19475 0 593581 -235.19475 -235.19475 0.00084441068 -0.00019002758 0.0030131484 -0.00028988879 -235.19475 0 Loop time of 1.0533 on 1 procs for 1291 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194005311 -235.194754372 -235.194754372 Force two-norm initial, final = 0.588712 6.59408e-06 Force max component initial, final = 0.456137 6.47196e-06 Final line search alpha, max atom move = 1 6.47196e-06 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52411 | 0.52411 | 0.52411 | 0.0 | 49.76 Neigh | 0.33358 | 0.33358 | 0.33358 | 0.0 | 31.67 Comm | 0.068103 | 0.068103 | 0.068103 | 0.0 | 6.47 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.11 Other | | 0.1261 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1342 Dangerous builds = 1252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593581 -235.19293 -235.19293 -206.35112 -168.09059 -150.92241 -300.04037 -235.19293 0 593600 -235.19443 -235.19443 13.313852 -5.0333071 -1.4402354 46.415098 -235.19443 0 593700 -235.19464 -235.19464 -14.389269 -18.248681 -17.536211 -7.3829155 -235.19464 0 593800 -235.19473 -235.19473 -5.8661021 -1.6433085 -2.3910346 -13.563963 -235.19473 0 593900 -235.19479 -235.19479 6.0233444 3.1880284 3.697835 11.18417 -235.19479 0 594000 -235.19492 -235.19492 2.4577975 3.5287764 3.324497 0.52011915 -235.19492 0 594100 -235.19493 -235.19493 -3.0541295 -2.4330852 -2.5457094 -4.1835938 -235.19493 0 594200 -235.19494 -235.19494 -1.404119 -3.118753 -2.7959227 1.7023187 -235.19494 0 594300 -235.19502 -235.19502 0.73582825 -0.52015532 -0.26837409 2.9960141 -235.19502 0 594400 -235.19505 -235.19505 5.2185852 3.0735084 8.5155039 4.0667433 -235.19505 0 594500 -235.19506 -235.19506 -0.3115355 -0.16126978 -0.458999 -0.31433771 -235.19506 0 594600 -235.19506 -235.19506 -0.091908093 -0.13326422 -0.055055208 -0.087404855 -235.19506 0 594700 -235.19506 -235.19506 0.08609192 -0.031650161 0.25495965 0.034966274 -235.19506 0 594800 -235.19506 -235.19506 -0.0070242305 -0.00075832128 -0.01485372 -0.0054606506 -235.19506 0 594900 -235.19506 -235.19506 -0.000705243 0.0042262868 -0.0043542655 -0.0019877503 -235.19506 0 594943 -235.19506 -235.19506 0.00090628139 0.00037111815 0.0021161213 0.00023160466 -235.19506 0 Loop time of 0.994147 on 1 procs for 1362 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192926385 -235.19506241 -235.19506241 Force two-norm initial, final = 0.810886 4.79568e-06 Force max component initial, final = 0.644447 4.54304e-06 Final line search alpha, max atom move = 1 4.54304e-06 Iterations, force evaluations = 1362 2724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50167 | 0.50167 | 0.50167 | 0.0 | 50.46 Neigh | 0.32068 | 0.32068 | 0.32068 | 0.0 | 32.26 Comm | 0.055614 | 0.055614 | 0.055614 | 0.0 | 5.59 Output | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.04 Modify | 0.001384 | 0.001384 | 0.001384 | 0.0 | 0.14 Other | | 0.1144 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1266 Dangerous builds = 1128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594943 -235.2037 -235.2037 -265.80545 -205.86541 -168.18248 -423.36848 -235.2037 0 595000 -235.20833 -235.20833 25.004176 20.915496 21.815764 32.281267 -235.20833 0 595100 -235.20896 -235.20896 4.3707312 7.4673716 6.6916599 -1.0468379 -235.20896 0 595200 -235.20901 -235.20901 -7.8869273 -6.8753777 -7.0982743 -9.6871298 -235.20901 0 595300 -235.20905 -235.20905 -8.0469 -13.912329 -12.451849 2.2234787 -235.20905 0 595400 -235.20908 -235.20908 2.7415262 4.7040734 4.2148237 -0.69431843 -235.20908 0 595500 -235.20911 -235.20911 -5.6646363 -4.8845169 -5.0565546 -7.0528376 -235.20911 0 595600 -235.20913 -235.20913 -2.1191646 -4.8952005 -4.2091471 2.7468539 -235.20913 0 595700 -235.20933 -235.20933 -6.4382467 -5.9204239 -6.0403346 -7.3539817 -235.20933 0 595800 -235.20942 -235.20942 0.80249874 0.66056332 0.56463142 1.1823015 -235.20942 0 595900 -235.20943 -235.20943 -0.052204816 -0.095354993 -0.076390167 0.01513071 -235.20943 0 596000 -235.20943 -235.20943 -0.02025841 -0.014724401 -0.006146911 -0.039903919 -235.20943 0 596100 -235.20943 -235.20943 0.0032426331 0.0078453599 0.014924735 -0.013042195 -235.20943 0 596200 -235.20943 -235.20943 -0.048160041 -0.059483467 -0.024259284 -0.060737373 -235.20943 0 596300 -235.20943 -235.20943 -0.024333313 -0.021532483 -0.034791033 -0.016676423 -235.20943 0 596400 -235.20943 -235.20943 -0.0015152903 -0.0021023174 -0.00085060005 -0.0015929535 -235.20943 0 596426 -235.20943 -235.20943 -0.0002334203 0.0054489422 -0.0022687675 -0.0038804357 -235.20943 0 Loop time of 1.31626 on 1 procs for 1483 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203704972 -235.209425887 -235.209425887 Force two-norm initial, final = 1.08211 1.54082e-05 Force max component initial, final = 0.909039 1.16962e-05 Final line search alpha, max atom move = 1 1.16962e-05 Iterations, force evaluations = 1483 2966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52432 | 0.52432 | 0.52432 | 0.0 | 39.83 Neigh | 0.61552 | 0.61552 | 0.61552 | 0.0 | 46.76 Comm | 0.058416 | 0.058416 | 0.058416 | 0.0 | 4.44 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.02 Modify | 0.001446 | 0.001446 | 0.001446 | 0.0 | 0.11 Other | | 0.1163 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1332 Dangerous builds = 1197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596426 -235.23344 -235.23344 -229.88196 -146.01626 -158.63177 -384.99785 -235.23344 0 596500 -235.23721 -235.23721 5.2956841 15.851434 10.281946 -10.246328 -235.23721 0 596600 -235.23737 -235.23737 -1.4316154 -1.7993471 -1.735963 -0.75953611 -235.23737 0 596700 -235.23741 -235.23741 0.31789014 0.16667761 0.20366467 0.58332814 -235.23741 0 596800 -235.23743 -235.23743 -0.069560235 0.094537389 -0.027604817 -0.27561328 -235.23743 0 596900 -235.23743 -235.23743 0.36679194 0.4438046 0.26816171 0.38840951 -235.23743 0 597000 -235.23743 -235.23743 0.030882028 0.11238096 -0.013830991 -0.0059038857 -235.23743 0 597030 -235.23743 -235.23743 0.010162802 0.017496739 -0.0085610972 0.021552765 -235.23743 0 Loop time of 0.400489 on 1 procs for 604 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.233444592 -235.237429894 -235.237429894 Force two-norm initial, final = 0.954876 8.29648e-05 Force max component initial, final = 0.826259 4.62622e-05 Final line search alpha, max atom move = 1 4.62622e-05 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21997 | 0.21997 | 0.21997 | 0.0 | 54.92 Neigh | 0.10373 | 0.10373 | 0.10373 | 0.0 | 25.90 Comm | 0.016137 | 0.016137 | 0.016137 | 0.0 | 4.03 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.14 Other | | 0.06001 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 324 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597030 -235.26557 -235.26557 -191.10944 -108.4296 -149.28164 -315.61709 -235.26557 0 597100 -235.26751 -235.26751 -6.4413868 -3.6453156 -3.6846001 -11.994245 -235.26751 0 597200 -235.26767 -235.26767 -1.8718935 -3.9343713 -3.8909485 2.2096394 -235.26767 0 597300 -235.26768 -235.26768 2.3803971 3.4967113 3.4671175 0.17736266 -235.26768 0 597400 -235.26769 -235.26769 -3.4445668 -2.8632718 -2.8633533 -4.6070755 -235.26769 0 597500 -235.2677 -235.2677 -1.4730513 -3.1687363 -3.1334174 1.8829997 -235.2677 0 597600 -235.26771 -235.26771 2.6381269 3.4446209 3.4208446 1.0489152 -235.26771 0 597700 -235.26772 -235.26772 -2.7941184 -2.1399974 -2.1430339 -4.0993239 -235.26772 0 597800 -235.26772 -235.26772 -1.4235294 -2.8035552 -2.7744295 1.3073964 -235.26772 0 597900 -235.26773 -235.26773 3.3837515 3.5968988 3.5816374 2.9727184 -235.26773 0 598000 -235.26782 -235.26782 0.17903029 0.11501613 0.0021810587 0.41989368 -235.26782 0 598100 -235.26783 -235.26783 0.13679983 0.1338658 0.13387383 0.14265987 -235.26783 0 598200 -235.26783 -235.26783 -0.019939894 -0.060619948 -0.074497895 0.07529816 -235.26783 0 598300 -235.26783 -235.26783 0.010829247 0.010271413 0.0089241162 0.013292212 -235.26783 0 598400 -235.26783 -235.26783 0.014200063 0.020851135 0.017357965 0.0043910893 -235.26783 0 598432 -235.26783 -235.26783 0.020170839 0.019286843 0.021759002 0.019466673 -235.26783 0 Loop time of 1.18109 on 1 procs for 1402 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.265573314 -235.267833601 -235.267833601 Force two-norm initial, final = 0.789806 0.000100018 Force max component initial, final = 0.677091 4.66714e-05 Final line search alpha, max atom move = 1 4.66714e-05 Iterations, force evaluations = 1402 2804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45261 | 0.45261 | 0.45261 | 0.0 | 38.32 Neigh | 0.56536 | 0.56536 | 0.56536 | 0.0 | 47.87 Comm | 0.075541 | 0.075541 | 0.075541 | 0.0 | 6.40 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.10 Other | | 0.0862 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1559 Dangerous builds = 1389 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598432 -235.29094 -235.29094 -173.16088 -99.252155 -146.7681 -273.46238 -235.29094 0 598500 -235.29243 -235.29243 0.97317048 -1.1958365 -0.87514525 4.9904932 -235.29243 0 598600 -235.29254 -235.29254 0.45995238 0.47735337 1.7375637 -0.83505996 -235.29254 0 598700 -235.29254 -235.29254 -0.14926201 0.00083784298 -0.26843146 -0.18019242 -235.29254 0 598800 -235.29254 -235.29254 0.22347199 0.06167776 0.43737927 0.17135895 -235.29254 0 598900 -235.29254 -235.29254 0.028522273 0.021316505 0.026595035 0.03765528 -235.29254 0 599000 -235.29254 -235.29254 0.010394915 -0.008759608 0.0060516518 0.033892701 -235.29254 0 599100 -235.29254 -235.29254 0.0084567652 0.016351156 0.0094632684 -0.00044412894 -235.29254 0 599200 -235.29254 -235.29254 0.0066667993 0.010033031 0.0029637904 0.007003577 -235.29254 0 599300 -235.29254 -235.29254 3.6505153e-06 3.6632162e-05 -2.3666325e-05 -2.0142913e-06 -235.29254 0 599400 -235.29254 -235.29254 1.0047364e-07 -4.2413931e-07 6.0719102e-07 1.1836921e-07 -235.29254 0 599500 -235.29254 -235.29254 -4.8630662e-09 4.3670967e-08 -5.4348065e-08 -3.9121003e-09 -235.29254 0 599522 -235.29254 -235.29254 -9.3333907e-09 -1.749567e-08 -7.4587607e-09 -3.0457413e-09 -235.29254 0 Loop time of 0.375027 on 1 procs for 1090 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.290935015 -235.292536569 -235.292536569 Force two-norm initial, final = 0.70262 4.97226e-11 Force max component initial, final = 0.586474 3.75006e-11 Final line search alpha, max atom move = 1 3.75006e-11 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25857 | 0.25857 | 0.25857 | 0.0 | 68.95 Neigh | 0.019374 | 0.019374 | 0.019374 | 0.0 | 5.17 Comm | 0.029685 | 0.029685 | 0.029685 | 0.0 | 7.92 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.04 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.24 Other | | 0.06633 | | | 17.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 104 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599522 -235.30799 -235.30799 -159.37738 -93.282365 -135.2442 -249.60557 -235.30799 0 599600 -235.3089 -235.3089 14.53767 9.3578024 8.1378261 26.117381 -235.3089 0 599700 -235.30909 -235.30909 -14.687642 -17.791389 -18.661371 -7.6101679 -235.30909 0 599800 -235.30919 -235.30919 -5.9600458 -2.5801408 -1.7340613 -13.565935 -235.30919 0 599900 -235.30924 -235.30924 5.8376771 3.5524993 2.9817707 10.978761 -235.30924 0 600000 -235.30928 -235.30928 -7.3465129 -8.9057463 -9.3530532 -3.7807393 -235.30928 0 600100 -235.30931 -235.30931 -3.3209818 -1.412859 -0.92051113 -7.6295752 -235.30931 0 600200 -235.30933 -235.30933 3.6425609 2.3309933 1.9990808 6.5976087 -235.30933 0 600300 -235.30935 -235.30935 -4.6687446 -5.5989603 -5.8698543 -2.5374193 -235.30935 0 600400 -235.30936 -235.30936 -1.8648228 -0.51757986 -0.16416782 -4.9127207 -235.30936 0 600500 -235.30937 -235.30937 2.813451 1.7944745 1.5342076 5.1116709 -235.30937 0 600600 -235.30938 -235.30938 -3.1644456 -3.9134995 -4.1300782 -1.4497593 -235.30938 0 600700 -235.30939 -235.30939 -1.1163805 0.014675874 0.31498567 -3.678803 -235.30939 0 600800 -235.3094 -235.3094 2.3960204 1.5414033 1.3220079 4.3246499 -235.3094 0 600900 -235.3094 -235.3094 -2.0715726 -2.6543872 -2.8217818 -0.73854861 -235.3094 0 601000 -235.30949 -235.30949 -3.8715447 -5.7519281 -2.3394661 -3.52324 -235.30949 0 601100 -235.3095 -235.3095 0.12127385 0.15891373 0.086306916 0.1186009 -235.3095 0 601200 -235.3095 -235.3095 0.027629559 -0.021923644 0.095178737 0.0096335849 -235.3095 0 601300 -235.3095 -235.3095 0.015904621 -0.00074293482 0.071569164 -0.023112366 -235.3095 0 601400 -235.3095 -235.3095 0.0097513394 0.0074139075 0.0090138383 0.012826272 -235.3095 0 601500 -235.3095 -235.3095 0.00021198943 0.00053350045 0.00027943965 -0.0001769718 -235.3095 0 601600 -235.3095 -235.3095 0.00015641069 0.00076110557 0.00030101591 -0.0005928894 -235.3095 0 601631 -235.3095 -235.3095 -5.5774405e-05 -2.6563352e-05 -6.3685226e-06 -0.00013439134 -235.3095 0 Loop time of 1.30241 on 1 procs for 2109 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.307985451 -235.309498446 -235.309498446 Force two-norm initial, final = 0.644005 4.76138e-07 Force max component initial, final = 0.535153 2.8816e-07 Final line search alpha, max atom move = 1 2.8816e-07 Iterations, force evaluations = 2109 4218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5551 | 0.5551 | 0.5551 | 0.0 | 42.62 Neigh | 0.52978 | 0.52978 | 0.52978 | 0.0 | 40.68 Comm | 0.093282 | 0.093282 | 0.093282 | 0.0 | 7.16 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.02 Modify | 0.0018303 | 0.0018303 | 0.0018303 | 0.0 | 0.14 Other | | 0.1221 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2430 Dangerous builds = 2186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601631 -235.31887 -235.31887 -152.45242 -85.335627 -122.18133 -249.84031 -235.31887 0 601700 -235.32115 -235.32115 -22.905207 -24.283542 -23.123688 -21.308392 -235.32115 0 601800 -235.32118 -235.32118 -6.6751129 -7.9119304 -8.6273008 -3.4861074 -235.32118 0 601900 -235.3212 -235.3212 -2.9569223 -1.3831527 -0.57144212 -6.9161722 -235.3212 0 602000 -235.32122 -235.32122 3.554087 2.3241952 1.6987426 6.6393232 -235.32122 0 602100 -235.32124 -235.32124 -5.0340253 -5.9016682 -6.4093717 -2.7910359 -235.32124 0 602200 -235.32125 -235.32125 -2.2755639 -0.94740847 -0.25741243 -5.6218707 -235.32125 0 602300 -235.32127 -235.32127 2.9402293 1.8955428 1.3611727 5.5639722 -235.32127 0 602400 -235.32128 -235.32128 -4.137919 -4.8618645 -5.2861851 -2.2657076 -235.32128 0 602500 -235.32129 -235.32129 -1.6813575 -0.56043108 0.026359272 -4.5100006 -235.32129 0 602600 -235.3213 -235.3213 2.7643253 1.8757882 1.421507 4.9956808 -235.3213 0 602700 -235.32131 -235.32131 -3.2989751 -3.966539 -4.354719 -1.5756674 -235.32131 0 602800 -235.32132 -235.32132 -1.287402 -0.28170369 0.24903023 -3.8295326 -235.32132 0 602900 -235.32133 -235.32133 2.6264569 1.8539676 1.4591637 4.5662393 -235.32133 0 603000 -235.32133 -235.32133 -2.6215109 -3.2275511 -3.5779107 -1.0590709 -235.32133 0 603100 -235.32134 -235.32134 -0.95597955 0.018081177 0.53671418 -3.422734 -235.32134 0 603200 -235.32135 -235.32135 2.2725217 1.5304526 1.1475704 4.1395422 -235.32135 0 603300 -235.32135 -235.32135 -2.046466 -2.5527833 -2.8452518 -0.74136274 -235.32135 0 603400 -235.32136 -235.32136 -1.7916209 -0.89502393 -0.42398425 -4.0558546 -235.32136 0 603500 -235.32148 -235.32148 0.78454984 4.8270857 2.1237611 -4.5971973 -235.32148 0 603600 -235.32149 -235.32149 -10.268987 -8.1121369 -10.160574 -12.53425 -235.32149 0 603700 -235.32149 -235.32149 -0.24453012 -0.62321986 0.21794523 -0.32831572 -235.32149 0 603787 -235.32149 -235.32149 -0.0061292875 -0.0065706485 -0.0068605201 -0.0049566939 -235.32149 0 Loop time of 1.61935 on 1 procs for 2156 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318870599 -235.32148907 -235.32148907 Force two-norm initial, final = 0.627893 2.86767e-05 Force max component initial, final = 0.535495 1.47002e-05 Final line search alpha, max atom move = 1 1.47002e-05 Iterations, force evaluations = 2156 4312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64059 | 0.64059 | 0.64059 | 0.0 | 39.56 Neigh | 0.75452 | 0.75452 | 0.75452 | 0.0 | 46.59 Comm | 0.10272 | 0.10272 | 0.10272 | 0.0 | 6.34 Output | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.03 Modify | 0.0019014 | 0.0019014 | 0.0019014 | 0.0 | 0.12 Other | | 0.1191 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3064 Dangerous builds = 2738 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603787 -235.33341 -235.33341 -184.62032 -90.767711 -140.37795 -322.71529 -235.33341 0 603800 -235.33537 -235.33537 -62.439831 -44.423045 -36.502044 -106.3944 -235.33537 0 603900 -235.34111 -235.34111 5.1747035 6.5099086 8.3035772 0.7106247 -235.34111 0 604000 -235.34116 -235.34116 -8.6896018 -8.0475138 -7.5166267 -10.504665 -235.34116 0 604100 -235.34121 -235.34121 -4.4003336 -6.995112 -9.8119494 3.6060605 -235.34121 0 604200 -235.34125 -235.34125 3.4099424 4.5702956 5.8565794 -0.19704794 -235.34125 0 604300 -235.34129 -235.34129 -7.2705331 -6.7401063 -6.2963798 -8.7751132 -235.34129 0 604400 -235.34132 -235.34132 -3.753259 -5.9441707 -8.3461889 3.0305824 -235.34132 0 604500 -235.34153 -235.34153 -18.175116 -19.224493 -20.716227 -14.584626 -235.34153 0 604600 -235.34154 -235.34154 -4.283244 -3.8874081 -3.5236538 -5.43867 -235.34154 0 604700 -235.34156 -235.34156 -1.8628345 -3.104647 -4.4943392 2.0104827 -235.34156 0 604800 -235.34157 -235.34157 2.1432155 2.860741 3.6806931 -0.11178753 -235.34157 0 604900 -235.34186 -235.34186 -1.4165323 -1.1601531 -0.88895068 -2.200493 -235.34186 0 605000 -235.34191 -235.34191 -0.89319141 -0.8739558 -0.57852637 -1.2270921 -235.34191 0 605100 -235.34191 -235.34191 -0.0083282348 -0.013935762 -0.01914688 0.0080979377 -235.34191 0 605200 -235.34191 -235.34191 -0.00054237311 0.00082287707 -0.002195775 -0.00025422141 -235.34191 0 605300 -235.34191 -235.34191 -0.029967423 -0.013644741 -0.033345763 -0.042911764 -235.34191 0 605400 -235.34191 -235.34191 -0.0029568763 -0.0019813444 -0.0070913439 0.00020205942 -235.34191 0 605500 -235.34191 -235.34191 -0.0020438845 -0.0056079863 -0.00052724388 3.5765829e-06 -235.34191 0 605568 -235.34191 -235.34191 -0.00019420706 -0.0001573929 -1.9914159e-05 -0.00040531413 -235.34191 0 Loop time of 1.37631 on 1 procs for 1781 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.333409649 -235.341911276 -235.341911276 Force two-norm initial, final = 0.788364 2.08923e-06 Force max component initial, final = 0.691402 8.68597e-07 Final line search alpha, max atom move = 0.5 4.34299e-07 Iterations, force evaluations = 1781 3561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59108 | 0.59108 | 0.59108 | 0.0 | 42.95 Neigh | 0.56359 | 0.56359 | 0.56359 | 0.0 | 40.95 Comm | 0.077674 | 0.077674 | 0.077674 | 0.0 | 5.64 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.02 Modify | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.11 Other | | 0.1421 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1889 Dangerous builds = 1686 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605568 -235.36658 -235.36658 -107.85035 -54.603249 -46.051063 -222.89673 -235.36658 0 605600 -235.36771 -235.36771 -60.785215 -70.440273 -80.661361 -31.254011 -235.36771 0 605700 -235.36891 -235.36891 -14.750891 -8.3109578 -1.7178749 -34.22384 -235.36891 0 605800 -235.36929 -235.36929 11.2795 7.2194154 2.6430566 23.976029 -235.36929 0 605900 -235.36944 -235.36944 -13.225992 -15.16006 -17.673426 -6.8444885 -235.36944 0 606000 -235.36952 -235.36952 -4.2147587 -2.4419363 -0.35095618 -9.8513835 -235.36952 0 606100 -235.36957 -235.36957 4.5105454 2.8568799 0.86749488 9.8072614 -235.36957 0 606200 -235.3696 -235.3696 -6.9118922 -7.9111794 -9.2526591 -3.5718382 -235.3696 0 606300 -235.36964 -235.36964 3.9808723 2.6613139 1.0186518 8.2626513 -235.36964 0 606400 -235.36966 -235.36966 -4.4088587 -4.9863386 -5.7780332 -2.4622044 -235.36966 0 606500 -235.36967 -235.36967 -1.7836208 -0.92021928 0.15290524 -4.5835484 -235.36967 0 606600 -235.36968 -235.36968 2.7808308 2.1077333 1.2865742 4.9481848 -235.36968 0 606700 -235.36969 -235.36969 -3.1683534 -3.6573455 -4.3241523 -1.5235623 -235.36969 0 606800 -235.3697 -235.3697 -1.1793513 -0.42836198 0.51571697 -3.6254088 -235.3697 0 606900 -235.3697 -235.3697 2.43835 1.8621552 1.156025 4.2968699 -235.3697 0 607000 -235.36971 -235.36971 -2.4090999 -2.8073881 -3.350319 -1.0695927 -235.36971 0 607100 -235.36982 -235.36982 0.11315007 -1.1690225 0.77700289 0.73146985 -235.36982 0 607200 -235.36982 -235.36982 -0.12125576 -0.29936749 -0.054514777 -0.0098850224 -235.36982 0 607300 -235.36982 -235.36982 -0.019859831 -0.17768799 0.018806323 0.099302177 -235.36982 0 607400 -235.36982 -235.36982 0.01462082 -0.011626711 0.033838013 0.021651158 -235.36982 0 607500 -235.36982 -235.36982 -0.00087259394 0.00048909656 -0.0025711918 -0.00053568653 -235.36982 0 607515 -235.36982 -235.36982 -0.00037540144 0.00092220039 -0.00059353353 -0.0014548712 -235.36982 0 Loop time of 1.41005 on 1 procs for 1947 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.366580483 -235.369819955 -235.369819955 Force two-norm initial, final = 0.513103 3.97842e-06 Force max component initial, final = 0.477199 3.11558e-06 Final line search alpha, max atom move = 1 3.11558e-06 Iterations, force evaluations = 1947 3893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55701 | 0.55701 | 0.55701 | 0.0 | 39.50 Neigh | 0.62576 | 0.62576 | 0.62576 | 0.0 | 44.38 Comm | 0.087859 | 0.087859 | 0.087859 | 0.0 | 6.23 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.02 Modify | 0.0019507 | 0.0019507 | 0.0019507 | 0.0 | 0.14 Other | | 0.1371 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2442 Dangerous builds = 2187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607515 -235.3864 -235.3864 15.286507 10.251366 47.723384 -12.115231 -235.3864 0 607600 -235.38649 -235.38649 3.0269741 4.2686835 5.4066916 -0.59445272 -235.38649 0 607700 -235.38651 -235.38651 -2.5957575 -2.2272025 -1.9099119 -3.650158 -235.38651 0 607800 -235.38652 -235.38652 -0.068675635 -0.089034186 0.021180124 -0.13817284 -235.38652 0 607872 -235.38652 -235.38652 0.0036667346 0.0023140751 0.0039959086 0.0046902201 -235.38652 0 Loop time of 0.230327 on 1 procs for 357 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.386400312 -235.386516161 -235.386516161 Force two-norm initial, final = 0.110636 1.5419e-05 Force max component initial, final = 0.102142 1.004e-05 Final line search alpha, max atom move = 1 1.004e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09641 | 0.09641 | 0.09641 | 0.0 | 41.86 Neigh | 0.083418 | 0.083418 | 0.083418 | 0.0 | 36.22 Comm | 0.017753 | 0.017753 | 0.017753 | 0.0 | 7.71 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.18 Other | | 0.03227 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 371 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607872 -235.38766 -235.38766 108.59896 59.382397 100.54135 165.87313 -235.38766 0 607900 -235.38841 -235.38841 -3.3609896 -8.8639665 -2.3893457 1.1703433 -235.38841 0 608000 -235.38843 -235.38843 2.1923744 3.0747747 3.544426 -0.042077396 -235.38843 0 608100 -235.38844 -235.38844 -2.9545354 -2.5294351 -2.3105087 -4.0236623 -235.38844 0 608200 -235.38845 -235.38845 -1.280689 -2.3716637 -2.941286 1.4708825 -235.38845 0 608300 -235.3885 -235.3885 -1.0297518 -0.60360347 -2.7054268 0.21977487 -235.3885 0 608400 -235.38852 -235.38852 -0.033171379 0.054006347 -0.13234988 -0.021170603 -235.38852 0 608500 -235.38852 -235.38852 -0.1387065 -0.13296792 -0.31252714 0.029375539 -235.38852 0 608600 -235.38852 -235.38852 0.020105688 0.031449858 0.009634819 0.019232388 -235.38852 0 608700 -235.38852 -235.38852 0.014598094 0.02458487 0.0073924421 0.01181697 -235.38852 0 608800 -235.38852 -235.38852 0.005422657 0.0040196839 0.0066148741 0.0056334131 -235.38852 0 608900 -235.38852 -235.38852 0.0088873803 0.0021223656 0.014146187 0.010393588 -235.38852 0 608988 -235.38852 -235.38852 3.5757868e-05 -7.4489277e-05 -6.80725e-05 0.00024983538 -235.38852 0 Loop time of 0.533529 on 1 procs for 1116 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.387662099 -235.388520221 -235.388520221 Force two-norm initial, final = 0.438015 1.74019e-06 Force max component initial, final = 0.355029 5.34726e-07 Final line search alpha, max atom move = 0.5 2.67363e-07 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30631 | 0.30631 | 0.30631 | 0.0 | 57.41 Neigh | 0.13225 | 0.13225 | 0.13225 | 0.0 | 24.79 Comm | 0.03042 | 0.03042 | 0.03042 | 0.0 | 5.70 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.03 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.20 Other | | 0.06332 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 664 Dangerous builds = 580 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608988 -235.38012 -235.38012 175.0595 99.758527 125.99898 299.42101 -235.38012 0 609000 -235.38279 -235.38279 1.9291206 4.3754987 5.4636869 -4.0518237 -235.38279 0 609100 -235.38329 -235.38329 2.238054 3.3525994 3.6742914 -0.31272886 -235.38329 0 609200 -235.3833 -235.3833 -3.8211758 -3.3289691 -3.1792905 -4.9552679 -235.3833 0 609300 -235.38331 -235.38331 -1.5737315 -3.0675594 -3.5015283 1.8478931 -235.38331 0 609400 -235.38345 -235.38345 1.9755474 2.6480137 2.8382446 0.44038387 -235.38345 0 609500 -235.38347 -235.38347 -0.40826797 0.40662661 -0.87307666 -0.75835386 -235.38347 0 609600 -235.38347 -235.38347 0.36722264 0.29872046 0.39159441 0.41135304 -235.38347 0 609700 -235.38347 -235.38347 0.016615121 0.13783282 -0.009039467 -0.078947992 -235.38347 0 609800 -235.38347 -235.38347 0.023962996 0.038890944 0.010683768 0.022314275 -235.38347 0 609900 -235.38347 -235.38347 0.0038660926 9.0245058e-05 0.0075851035 0.0039229292 -235.38347 0 610000 -235.38347 -235.38347 0.0017790135 0.0002678357 0.00081179285 0.004257412 -235.38347 0 610100 -235.38347 -235.38347 9.5282599e-06 5.8010814e-05 3.1700691e-05 -6.1126725e-05 -235.38347 0 610200 -235.38347 -235.38347 5.2629895e-05 0.00018036725 -5.8667925e-05 3.6190359e-05 -235.38347 0 610300 -235.38347 -235.38347 -2.3120241e-07 4.0567258e-06 -4.6298007e-06 -1.2053227e-07 -235.38347 0 610339 -235.38347 -235.38347 2.4056152e-06 1.6637742e-06 2.5889382e-06 2.9641333e-06 -235.38347 0 Loop time of 0.60166 on 1 procs for 1351 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.380119299 -235.383472269 -235.383472269 Force two-norm initial, final = 0.737438 9.15306e-09 Force max component initial, final = 0.64101 6.34478e-09 Final line search alpha, max atom move = 1 6.34478e-09 Iterations, force evaluations = 1351 2701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32373 | 0.32373 | 0.32373 | 0.0 | 53.81 Neigh | 0.16724 | 0.16724 | 0.16724 | 0.0 | 27.80 Comm | 0.034672 | 0.034672 | 0.034672 | 0.0 | 5.76 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.03 Modify | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.22 Other | | 0.07451 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 704 Dangerous builds = 615 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610339 -235.37351 -235.37351 176.42393 99.34287 129.71854 300.21037 -235.37351 0 610400 -235.37615 -235.37615 -7.411745 -6.8592852 -6.7263916 -8.6495583 -235.37615 0 610500 -235.37618 -235.37618 -2.4715812 -5.0561361 -5.4726231 3.1140157 -235.37618 0 610600 -235.37621 -235.37621 2.2607752 3.6975878 3.926794 -0.84205615 -235.37621 0 610700 -235.37622 -235.37622 -4.6294837 -4.0893299 -3.9722221 -5.826899 -235.37622 0 610800 -235.37624 -235.37624 -1.8832729 -3.7517014 -4.0481484 2.150031 -235.37624 0 610900 -235.37625 -235.37625 2.2621547 3.2849763 3.4426146 0.058873183 -235.37625 0 611000 -235.37626 -235.37626 -3.5187787 -3.0182485 -2.9145117 -4.6235758 -235.37626 0 611100 -235.37627 -235.37627 -1.5006004 -3.0570213 -3.3025968 1.8578168 -235.37627 0 611200 -235.37628 -235.37628 2.4520066 3.2319265 3.3471012 0.77699229 -235.37628 0 611300 -235.37629 -235.37629 -2.8230966 -2.2653548 -2.1568269 -4.047108 -235.37629 0 611400 -235.3763 -235.3763 -1.3301362 -2.6111301 -2.8116396 1.4323612 -235.3763 0 611500 -235.3763 -235.3763 2.7735445 3.3521852 3.4316098 1.5368384 -235.3763 0 611600 -235.37641 -235.37641 3.1722227 6.0300152 5.3354731 -1.8488202 -235.37641 0 611700 -235.37642 -235.37642 0.091701694 -0.29804627 0.48971806 0.083433288 -235.37642 0 611800 -235.37642 -235.37642 0.030730426 0.035842588 0.031422357 0.024926333 -235.37642 0 611900 -235.37642 -235.37642 0.067025815 0.04152739 0.00033414819 0.15921591 -235.37642 0 612000 -235.37642 -235.37642 0.036992057 0.049153873 0.062208795 -0.0003864979 -235.37642 0 612100 -235.37642 -235.37642 0.01677573 0.0016705891 0.031717368 0.016939233 -235.37642 0 612200 -235.37642 -235.37642 -0.012264307 0.0086865376 -0.034475252 -0.011004205 -235.37642 0 612300 -235.37642 -235.37642 -0.0069623057 0.0028532738 -0.019416538 -0.0043236532 -235.37642 0 612400 -235.37642 -235.37642 -0.021560137 0.0087381215 -0.037217863 -0.036200669 -235.37642 0 612500 -235.37642 -235.37642 -0.006772648 -0.00096026822 -0.0036350252 -0.015722651 -235.37642 0 612600 -235.37642 -235.37642 -0.019537781 -0.018631764 -0.022495607 -0.017485972 -235.37642 0 612700 -235.37642 -235.37642 -0.0014022088 -0.0022355297 -0.0015606673 -0.00041042953 -235.37642 0 612756 -235.37642 -235.37642 -0.00033241059 -0.00027611574 -0.00092417127 0.00020305522 -235.37642 0 Loop time of 1.98034 on 1 procs for 2417 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.37350556 -235.376416266 -235.376416266 Force two-norm initial, final = 0.741155 4.07696e-06 Force max component initial, final = 0.642932 1.97966e-06 Final line search alpha, max atom move = 1 1.97966e-06 Iterations, force evaluations = 2417 4834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89082 | 0.89082 | 0.89082 | 0.0 | 44.98 Neigh | 0.68229 | 0.68229 | 0.68229 | 0.0 | 34.45 Comm | 0.20654 | 0.20654 | 0.20654 | 0.0 | 10.43 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.02 Modify | 0.0020337 | 0.0020337 | 0.0020337 | 0.0 | 0.10 Other | | 0.1983 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 2108 Dangerous builds = 1879 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612756 -235.35002 -235.35002 59.020734 31.805303 5.2066705 140.05023 -235.35002 0 612800 -235.35066 -235.35066 -13.385928 -12.421865 -12.011723 -15.724196 -235.35066 0 612900 -235.35073 -235.35073 -3.6401274 -6.9004129 -7.7999553 3.7799859 -235.35073 0 613000 -235.35075 -235.35075 2.2608815 3.6096909 3.988358 -0.81540442 -235.35075 0 613100 -235.35077 -235.35077 -3.9939924 -3.5124639 -3.3360049 -5.1335085 -235.35077 0 613200 -235.35083 -235.35083 -0.51119872 0.98978552 -1.279699 -1.2436827 -235.35083 0 613300 -235.35084 -235.35084 -0.43122023 -0.15848975 -0.79131719 -0.34385375 -235.35084 0 613400 -235.35084 -235.35084 0.025929952 0.028954989 0.028892169 0.019942697 -235.35084 0 613500 -235.35084 -235.35084 0.0023752632 0.0020364507 0.0051236152 -3.4276315e-05 -235.35084 0 613600 -235.35084 -235.35084 0.0038497177 0.0037283152 0.0035397055 0.0042811322 -235.35084 0 613678 -235.35084 -235.35084 0.0014425817 -0.0020684273 0.0052959136 0.0011002588 -235.35084 0 Loop time of 0.558942 on 1 procs for 922 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.350024822 -235.350840415 -235.350840415 Force two-norm initial, final = 0.314213 1.25834e-05 Force max component initial, final = 0.300037 1.13487e-05 Final line search alpha, max atom move = 1 1.13487e-05 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30265 | 0.30265 | 0.30265 | 0.0 | 54.15 Neigh | 0.12956 | 0.12956 | 0.12956 | 0.0 | 23.18 Comm | 0.0419 | 0.0419 | 0.0419 | 0.0 | 7.50 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.15 Other | | 0.08386 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 666 Dangerous builds = 583 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613678 -235.33465 -235.33465 131.86784 66.752345 104.46995 224.38122 -235.33465 0 613700 -235.33562 -235.33562 6.0355668 17.531476 10.912823 -10.337599 -235.33562 0 613800 -235.33581 -235.33581 -6.1349113 -1.6314726 -3.8514873 -12.921774 -235.33581 0 613900 -235.33583 -235.33583 -2.3461757 -0.71159182 -3.7505461 -2.5763891 -235.33583 0 614000 -235.33583 -235.33583 -0.21420999 0.035616043 -0.48451398 -0.19373202 -235.33583 0 614100 -235.33583 -235.33583 -0.023103698 -0.015530547 -0.039487999 -0.014292548 -235.33583 0 614200 -235.33583 -235.33583 -0.0057246858 -0.010375904 0.0012164074 -0.0080145608 -235.33583 0 614300 -235.33583 -235.33583 -0.0022554094 -0.00035723575 -0.0032924878 -0.0031165046 -235.33583 0 614400 -235.33583 -235.33583 -0.0047697855 -0.00710388 -0.0032382989 -0.0039671777 -235.33583 0 614500 -235.33583 -235.33583 -5.3722389e-06 1.7679856e-05 -7.4915107e-06 -2.6305062e-05 -235.33583 0 614501 -235.33583 -235.33583 6.0920513e-07 2.7163031e-05 -6.1289455e-05 3.595404e-05 -235.33583 0 Loop time of 0.369854 on 1 procs for 823 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334649689 -235.335832165 -235.335832165 Force two-norm initial, final = 0.553816 1.63671e-07 Force max component initial, final = 0.480761 1.31328e-07 Final line search alpha, max atom move = 1 1.31328e-07 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21744 | 0.21744 | 0.21744 | 0.0 | 58.79 Neigh | 0.092657 | 0.092657 | 0.092657 | 0.0 | 25.05 Comm | 0.015774 | 0.015774 | 0.015774 | 0.0 | 4.26 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.04 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.20 Other | | 0.04313 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 153 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614501 -235.31065 -235.31065 99.072233 25.28608 83.954132 187.97649 -235.31065 0 614600 -235.31128 -235.31128 8.0000937 3.7837656 4.0756571 16.140858 -235.31128 0 614700 -235.31135 -235.31135 -8.5588508 -10.727656 -10.473939 -4.4749569 -235.31135 0 614800 -235.31138 -235.31138 -3.3564626 -1.0670905 -1.2151165 -7.7871807 -235.31138 0 614900 -235.3114 -235.3114 3.3033398 1.8021446 1.9002643 6.2076106 -235.3114 0 615000 -235.31141 -235.31141 -4.1348884 -5.1254089 -5.0073099 -2.2719463 -235.31141 0 615100 -235.31142 -235.31142 -1.4377243 -0.016440983 -0.11583805 -4.1808939 -235.31142 0 615200 -235.31143 -235.31143 2.4183542 1.401623 1.4656391 4.3878006 -235.31143 0 615300 -235.31144 -235.31144 -2.1283343 -2.8801401 -2.7994442 -0.70541869 -235.31144 0 615400 -235.31149 -235.31149 -0.46742632 0.013800768 -0.022122546 -1.3939572 -235.31149 0 615500 -235.3115 -235.3115 1.6103007 0.98502861 1.025754 2.8201196 -235.3115 0 615600 -235.3115 -235.3115 0.33563151 0.12458279 0.6580976 0.22421415 -235.3115 0 615700 -235.3115 -235.3115 0.087371741 0.17084224 0.038343821 0.052929159 -235.3115 0 615797 -235.3115 -235.3115 0.0032773053 0.0017992414 0.0055512563 0.0024814183 -235.3115 0 Loop time of 0.784505 on 1 procs for 1296 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 = -235.310648104 -235.311501572 -235.311501572 Force two-norm initial, final = 0.448864 1.3673e-05 Force max component initial, final = 0.40286 1.1897e-05 Final line search alpha, max atom move = 1 1.1897e-05 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32852 | 0.32852 | 0.32852 | 0.0 | 41.88 Neigh | 0.3237 | 0.3237 | 0.3237 | 0.0 | 41.26 Comm | 0.054157 | 0.054157 | 0.054157 | 0.0 | 6.90 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.03 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.16 Other | | 0.07665 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 1510 Dangerous builds = 1339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615797 -235.27968 -235.27968 87.484032 7.7025713 63.652864 191.09666 -235.27968 0 615800 -235.27984 -235.27984 5.9645829 3.2086746 9.5650831 5.119991 -235.27984 0 615900 -235.28059 -235.28059 -4.0052134 -0.98386388 -1.6487047 -9.3830717 -235.28059 0 616000 -235.28061 -235.28061 3.2320915 1.6474211 1.9965851 6.0522682 -235.28061 0 616100 -235.28062 -235.28062 -3.6221599 -4.6172667 -4.359021 -1.8901919 -235.28062 0 616200 -235.28068 -235.28068 -6.4826521 -1.8434906 -1.2166313 -16.387834 -235.28068 0 616300 -235.2807 -235.2807 3.6395313 -0.36733676 4.5619775 6.7239531 -235.2807 0 616400 -235.28071 -235.28071 1.860309 1.0802931 2.3843857 2.1162482 -235.28071 0 616500 -235.28071 -235.28071 -0.014973387 0.073771435 -0.10888084 -0.0098107528 -235.28071 0 616591 -235.28071 -235.28071 -0.00028070275 0.00026608024 -0.00089520271 -0.00021298577 -235.28071 0 Loop time of 0.44872 on 1 procs for 794 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.279682386 -235.280705315 -235.280705315 Force two-norm initial, final = 0.43785 8.9731e-06 Force max component initial, final = 0.409622 2.49379e-06 Final line search alpha, max atom move = 1 2.49379e-06 Iterations, force evaluations = 794 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2158 | 0.2158 | 0.2158 | 0.0 | 48.09 Neigh | 0.15876 | 0.15876 | 0.15876 | 0.0 | 35.38 Comm | 0.02658 | 0.02658 | 0.02658 | 0.0 | 5.92 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.17 Other | | 0.04669 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 656 Dangerous builds = 567 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616591 -235.24956 -235.24956 122.1191 58.275008 60.000475 248.08182 -235.24956 0 616600 -235.25093 -235.25093 -51.166128 -47.733346 -41.003538 -64.761501 -235.25093 0 616700 -235.2513 -235.2513 -8.3295218 -17.656125 -15.02442 7.6919796 -235.2513 0 616800 -235.25142 -235.25142 4.7774146 7.916437 7.0240141 -0.60820744 -235.25142 0 616900 -235.25147 -235.25147 -7.9550831 -7.0061078 -7.2535744 -9.6055673 -235.25147 0 617000 -235.25152 -235.25152 -6.2002642 -7.9124067 -7.4351834 -3.2532025 -235.25152 0 617100 -235.25154 -235.25154 -2.6571425 -0.47605552 -1.0601601 -6.4352119 -235.25154 0 617200 -235.25156 -235.25156 2.966402 1.4033575 1.8178632 5.6779853 -235.25156 0 617300 -235.25157 -235.25157 -3.941164 -4.9899052 -4.6984654 -2.1351213 -235.25157 0 617400 -235.25158 -235.25158 -1.4369755 0.13206253 -0.28596799 -4.157021 -235.25158 0 617500 -235.25159 -235.25159 2.507008 1.3339607 1.6427516 4.5443119 -235.25159 0 617600 -235.25159 -235.25159 -2.425845 -3.2511097 -3.0240332 -1.0023921 -235.25159 0 617700 -235.25165 -235.25165 0.66810453 0.51612596 0.55873095 0.92945669 -235.25165 0 617800 -235.25168 -235.25168 1.7228064 1.8857721 1.7193325 1.5633145 -235.25168 0 617900 -235.25168 -235.25168 -0.1528823 0.1368252 -0.059748334 -0.53572375 -235.25168 0 618000 -235.25169 -235.25169 -0.082804411 -0.30934065 0.062715479 -0.0017880578 -235.25169 0 618100 -235.25169 -235.25169 -0.0022396936 0.038418893 -0.065102813 0.019964839 -235.25169 0 618193 -235.25169 -235.25169 -0.0060663037 -0.0042146097 -0.0053470407 -0.0086372609 -235.25169 0 Loop time of 1.13075 on 1 procs for 1602 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.249555923 -235.251685658 -235.251685658 Force two-norm initial, final = 0.570461 2.57376e-05 Force max component initial, final = 0.531855 1.85142e-05 Final line search alpha, max atom move = 1 1.85142e-05 Iterations, force evaluations = 1602 3204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42246 | 0.42246 | 0.42246 | 0.0 | 37.36 Neigh | 0.53666 | 0.53666 | 0.53666 | 0.0 | 47.46 Comm | 0.077173 | 0.077173 | 0.077173 | 0.0 | 6.82 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.0015335 | 0.0015335 | 0.0015335 | 0.0 | 0.14 Other | | 0.09269 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 1930 Dangerous builds = 1728 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618193 -235.23195 -235.23195 149.37436 120.13771 45.262128 282.72324 -235.23195 0 618200 -235.23419 -235.23419 -174.67181 -176.84181 -154.15406 -193.01954 -235.23419 0 618300 -235.23503 -235.23503 6.0740958 2.9345318 3.2491415 12.038614 -235.23503 0 618400 -235.23508 -235.23508 -7.9314838 -9.9069596 -9.7370552 -4.1504365 -235.23508 0 618500 -235.23511 -235.23511 -3.4166993 -1.0149477 -1.2449898 -7.9901603 -235.23511 0 618600 -235.23515 -235.23515 -4.3336381 -11.496433 -10.851711 9.3472297 -235.23515 0 618700 -235.23531 -235.23531 1.4489342 0.017756396 3.0641576 1.2648885 -235.23531 0 618800 -235.23533 -235.23533 0.42778771 1.315987 -0.60017094 0.56754706 -235.23533 0 618900 -235.23533 -235.23533 -0.16102538 -0.19330429 -0.0011041492 -0.2886677 -235.23533 0 619000 -235.23533 -235.23533 0.031269499 0.029956409 0.032872668 0.030979419 -235.23533 0 619100 -235.23533 -235.23533 -0.00042889265 0.00016171806 0.004784178 -0.006232574 -235.23533 0 619104 -235.23533 -235.23533 -0.017089752 -0.016508768 -0.01944578 -0.015314709 -235.23533 0 Loop time of 0.541206 on 1 procs for 911 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.231948687 -235.235332449 -235.235332449 Force two-norm initial, final = 0.67733 6.38927e-05 Force max component initial, final = 0.606268 4.17339e-05 Final line search alpha, max atom move = 1 4.17339e-05 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23363 | 0.23363 | 0.23363 | 0.0 | 43.17 Neigh | 0.20311 | 0.20311 | 0.20311 | 0.0 | 37.53 Comm | 0.033461 | 0.033461 | 0.033461 | 0.0 | 6.18 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.016601 | 0.016601 | 0.016601 | 0.0 | 3.07 Other | | 0.05425 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 833 Dangerous builds = 730 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619104 -235.23155 -235.23155 87.510598 76.296613 24.314035 161.92114 -235.23155 0 619200 -235.23233 -235.23233 -13.229606 -16.182025 -16.603504 -6.9032882 -235.23233 0 619300 -235.23239 -235.23239 -3.8199974 -1.4170718 -1.0321954 -9.0107249 -235.23239 0 619400 -235.23242 -235.23242 3.596858 2.2061941 1.978026 6.6063539 -235.23242 0 619500 -235.23246 -235.23246 -2.9951321 -2.5839555 -2.5095645 -3.8918763 -235.23246 0 619600 -235.23249 -235.23249 -1.7731926 -1.4432754 -1.6340284 -2.2422739 -235.23249 0 619700 -235.23249 -235.23249 -1.6254969 -1.7338207 -1.6742249 -1.4684452 -235.23249 0 619800 -235.23249 -235.23249 3.1427372 3.2627271 3.8333526 2.332132 -235.23249 0 619900 -235.2325 -235.2325 -0.015857488 -0.016062407 -0.016374774 -0.015135283 -235.2325 0 620000 -235.2325 -235.2325 -0.082973086 -0.079683871 -0.076951438 -0.09228395 -235.2325 0 620100 -235.2325 -235.2325 0.00036912357 -0.0060566716 -0.0099439208 0.017107963 -235.2325 0 620200 -235.2325 -235.2325 0.00021861422 0.0005300349 0.00052613025 -0.00040032248 -235.2325 0 620299 -235.2325 -235.2325 -2.2269105e-07 -9.9184193e-06 -7.372749e-06 1.6623095e-05 -235.2325 0 Loop time of 0.912495 on 1 procs for 1195 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.231551992 -235.23249506 -235.23249506 Force two-norm initial, final = 0.393694 4.81919e-08 Force max component initial, final = 0.34733 3.56548e-08 Final line search alpha, max atom move = 1 3.56548e-08 Iterations, force evaluations = 1195 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49826 | 0.49826 | 0.49826 | 0.0 | 54.60 Neigh | 0.21593 | 0.21593 | 0.21593 | 0.0 | 23.66 Comm | 0.084027 | 0.084027 | 0.084027 | 0.0 | 9.21 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.13 Other | | 0.1129 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5863 Ave neighs/atom = 50.5431 Neighbor list builds = 764 Dangerous builds = 670 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620299 -235.23179 -235.23179 20.050753 8.8278364 9.6349132 41.689509 -235.23179 0 620300 -235.23179 -235.23179 -11.270596 -20.37293 -19.61465 6.175792 -235.23179 0 620400 -235.23184 -235.23184 -0.49602437 -0.019350601 -1.1784326 -0.29028988 -235.23184 0 620500 -235.23184 -235.23184 -0.0080101332 -0.010944595 0.0089410973 -0.022026902 -235.23184 0 620600 -235.23184 -235.23184 -0.041068197 -0.049749672 -0.041241013 -0.032213906 -235.23184 0 620700 -235.23184 -235.23184 -0.066073401 -0.075395571 -0.071629741 -0.051194891 -235.23184 0 620800 -235.23184 -235.23184 0.00069776005 0.0063556007 0.00043135708 -0.0046936777 -235.23184 0 620900 -235.23184 -235.23184 0.00020733836 9.3021193e-05 0.00088484655 -0.00035585266 -235.23184 0 621000 -235.23184 -235.23184 7.0618208e-05 -3.0700417e-05 0.00016916731 7.3387729e-05 -235.23184 0 621017 -235.23184 -235.23184 1.3842635e-05 5.1272337e-06 -2.7210325e-06 3.9121703e-05 -235.23184 0 Loop time of 0.464071 on 1 procs for 718 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.231788675 -235.231839343 -235.231839343 Force two-norm initial, final = 0.0949707 1.95701e-07 Force max component initial, final = 0.0894397 8.39268e-08 Final line search alpha, max atom move = 0.5 4.19634e-08 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33457 | 0.33457 | 0.33457 | 0.0 | 72.09 Neigh | 0.019803 | 0.019803 | 0.019803 | 0.0 | 4.27 Comm | 0.045668 | 0.045668 | 0.045668 | 0.0 | 9.84 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.13 Other | | 0.06329 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621017 -235.23175 -235.23175 2.5880757 1.1456922 1.2398395 5.3786955 -235.23175 0 621100 -235.23175 -235.23175 -0.073312339 0.039069439 -0.089019061 -0.1699874 -235.23175 0 621200 -235.23175 -235.23175 -0.0014277801 -0.003534485 0.0011785765 -0.0019274318 -235.23175 0 621300 -235.23175 -235.23175 -0.0019422887 -0.0051615536 -0.0013515764 0.00068626393 -235.23175 0 621383 -235.23175 -235.23175 -2.3111348e-05 -0.00010694239 -5.4427707e-05 9.2036057e-05 -235.23175 0 Loop time of 0.230171 on 1 procs for 366 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.231752734 -235.231753578 -235.231753578 Force two-norm initial, final = 0.0122531 1.11074e-06 Force max component initial, final = 0.0115397 3.29898e-07 Final line search alpha, max atom move = 1 3.29898e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17185 | 0.17185 | 0.17185 | 0.0 | 74.66 Neigh | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.46 Comm | 0.022209 | 0.022209 | 0.022209 | 0.0 | 9.65 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.15 Other | | 0.03465 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621383 -235.23221 -235.23221 -14.48829 -6.4305063 -6.8191128 -30.215252 -235.23221 0 621400 -235.23223 -235.23223 -2.2501961 1.2778553 1.8298836 -9.8583271 -235.23223 0 621500 -235.23224 -235.23224 -0.084594212 0.043621639 -0.32006019 0.02265592 -235.23224 0 621600 -235.23224 -235.23224 -0.014468805 -0.028111604 -0.046308316 0.031013506 -235.23224 0 621700 -235.23224 -235.23224 0.019866874 0.023478813 -0.0061030438 0.042224852 -235.23224 0 621800 -235.23224 -235.23224 -0.00062071483 -0.0015514557 -0.00065143438 0.00034074556 -235.23224 0 621900 -235.23224 -235.23224 -3.0116313e-06 3.7887676e-05 -5.1448252e-05 4.5256819e-06 -235.23224 0 622000 -235.23224 -235.23224 -2.1563882e-07 -8.058615e-07 5.0895535e-08 1.080495e-07 -235.23224 0 622085 -235.23224 -235.23224 2.9781469e-08 1.5818983e-08 3.5724748e-08 3.7800676e-08 -235.23224 0 Loop time of 0.453016 on 1 procs for 702 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.232214478 -235.232241684 -235.232241684 Force two-norm initial, final = 0.0687604 1.17587e-10 Force max component initial, final = 0.0648253 8.11023e-11 Final line search alpha, max atom move = 1 8.11023e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32882 | 0.32882 | 0.32882 | 0.0 | 72.58 Neigh | 0.0075264 | 0.0075264 | 0.0075264 | 0.0 | 1.66 Comm | 0.024172 | 0.024172 | 0.024172 | 0.0 | 5.34 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.15 Other | | 0.09167 | | | 20.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622085 -235.23338 -235.23338 -42.571435 -28.905002 -14.788334 -84.020968 -235.23338 0 622100 -235.23344 -235.23344 -7.5848621 -15.298554 -15.817994 8.3619607 -235.23344 0 622200 -235.23358 -235.23358 2.6564906 6.194704 6.3186907 -4.543923 -235.23358 0 622300 -235.23364 -235.23364 -3.7155221 0.49718437 0.55509325 -12.198844 -235.23364 0 622400 -235.23365 -235.23365 2.1706937 0.52315903 3.5853314 2.4035906 -235.23365 0 622500 -235.23365 -235.23365 -0.059645255 -0.06514702 -0.10252187 -0.011266878 -235.23365 0 622600 -235.23365 -235.23365 -0.021490555 -0.039561082 -0.009216648 -0.015693934 -235.23365 0 622700 -235.23365 -235.23365 -0.022036058 -0.00026910334 -0.033717914 -0.032121157 -235.23365 0 622800 -235.23365 -235.23365 0.019458096 0.059060956 -0.032140176 0.03145351 -235.23365 0 622900 -235.23365 -235.23365 -0.0072883906 -0.0091860997 -0.0084560966 -0.0042229754 -235.23365 0 623000 -235.23365 -235.23365 -0.003584706 -0.0072709989 -0.010142963 0.0066598443 -235.23365 0 623094 -235.23365 -235.23365 -0.0050997225 -0.0039038722 -0.0037247512 -0.007670544 -235.23365 0 Loop time of 0.763537 on 1 procs for 1009 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.23337734 -235.23365236 -235.23365236 Force two-norm initial, final = 0.196063 2.05613e-05 Force max component initial, final = 0.180259 1.64576e-05 Final line search alpha, max atom move = 1 1.64576e-05 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39786 | 0.39786 | 0.39786 | 0.0 | 52.11 Neigh | 0.23294 | 0.23294 | 0.23294 | 0.0 | 30.51 Comm | 0.050632 | 0.050632 | 0.050632 | 0.0 | 6.63 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.11 Other | | 0.08109 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 455 Dangerous builds = 435 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623094 -235.24216 -235.24216 -127.82264 -117.33319 -27.042126 -239.09261 -235.24216 0 623100 -235.2425 -235.2425 -53.830718 -20.686091 -4.7473142 -136.05875 -235.2425 0 623200 -235.24492 -235.24492 -2.7103566 -0.76979699 -1.2193619 -6.1419108 -235.24492 0 623300 -235.24503 -235.24503 -0.32673041 4.3470873 3.1690744 -8.496353 -235.24503 0 623400 -235.24506 -235.24506 -9.6883264 -9.6746673 -10.559183 -8.8311289 -235.24506 0 623500 -235.24506 -235.24506 -0.37531681 -0.68854924 -0.31309469 -0.12430649 -235.24506 0 623600 -235.24507 -235.24507 -0.040678119 0.089685256 -0.12483421 -0.0868854 -235.24507 0 623700 -235.24507 -235.24507 -0.0078246626 0.0097052914 -0.014244229 -0.01893505 -235.24507 0 623800 -235.24507 -235.24507 -0.00050727653 0.00044238646 -0.0014958093 -0.00046840672 -235.24507 0 623900 -235.24507 -235.24507 5.8256682e-05 6.3579404e-05 0.000253554 -0.00014236335 -235.24507 0 624000 -235.24507 -235.24507 7.8440737e-07 0.00012279056 -2.2218061e-05 -9.8219272e-05 -235.24507 0 624100 -235.24507 -235.24507 -1.6706802e-05 -2.2400464e-05 4.2007076e-06 -3.1920651e-05 -235.24507 0 624171 -235.24507 -235.24507 7.0657257e-07 2.217017e-06 7.9930004e-07 -8.965993e-07 -235.24507 0 Loop time of 0.38918 on 1 procs for 1077 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 = -235.242160865 -235.245065086 -235.245065086 Force two-norm initial, final = 0.583793 5.59264e-09 Force max component initial, final = 0.512906 4.75658e-09 Final line search alpha, max atom move = 1 4.75658e-09 Iterations, force evaluations = 1077 2153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23697 | 0.23697 | 0.23697 | 0.0 | 60.89 Neigh | 0.075001 | 0.075001 | 0.075001 | 0.0 | 19.27 Comm | 0.022145 | 0.022145 | 0.022145 | 0.0 | 5.69 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.05 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.24 Other | | 0.05394 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 378 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624171 -235.26866 -235.26866 -132.29354 -91.788989 -44.088596 -261.00304 -235.26866 0 624200 -235.2697 -235.2697 -49.83456 -42.502531 -43.729607 -63.271541 -235.2697 0 624300 -235.27071 -235.27071 -10.195288 -24.000069 -20.613878 14.028082 -235.27071 0 624400 -235.27099 -235.27099 6.2362971 11.431796 10.114233 -2.8371376 -235.27099 0 624500 -235.2711 -235.2711 -9.9599736 -8.5757142 -8.8547462 -12.44946 -235.2711 0 624600 -235.27116 -235.27116 -3.1986855 -7.269972 -6.2283958 3.9023114 -235.27116 0 624700 -235.27119 -235.27119 2.6224412 4.681444 4.1427088 -0.95682909 -235.27119 0 624800 -235.27121 -235.27121 -5.194563 -4.4109138 -4.5776282 -6.595147 -235.27121 0 624900 -235.27124 -235.27124 -1.9912278 -4.964885 -4.1993821 3.1905839 -235.27124 0 625000 -235.27137 -235.27137 -0.58422962 -0.36767951 -0.42386601 -0.96114334 -235.27137 0 625100 -235.27138 -235.27138 2.0505112 2.0625143 4.2009936 -0.1119742 -235.27138 0 625200 -235.27138 -235.27138 0.48725161 1.1352458 -0.91012827 1.2366373 -235.27138 0 625300 -235.27138 -235.27138 -0.061701494 0.19054399 -0.23009258 -0.1455559 -235.27138 0 625400 -235.27138 -235.27138 -0.030944385 0.0061667209 -0.059728094 -0.039271781 -235.27138 0 625500 -235.27138 -235.27138 -0.001004447 0.0009866772 -0.0034462014 -0.00055381681 -235.27138 0 625600 -235.27138 -235.27138 -2.3105744e-06 -0.00012082788 0.00016437569 -5.047954e-05 -235.27138 0 625678 -235.27138 -235.27138 7.8611415e-09 1.7615276e-07 -8.0477821e-08 -7.2091513e-08 -235.27138 0 Loop time of 0.900964 on 1 procs for 1507 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.268662129 -235.271383018 -235.271383018 Force two-norm initial, final = 0.610819 3.60884e-09 Force max component initial, final = 0.559743 1.49544e-09 Final line search alpha, max atom move = 0.5 7.4772e-10 Iterations, force evaluations = 1507 3014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45031 | 0.45031 | 0.45031 | 0.0 | 49.98 Neigh | 0.29788 | 0.29788 | 0.29788 | 0.0 | 33.06 Comm | 0.065228 | 0.065228 | 0.065228 | 0.0 | 7.24 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.03 Modify | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 0.16 Other | | 0.08587 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1359 Dangerous builds = 1206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625678 -235.30146 -235.30146 -92.928344 -25.287025 -53.593999 -199.90401 -235.30146 0 625700 -235.30185 -235.30185 17.325278 2.2794481 3.9618811 45.734503 -235.30185 0 625800 -235.30254 -235.30254 -6.7496835 -5.8741155 -5.9357255 -8.4392095 -235.30254 0 625900 -235.30257 -235.30257 -2.0640251 -4.8800677 -4.5081417 3.1961341 -235.30257 0 626000 -235.30259 -235.30259 2.285799 3.8693532 3.6437541 -0.65571027 -235.30259 0 626100 -235.30262 -235.30262 -1.4228791 0.023660017 -0.15158944 -4.1407079 -235.30262 0 626200 -235.30263 -235.30263 2.4594315 1.4316919 1.5405492 4.4060533 -235.30263 0 626300 -235.30263 -235.30263 -2.1752605 -2.9118059 -2.8015341 -0.81244137 -235.30263 0 626400 -235.30268 -235.30268 -3.2030362 -5.393743 -4.5791557 0.36379002 -235.30268 0 626500 -235.3027 -235.3027 -0.39968581 -0.39500495 -0.88758518 0.083532685 -235.3027 0 626600 -235.3027 -235.3027 0.1672914 -0.11418043 0.36712215 0.24893247 -235.3027 0 626700 -235.3027 -235.3027 0.030686394 -0.0059639585 0.017638578 0.080384562 -235.3027 0 626800 -235.3027 -235.3027 0.00063299745 -0.00086806172 0.00035176413 0.0024152899 -235.3027 0 626900 -235.3027 -235.3027 -0.0041969873 -0.0066593941 -0.0044171072 -0.0015144607 -235.3027 0 627000 -235.3027 -235.3027 -0.0082267891 -0.0076928931 -0.0088209685 -0.0081665058 -235.3027 0 627014 -235.3027 -235.3027 -0.0047327592 -0.0026665086 -0.0045048123 -0.0070269569 -235.3027 0 Loop time of 0.699568 on 1 procs for 1336 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 = -235.301456811 -235.302701496 -235.302701496 Force two-norm initial, final = 0.453475 1.9142e-05 Force max component initial, final = 0.428594 1.50686e-05 Final line search alpha, max atom move = 1 1.50686e-05 Iterations, force evaluations = 1336 2671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32047 | 0.32047 | 0.32047 | 0.0 | 45.81 Neigh | 0.26134 | 0.26134 | 0.26134 | 0.0 | 37.36 Comm | 0.045367 | 0.045367 | 0.045367 | 0.0 | 6.48 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.03 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.17 Other | | 0.071 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1268 Dangerous builds = 1163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627014 -235.32877 -235.32877 -88.939133 -20.725126 -72.055982 -174.03629 -235.32877 0 627100 -235.32944 -235.32944 -2.909754 -6.1557195 -6.2535535 3.680011 -235.32944 0 627200 -235.32952 -235.32952 0.40178812 0.57818915 0.60683339 0.020341814 -235.32952 0 627300 -235.32955 -235.32955 -2.3934187 -1.9113384 -1.8613506 -3.4075671 -235.32955 0 627400 -235.32956 -235.32956 -0.019503132 0.0094601961 -0.026652526 -0.041317067 -235.32956 0 627500 -235.32956 -235.32956 0.01693876 0.034795056 0.00072992055 0.015291302 -235.32956 0 627600 -235.32956 -235.32956 0.046751256 0.10416936 0.0018558453 0.03422856 -235.32956 0 627700 -235.32956 -235.32956 0.0079862334 0.0085063656 0.0081844354 0.0072678993 -235.32956 0 627800 -235.32956 -235.32956 -0.018693877 -0.01390884 -0.020701168 -0.021471622 -235.32956 0 627893 -235.32956 -235.32956 3.0727401e-05 -4.6892928e-05 0.0002348384 -9.5763271e-05 -235.32956 0 Loop time of 0.333464 on 1 procs for 879 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 = -235.328767747 -235.329559337 -235.329559337 Force two-norm initial, final = 0.410255 1.24172e-06 Force max component initial, final = 0.373068 5.03416e-07 Final line search alpha, max atom move = 1 5.03416e-07 Iterations, force evaluations = 879 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19127 | 0.19127 | 0.19127 | 0.0 | 57.36 Neigh | 0.080168 | 0.080168 | 0.080168 | 0.0 | 24.04 Comm | 0.019429 | 0.019429 | 0.019429 | 0.0 | 5.83 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.03 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.21 Other | | 0.0418 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 406 Dangerous builds = 359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627893 -235.34639 -235.34639 -115.25437 -57.237324 -96.021147 -192.50465 -235.34639 0 627900 -235.34653 -235.34653 6.6124854 24.364198 20.772918 -25.29966 -235.34653 0 628000 -235.34727 -235.34727 -0.58298617 -0.94706313 -0.88335404 0.081458671 -235.34727 0 628100 -235.34728 -235.34728 -1.0547648 -1.2236409 -1.2510046 -0.68964911 -235.34728 0 628200 -235.34729 -235.34729 -0.15069078 -0.097274738 -0.1963561 -0.15844151 -235.34729 0 628300 -235.34729 -235.34729 0.069577894 0.11996986 0.0017682665 0.086995559 -235.34729 0 628400 -235.34729 -235.34729 0.017273246 0.023000244 0.032954755 -0.0041352601 -235.34729 0 628500 -235.34729 -235.34729 0.018836224 0.029638016 0.026070287 0.00080036992 -235.34729 0 628600 -235.34729 -235.34729 0.0036929102 0.016217326 0.00048723424 -0.0056258295 -235.34729 0 628700 -235.34729 -235.34729 -0.0045709705 -0.023882237 -0.025719835 0.03588916 -235.34729 0 628775 -235.34729 -235.34729 0.002526179 -0.0019265419 0.0041760636 0.0053290153 -235.34729 0 Loop time of 0.285179 on 1 procs for 882 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 = -235.3463863 -235.347293129 -235.347293129 Force two-norm initial, final = 0.480293 1.90899e-05 Force max component initial, final = 0.41259 1.14223e-05 Final line search alpha, max atom move = 1 1.14223e-05 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19019 | 0.19019 | 0.19019 | 0.0 | 66.69 Neigh | 0.038254 | 0.038254 | 0.038254 | 0.0 | 13.41 Comm | 0.01522 | 0.01522 | 0.01522 | 0.0 | 5.34 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.05 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.27 Other | | 0.04062 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 188 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628775 -235.3553 -235.3553 -142.52093 -96.045566 -104.54587 -226.97137 -235.3553 0 628800 -235.3563 -235.3563 12.605256 1.9022808 -1.5988522 37.512341 -235.3563 0 628900 -235.35661 -235.35661 -7.4399945 -6.7371545 -6.445783 -9.1370459 -235.35661 0 629000 -235.35664 -235.35664 -2.412493 -4.8525424 -5.6247626 3.2398259 -235.35664 0 629100 -235.35666 -235.35666 2.2005224 3.6154312 4.0506629 -1.0645268 -235.35666 0 629200 -235.35668 -235.35668 -4.5137889 -3.9805864 -3.7701664 -5.7906139 -235.35668 0 629300 -235.3567 -235.3567 -1.8081823 -3.4665271 -4.0002535 2.0422336 -235.3567 0 629400 -235.35671 -235.35671 2.2251517 3.1377303 3.4151964 0.12252835 -235.35671 0 629500 -235.35679 -235.35679 2.0121378 -0.022089158 -0.081772755 6.1402754 -235.35679 0 629600 -235.35683 -235.35683 -0.6149743 -1.0046882 -1.1349769 0.29474223 -235.35683 0 629700 -235.35685 -235.35685 -0.040481284 -0.01470411 -0.049586401 -0.057153341 -235.35685 0 629800 -235.35685 -235.35685 0.092913471 0.13827681 0.09421206 0.046251547 -235.35685 0 629900 -235.35685 -235.35685 -0.0080843332 -0.0075862604 -0.030066896 0.013400157 -235.35685 0 629971 -235.35685 -235.35685 0.0014943758 0.004010741 0.0032157722 -0.0027433858 -235.35685 0 Loop time of 1.32068 on 1 procs for 1196 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.355302036 -235.356846667 -235.356846667 Force two-norm initial, final = 0.57752 1.6106e-05 Force max component initial, final = 0.486351 8.58987e-06 Final line search alpha, max atom move = 1 8.58987e-06 Iterations, force evaluations = 1196 2391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56848 | 0.56848 | 0.56848 | 0.0 | 43.04 Neigh | 0.6081 | 0.6081 | 0.6081 | 0.0 | 46.04 Comm | 0.045491 | 0.045491 | 0.045491 | 0.0 | 3.44 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.08 Other | | 0.09738 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1326 Dangerous builds = 1183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629971 -235.35995 -235.35995 -163.47234 -117.51567 -110.53168 -262.36968 -235.35995 0 630000 -235.36123 -235.36123 -21.93342 -41.838245 -48.818833 24.856819 -235.36123 0 630100 -235.36269 -235.36269 -0.95141222 9.4490989 -6.2878157 -6.0155198 -235.36269 0 630200 -235.36276 -235.36276 -0.36191581 -0.60606697 -0.73547832 0.25579786 -235.36276 0 630300 -235.36277 -235.36277 -0.26059065 -0.38443098 -0.25666411 -0.14067685 -235.36277 0 630400 -235.36277 -235.36277 -0.96755371 -0.95059973 -1.9802831 0.028221754 -235.36277 0 630500 -235.36277 -235.36277 -0.043733001 -0.19009477 -0.17446734 0.2333631 -235.36277 0 630600 -235.36277 -235.36277 0.0030533973 0.0068299624 -0.0065815182 0.0089117477 -235.36277 0 630700 -235.36277 -235.36277 -0.023346185 -0.02433562 -0.023217067 -0.022485869 -235.36277 0 630718 -235.36277 -235.36277 0.00017589178 -0.00032663718 0.00023286689 0.00062144563 -235.36277 0 Loop time of 0.488412 on 1 procs for 747 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.359948009 -235.362770389 -235.362770389 Force two-norm initial, final = 0.665518 3.73307e-06 Force max component initial, final = 0.562022 1.33132e-06 Final line search alpha, max atom move = 1 1.33132e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27836 | 0.27836 | 0.27836 | 0.0 | 56.99 Neigh | 0.11813 | 0.11813 | 0.11813 | 0.0 | 24.19 Comm | 0.016021 | 0.016021 | 0.016021 | 0.0 | 3.28 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.13 Other | | 0.07514 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 258 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630718 -235.3643 -235.3643 -138.85562 -95.976263 -90.526822 -230.06378 -235.3643 0 630800 -235.366 -235.366 -12.658663 -11.605377 -10.891935 -15.478677 -235.366 0 630900 -235.36609 -235.36609 -4.8446619 -8.4877648 -11.026999 4.9807786 -235.36609 0 631000 -235.36615 -235.36615 3.4584665 5.1056572 6.2476215 -0.97787942 -235.36615 0 631100 -235.36619 -235.36619 -7.3318084 -6.7532835 -6.3360561 -8.9060856 -235.36619 0 631200 -235.36623 -235.36623 -2.8807015 -5.068909 -6.6571643 3.0839689 -235.36623 0 631300 -235.36625 -235.36625 2.3249657 3.4645419 4.2857421 -0.77538697 -235.36625 0 631400 -235.36627 -235.36627 -4.8110894 -4.3408761 -3.9928315 -6.0995607 -235.36627 0 631500 -235.36628 -235.36628 -1.8636125 -3.3303862 -4.4157702 2.1553188 -235.36628 0 631600 -235.3663 -235.3663 2.1653503 3.0010887 3.6136072 -0.118645 -235.3663 0 631700 -235.36631 -235.36631 -3.6053653 -3.1927261 -2.883358 -4.7400119 -235.36631 0 631800 -235.36632 -235.36632 -1.4999362 -2.6987272 -3.5950516 1.7939703 -235.36632 0 631900 -235.36633 -235.36633 2.2947605 2.9119494 3.3681223 0.60420985 -235.36633 0 632000 -235.36633 -235.36633 -2.7390599 -2.3244891 -2.0114297 -3.8812608 -235.36633 0 632100 -235.36634 -235.36634 -1.2641076 -2.262625 -3.0147063 1.4850084 -235.36634 0 632200 -235.36635 -235.36635 2.7120474 3.1505165 3.4754034 1.5102224 -235.36635 0 632300 -235.36635 -235.36635 -2.4336943 -1.9303997 -1.548021 -3.8226621 -235.36635 0 632400 -235.36641 -235.36641 -1.4162433 -1.1436626 -0.89475629 -2.210311 -235.36641 0 632500 -235.36646 -235.36646 -2.5383447 -1.1211217 -3.5281801 -2.9657323 -235.36646 0 632600 -235.36646 -235.36646 -0.0048769665 -0.037030448 0.010090406 0.012309142 -235.36646 0 632700 -235.36646 -235.36646 -0.0053658412 -0.011002288 -0.0070253218 0.0019300868 -235.36646 0 632773 -235.36646 -235.36646 0.0041931525 0.008694072 0.00048684179 0.0033985438 -235.36646 0 Loop time of 1.47585 on 1 procs for 2055 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.36429749 -235.366458534 -235.366458534 Force two-norm initial, final = 0.573529 2.5589e-05 Force max component initial, final = 0.492617 1.86062e-05 Final line search alpha, max atom move = 1 1.86062e-05 Iterations, force evaluations = 2055 4110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5766 | 0.5766 | 0.5766 | 0.0 | 39.07 Neigh | 0.68488 | 0.68488 | 0.68488 | 0.0 | 46.41 Comm | 0.091136 | 0.091136 | 0.091136 | 0.0 | 6.18 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.02 Modify | 0.001935 | 0.001935 | 0.001935 | 0.0 | 0.13 Other | | 0.121 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2815 Dangerous builds = 2519 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632773 -235.36033 -235.36033 -55.560215 -37.733768 -53.025412 -75.921467 -235.36033 0 632800 -235.3604 -235.3604 6.4318114 1.5050755 7.9741617 9.816197 -235.3604 0 632900 -235.36044 -235.36044 -0.042319534 0.095792749 0.20287637 -0.42562772 -235.36044 0 633000 -235.36045 -235.36045 -1.4943781 -0.94383475 -1.3993499 -2.1399497 -235.36045 0 633100 -235.36045 -235.36045 -0.32021378 -0.1901537 -0.27776511 -0.49272254 -235.36045 0 633200 -235.36045 -235.36045 -0.0034583991 -0.00630471 -0.0062061623 0.0021356748 -235.36045 0 633300 -235.36045 -235.36045 -0.0019879926 0.006545366 -0.0035467448 -0.0089625989 -235.36045 0 633400 -235.36045 -235.36045 -0.0010091349 -0.004537599 -0.00073963733 0.0022498315 -235.36045 0 633419 -235.36045 -235.36045 0.00039253197 -0.00017544763 -0.0026460403 0.0039990839 -235.36045 0 Loop time of 0.244353 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 = -235.36032722 -235.360447798 -235.360447798 Force two-norm initial, final = 0.214577 1.30759e-05 Force max component initial, final = 0.16251 8.55993e-06 Final line search alpha, max atom move = 1 8.55993e-06 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16279 | 0.16279 | 0.16279 | 0.0 | 66.62 Neigh | 0.030825 | 0.030825 | 0.030825 | 0.0 | 12.62 Comm | 0.013289 | 0.013289 | 0.013289 | 0.0 | 5.44 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.04 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.25 Other | | 0.03673 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 126 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633419 -235.34157 -235.34157 46.888088 12.733361 15.630764 112.30014 -235.34157 0 633500 -235.34225 -235.34225 9.403686 12.352106 15.809526 0.049425635 -235.34225 0 633600 -235.34242 -235.34242 -11.628708 -10.867054 -10.086579 -13.932492 -235.34242 0 633700 -235.34248 -235.34248 -4.2389919 -6.728982 -9.3134916 3.325498 -235.34248 0 633800 -235.34251 -235.34251 2.4695032 3.3858683 4.3567476 -0.33410635 -235.34251 0 633900 -235.34253 -235.34253 -4.296789 -3.9186773 -3.5579017 -5.4137882 -235.34253 0 634000 -235.34254 -235.34254 -1.6266911 -2.7710317 -3.9296472 1.8206056 -235.34254 0 634100 -235.34255 -235.34255 2.423711 2.9360576 3.4710725 0.86400289 -235.34255 0 634200 -235.34259 -235.34259 17.282673 17.81998 18.855679 15.172358 -235.34259 0 634300 -235.34261 -235.34261 -0.3106932 -0.47903984 -0.82679184 0.37375207 -235.34261 0 634400 -235.34262 -235.34262 -0.031379319 -0.068819338 -0.061152462 0.035833845 -235.34262 0 634500 -235.34262 -235.34262 0.011862842 0.0091935643 0.018170939 0.008224022 -235.34262 0 634600 -235.34262 -235.34262 0.01479537 0.0081943122 0.016198023 0.019993773 -235.34262 0 634700 -235.34262 -235.34262 0.0041471153 0.0056798097 0.0030156653 0.0037458708 -235.34262 0 634800 -235.34262 -235.34262 0.003822759 0.0075526341 -0.00056914756 0.0044847903 -235.34262 0 634831 -235.34262 -235.34262 -0.0097896509 -0.0099722608 -0.013148878 -0.0062478136 -235.34262 0 Loop time of 1.00716 on 1 procs for 1412 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.341570046 -235.342617147 -235.342617147 Force two-norm initial, final = 0.252802 3.8547e-05 Force max component initial, final = 0.240351 2.8145e-05 Final line search alpha, max atom move = 1 2.8145e-05 Iterations, force evaluations = 1412 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46521 | 0.46521 | 0.46521 | 0.0 | 46.19 Neigh | 0.37697 | 0.37697 | 0.37697 | 0.0 | 37.43 Comm | 0.062133 | 0.062133 | 0.062133 | 0.0 | 6.17 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.03 Modify | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 0.13 Other | | 0.1013 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1370 Dangerous builds = 1206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634831 -235.31878 -235.31878 199.94931 117.6706 136.97941 345.19791 -235.31878 0 634900 -235.32445 -235.32445 -20.874819 -19.41433 -18.661212 -24.548914 -235.32445 0 635000 -235.3247 -235.3247 -9.3595958 -16.058925 -19.798777 7.7789155 -235.3247 0 635100 -235.32487 -235.32487 6.4099502 9.022304 10.471211 -0.26366433 -235.32487 0 635200 -235.32501 -235.32501 -10.227903 -9.5742496 -9.2584548 -11.851004 -235.32501 0 635300 -235.3251 -235.3251 -5.862174 -10.14909 -12.41376 4.9763285 -235.3251 0 635400 -235.32517 -235.32517 4.2898857 6.119117 7.0894991 -0.33895898 -235.32517 0 635500 -235.32523 -235.32523 -9.0236118 -8.3544947 -8.0421259 -10.674215 -235.32523 0 635600 -235.32557 -235.32557 -3.305067 -1.565443 -0.78874793 -7.56101 -235.32557 0 635700 -235.32559 -235.32559 3.7188052 2.3074779 1.6724289 7.1765089 -235.32559 0 635800 -235.32561 -235.32561 -5.063899 -5.9688831 -6.4126229 -2.810191 -235.32561 0 635900 -235.32567 -235.32567 -4.3320475 -5.9375309 -6.7056759 -0.35293561 -235.32567 0 636000 -235.32587 -235.32587 0.60855399 0.76797944 0.78909649 0.26858604 -235.32587 0 636100 -235.32587 -235.32587 -0.054497053 -0.065701697 -0.039588903 -0.05820056 -235.32587 0 636200 -235.32587 -235.32587 -0.016129581 -0.064175747 0.020513656 -0.0047266507 -235.32587 0 636300 -235.32587 -235.32587 0.022154988 0.013395164 0.011392178 0.041677622 -235.32587 0 636312 -235.32587 -235.32587 0.0067236974 0.019818367 -0.0054983359 0.0058510609 -235.32587 0 Loop time of 0.97327 on 1 procs for 1481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318778732 -235.325870725 -235.325870725 Force two-norm initial, final = 0.846449 4.95973e-05 Force max component initial, final = 0.738927 4.24678e-05 Final line search alpha, max atom move = 1 4.24678e-05 Iterations, force evaluations = 1481 2961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3915 | 0.3915 | 0.3915 | 0.0 | 40.23 Neigh | 0.42251 | 0.42251 | 0.42251 | 0.0 | 43.41 Comm | 0.06576 | 0.06576 | 0.06576 | 0.0 | 6.76 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.03 Modify | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.15 Other | | 0.09178 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1871 Dangerous builds = 1668 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636312 -235.31209 -235.31209 204.87752 120.92178 145.05069 348.66009 -235.31209 0 636400 -235.31584 -235.31584 -14.336339 -13.139628 -12.873087 -16.996303 -235.31584 0 636500 -235.31595 -235.31595 -5.6782458 -10.767836 -12.012409 5.7455067 -235.31595 0 636600 -235.31603 -235.31603 4.2714208 6.5709349 7.1314636 -0.88813618 -235.31603 0 636700 -235.31609 -235.31609 -8.7638986 -8.0066243 -7.8423088 -10.442763 -235.31609 0 636800 -235.31614 -235.31614 -3.6219747 -6.9297805 -7.7180913 3.7819479 -235.31614 0 636900 -235.31618 -235.31618 2.9174233 4.5400327 4.9277 -0.71546285 -235.31618 0 637000 -235.31621 -235.31621 -6.3114571 -5.7467838 -5.6263511 -7.5612366 -235.31621 0 637100 -235.31623 -235.31623 -2.4376432 -4.8213542 -5.3813877 2.8898123 -235.31623 0 637200 -235.31625 -235.31625 2.305153 3.6758076 3.9992633 -0.75961189 -235.31625 0 637300 -235.31627 -235.31627 -4.8516429 -4.3160703 -4.2009594 -6.0378991 -235.31627 0 637400 -235.31628 -235.31628 -1.9699276 -3.8617302 -4.302615 2.2545624 -235.31628 0 637500 -235.3163 -235.3163 2.3008807 3.3735715 3.6257228 -0.096652276 -235.3163 0 637600 -235.31631 -235.31631 -3.9699623 -3.4655842 -3.3569419 -5.0873608 -235.31631 0 637700 -235.31632 -235.31632 -1.7478977 -3.389093 -3.769387 1.9147869 -235.31632 0 637800 -235.31633 -235.31633 2.3628126 3.2229397 3.4250198 0.4404784 -235.31633 0 637900 -235.31634 -235.31634 -3.1809165 -2.6979466 -2.5933488 -4.2514542 -235.31634 0 638000 -235.31635 -235.31635 -1.4233933 -2.8709126 -3.2046823 1.805415 -235.31635 0 638100 -235.31636 -235.31636 2.5768401 3.3001458 3.4705467 0.95982797 -235.31636 0 638200 -235.31637 -235.31637 -2.8058423 -2.2612126 -2.1422653 -4.0140489 -235.31637 0 638300 -235.31638 -235.31638 -1.3368914 -2.6041732 -2.8956256 1.4891246 -235.31638 0 638400 -235.31638 -235.31638 2.8552821 3.4006088 3.5304649 1.6347725 -235.31638 0 638500 -235.31639 -235.31639 -2.6623863 -2.0030403 -1.8581029 -4.1260157 -235.31639 0 638600 -235.3164 -235.3164 -1.3748971 -2.4918782 -2.7484541 1.115641 -235.3164 0 638700 -235.31652 -235.31652 0.58376152 1.1430787 1.2705659 -0.66236004 -235.31652 0 638800 -235.31653 -235.31653 -0.66851596 -0.69353217 -0.84626954 -0.46574617 -235.31653 0 638900 -235.31653 -235.31653 -0.088966928 0.048654419 -0.28075808 -0.034797117 -235.31653 0 639000 -235.31653 -235.31653 0.098602589 0.097403057 0.10294991 0.095454803 -235.31653 0 639100 -235.31653 -235.31653 -0.062510148 -0.055776699 -0.066989122 -0.064764624 -235.31653 0 639191 -235.31653 -235.31653 -1.9734927e-05 0.00013009603 -0.00020925573 1.9954927e-05 -235.31653 0 Loop time of 2.79045 on 1 procs for 2879 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.312089891 -235.316531119 -235.316531119 Force two-norm initial, final = 0.858551 5.72778e-07 Force max component initial, final = 0.746812 4.48382e-07 Final line search alpha, max atom move = 1 4.48382e-07 Iterations, force evaluations = 2879 5758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0495 | 1.0495 | 1.0495 | 0.0 | 37.61 Neigh | 1.2937 | 1.2937 | 1.2937 | 0.0 | 46.36 Comm | 0.18539 | 0.18539 | 0.18539 | 0.0 | 6.64 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.02 Modify | 0.0027063 | 0.0027063 | 0.0027063 | 0.0 | 0.10 Other | | 0.2587 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3958 Dangerous builds = 3542 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639191 -235.30209 -235.30209 177.94275 110.03045 135.50361 288.29419 -235.30209 0 639200 -235.30361 -235.30361 -8.8041993 18.730652 -1.8495587 -43.293692 -235.30361 0 639300 -235.30412 -235.30412 -1.294277 0.59105056 1.0629602 -5.5368418 -235.30412 0 639400 -235.30415 -235.30415 -0.30285905 -0.69236915 -0.76873061 0.5525226 -235.30415 0 639500 -235.30415 -235.30415 0.12292455 0.39124995 -0.15897256 0.13649626 -235.30415 0 639600 -235.30416 -235.30416 0.067103157 0.06096855 0.064662482 0.075678438 -235.30416 0 639700 -235.30416 -235.30416 0.015272556 -0.0086192766 0.029012692 0.025424253 -235.30416 0 639800 -235.30416 -235.30416 0.023913574 0.012584595 0.047680139 0.011475989 -235.30416 0 639900 -235.30416 -235.30416 0.010459327 0.0044719483 0.016604181 0.010301853 -235.30416 0 640000 -235.30416 -235.30416 -0.0064766426 -0.015252578 0.0091774642 -0.013354814 -235.30416 0 640100 -235.30416 -235.30416 -0.0056664218 -0.0044051699 -0.0066353159 -0.0059587795 -235.30416 0 640200 -235.30416 -235.30416 -0.00028476304 -0.00059412203 -0.00033944681 7.9279731e-05 -235.30416 0 640283 -235.30416 -235.30416 -0.0003560662 -0.00037123949 -0.00036783507 -0.00032912403 -235.30416 0 Loop time of 0.479326 on 1 procs for 1092 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.302092454 -235.304155184 -235.304155184 Force two-norm initial, final = 0.727408 1.32653e-06 Force max component initial, final = 0.617786 7.95956e-07 Final line search alpha, max atom move = 1 7.95956e-07 Iterations, force evaluations = 1092 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30957 | 0.30957 | 0.30957 | 0.0 | 64.58 Neigh | 0.067847 | 0.067847 | 0.067847 | 0.0 | 14.15 Comm | 0.019777 | 0.019777 | 0.019777 | 0.0 | 4.13 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.04 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.20 Other | | 0.081 | | | 16.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 203 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640283 -235.28316 -235.28316 173.34087 101.79191 142.58153 275.64918 -235.28316 0 640300 -235.28434 -235.28434 42.752736 14.649473 51.892387 61.716347 -235.28434 0 640400 -235.28455 -235.28455 2.64424 4.4952006 4.4785964 -1.0410771 -235.28455 0 640500 -235.28457 -235.28457 -4.6753732 -4.0823051 -4.0556359 -5.8881786 -235.28457 0 640600 -235.28459 -235.28459 -1.8403216 -3.8030319 -3.771402 2.053469 -235.28459 0 640700 -235.2846 -235.2846 2.4090015 3.3914963 3.3702929 0.46521542 -235.2846 0 640800 -235.28461 -235.28461 -3.0939026 -2.5300298 -2.5169268 -4.2347511 -235.28461 0 640900 -235.28462 -235.28462 -1.4131917 -2.9484141 -2.9237736 1.6326127 -235.28462 0 641000 -235.28462 -235.28462 2.1647793 2.8615169 2.8430301 0.78979079 -235.28462 0 641100 -235.28472 -235.28472 -0.13598526 0.14257248 -0.069140208 -0.48138804 -235.28472 0 641200 -235.28472 -235.28472 0.22911134 0.21594394 0.22182562 0.24956448 -235.28472 0 641300 -235.28472 -235.28472 0.062074062 0.0571845 0.11219292 0.016844771 -235.28472 0 641400 -235.28472 -235.28472 0.0053393718 0.0017383066 0.023615113 -0.0093353045 -235.28472 0 641426 -235.28472 -235.28472 0.017317317 0.008760641 0.020414832 0.022776477 -235.28472 0 Loop time of 1.14587 on 1 procs for 1143 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.283158005 -235.284722497 -235.284722497 Force two-norm initial, final = 0.70434 7.16185e-05 Force max component initial, final = 0.59088 4.88208e-05 Final line search alpha, max atom move = 1 4.88208e-05 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48284 | 0.48284 | 0.48284 | 0.0 | 42.14 Neigh | 0.45982 | 0.45982 | 0.45982 | 0.0 | 40.13 Comm | 0.074146 | 0.074146 | 0.074146 | 0.0 | 6.47 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.016646 | 0.016646 | 0.016646 | 0.0 | 1.45 Other | | 0.1122 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 1305 Dangerous builds = 1165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641426 -235.25587 -235.25587 173.31818 94.304344 141.06564 284.58457 -235.25587 0 641500 -235.25727 -235.25727 -9.6733444 -8.6364766 -8.7111604 -11.672396 -235.25727 0 641600 -235.25732 -235.25732 -3.632319 -7.8077752 -7.1714278 4.0822461 -235.25732 0 641700 -235.25736 -235.25736 2.9041712 4.8604419 4.559184 -0.70711236 -235.25736 0 641800 -235.25739 -235.25739 1.7750033 -0.92045852 -0.53702857 6.782497 -235.25739 0 641900 -235.25741 -235.25741 -4.8483229 -6.0638347 -5.8480977 -2.6330362 -235.25741 0 642000 -235.25742 -235.25742 -1.9203807 -0.22664244 -0.45822056 -5.0762791 -235.25742 0 642100 -235.25743 -235.25743 2.8085235 1.5277343 1.6966 5.2012361 -235.25743 0 642200 -235.25754 -235.25754 1.0479474 -2.1468914 -0.76753552 6.0582692 -235.25754 0 642300 -235.25755 -235.25755 1.064799 1.1984406 1.3925611 0.60339526 -235.25755 0 642400 -235.25756 -235.25756 0.19449086 -0.33175094 0.38796697 0.52725655 -235.25756 0 642500 -235.25756 -235.25756 0.00053889589 -0.0069831199 0.013821158 -0.0052213506 -235.25756 0 642600 -235.25756 -235.25756 0.012720581 0.0075139134 0.014135339 0.016512492 -235.25756 0 642700 -235.25756 -235.25756 0.0011211161 0.0046841974 0.00032735733 -0.0016482064 -235.25756 0 642754 -235.25756 -235.25756 0.00058932371 0.0011809653 0.00049832068 8.8685104e-05 -235.25756 0 Loop time of 0.746629 on 1 procs for 1328 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 = -235.25587003 -235.257558399 -235.257558399 Force two-norm initial, final = 0.715165 4.27883e-06 Force max component initial, final = 0.610211 2.53365e-06 Final line search alpha, max atom move = 1 2.53365e-06 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33818 | 0.33818 | 0.33818 | 0.0 | 45.29 Neigh | 0.28134 | 0.28134 | 0.28134 | 0.0 | 37.68 Comm | 0.048404 | 0.048404 | 0.048404 | 0.0 | 6.48 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.03 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.17 Other | | 0.07721 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1290 Dangerous builds = 1152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642754 -235.22438 -235.22438 185.43021 98.881397 136.89407 320.51517 -235.22438 0 642800 -235.22635 -235.22635 -7.7360151 -1.5578802 -3.0512788 -18.598886 -235.22635 0 642900 -235.22646 -235.22646 6.8378535 2.4747855 3.577009 14.461766 -235.22646 0 643000 -235.22652 -235.22652 -9.3022481 -11.959398 -11.196122 -4.7512241 -235.22652 0 643100 -235.22657 -235.22657 -3.4648698 -0.68627275 -1.385076 -8.3232608 -235.22657 0 643200 -235.22668 -235.22668 2.5288412 3.5406791 3.2598078 0.78603672 -235.22668 0 643300 -235.22669 -235.22669 -2.9692737 -2.285692 -2.4435169 -4.1786122 -235.22669 0 643400 -235.2267 -235.2267 -1.4219028 -3.1159549 -2.6629265 1.5131729 -235.2267 0 643500 -235.22679 -235.22679 7.1413196 0.66011169 10.081824 10.682023 -235.22679 0 643600 -235.22681 -235.22681 0.59395491 1.0120708 -0.22444996 0.99424389 -235.22681 0 643700 -235.22682 -235.22682 -0.074353725 -0.049701846 -0.1482542 -0.025105128 -235.22682 0 643800 -235.22682 -235.22682 -0.12552149 -0.025711347 -0.26089334 -0.089959785 -235.22682 0 643900 -235.22682 -235.22682 -0.03025648 -0.022066156 -0.01998333 -0.048719953 -235.22682 0 644000 -235.22682 -235.22682 0.034679111 0.028314335 0.028258298 0.0474647 -235.22682 0 644043 -235.22682 -235.22682 -0.0024975372 0.0022271553 5.3830331e-06 -0.0097251501 -235.22682 0 Loop time of 0.846226 on 1 procs for 1289 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.224377995 -235.226817897 -235.226817897 Force two-norm initial, final = 0.783413 2.29473e-05 Force max component initial, final = 0.687453 2.08559e-05 Final line search alpha, max atom move = 1 2.08559e-05 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42323 | 0.42323 | 0.42323 | 0.0 | 50.01 Neigh | 0.26141 | 0.26141 | 0.26141 | 0.0 | 30.89 Comm | 0.056147 | 0.056147 | 0.056147 | 0.0 | 6.63 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.14 Other | | 0.1041 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1256 Dangerous builds = 1111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644043 -235.19799 -235.19799 240.43367 162.33834 154.46816 404.49452 -235.19799 0 644100 -235.20226 -235.20226 3.0482872 0.34237265 1.5214612 7.2810279 -235.20226 0 644200 -235.20229 -235.20229 -6.5168266 -8.4101109 -7.8227139 -3.3176551 -235.20229 0 644300 -235.20231 -235.20231 -2.7222603 -0.45558473 -1.1156618 -6.5955342 -235.20231 0 644400 -235.20233 -235.20233 3.4899185 1.6049666 2.1493907 6.715398 -235.20233 0 644500 -235.20235 -235.20235 -4.9470186 -6.294794 -5.8765256 -2.6697363 -235.20235 0 644600 -235.20237 -235.20237 -2.1324276 -0.19704837 -0.76000164 -5.4402328 -235.20237 0 644700 -235.20238 -235.20238 2.9392285 1.3869373 1.8337831 5.596965 -235.20238 0 644800 -235.20239 -235.20239 -4.0037355 -5.1241856 -4.7776604 -2.1093606 -235.20239 0 644900 -235.2024 -235.2024 -1.5512748 0.08647579 -0.38991157 -4.3503886 -235.2024 0 645000 -235.20241 -235.20241 2.8119728 1.5222585 1.8913106 5.0223491 -235.20241 0 645100 -235.20242 -235.20242 -3.0950046 -4.1395683 -3.819566 -1.3258794 -235.20242 0 645200 -235.20243 -235.20243 -1.1412094 0.3941255 -0.053070204 -3.7646836 -235.20243 0 645300 -235.20244 -235.20244 2.4665212 1.2835247 1.6219634 4.4940757 -235.20244 0 645400 -235.20244 -235.20244 -2.3606465 -3.2265832 -2.9623963 -0.89295995 -235.20244 0 645500 -235.20245 -235.20245 -0.55625395 0.87247214 0.45474497 -2.995979 -235.20245 0 645600 -235.20258 -235.20258 0.8160209 0.81256128 0.88835028 0.74715114 -235.20258 0 645700 -235.20259 -235.20259 -7.1386759 -8.2298312 -8.4071815 -4.7790149 -235.20259 0 645800 -235.20259 -235.20259 0.12970982 0.039291337 0.09140938 0.25842874 -235.20259 0 645900 -235.20259 -235.20259 0.019080904 0.093557068 -0.047261558 0.010947202 -235.20259 0 646000 -235.20259 -235.20259 0.0092081064 0.0047162325 0.018276594 0.0046314929 -235.20259 0 646100 -235.20259 -235.20259 -0.012334279 0.013097254 -0.015684732 -0.034415357 -235.20259 0 646200 -235.20259 -235.20259 -0.00046074985 -0.008011534 0.0073995853 -0.00077030081 -235.20259 0 646270 -235.20259 -235.20259 -1.0639618e-05 -0.00015836386 9.8150109e-05 2.8294899e-05 -235.20259 0 Loop time of 1.92634 on 1 procs for 2227 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197986493 -235.202587183 -235.202587183 Force two-norm initial, final = 1.00146 4.08452e-07 Force max component initial, final = 0.867848 3.39902e-07 Final line search alpha, max atom move = 1 3.39902e-07 Iterations, force evaluations = 2227 4453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80914 | 0.80914 | 0.80914 | 0.0 | 42.00 Neigh | 0.80069 | 0.80069 | 0.80069 | 0.0 | 41.57 Comm | 0.10898 | 0.10898 | 0.10898 | 0.0 | 5.66 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.02 Modify | 0.0021849 | 0.0021849 | 0.0021849 | 0.0 | 0.11 Other | | 0.205 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 2497 Dangerous builds = 2226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646270 -235.18906 -235.18906 266.44794 214.45894 154.29407 430.59081 -235.18906 0 646300 -235.19348 -235.19348 -22.568408 -28.759542 -27.870046 -11.075636 -235.19348 0 646400 -235.19371 -235.19371 -7.5401633 -1.6851023 -2.6428951 -18.292492 -235.19371 0 646500 -235.19386 -235.19386 8.1935764 3.34416 4.1196667 17.116902 -235.19386 0 646600 -235.19395 -235.19395 -11.386437 -14.438769 -13.919102 -5.8014403 -235.19395 0 646700 -235.19427 -235.19427 -5.9135216 -6.0785608 -6.0357001 -5.6263038 -235.19427 0 646800 -235.19437 -235.19437 3.0542389 4.2163446 4.0381762 0.90819585 -235.19437 0 646900 -235.19441 -235.19441 0.5945255 0.81789363 0.77290604 0.19277684 -235.19441 0 647000 -235.19442 -235.19442 -0.88958396 -2.7110793 -0.1411687 0.18349614 -235.19442 0 647100 -235.19442 -235.19442 -0.83212947 -2.9624313 -0.19497715 0.66102008 -235.19442 0 647200 -235.19442 -235.19442 -0.00017694813 -0.00061885952 -0.00022426344 0.00031227858 -235.19442 0 647300 -235.19442 -235.19442 -0.00058071425 -0.00039971894 -0.0027773773 0.0014349535 -235.19442 0 647400 -235.19442 -235.19442 -0.00028836043 -0.0015367971 0.0013973046 -0.00072558879 -235.19442 0 647500 -235.19442 -235.19442 -2.8301838e-05 0.00057392185 -0.00043110187 -0.0002277255 -235.19442 0 647528 -235.19442 -235.19442 -1.4548902e-05 7.3056771e-05 -0.00010143879 -1.5264686e-05 -235.19442 0 Loop time of 0.743822 on 1 procs for 1258 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.189058248 -235.194423543 -235.194423543 Force two-norm initial, final = 1.0947 4.10448e-07 Force max component initial, final = 0.924225 2.17906e-07 Final line search alpha, max atom move = 1 2.17906e-07 Iterations, force evaluations = 1258 2515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.341 | 0.341 | 0.341 | 0.0 | 45.84 Neigh | 0.27444 | 0.27444 | 0.27444 | 0.0 | 36.90 Comm | 0.043835 | 0.043835 | 0.043835 | 0.0 | 5.89 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.03 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.16 Other | | 0.08314 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 996 Dangerous builds = 882 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647528 -235.19376 -235.19376 157.53001 124.71667 112.69158 235.18178 -235.19376 0 647600 -235.19463 -235.19463 5.8598485 2.8977073 3.1164336 11.565405 -235.19463 0 647700 -235.19467 -235.19467 -6.9916595 -8.773095 -8.5847396 -3.617144 -235.19467 0 647800 -235.19469 -235.19469 -2.788184 -0.74355841 -0.9002654 -6.7207282 -235.19469 0 647900 -235.19471 -235.19471 3.0900725 1.6601697 1.7676944 5.8423535 -235.19471 0 648000 -235.19472 -235.19472 -3.6239623 -4.6068485 -4.5039943 -1.7610441 -235.19472 0 648100 -235.19473 -235.19473 -1.1250179 0.24626318 0.13731551 -3.7586323 -235.19473 0 648200 -235.19474 -235.19474 2.2659955 1.2108753 1.2896607 4.2974505 -235.19474 0 648300 -235.19479 -235.19479 -0.50538942 -0.60058378 -0.59177684 -0.32380765 -235.19479 0 648400 -235.1948 -235.1948 -0.020142919 0.014180462 -0.034880363 -0.039728857 -235.1948 0 648500 -235.1948 -235.1948 -0.037395735 -0.023926848 -0.018712815 -0.069547542 -235.1948 0 648600 -235.1948 -235.1948 0.0010756849 0.020053783 -0.039158256 0.022331527 -235.1948 0 648700 -235.1948 -235.1948 0.0051115425 0.0048743178 0.0037804915 0.0066798182 -235.1948 0 648800 -235.1948 -235.1948 1.5640871e-05 0.00051031026 -0.00038818581 -7.520184e-05 -235.1948 0 648900 -235.1948 -235.1948 0.00023038738 0.00033046956 0.00015152888 0.0002091637 -235.1948 0 648911 -235.1948 -235.1948 -0.00012880905 -0.00015062295 -0.0001131403 -0.0001226639 -235.1948 0 Loop time of 0.862537 on 1 procs for 1383 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193762046 -235.194804191 -235.194804191 Force two-norm initial, final = 0.624302 4.8339e-07 Force max component initial, final = 0.505013 3.235e-07 Final line search alpha, max atom move = 1 3.235e-07 Iterations, force evaluations = 1383 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41942 | 0.41942 | 0.41942 | 0.0 | 48.63 Neigh | 0.3023 | 0.3023 | 0.3023 | 0.0 | 35.05 Comm | 0.048438 | 0.048438 | 0.048438 | 0.0 | 5.62 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.15 Other | | 0.0909 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1276 Dangerous builds = 1138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648911 -235.19466 -235.19466 102.06334 77.586952 77.66658 150.93649 -235.19466 0 649000 -235.19498 -235.19498 3.9925394 2.3140757 2.4550166 7.2085259 -235.19498 0 649100 -235.19499 -235.19499 -3.8834958 -4.8895504 -4.7731625 -1.9877747 -235.19499 0 649200 -235.195 -235.195 -0.95687591 0.40221125 0.27913852 -3.5519775 -235.195 0 649300 -235.19503 -235.19503 -4.9306203 -4.2033419 -4.2465572 -6.3419619 -235.19503 0 649400 -235.19504 -235.19504 -0.059940075 0.0019572409 -0.072663509 -0.10911396 -235.19504 0 649500 -235.19504 -235.19504 -0.57481929 -0.57143771 -0.6253326 -0.52768756 -235.19504 0 649600 -235.19504 -235.19504 -0.040450179 -0.028877505 -0.024305036 -0.068167998 -235.19504 0 649700 -235.19504 -235.19504 -0.03875699 -0.056550638 -0.065768611 0.0060482778 -235.19504 0 649736 -235.19504 -235.19504 -0.0029374763 -0.0041206965 -0.004040476 -0.00065125643 -235.19504 0 Loop time of 0.467803 on 1 procs for 825 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 = -235.194661533 -235.195040467 -235.195040467 Force two-norm initial, final = 0.402808 1.43105e-05 Force max component initial, final = 0.324181 8.85174e-06 Final line search alpha, max atom move = 1 8.85174e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23296 | 0.23296 | 0.23296 | 0.0 | 49.80 Neigh | 0.15257 | 0.15257 | 0.15257 | 0.0 | 32.61 Comm | 0.028723 | 0.028723 | 0.028723 | 0.0 | 6.14 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.17 Other | | 0.0526 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 649 Dangerous builds = 579 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649736 -235.19482 -235.19482 61.13562 45.55935 45.909278 91.938232 -235.19482 0 649800 -235.19496 -235.19496 -0.89832459 1.5696306 1.5033037 -5.767908 -235.19496 0 649900 -235.19496 -235.19496 0.08484763 0.0049222765 0.044197058 0.20542355 -235.19496 0 650000 -235.19496 -235.19496 0.46618161 0.13725628 0.49547792 0.76581063 -235.19496 0 650100 -235.19496 -235.19496 0.00011920286 -0.00092469807 0.00065509307 0.00062721357 -235.19496 0 650200 -235.19496 -235.19496 -0.0013994588 -0.0015067667 -0.0017585627 -0.00093304694 -235.19496 0 650300 -235.19496 -235.19496 -0.00022180038 -0.00061336373 1.8345495e-06 -5.3871948e-05 -235.19496 0 650400 -235.19496 -235.19496 -0.00071879441 0.00049805625 -0.00064238785 -0.0020120516 -235.19496 0 650428 -235.19496 -235.19496 -0.00017847508 0.00090330273 -0.00045164172 -0.00098708625 -235.19496 0 Loop time of 0.485687 on 1 procs for 692 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194820329 -235.194964142 -235.194964142 Force two-norm initial, final = 0.242748 3.17385e-06 Force max component initial, final = 0.197491 2.12031e-06 Final line search alpha, max atom move = 1 2.12031e-06 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37386 | 0.37386 | 0.37386 | 0.0 | 76.98 Neigh | 0.046218 | 0.046218 | 0.046218 | 0.0 | 9.52 Comm | 0.012248 | 0.012248 | 0.012248 | 0.0 | 2.52 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.12 Other | | 0.05264 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 96 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650428 -235.19491 -235.19491 23.851995 17.850017 17.928442 35.777527 -235.19491 0 650500 -235.19493 -235.19493 0.36003365 0.70969424 0.45717771 -0.086770996 -235.19493 0 650600 -235.19493 -235.19493 -0.095086753 -0.067164905 -0.13424961 -0.083845747 -235.19493 0 650700 -235.19493 -235.19493 -0.030792216 -0.051407291 -0.036507148 -0.0044622092 -235.19493 0 650800 -235.19493 -235.19493 0.053084612 0.041904984 0.050246214 0.067102637 -235.19493 0 650900 -235.19493 -235.19493 -0.0098669157 -0.018383242 0.0040150798 -0.015232585 -235.19493 0 650928 -235.19493 -235.19493 0.001247129 -0.0034825411 0.0067908245 0.00043310355 -235.19493 0 Loop time of 0.277721 on 1 procs for 500 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194905372 -235.194927216 -235.194927216 Force two-norm initial, final = 0.0946388 1.95947e-05 Force max component initial, final = 0.0768592 1.45889e-05 Final line search alpha, max atom move = 1 1.45889e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21897 | 0.21897 | 0.21897 | 0.0 | 78.84 Neigh | 0.028609 | 0.028609 | 0.028609 | 0.0 | 10.30 Comm | 0.0072517 | 0.0072517 | 0.0072517 | 0.0 | 2.61 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.14 Other | | 0.02244 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 38 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650928 -235.19494 -235.19494 -14.520845 -10.911201 -10.918503 -21.732832 -235.19494 0 651000 -235.19495 -235.19495 0.95000842 0.94693326 1.0003104 0.90278159 -235.19495 0 651100 -235.19495 -235.19495 -0.066536547 0.014717082 -0.16058216 -0.05374456 -235.19495 0 651200 -235.19495 -235.19495 -0.026107844 -0.016637963 -0.067917233 0.0062316626 -235.19495 0 651300 -235.19495 -235.19495 -0.0038062797 -0.0041610921 -0.002184242 -0.005073505 -235.19495 0 651400 -235.19495 -235.19495 -0.0019296243 0.001750784 -0.00064367948 -0.0068959776 -235.19495 0 651500 -235.19495 -235.19495 -0.00029250597 -0.0010928705 0.00074990328 -0.00053455063 -235.19495 0 651600 -235.19495 -235.19495 -0.00023796323 -0.00017672428 -0.00023635925 -0.00030080616 -235.19495 0 651643 -235.19495 -235.19495 -9.0467087e-05 -0.00029460845 2.2582674e-05 6.245148e-07 -235.19495 0 Loop time of 0.487957 on 1 procs for 715 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19494201 -235.194950072 -235.194950072 Force two-norm initial, final = 0.0575704 6.85704e-07 Force max component initial, final = 0.0466891 6.329e-07 Final line search alpha, max atom move = 1 6.329e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31485 | 0.31485 | 0.31485 | 0.0 | 64.52 Neigh | 0.020728 | 0.020728 | 0.020728 | 0.0 | 4.25 Comm | 0.027104 | 0.027104 | 0.027104 | 0.0 | 5.55 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.14 Other | | 0.1245 | | | 25.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 36 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651643 -235.19492 -235.19492 -52.271754 -39.513435 -39.321154 -77.980672 -235.19492 0 651700 -235.19502 -235.19502 0.5606755 -0.039323422 0.81981641 0.90153352 -235.19502 0 651800 -235.19503 -235.19503 1.0355998 1.1050614 0.41609149 1.5856465 -235.19503 0 651900 -235.19503 -235.19503 -0.077389518 -0.043116477 -0.18443862 -0.0046134606 -235.19503 0 652000 -235.19503 -235.19503 -0.00012623686 -0.0012858467 -0.00069766971 0.0016048059 -235.19503 0 652022 -235.19503 -235.19503 -0.014381553 0.0014557652 -0.02222797 -0.022372453 -235.19503 0 Loop time of 0.212403 on 1 procs for 379 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194920079 -235.195025569 -235.195025569 Force two-norm initial, final = 0.206997 6.79111e-05 Force max component initial, final = 0.167524 4.80629e-05 Final line search alpha, max atom move = 1 4.80629e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1171 | 0.1171 | 0.1171 | 0.0 | 55.13 Neigh | 0.019119 | 0.019119 | 0.019119 | 0.0 | 9.00 Comm | 0.039978 | 0.039978 | 0.039978 | 0.0 | 18.82 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.04 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.20 Other | | 0.03569 | | | 16.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 84 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652022 -235.19461 -235.19461 -88.066853 -67.385398 -66.966865 -129.8483 -235.19461 0 652100 -235.19489 -235.19489 -0.48341501 -2.5795053 -2.0798467 3.209107 -235.19489 0 652200 -235.1949 -235.1949 -0.11245036 -0.075723901 -0.12536858 -0.1362586 -235.1949 0 652300 -235.1949 -235.1949 0.049586906 0.049095585 0.006051951 0.093613183 -235.1949 0 652400 -235.1949 -235.1949 0.017747306 0.0092645429 0.069394772 -0.025417398 -235.1949 0 652500 -235.1949 -235.1949 0.008341131 0.03596907 -0.01959862 0.0086529429 -235.1949 0 652557 -235.1949 -235.1949 -0.0045688689 -0.007856722 -0.0065936051 0.00074372036 -235.1949 0 Loop time of 0.239113 on 1 procs for 535 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 = -235.19461403 -235.194900723 -235.194900723 Force two-norm initial, final = 0.347196 4.13005e-05 Force max component initial, final = 0.278932 1.68751e-05 Final line search alpha, max atom move = 1 1.68751e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15422 | 0.15422 | 0.15422 | 0.0 | 64.50 Neigh | 0.034202 | 0.034202 | 0.034202 | 0.0 | 14.30 Comm | 0.013189 | 0.013189 | 0.013189 | 0.0 | 5.52 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.23 Other | | 0.03687 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 128 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652557 -235.19375 -235.19375 -130.34838 -102.90305 -99.742673 -188.39941 -235.19375 0 652600 -235.19432 -235.19432 -34.609379 -27.032402 -27.173038 -49.622697 -235.19432 0 652700 -235.19439 -235.19439 -1.1075996 1.5918198 -1.8297445 -3.0848742 -235.19439 0 652800 -235.19439 -235.19439 0.22776936 -0.79427368 -0.45162063 1.9292024 -235.19439 0 652900 -235.19439 -235.19439 0.016161451 0.059864884 -0.022726581 0.011346049 -235.19439 0 653000 -235.19439 -235.19439 0.036683682 0.026653879 0.031611619 0.051785547 -235.19439 0 653100 -235.19439 -235.19439 0.022962876 0.018985739 0.020637201 0.029265687 -235.19439 0 653147 -235.19439 -235.19439 -0.0089243863 -0.013394095 -0.0094339828 -0.0039450813 -235.19439 0 Loop time of 0.342411 on 1 procs for 590 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193749968 -235.19439277 -235.19439277 Force two-norm initial, final = 0.510653 3.78275e-05 Force max component initial, final = 0.40466 2.87635e-05 Final line search alpha, max atom move = 1 2.87635e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23087 | 0.23087 | 0.23087 | 0.0 | 67.43 Neigh | 0.040257 | 0.040257 | 0.040257 | 0.0 | 11.76 Comm | 0.01466 | 0.01466 | 0.01466 | 0.0 | 4.28 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.04 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.18 Other | | 0.05587 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 158 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653147 -235.19551 -235.19551 -216.6597 -181.92876 -133.74959 -334.30074 -235.19551 0 653200 -235.19861 -235.19861 4.1319528 -4.5597584 -2.2607644 19.216381 -235.19861 0 653300 -235.19875 -235.19875 -2.8464359 -6.3380816 -5.3776095 3.1763834 -235.19875 0 653400 -235.19878 -235.19878 2.5564495 4.3986852 3.8865186 -0.61585538 -235.19878 0 653500 -235.1988 -235.1988 -4.3669018 -1.6206756 -2.3550804 -9.1249494 -235.1988 0 653600 -235.19902 -235.19902 -0.077928299 -3.4537343 2.6446265 0.57532286 -235.19902 0 653700 -235.19902 -235.19902 1.481837 2.317626 -0.6681894 2.7960746 -235.19902 0 653800 -235.19902 -235.19902 0.069858564 -0.007730906 0.18363535 0.033671251 -235.19902 0 653900 -235.19902 -235.19902 -0.026160133 -0.03826638 -0.018213147 -0.022000873 -235.19902 0 654000 -235.19902 -235.19902 -0.001309064 0.00044341811 -0.01375266 0.0093820499 -235.19902 0 654100 -235.19902 -235.19902 -0.0020970273 -0.0042717327 -0.0030227526 0.0010034035 -235.19902 0 654200 -235.19902 -235.19902 -0.0013422946 -0.001358864 -0.0012711732 -0.0013968466 -235.19902 0 654245 -235.19902 -235.19902 -1.3214712e-05 1.0739688e-05 -1.5543279e-05 -3.4840545e-05 -235.19902 0 Loop time of 0.742168 on 1 procs for 1098 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.195514731 -235.199021796 -235.199021796 Force two-norm initial, final = 0.872641 2.07532e-07 Force max component initial, final = 0.717905 7.48277e-08 Final line search alpha, max atom move = 0.5 3.74139e-08 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31508 | 0.31508 | 0.31508 | 0.0 | 42.45 Neigh | 0.31259 | 0.31259 | 0.31259 | 0.0 | 42.12 Comm | 0.051689 | 0.051689 | 0.051689 | 0.0 | 6.96 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.14 Other | | 0.0616 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 708 Dangerous builds = 625 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654245 -235.21477 -235.21477 -243.97985 -182.15451 -148.27382 -401.51122 -235.21477 0 654300 -235.21955 -235.21955 -2.7050751 0.12030799 -0.69299541 -7.5425379 -235.21955 0 654400 -235.21958 -235.21958 4.0914565 1.7600852 2.388316 8.1259683 -235.21958 0 654500 -235.2196 -235.2196 -5.9193571 -7.5932102 -7.0864288 -3.0784324 -235.2196 0 654600 -235.21962 -235.21962 -3.4482942 2.8665178 1.1243984 -14.335799 -235.21962 0 654700 -235.21989 -235.21989 1.3497252 1.0706994 1.1406271 1.8378492 -235.21989 0 654800 -235.2199 -235.2199 -0.70879869 -0.26014922 -0.998624 -0.86762287 -235.2199 0 654900 -235.2199 -235.2199 -0.62485735 -0.59381137 -0.33281001 -0.94795066 -235.2199 0 655000 -235.2199 -235.2199 -0.055884324 0.0090464292 0.070590063 -0.24728946 -235.2199 0 655100 -235.2199 -235.2199 0.0023041346 0.0015485336 0.0018091213 0.0035547489 -235.2199 0 655200 -235.2199 -235.2199 0.0060246967 0.0069269413 0.0067891685 0.0043579804 -235.2199 0 655300 -235.2199 -235.2199 0.010710516 0.016007686 0.011749681 0.0043741807 -235.2199 0 655400 -235.2199 -235.2199 0.0023304167 0.0028029293 0.002517689 0.0016706317 -235.2199 0 655439 -235.2199 -235.2199 -0.0035846748 -0.0029849068 -0.0027502123 -0.0050189054 -235.2199 0 Loop time of 0.66968 on 1 procs for 1194 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.214765042 -235.21989826 -235.21989826 Force two-norm initial, final = 1.00742 1.39464e-05 Force max component initial, final = 0.861906 1.07755e-05 Final line search alpha, max atom move = 1 1.07755e-05 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34388 | 0.34388 | 0.34388 | 0.0 | 51.35 Neigh | 0.19884 | 0.19884 | 0.19884 | 0.0 | 29.69 Comm | 0.050795 | 0.050795 | 0.050795 | 0.0 | 7.59 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.19 Other | | 0.07473 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 700 Dangerous builds = 611 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655439 -235.24729 -235.24729 -198.93607 -119.58505 -140.76712 -336.45605 -235.24729 0 655500 -235.24965 -235.24965 10.117578 5.2475742 6.0300607 19.0751 -235.24965 0 655600 -235.24975 -235.24975 -11.466798 -14.572421 -13.944297 -5.8836778 -235.24975 0 655700 -235.24982 -235.24982 -5.1510415 -1.4888312 -2.1020142 -11.862279 -235.24982 0 655800 -235.24988 -235.24988 -39.542551 -54.134708 -51.332462 -13.160484 -235.24988 0 655900 -235.25011 -235.25011 -31.915885 -29.946403 -30.240712 -35.560538 -235.25011 0 656000 -235.25013 -235.25013 -1.3228567 -3.4619277 -3.4563603 2.9497178 -235.25013 0 656100 -235.25015 -235.25015 -0.17822186 0.0075057094 -0.0044068254 -0.53776446 -235.25015 0 656200 -235.25015 -235.25015 0.025428038 0.015619329 -0.0068160043 0.06748079 -235.25015 0 656300 -235.25015 -235.25015 0.038161611 0.043255823 0.043828437 0.027400574 -235.25015 0 656400 -235.25015 -235.25015 0.038257075 0.080423993 0.046279082 -0.011931848 -235.25015 0 656500 -235.25015 -235.25015 -0.059612665 0.092199282 -0.17861744 -0.09241984 -235.25015 0 656600 -235.25015 -235.25015 -0.011472526 -0.0059198601 -0.069538318 0.0410406 -235.25015 0 656661 -235.25015 -235.25015 0.0086374771 0.01251057 0.0087187068 0.0046831548 -235.25015 0 Loop time of 0.700903 on 1 procs for 1222 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.247292079 -235.250146838 -235.250146838 Force two-norm initial, final = 0.830286 3.8751e-05 Force max component initial, final = 0.721936 2.683e-05 Final line search alpha, max atom move = 1 2.683e-05 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32727 | 0.32727 | 0.32727 | 0.0 | 46.69 Neigh | 0.21395 | 0.21395 | 0.21395 | 0.0 | 30.53 Comm | 0.047633 | 0.047633 | 0.047633 | 0.0 | 6.80 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.17 Other | | 0.1107 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 888 Dangerous builds = 780 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656661 -235.27706 -235.27706 -175.96956 -101.64902 -143.13527 -283.12437 -235.27706 0 656700 -235.2784 -235.2784 12.459065 9.8973712 9.970218 17.509604 -235.2784 0 656800 -235.27868 -235.27868 -1.7778467 -3.6977617 -3.6032636 1.9674851 -235.27868 0 656900 -235.27869 -235.27869 2.5412674 3.4061866 3.3557875 0.861828 -235.27869 0 657000 -235.2787 -235.2787 -2.789527 -2.1403297 -2.1504081 -4.0778433 -235.2787 0 657100 -235.27879 -235.27879 -1.1612398 2.9712987 2.8321388 -9.2871569 -235.27879 0 657200 -235.2788 -235.2788 -0.91048106 0.13963597 -3.1994913 0.32841214 -235.2788 0 657300 -235.27881 -235.27881 0.78804931 0.80012491 1.183022 0.38100099 -235.27881 0 657400 -235.27881 -235.27881 0.021936474 0.023619276 0.041161791 0.0010283544 -235.27881 0 657500 -235.27881 -235.27881 0.0093608128 -0.010731228 0.028001887 0.010811779 -235.27881 0 657600 -235.27881 -235.27881 0.002394242 0.0025893156 -0.00031182133 0.0049052316 -235.27881 0 657700 -235.27881 -235.27881 0.0044144367 0.0048318634 0.002680038 0.0057314088 -235.27881 0 657800 -235.27881 -235.27881 0.00012452843 -0.00012396603 0.00045968665 3.786466e-05 -235.27881 0 657882 -235.27881 -235.27881 -0.00031820819 -0.00036599301 -0.00032071308 -0.00026791848 -235.27881 0 Loop time of 0.677018 on 1 procs for 1221 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.277056387 -235.278806451 -235.278806451 Force two-norm initial, final = 0.719013 1.19328e-06 Force max component initial, final = 0.6073 7.8462e-07 Final line search alpha, max atom move = 1 7.8462e-07 Iterations, force evaluations = 1221 2441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37206 | 0.37206 | 0.37206 | 0.0 | 54.96 Neigh | 0.15949 | 0.15949 | 0.15949 | 0.0 | 23.56 Comm | 0.046805 | 0.046805 | 0.046805 | 0.0 | 6.91 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.18 Other | | 0.09729 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 714 Dangerous builds = 627 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657882 -235.29883 -235.29883 -163.71083 -97.126958 -141.43028 -252.57525 -235.29883 0 657900 -235.29973 -235.29973 -60.05733 -6.3601429 -116.3936 -57.418245 -235.29973 0 658000 -235.30014 -235.30014 0.18605149 -4.5095703 -4.9284144 9.9961391 -235.30014 0 658100 -235.3002 -235.3002 -1.1704192 -1.3712886 -1.0193354 -1.1206338 -235.3002 0 658200 -235.3002 -235.3002 0.58103765 0.0010317436 1.2424949 0.49958627 -235.3002 0 658300 -235.3002 -235.3002 -0.022225707 -0.052330333 0.011924854 -0.026271643 -235.3002 0 658400 -235.3002 -235.3002 -0.050081803 -0.077729344 -0.016401091 -0.056114976 -235.3002 0 658500 -235.3002 -235.3002 -0.0072767017 0.0056264876 -0.019168369 -0.0082882239 -235.3002 0 658600 -235.3002 -235.3002 0.0031339916 -0.001081629 0.0051036161 0.0053799877 -235.3002 0 658619 -235.3002 -235.3002 -0.00081899578 -0.0016572284 -0.00067752556 -0.00012223339 -235.3002 0 Loop time of 0.574736 on 1 procs for 737 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.29882957 -235.300198666 -235.300198666 Force two-norm initial, final = 0.657933 7.02783e-06 Force max component initial, final = 0.541614 3.55179e-06 Final line search alpha, max atom move = 1 3.55179e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33709 | 0.33709 | 0.33709 | 0.0 | 58.65 Neigh | 0.12462 | 0.12462 | 0.12462 | 0.0 | 21.68 Comm | 0.015706 | 0.015706 | 0.015706 | 0.0 | 2.73 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.11 Other | | 0.09652 | | | 16.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 224 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658619 -235.31251 -235.31251 -156.24411 -96.241633 -130.98839 -241.50232 -235.31251 0 658700 -235.31389 -235.31389 -14.709217 -21.228724 -22.529794 -0.36913313 -235.31389 0 658800 -235.31401 -235.31401 -2.629904 -2.035459 -2.495771 -3.358482 -235.31401 0 658900 -235.31403 -235.31403 -1.3129702 -1.3284368 0.026838286 -2.637312 -235.31403 0 659000 -235.31403 -235.31403 0.014068653 -0.0098291093 -0.0015157835 0.053550852 -235.31403 0 659100 -235.31403 -235.31403 0.035023092 0.10135807 -0.064239636 0.067950844 -235.31403 0 659200 -235.31403 -235.31403 0.038573405 -0.030154158 0.083492616 0.062381757 -235.31403 0 659300 -235.31403 -235.31403 0.035918423 0.021219937 -0.013561177 0.10009651 -235.31403 0 659400 -235.31403 -235.31403 0.039651007 0.0080786847 0.056029993 0.054844344 -235.31403 0 659500 -235.31403 -235.31403 0.0040247259 0.0017057307 0.0094897839 0.00087866295 -235.31403 0 659600 -235.31403 -235.31403 0.0058860797 0.0039617097 0.0024064773 0.011290052 -235.31403 0 659700 -235.31403 -235.31403 -0.00036140296 0.00014608603 0.005350062 -0.0065803569 -235.31403 0 659800 -235.31403 -235.31403 0.012096013 0.0086267107 0.012352586 0.015308743 -235.31403 0 659900 -235.31403 -235.31403 -0.0052254521 -0.0059424765 -0.0051165273 -0.0046173524 -235.31403 0 660000 -235.31403 -235.31403 0.001207623 0.0037174361 -0.0012579293 0.0011633623 -235.31403 0 660088 -235.31403 -235.31403 -1.00813e-06 -1.4522799e-05 1.7332918e-05 -5.8345084e-06 -235.31403 0 Loop time of 0.620411 on 1 procs for 1469 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.312507555 -235.314028773 -235.314028773 Force two-norm initial, final = 0.627227 1.16766e-07 Force max component initial, final = 0.51772 3.71509e-08 Final line search alpha, max atom move = 0.5 1.85754e-08 Iterations, force evaluations = 1469 2937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42783 | 0.42783 | 0.42783 | 0.0 | 68.96 Neigh | 0.048574 | 0.048574 | 0.048574 | 0.0 | 7.83 Comm | 0.027764 | 0.027764 | 0.027764 | 0.0 | 4.48 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.04 Modify | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 0.22 Other | | 0.1147 | | | 18.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 224 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660088 -235.3212 -235.3212 -144.5669 -85.600714 -110.96187 -237.1381 -235.3212 0 660100 -235.32275 -235.32275 1.8264508 4.871443 -0.17236604 0.78027554 -235.32275 0 660200 -235.32314 -235.32314 -6.6500795 -5.9852856 -5.8068725 -8.1580805 -235.32314 0 660300 -235.32317 -235.32317 -2.3811171 -4.6835314 -5.4621092 3.0022893 -235.32317 0 660400 -235.32319 -235.32319 2.2271773 3.6082455 4.0779143 -1.0046279 -235.32319 0 660500 -235.32321 -235.32321 -4.8907246 -4.3233585 -4.158471 -6.1903444 -235.32321 0 660600 -235.32322 -235.32322 -1.916721 -3.6896911 -4.2977913 2.2373192 -235.32322 0 660700 -235.32324 -235.32324 2.2561504 3.2953994 3.6567499 -0.18369809 -235.32324 0 660800 -235.32325 -235.32325 -3.9337706 -3.4247339 -3.2717612 -5.1048168 -235.32325 0 660900 -235.32326 -235.32326 -1.6983584 -3.2149228 -3.739747 1.8595946 -235.32326 0 661000 -235.32327 -235.32327 2.3443238 3.1517849 3.4377709 0.44341564 -235.32327 0 661100 -235.32328 -235.32328 -3.0639075 -2.587438 -2.4396293 -4.1646552 -235.32328 0 661200 -235.32329 -235.32329 -1.3471524 -2.6714451 -3.1321574 1.7621455 -235.32329 0 661300 -235.3233 -235.3233 2.5582631 3.2001373 3.4321162 1.0425358 -235.3233 0 661400 -235.3233 -235.3233 -2.6646411 -2.1391367 -1.9712813 -3.8835053 -235.3233 0 661500 -235.32331 -235.32331 -1.2843069 -2.4298429 -2.8311698 1.4080921 -235.32331 0 661600 -235.32332 -235.32332 2.8576847 3.3180661 3.4899743 1.7650139 -235.32332 0 661700 -235.32332 -235.32332 -2.5034065 -1.8832022 -1.6806485 -3.946369 -235.32332 0 661800 -235.32341 -235.32341 -2.5823003 -2.7081739 -2.7571796 -2.2815475 -235.32341 0 661900 -235.32344 -235.32344 -0.099260949 -0.36741176 -0.47644668 0.5460756 -235.32344 0 662000 -235.32344 -235.32344 0.067511551 0.038926859 0.066210588 0.097397206 -235.32344 0 662100 -235.32344 -235.32344 -0.0014467175 0.061124989 -0.040318883 -0.025146258 -235.32344 0 662200 -235.32344 -235.32344 0.01313393 0.0030667 -0.018967399 0.055302489 -235.32344 0 662300 -235.32344 -235.32344 -0.0076598629 0.000796817 -0.017529511 -0.0062468944 -235.32344 0 662400 -235.32344 -235.32344 -0.0012099015 -0.0023829997 0.0026212844 -0.0038679892 -235.32344 0 662420 -235.32344 -235.32344 -0.0048374103 -0.0049842404 -0.0030376151 -0.0064903753 -235.32344 0 Loop time of 2.54571 on 1 procs for 2332 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.321200641 -235.323443592 -235.323443592 Force two-norm initial, final = 0.594353 1.87794e-05 Force max component initial, final = 0.508206 1.39119e-05 Final line search alpha, max atom move = 1 1.39119e-05 Iterations, force evaluations = 2332 4664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.08 | 1.08 | 1.08 | 0.0 | 42.43 Neigh | 1.0432 | 1.0432 | 1.0432 | 0.0 | 40.98 Comm | 0.17611 | 0.17611 | 0.17611 | 0.0 | 6.92 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.02 Modify | 0.0021498 | 0.0021498 | 0.0021498 | 0.0 | 0.08 Other | | 0.2438 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2882 Dangerous builds = 2572 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662420 -235.33118 -235.33118 -162.00054 -82.815615 -122.0218 -281.16421 -235.33118 0 662500 -235.33354 -235.33354 20.513107 31.87297 38.345127 -8.6787756 -235.33354 0 662600 -235.33486 -235.33486 -38.178734 -34.434504 -32.724772 -47.376926 -235.33486 0 662700 -235.33561 -235.33561 -13.245736 -23.399665 -30.229715 13.892172 -235.33561 0 662800 -235.3361 -235.3361 12.259507 16.33294 19.221081 1.2245002 -235.3361 0 662900 -235.3364 -235.3364 -18.966091 -17.307017 -16.367161 -23.224095 -235.3364 0 663000 -235.33659 -235.33659 -7.7452339 -13.210781 -17.315779 7.2908584 -235.33659 0 663100 -235.33674 -235.33674 5.6520683 8.1473359 10.050867 -1.2419978 -235.33674 0 663200 -235.33686 -235.33686 -11.960352 -10.999573 -10.401154 -14.48033 -235.33686 0 663300 -235.33694 -235.33694 -5.4139284 -9.0625404 -11.942013 4.7627678 -235.33694 0 663400 -235.33701 -235.33701 3.990248 5.6664324 7.0043584 -0.70004677 -235.33701 0 663500 -235.33708 -235.33708 4.5329144 2.349651 0.65330205 10.59579 -235.33708 0 663600 -235.33713 -235.33713 -8.5930508 -10.049121 -11.294588 -4.435444 -235.33713 0 663700 -235.33716 -235.33716 -3.4781703 -1.8189419 -0.52805469 -8.0875145 -235.33716 0 663800 -235.3372 -235.3372 4.0071516 2.2458258 0.86303035 8.9125987 -235.3372 0 663900 -235.33723 -235.33723 -7.0355168 -8.210995 -9.2296185 -3.6659369 -235.33723 0 664000 -235.33725 -235.33725 -3.0250363 -1.5809778 -0.44043721 -7.0536938 -235.33725 0 664100 -235.33728 -235.33728 3.6893239 2.3458896 1.2834642 7.438618 -235.33728 0 664200 -235.3373 -235.3373 -5.8327307 -6.7604803 -7.5742267 -3.1634853 -235.3373 0 664300 -235.33732 -235.33732 -2.7332085 -1.4060266 -0.34620894 -6.44739 -235.33732 0 664400 -235.33734 -235.33734 3.3794823 2.3045734 1.4506264 6.3832471 -235.33734 0 664500 -235.33735 -235.33735 -5.024417 -5.7914899 -6.4703466 -2.8114146 -235.33735 0 664600 -235.33737 -235.33737 -2.4153364 -1.1982742 -0.21806124 -5.8296738 -235.33737 0 664700 -235.33738 -235.33738 3.0423405 2.0882535 1.325697 5.713071 -235.33738 0 664800 -235.3374 -235.3374 -4.4708791 -5.1487437 -5.7515657 -2.5123279 -235.3374 0 664900 -235.33741 -235.33741 -1.9982116 -0.91130358 -0.029621269 -5.0537098 -235.33741 0 665000 -235.33742 -235.33742 2.7622125 1.874096 1.1601637 5.2523778 -235.33742 0 665100 -235.33743 -235.33743 -4.0054542 -4.6207319 -5.1693526 -2.2262782 -235.33743 0 665200 -235.33744 -235.33744 -1.686592 -0.69549666 0.1133542 -4.4776337 -235.33744 0 665300 -235.33745 -235.33745 2.714024 1.9133137 1.2688902 4.959868 -235.33745 0 665400 -235.33746 -235.33746 -3.4860643 -4.0780927 -4.604248 -1.7758523 -235.33746 0 665500 -235.33747 -235.33747 -1.4448022 -0.52063626 0.23767833 -4.0514487 -235.33747 0 665600 -235.33748 -235.33748 2.7057613 1.9903162 1.4148496 4.712118 -235.33748 0 665700 -235.33749 -235.33749 -3.0690409 -3.6337122 -4.134596 -1.4388144 -235.33749 0 665800 -235.3375 -235.3375 -1.2373378 -0.35624258 0.37043704 -3.7262079 -235.3375 0 665900 -235.3375 -235.3375 2.5772124 1.9022281 1.3577774 4.4716317 -235.3375 0 666000 -235.33751 -235.33751 -2.71916 -3.2278761 -3.679905 -1.2496987 -235.33751 0 666100 -235.33752 -235.33752 -1.0195687 -0.17368106 0.52761232 -3.4126374 -235.33752 0 666200 -235.33752 -235.33752 2.522059 1.8637174 1.3312401 4.3712196 -235.33752 0 666300 -235.33753 -235.33753 -2.3652245 -2.845416 -3.2712948 -0.97896269 -235.33753 0 666400 -235.33754 -235.33754 -0.55373158 0.24168668 0.90666671 -2.8095481 -235.33754 0 666500 -235.33771 -235.33771 -3.6926541 -3.0537884 -4.2466623 -3.7775115 -235.33771 0 666600 -235.33772 -235.33772 2.2903932 1.4615347 3.4315412 1.9781037 -235.33772 0 666700 -235.33772 -235.33772 0.24742199 0.46540424 0.14549251 0.13136922 -235.33772 0 666800 -235.33772 -235.33772 0.020513487 0.019775449 0.030643853 0.011121159 -235.33772 0 666900 -235.33772 -235.33772 0.015916114 -0.002361876 0.0099882193 0.040121997 -235.33772 0 667000 -235.33772 -235.33772 -0.0034679755 -0.0076906959 0.010994487 -0.013707718 -235.33772 0 667100 -235.33772 -235.33772 7.7413429e-07 -0.00017786577 -0.00016196609 0.00034215427 -235.33772 0 667101 -235.33772 -235.33772 7.7413429e-07 -0.00017786577 -0.00016196609 0.00034215427 -235.33772 0 Loop time of 3.6834 on 1 procs for 4681 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.331182056 -235.337718524 -235.337718524 Force two-norm initial, final = 0.688137 2.54877e-06 Force max component initial, final = 0.602326 7.33145e-07 Final line search alpha, max atom move = 0.5 3.66572e-07 Iterations, force evaluations = 4681 9361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3775 | 1.3775 | 1.3775 | 0.0 | 37.40 Neigh | 1.7564 | 1.7564 | 1.7564 | 0.0 | 47.69 Comm | 0.23125 | 0.23125 | 0.23125 | 0.0 | 6.28 Output | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.02 Modify | 0.020336 | 0.020336 | 0.020336 | 0.0 | 0.55 Other | | 0.2971 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 6736 Dangerous builds = 6046 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667101 -235.35485 -235.35485 -86.472102 -40.905744 -46.830121 -171.68044 -235.35485 0 667200 -235.3565 -235.3565 12.26241 7.5963478 3.0593792 26.131504 -235.3565 0 667300 -235.35668 -235.35668 -14.094567 -16.303851 -18.692038 -7.2878126 -235.35668 0 667400 -235.35676 -235.35676 -4.4478474 -2.4926504 -0.50976426 -10.341127 -235.35676 0 667500 -235.35681 -235.35681 4.4935504 2.7764665 0.96007412 9.7441105 -235.35681 0 667600 -235.35684 -235.35684 -6.6369097 -7.6582119 -8.8066483 -3.4458688 -235.35684 0 667700 -235.35686 -235.35686 -2.6314463 -1.4614196 -0.21685154 -6.2160678 -235.35686 0 667800 -235.35688 -235.35688 3.2241866 2.3507074 1.4119509 5.9099014 -235.35688 0 667900 -235.35689 -235.35689 -4.2100912 -4.803295 -5.4835597 -2.3434189 -235.35689 0 668000 -235.3569 -235.3569 -1.6149022 -0.73977156 0.21035044 -4.3152855 -235.3569 0 668100 -235.35691 -235.35691 2.7421992 2.0990845 1.4029633 4.7245499 -235.35691 0 668200 -235.35692 -235.35692 -2.7668903 -3.2482817 -3.8007094 -1.25168 -235.35692 0 668300 -235.35692 -235.35692 -0.91864484 -0.14529401 0.70588883 -3.3165293 -235.35692 0 668400 -235.35693 -235.35693 3.7582501 3.1074913 2.4043155 5.7629434 -235.35693 0 668500 -235.35701 -235.35701 1.7662953 1.8552986 1.9654804 1.478107 -235.35701 0 668600 -235.35702 -235.35702 -0.49145479 -0.72587142 -0.098322818 -0.65017012 -235.35702 0 668700 -235.35702 -235.35702 0.050000325 0.040342369 0.09367924 0.015979366 -235.35702 0 668800 -235.35702 -235.35702 0.041262616 0.010740948 0.034905833 0.078141066 -235.35702 0 668900 -235.35702 -235.35702 -0.012060663 -0.011449461 -0.014827832 -0.0099046969 -235.35702 0 669000 -235.35702 -235.35702 0.00095655162 0.0011295025 -0.0011126924 0.0028528447 -235.35702 0 669034 -235.35702 -235.35702 -0.0014886137 -0.0021901005 -0.0015220072 -0.00075373335 -235.35702 0 Loop time of 2.00492 on 1 procs for 1933 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.354850803 -235.357018691 -235.357018691 Force two-norm initial, final = 0.400503 6.00782e-06 Force max component initial, final = 0.367538 4.6861e-06 Final line search alpha, max atom move = 1 4.6861e-06 Iterations, force evaluations = 1933 3865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77631 | 0.77631 | 0.77631 | 0.0 | 38.72 Neigh | 0.84444 | 0.84444 | 0.84444 | 0.0 | 42.12 Comm | 0.15691 | 0.15691 | 0.15691 | 0.0 | 7.83 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.02 Modify | 0.0018573 | 0.0018573 | 0.0018573 | 0.0 | 0.09 Other | | 0.2251 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2304 Dangerous builds = 2054 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669034 -235.36615 -235.36615 32.211055 23.448438 40.579779 32.604946 -235.36615 0 669100 -235.36619 -235.36619 0.29559318 -0.044877893 -0.51252394 1.4441814 -235.36619 0 669200 -235.36619 -235.36619 0.08473745 -0.025363427 0.21115428 0.068421497 -235.36619 0 669300 -235.36619 -235.36619 0.0029451486 0.030075003 -0.013874769 -0.0073647885 -235.36619 0 669400 -235.36619 -235.36619 0.040115473 0.020177759 0.069544436 0.030624225 -235.36619 0 669415 -235.36619 -235.36619 -0.0024560046 -0.001188361 -0.0041453302 -0.0020343225 -235.36619 0 Loop time of 0.29176 on 1 procs for 381 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.366152715 -235.366187089 -235.366187089 Force two-norm initial, final = 0.122675 1.21792e-05 Force max component initial, final = 0.0868518 8.87188e-06 Final line search alpha, max atom move = 1 8.87188e-06 Iterations, force evaluations = 381 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23856 | 0.23856 | 0.23856 | 0.0 | 81.76 Neigh | 0.019684 | 0.019684 | 0.019684 | 0.0 | 6.75 Comm | 0.0071855 | 0.0071855 | 0.0071855 | 0.0 | 2.46 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.13 Other | | 0.0259 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669415 -235.36249 -235.36249 126.32892 79.566626 89.635255 209.78488 -235.36249 0 669500 -235.36372 -235.36372 4.4464379 6.3949258 7.5474997 -0.60311171 -235.36372 0 669600 -235.36379 -235.36379 -8.5465141 -7.9317969 -7.544414 -10.163331 -235.36379 0 669700 -235.36383 -235.36383 -3.7107284 -6.4044861 -7.9581752 3.2304762 -235.36383 0 669800 -235.36387 -235.36387 -2.8715151 -2.3265415 -2.0110765 -4.2769272 -235.36387 0 669900 -235.36403 -235.36403 2.3019818 2.6337 2.5561903 1.7160551 -235.36403 0 670000 -235.36404 -235.36404 -0.17672831 -0.32133444 -0.052048321 -0.15680217 -235.36404 0 670100 -235.36404 -235.36404 -0.047325431 -0.18522627 -0.15000494 0.19325491 -235.36404 0 670200 -235.36404 -235.36404 -0.0069653233 -0.022940555 -0.0017359525 0.0037805375 -235.36404 0 670246 -235.36404 -235.36404 -0.0034497031 0.0026050667 -0.0056483522 -0.0073058237 -235.36404 0 Loop time of 0.883305 on 1 procs for 831 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.362488448 -235.364040101 -235.364040101 Force two-norm initial, final = 0.522453 2.44428e-05 Force max component initial, final = 0.449025 1.5636e-05 Final line search alpha, max atom move = 1 1.5636e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40798 | 0.40798 | 0.40798 | 0.0 | 46.19 Neigh | 0.26825 | 0.26825 | 0.26825 | 0.0 | 30.37 Comm | 0.088215 | 0.088215 | 0.088215 | 0.0 | 9.99 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.09 Other | | 0.1179 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 752 Dangerous builds = 656 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670246 -235.35482 -235.35482 183.68737 118.09553 118.77691 314.18966 -235.35482 0 670300 -235.35789 -235.35789 -6.0818012 -3.3036913 -2.1018783 -12.839834 -235.35789 0 670400 -235.35797 -235.35797 5.9311994 2.9619702 1.7062403 13.125388 -235.35797 0 670500 -235.35803 -235.35803 -9.3730223 -11.284463 -12.001638 -4.8329661 -235.35803 0 670600 -235.35808 -235.35808 -4.4512544 -0.24212938 1.5084483 -14.620082 -235.35808 0 670700 -235.35811 -235.35811 3.9824614 2.0656385 1.2738041 8.6079415 -235.35811 0 670800 -235.35814 -235.35814 -6.2971369 -7.5484479 -8.0043466 -3.3386161 -235.35814 0 670900 -235.35816 -235.35816 -2.82339 -1.2214007 -0.55905623 -6.6897132 -235.35816 0 671000 -235.35833 -235.35833 -1.7789131 -2.4526568 -2.7752842 -0.10879826 -235.35833 0 671100 -235.35841 -235.35841 -0.15715546 0.2338285 -0.60992862 -0.095366256 -235.35841 0 671200 -235.35841 -235.35841 0.44901606 -0.18366757 1.0323096 0.49840619 -235.35841 0 671300 -235.35841 -235.35841 -0.12540115 -0.025904412 -0.54604017 0.19574113 -235.35841 0 671400 -235.35841 -235.35841 -0.21146675 -0.1154848 -0.18793758 -0.33097786 -235.35841 0 671500 -235.35841 -235.35841 -0.016532661 -0.030639257 -0.026924894 0.0079661668 -235.35841 0 671600 -235.35841 -235.35841 -0.0015918741 -0.00014623681 -0.0029900619 -0.0016393236 -235.35841 0 671700 -235.35841 -235.35841 -0.00085474658 0.00059523015 0.0027657508 -0.0059252207 -235.35841 0 671800 -235.35841 -235.35841 -0.00012412609 -0.0007211265 0.00029769504 5.1053185e-05 -235.35841 0 671881 -235.35841 -235.35841 0.00055410797 0.00097209566 0.0011122925 -0.00042206424 -235.35841 0 Loop time of 0.893356 on 1 procs for 1635 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.354819966 -235.358410911 -235.358410911 Force two-norm initial, final = 0.771625 3.4396e-06 Force max component initial, final = 0.672685 2.38225e-06 Final line search alpha, max atom move = 1 2.38225e-06 Iterations, force evaluations = 1635 3269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4867 | 0.4867 | 0.4867 | 0.0 | 54.48 Neigh | 0.26901 | 0.26901 | 0.26901 | 0.0 | 30.11 Comm | 0.048896 | 0.048896 | 0.048896 | 0.0 | 5.47 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.03 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.16 Other | | 0.08705 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1316 Dangerous builds = 1174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671881 -235.34791 -235.34791 170.89367 107.4764 120.96861 284.236 -235.34791 0 671900 -235.34993 -235.34993 -25.729302 -30.392336 -25.356736 -21.438834 -235.34993 0 672000 -235.35007 -235.35007 -3.2402588 -1.4049571 -0.88850406 -7.4273153 -235.35007 0 672100 -235.35008 -235.35008 2.7064847 1.6604762 1.3530179 5.1059599 -235.35008 0 672200 -235.35009 -235.35009 -2.9044809 -3.6085682 -3.7747855 -1.3300891 -235.35009 0 672300 -235.35017 -235.35017 -3.5238837 -3.3210171 -8.7501494 1.4995154 -235.35017 0 672400 -235.35021 -235.35021 6.0305152 8.4838311 5.0355359 4.5721787 -235.35021 0 672500 -235.35022 -235.35022 0.12620688 -0.062818086 0.20258795 0.23885077 -235.35022 0 672600 -235.35022 -235.35022 0.015021062 0.01485838 0.03040816 -0.00020335357 -235.35022 0 672700 -235.35022 -235.35022 0.13475944 0.099627597 0.032893568 0.27175715 -235.35022 0 672800 -235.35022 -235.35022 0.034670981 0.056533176 -0.022970558 0.070450326 -235.35022 0 672900 -235.35022 -235.35022 0.023820703 0.023643698 0.056894911 -0.0090765015 -235.35022 0 673000 -235.35022 -235.35022 0.0017878778 0.0053622187 0.003842122 -0.0038407073 -235.35022 0 673100 -235.35022 -235.35022 0.00050198276 -0.0014591764 -0.00051495763 0.0034800823 -235.35022 0 673200 -235.35022 -235.35022 8.9106848e-05 0.00013064238 0.00021291057 -7.6232402e-05 -235.35022 0 673300 -235.35022 -235.35022 9.8000647e-05 0.00016854583 0.00014324479 -1.7788671e-05 -235.35022 0 673400 -235.35022 -235.35022 -6.9745107e-08 9.167876e-07 -7.1274081e-07 -4.1328211e-07 -235.35022 0 673500 -235.35022 -235.35022 -7.9438866e-07 -9.6371217e-07 -5.9354548e-07 -8.2590833e-07 -235.35022 0 673533 -235.35022 -235.35022 -9.2036224e-09 -1.5704912e-08 -1.9536924e-08 7.6309689e-09 -235.35022 0 Loop time of 0.889635 on 1 procs for 1652 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.347908902 -235.350220222 -235.350220222 Force two-norm initial, final = 0.70745 5.91198e-11 Force max component initial, final = 0.608804 4.18553e-11 Final line search alpha, max atom move = 1 4.18553e-11 Iterations, force evaluations = 1652 3303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55143 | 0.55143 | 0.55143 | 0.0 | 61.98 Neigh | 0.16456 | 0.16456 | 0.16456 | 0.0 | 18.50 Comm | 0.041095 | 0.041095 | 0.041095 | 0.0 | 4.62 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.03 Modify | 0.0015373 | 0.0015373 | 0.0015373 | 0.0 | 0.17 Other | | 0.1307 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 814 Dangerous builds = 704 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673533 -235.324 -235.324 79.462519 42.365669 23.379251 172.64264 -235.324 0 673600 -235.32505 -235.32505 -2.678447 -5.0888367 -5.9000345 2.9535302 -235.32505 0 673700 -235.32507 -235.32507 2.2758126 3.3407065 3.6892082 -0.20247703 -235.32507 0 673800 -235.32508 -235.32508 -3.3463102 -2.8976183 -2.7063964 -4.434916 -235.32508 0 673900 -235.32513 -235.32513 -0.057632724 -0.90650569 -1.6185436 2.3521511 -235.32513 0 674000 -235.32516 -235.32516 0.33818085 0.36465141 0.23614773 0.41374341 -235.32516 0 674100 -235.32517 -235.32517 0.10970299 0.11719154 0.054927201 0.15699023 -235.32517 0 674200 -235.32517 -235.32517 0.059300547 0.00090644788 0.061744884 0.11525031 -235.32517 0 674300 -235.32517 -235.32517 0.0025319706 0.0040985834 0.00091052307 0.0025868052 -235.32517 0 674310 -235.32517 -235.32517 0.00021837346 0.00067272411 -0.00041497947 0.00039737573 -235.32517 0 Loop time of 0.48248 on 1 procs for 777 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.323998219 -235.325167205 -235.325167205 Force two-norm initial, final = 0.391202 4.28869e-06 Force max component initial, final = 0.369912 1.44182e-06 Final line search alpha, max atom move = 1 1.44182e-06 Iterations, force evaluations = 777 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23949 | 0.23949 | 0.23949 | 0.0 | 49.64 Neigh | 0.15016 | 0.15016 | 0.15016 | 0.0 | 31.12 Comm | 0.035769 | 0.035769 | 0.035769 | 0.0 | 7.41 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.14 Other | | 0.05628 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 680 Dangerous builds = 599 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674310 -235.30545 -235.30545 122.84206 65.147355 95.364474 208.01436 -235.30545 0 674400 -235.30618 -235.30618 -9.3533261 -11.468086 -11.729064 -4.8628285 -235.30618 0 674500 -235.30623 -235.30623 -3.6842077 -1.4374804 -1.0186356 -8.5965071 -235.30623 0 674600 -235.30625 -235.30625 3.8651111 2.3100277 2.0198351 7.2654705 -235.30625 0 674700 -235.30633 -235.30633 -2.859479 -2.3106076 -2.1960576 -4.0717717 -235.30633 0 674800 -235.30635 -235.30635 12.728361 13.946764 14.009023 10.229297 -235.30635 0 674900 -235.30638 -235.30638 -0.61040553 -0.62523341 0.16647204 -1.3724552 -235.30638 0 675000 -235.30639 -235.30639 0.10152368 0.1965129 0.16669162 -0.058633469 -235.30639 0 675100 -235.30639 -235.30639 0.0061719016 0.018525561 0.0094545278 -0.0094643842 -235.30639 0 675200 -235.30639 -235.30639 -0.053282098 -0.066653283 -0.066629065 -0.026563947 -235.30639 0 675300 -235.30639 -235.30639 -0.0029130877 0.00026881499 -0.012148917 0.003140839 -235.30639 0 675309 -235.30639 -235.30639 0.0035277299 -0.0045110525 0.011632256 0.0034619864 -235.30639 0 Loop time of 0.530367 on 1 procs for 999 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.305453249 -235.306393867 -235.306393867 Force two-norm initial, final = 0.513269 3.30033e-05 Force max component initial, final = 0.445773 2.49295e-05 Final line search alpha, max atom move = 1 2.49295e-05 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26343 | 0.26343 | 0.26343 | 0.0 | 49.67 Neigh | 0.17692 | 0.17692 | 0.17692 | 0.0 | 33.36 Comm | 0.041272 | 0.041272 | 0.041272 | 0.0 | 7.78 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.03 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.15 Other | | 0.04778 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 933 Dangerous builds = 819 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675309 -235.27812 -235.27812 103.51132 35.346083 78.763435 196.42444 -235.27812 0 675400 -235.27898 -235.27898 -30.013245 -27.678091 -27.464368 -34.897276 -235.27898 0 675500 -235.27902 -235.27902 -6.7331564 -1.3800753 -19.748243 0.92884964 -235.27902 0 675600 -235.27903 -235.27903 -0.72202964 -0.51201804 -1.1751791 -0.47889178 -235.27903 0 675700 -235.27903 -235.27903 -0.018273226 -0.065402861 -0.04920544 0.059788624 -235.27903 0 675800 -235.27903 -235.27903 0.062925041 0.039721514 0.09408672 0.05496689 -235.27903 0 675900 -235.27903 -235.27903 0.015564313 0.012003419 0.020733547 0.013955972 -235.27903 0 676000 -235.27903 -235.27903 0.026560144 0.035821523 0.016049659 0.02780925 -235.27903 0 676100 -235.27903 -235.27903 0.023510842 0.021412715 0.030151327 0.018968483 -235.27903 0 676200 -235.27903 -235.27903 0.00035878967 0.00057181426 0.00016411059 0.00034044415 -235.27903 0 676300 -235.27903 -235.27903 8.2647066e-05 0.00025679164 6.535512e-05 -7.420556e-05 -235.27903 0 676348 -235.27903 -235.27903 5.1246192e-05 5.9320322e-06 4.1651428e-05 0.00010615511 -235.27903 0 Loop time of 0.418981 on 1 procs for 1039 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.278115281 -235.279032448 -235.279032448 Force two-norm initial, final = 0.463991 2.45452e-07 Force max component initial, final = 0.421034 2.27514e-07 Final line search alpha, max atom move = 1 2.27514e-07 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23772 | 0.23772 | 0.23772 | 0.0 | 56.74 Neigh | 0.095217 | 0.095217 | 0.095217 | 0.0 | 22.73 Comm | 0.018757 | 0.018757 | 0.018757 | 0.0 | 4.48 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.22 Other | | 0.06623 | | | 15.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 214 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676348 -235.24653 -235.24653 115.90025 45.483444 71.607814 230.60949 -235.24653 0 676400 -235.24785 -235.24785 -1.5185086 2.5429953 -0.93756038 -6.1609608 -235.24785 0 676500 -235.24788 -235.24788 3.8891047 1.7492002 2.0622306 7.8558833 -235.24788 0 676600 -235.24791 -235.24791 -5.3696885 -6.7060071 -6.4650253 -2.938033 -235.24791 0 676700 -235.24792 -235.24792 -0.11250814 1.5114709 1.2629605 -3.1119558 -235.24792 0 676800 -235.24803 -235.24803 1.257492 2.0805941 1.9271983 -0.23531632 -235.24803 0 676900 -235.24805 -235.24805 -0.14670928 -0.52329883 -0.373653 0.45682398 -235.24805 0 677000 -235.24805 -235.24805 0.12407056 0.11191417 0.10206586 0.15823164 -235.24805 0 677100 -235.24805 -235.24805 -0.00029537328 0.0023890928 -0.0034571719 0.00018195922 -235.24805 0 677200 -235.24805 -235.24805 0.001378866 -0.00032037732 0.0022400553 0.0022169199 -235.24805 0 677300 -235.24805 -235.24805 0.012809048 0.0137905 0.01801044 0.006626205 -235.24805 0 677400 -235.24805 -235.24805 0.0095392488 0.016944956 0.0034503987 0.008222392 -235.24805 0 677500 -235.24805 -235.24805 -0.00032373631 -0.00032573114 -0.00034723646 -0.00029824132 -235.24805 0 677577 -235.24805 -235.24805 -1.2204981e-06 -4.4189316e-06 6.7588269e-07 8.1554612e-08 -235.24805 0 Loop time of 0.47007 on 1 procs for 1229 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 = -235.246525355 -235.248049922 -235.248049922 Force two-norm initial, final = 0.533207 1.05162e-08 Force max component initial, final = 0.494406 9.47761e-09 Final line search alpha, max atom move = 1 9.47761e-09 Iterations, force evaluations = 1229 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25928 | 0.25928 | 0.25928 | 0.0 | 55.16 Neigh | 0.12601 | 0.12601 | 0.12601 | 0.0 | 26.81 Comm | 0.027714 | 0.027714 | 0.027714 | 0.0 | 5.90 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.04 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.20 Other | | 0.05592 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 668 Dangerous builds = 569 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677577 -235.22026 -235.22026 154.96992 104.73703 68.372826 291.79992 -235.22026 0 677600 -235.22304 -235.22304 8.755806 7.0119678 10.275085 8.9803651 -235.22304 0 677700 -235.22312 -235.22312 -9.4132298 -11.807474 -11.498497 -4.9337183 -235.22312 0 677800 -235.22316 -235.22316 -3.9387523 -1.0906297 -1.4399423 -9.2856848 -235.22316 0 677900 -235.2232 -235.2232 4.1775711 1.9410864 2.2141219 8.377505 -235.2232 0 678000 -235.22341 -235.22341 -2.0056936 -2.3811998 -2.4981302 -1.1377508 -235.22341 0 678100 -235.22344 -235.22344 0.56830168 1.5595221 -0.0019149106 0.14729785 -235.22344 0 678200 -235.22344 -235.22344 0.76133154 0.57497413 0.54339103 1.1656295 -235.22344 0 678300 -235.22344 -235.22344 -0.21867027 -0.30100318 -0.10209331 -0.25291433 -235.22344 0 678400 -235.22344 -235.22344 -0.015948709 -0.041186181 -0.030871992 0.024212045 -235.22344 0 678500 -235.22344 -235.22344 -0.03695206 -0.041714968 -0.055955561 -0.013185651 -235.22344 0 678600 -235.22344 -235.22344 -0.0394438 -0.023835744 -0.061791147 -0.032704508 -235.22344 0 678700 -235.22344 -235.22344 0.043737987 0.043064117 0.048386149 0.039763695 -235.22344 0 678800 -235.22344 -235.22344 -2.1323906e-06 -0.00034140438 0.0012379477 -0.0009029405 -235.22344 0 678900 -235.22344 -235.22344 -1.2129398e-06 -1.8249513e-05 1.0931735e-05 3.6789592e-06 -235.22344 0 679000 -235.22344 -235.22344 1.0648659e-07 1.5849629e-07 1.2263058e-07 3.8332914e-08 -235.22344 0 679100 -235.22344 -235.22344 2.3347517e-09 5.0917263e-09 -1.2867807e-08 1.4780336e-08 -235.22344 0 679145 -235.22344 -235.22344 9.9394733e-10 1.5335168e-08 2.8465543e-09 -1.5199881e-08 -235.22344 0 Loop time of 1.17815 on 1 procs for 1568 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.220257141 -235.223442284 -235.223442284 Force two-norm initial, final = 0.690649 5.06394e-11 Force max component initial, final = 0.625734 3.28899e-11 Final line search alpha, max atom move = 1 3.28899e-11 Iterations, force evaluations = 1568 3134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71684 | 0.71684 | 0.71684 | 0.0 | 60.84 Neigh | 0.21368 | 0.21368 | 0.21368 | 0.0 | 18.14 Comm | 0.13086 | 0.13086 | 0.13086 | 0.0 | 11.11 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0.016592 | 0.016592 | 0.016592 | 0.0 | 1.41 Other | | 0.09991 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 684 Dangerous builds = 588 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679145 -235.21114 -235.21114 157.30208 140.19665 49.006326 282.70327 -235.21114 0 679200 -235.21411 -235.21411 -8.7075089 -7.9628541 -7.8320367 -10.327636 -235.21411 0 679300 -235.21415 -235.21415 -3.4918612 -6.8275606 -7.4115515 3.7635285 -235.21415 0 679400 -235.21419 -235.21419 2.868173 4.4706429 4.752755 -0.61887891 -235.21419 0 679500 -235.21421 -235.21421 -5.6567073 -5.096069 -4.9915851 -6.8824678 -235.21421 0 679600 -235.21423 -235.21423 -2.0752717 -4.2000108 -4.5760511 2.5502467 -235.21423 0 679700 -235.21425 -235.21425 2.3799477 3.5578851 3.7667462 -0.18478803 -235.21425 0 679800 -235.21426 -235.21426 -4.0195161 -3.5031763 -3.4064371 -5.1489348 -235.21426 0 679900 -235.21427 -235.21427 -1.7163135 -3.3986121 -3.6983856 1.9480574 -235.21427 0 680000 -235.21428 -235.21428 2.4839082 3.3047634 3.450211 0.69675014 -235.21428 0 680100 -235.21429 -235.21429 -2.9912896 -2.451605 -2.3508186 -4.171445 -235.21429 0 680200 -235.2143 -235.2143 -1.4170519 -2.7736838 -3.0165352 1.5390631 -235.2143 0 680300 -235.21431 -235.21431 2.9536448 3.4947105 3.5893524 1.7768715 -235.21431 0 680400 -235.21431 -235.21431 -2.6492478 -1.9657795 -1.8387279 -4.1432359 -235.21431 0 680500 -235.2144 -235.2144 -1.6261197 -1.6530966 -1.6539636 -1.5712988 -235.2144 0 680600 -235.21441 -235.21441 -2.0588233 -1.5388874 -0.87618931 -3.761393 -235.21441 0 680700 -235.21442 -235.21442 0.25307445 -0.073051686 0.393414 0.43886103 -235.21442 0 680800 -235.21442 -235.21442 0.0042420821 0.0077750523 0.0062802941 -0.0013291001 -235.21442 0 680900 -235.21442 -235.21442 0.008758692 0.0090020761 0.0091084296 0.0081655702 -235.21442 0 681000 -235.21442 -235.21442 0.013724307 -0.0047927381 0.011551308 0.03441435 -235.21442 0 681100 -235.21442 -235.21442 0.0032969716 0.0016271164 -0.0055654284 0.013829227 -235.21442 0 681200 -235.21442 -235.21442 0.0081438908 0.0050972019 0.0025425064 0.016791964 -235.21442 0 681300 -235.21442 -235.21442 0.00031105927 0.0035730809 -0.0022936512 -0.00034625187 -235.21442 0 681378 -235.21442 -235.21442 8.2393383e-06 -5.9326199e-05 6.1353768e-05 2.2690446e-05 -235.21442 0 Loop time of 1.38564 on 1 procs for 2233 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.211138027 -235.214415376 -235.214415376 Force two-norm initial, final = 0.695056 2.70675e-07 Force max component initial, final = 0.60643 1.31709e-07 Final line search alpha, max atom move = 1 1.31709e-07 Iterations, force evaluations = 2233 4465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58563 | 0.58563 | 0.58563 | 0.0 | 42.26 Neigh | 0.56444 | 0.56444 | 0.56444 | 0.0 | 40.74 Comm | 0.098052 | 0.098052 | 0.098052 | 0.0 | 7.08 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.03 Modify | 0.0020487 | 0.0020487 | 0.0020487 | 0.0 | 0.15 Other | | 0.1351 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 2274 Dangerous builds = 2021 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681378 -235.2131 -235.2131 50.538592 36.434025 22.129653 93.052096 -235.2131 0 681400 -235.21332 -235.21332 -21.775422 -15.66353 -21.197656 -28.46508 -235.21332 0 681500 -235.21334 -235.21334 -1.8383113 -6.1797969 1.9151887 -1.2503256 -235.21334 0 681600 -235.21335 -235.21335 -0.10524978 -0.19959205 -0.13974239 0.0235851 -235.21335 0 681700 -235.21335 -235.21335 0.017342137 0.024262658 0.019533722 0.0082300301 -235.21335 0 681800 -235.21335 -235.21335 0.064601413 0.056666699 0.060735929 0.07640161 -235.21335 0 681900 -235.21335 -235.21335 0.0063544853 -0.0032732008 -0.0010046209 0.023341278 -235.21335 0 682000 -235.21335 -235.21335 0.0070678467 0.0056443734 0.009459368 0.0060997987 -235.21335 0 682061 -235.21335 -235.21335 -0.00060038252 -0.00032831891 -0.0014585826 -1.4246032e-05 -235.21335 0 Loop time of 0.252123 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.213097061 -235.213348182 -235.213348182 Force two-norm initial, final = 0.222034 3.82162e-06 Force max component initial, final = 0.199671 3.13028e-06 Final line search alpha, max atom move = 1 3.13028e-06 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17278 | 0.17278 | 0.17278 | 0.0 | 68.53 Neigh | 0.027566 | 0.027566 | 0.027566 | 0.0 | 10.93 Comm | 0.013067 | 0.013067 | 0.013067 | 0.0 | 5.18 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.05 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.28 Other | | 0.03789 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 140 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682061 -235.2128 -235.2128 21.810398 13.532803 11.139181 40.75921 -235.2128 0 682100 -235.21284 -235.21284 -0.38457226 -0.24005835 -0.19015582 -0.72350261 -235.21284 0 682200 -235.21284 -235.21284 1.325466 0.98415624 1.6189604 1.3732814 -235.21284 0 682300 -235.21284 -235.21284 0.019028152 0.01023201 0.029120115 0.017732331 -235.21284 0 682400 -235.21284 -235.21284 0.0055371215 -0.0022575864 0.012992049 0.0058769015 -235.21284 0 682500 -235.21284 -235.21284 0.00082786553 0.00614316 -0.00069256165 -0.0029670018 -235.21284 0 682532 -235.21284 -235.21284 0.0001954776 0.0002510667 0.0002306947 0.00010467139 -235.21284 0 Loop time of 0.144455 on 1 procs for 471 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.212800389 -235.212843502 -235.212843502 Force two-norm initial, final = 0.096117 9.86188e-07 Force max component initial, final = 0.0874681 5.38811e-07 Final line search alpha, max atom move = 1 5.38811e-07 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1059 | 0.1059 | 0.1059 | 0.0 | 73.31 Neigh | 0.0078623 | 0.0078623 | 0.0078623 | 0.0 | 5.44 Comm | 0.0071154 | 0.0071154 | 0.0071154 | 0.0 | 4.93 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.05 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.28 Other | | 0.02309 | | | 15.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 40 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682532 -235.2128 -235.2128 1.8378792 1.1471216 0.93867227 3.4278437 -235.2128 0 682600 -235.2128 -235.2128 0.098880436 0.10485416 0.18812403 0.0036631137 -235.2128 0 682700 -235.2128 -235.2128 0.043625521 0.078005969 -0.02456133 0.077431924 -235.2128 0 682800 -235.2128 -235.2128 0.013906494 0.004427735 0.0017201685 0.03557158 -235.2128 0 682822 -235.2128 -235.2128 0.0082999973 -0.0055756392 0.018820872 0.011654759 -235.2128 0 Loop time of 0.109452 on 1 procs for 290 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.21280029 -235.212800595 -235.212800595 Force two-norm initial, final = 0.00808972 4.98475e-05 Force max component initial, final = 0.0073563 4.03906e-05 Final line search alpha, max atom move = 1 4.03906e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086762 | 0.086762 | 0.086762 | 0.0 | 79.27 Neigh | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.46 Comm | 0.00471 | 0.00471 | 0.00471 | 0.0 | 4.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.04 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.27 Other | | 0.01714 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682822 -235.21319 -235.21319 -17.753705 -11.172476 -8.9350564 -33.153581 -235.21319 0 682900 -235.21322 -235.21322 0.82407797 1.5910331 -0.10981792 0.99101873 -235.21322 0 683000 -235.21322 -235.21322 0.081241599 0.061230056 0.1115977 0.070897037 -235.21322 0 683100 -235.21322 -235.21322 0.024762921 0.056018215 -0.0063022104 0.024572759 -235.21322 0 683200 -235.21322 -235.21322 0.0051835182 0.0062290769 0.0026846363 0.0066368414 -235.21322 0 683300 -235.21322 -235.21322 0.0034465811 0.0029905443 -0.0030708738 0.010420073 -235.21322 0 683400 -235.21322 -235.21322 0.0036968191 0.0050370324 0.0036190346 0.0024343904 -235.21322 0 683500 -235.21322 -235.21322 0.0011855323 0.0022532827 0.00030486783 0.00099844647 -235.21322 0 683569 -235.21322 -235.21322 -0.0002596721 -0.00049040575 0.00025691939 -0.00054552994 -235.21322 0 Loop time of 0.30961 on 1 procs for 747 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.213192057 -235.213221155 -235.213221155 Force two-norm initial, final = 0.0782103 2.27292e-06 Force max component initial, final = 0.0711492 1.17077e-06 Final line search alpha, max atom move = 0.5 5.85385e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23373 | 0.23373 | 0.23373 | 0.0 | 75.49 Neigh | 0.0043037 | 0.0043037 | 0.0043037 | 0.0 | 1.39 Comm | 0.020416 | 0.020416 | 0.020416 | 0.0 | 6.59 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.04 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.26 Other | | 0.05024 | | | 16.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683569 -235.21396 -235.21396 -36.365251 -23.327728 -17.664005 -68.104019 -235.21396 0 683600 -235.21406 -235.21406 -6.2327732 -10.628379 -11.709533 3.6395926 -235.21406 0 683700 -235.21409 -235.21409 -0.57238552 -0.59216907 -0.60530984 -0.51967764 -235.21409 0 683800 -235.2141 -235.2141 0.064250854 -0.11636148 0.024426682 0.28468736 -235.2141 0 683900 -235.2141 -235.2141 0.0027492348 0.029876347 -0.0020460419 -0.0195826 -235.2141 0 684000 -235.2141 -235.2141 -0.0008692911 -0.00096024843 0.0018319861 -0.003479611 -235.2141 0 684100 -235.2141 -235.2141 -0.00052469253 0.00103934 -0.00099431474 -0.0016191028 -235.2141 0 684200 -235.2141 -235.2141 -0.0037176723 -0.0041124541 -0.0020499283 -0.0049906344 -235.2141 0 684300 -235.2141 -235.2141 0.00079019733 -3.42185e-05 -5.9564501e-05 0.002464375 -235.2141 0 684400 -235.2141 -235.2141 -0.0018089014 -0.0013862424 -0.0011625295 -0.0028779324 -235.2141 0 684405 -235.2141 -235.2141 0.00031906763 0.00050926489 0.00056451249 -0.00011657448 -235.2141 0 Loop time of 0.349902 on 1 procs for 836 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.213964671 -235.214096707 -235.214096707 Force two-norm initial, final = 0.160551 1.86768e-06 Force max component initial, final = 0.14615 1.21132e-06 Final line search alpha, max atom move = 1 1.21132e-06 Iterations, force evaluations = 836 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25264 | 0.25264 | 0.25264 | 0.0 | 72.20 Neigh | 0.035079 | 0.035079 | 0.035079 | 0.0 | 10.03 Comm | 0.015896 | 0.015896 | 0.015896 | 0.0 | 4.54 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.04 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.23 Other | | 0.04534 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 152 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684405 -235.2184 -235.2184 -114.32294 -106.67007 -30.158569 -206.14019 -235.2184 0 684500 -235.22039 -235.22039 2.9725308 4.2859555 4.1118559 0.51978115 -235.22039 0 684600 -235.22041 -235.22041 -3.8283627 -3.1978882 -3.2504253 -5.0367747 -235.22041 0 684700 -235.22042 -235.22042 -1.491674 -3.2274836 -3.0776214 1.8300829 -235.22042 0 684800 -235.22049 -235.22049 -0.98885834 -0.27069646 -0.59974791 -2.0961307 -235.22049 0 684900 -235.22053 -235.22053 -0.26293832 -0.7476227 0.49374025 -0.53493251 -235.22053 0 685000 -235.22053 -235.22053 0.47763335 0.68017657 0.14075069 0.61197281 -235.22053 0 685100 -235.22053 -235.22053 0.080375829 0.078210477 0.082623791 0.08029322 -235.22053 0 685200 -235.22053 -235.22053 -0.017321887 0.059254817 -0.047891669 -0.063328809 -235.22053 0 685300 -235.22053 -235.22053 0.0015227855 0.0031017722 0.0010817051 0.00038487936 -235.22053 0 685400 -235.22053 -235.22053 0.0004123663 0.0003243061 0.00048552426 0.00042726855 -235.22053 0 685463 -235.22053 -235.22053 3.0355624e-06 3.5016482e-06 1.7576662e-06 3.8473727e-06 -235.22053 0 Loop time of 0.46378 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.21839738 -235.220532453 -235.220532453 Force two-norm initial, final = 0.508975 1.50746e-07 Force max component initial, final = 0.442347 2.90506e-08 Final line search alpha, max atom move = 0.5 1.45253e-08 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24563 | 0.24563 | 0.24563 | 0.0 | 52.96 Neigh | 0.13611 | 0.13611 | 0.13611 | 0.0 | 29.35 Comm | 0.027552 | 0.027552 | 0.027552 | 0.0 | 5.94 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.20 Other | | 0.05341 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 665 Dangerous builds = 579 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685463 -235.23905 -235.23905 -156.72194 -129.49645 -51.956578 -288.71279 -235.23905 0 685500 -235.2421 -235.2421 -10.18476 -7.5519048 -7.8949197 -15.107456 -235.2421 0 685600 -235.24236 -235.24236 2.1482326 6.2323662 5.5508109 -5.3384792 -235.24236 0 685700 -235.24251 -235.24251 -3.7062614 -4.6525173 -4.4760284 -1.9902385 -235.24251 0 685800 -235.24252 -235.24252 -1.3528808 0.097965106 -0.13195316 -4.0246543 -235.24252 0 685900 -235.24264 -235.24264 -3.6023526 -4.6311676 -2.598324 -3.5775662 -235.24264 0 686000 -235.24266 -235.24266 0.6248751 1.5114501 -0.25137999 0.61455523 -235.24266 0 686100 -235.24266 -235.24266 -0.34749875 0.87044583 -1.2519955 -0.66094657 -235.24266 0 686200 -235.24266 -235.24266 0.1713297 0.24039681 0.1913726 0.082219691 -235.24266 0 686279 -235.24266 -235.24266 -7.2473513e-06 1.5375232e-05 -7.4166711e-06 -2.9700615e-05 -235.24266 0 Loop time of 0.409882 on 1 procs for 816 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 = -235.239046868 -235.242661067 -235.242661067 Force two-norm initial, final = 0.697462 7.85338e-07 Force max component initial, final = 0.619365 2.56776e-07 Final line search alpha, max atom move = 1 2.56776e-07 Iterations, force evaluations = 816 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19242 | 0.19242 | 0.19242 | 0.0 | 46.95 Neigh | 0.14923 | 0.14923 | 0.14923 | 0.0 | 36.41 Comm | 0.025343 | 0.025343 | 0.025343 | 0.0 | 6.18 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.03 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.17 Other | | 0.04209 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 738 Dangerous builds = 670 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686279 -235.27156 -235.27156 -122.3634 -66.54062 -62.60632 -237.94326 -235.27156 0 686300 -235.27221 -235.27221 -3.8418364 -22.962424 -21.697714 33.134629 -235.27221 0 686400 -235.27322 -235.27322 -3.2525291 -2.6053266 -2.6158641 -4.5363968 -235.27322 0 686500 -235.27323 -235.27323 -1.5707388 -3.3342751 -3.2227615 1.8448203 -235.27323 0 686600 -235.27324 -235.27324 2.4516419 3.3359714 3.2633376 0.75561664 -235.27324 0 686700 -235.27325 -235.27325 -2.7826707 -2.1410915 -2.1548099 -4.0521107 -235.27325 0 686800 -235.27326 -235.27326 -1.3745689 -2.7553135 -2.6672053 1.298812 -235.27326 0 686900 -235.27326 -235.27326 2.9386961 3.5250173 3.4658082 1.8252627 -235.27326 0 687000 -235.27333 -235.27333 0.022921592 -0.21305099 -0.20257491 0.48439068 -235.27333 0 687100 -235.27334 -235.27334 0.60739293 0.73852647 0.54638011 0.53727221 -235.27334 0 687200 -235.27335 -235.27335 -0.27018797 -0.24785791 -0.2964218 -0.26628421 -235.27335 0 687300 -235.27335 -235.27335 -0.23542071 -0.27654785 -0.28900804 -0.14070625 -235.27335 0 687400 -235.27335 -235.27335 -0.00060565154 -0.00038341026 -0.00048951578 -0.00094402857 -235.27335 0 687500 -235.27335 -235.27335 -1.491028e-05 -0.00024228403 2.5886132e-05 0.00017166705 -235.27335 0 687512 -235.27335 -235.27335 -0.00011101067 -8.6098646e-05 -0.00019515551 -5.1777838e-05 -235.27335 0 Loop time of 0.621742 on 1 procs for 1233 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.271558826 -235.273346822 -235.273346822 Force two-norm initial, final = 0.553301 4.80613e-07 Force max component initial, final = 0.510271 4.18399e-07 Final line search alpha, max atom move = 1 4.18399e-07 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28083 | 0.28083 | 0.28083 | 0.0 | 45.17 Neigh | 0.23929 | 0.23929 | 0.23929 | 0.0 | 38.49 Comm | 0.039208 | 0.039208 | 0.039208 | 0.0 | 6.31 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.16 Other | | 0.06122 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1202 Dangerous builds = 1071 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687512 -235.30102 -235.30102 -102.27216 -42.115412 -72.732728 -191.96834 -235.30102 0 687600 -235.30163 -235.30163 14.958701 14.237338 13.929927 16.70884 -235.30163 0 687700 -235.30178 -235.30178 -8.8225013 -11.322987 -11.530049 -3.6144677 -235.30178 0 687800 -235.30192 -235.30192 -0.60487666 -0.43116755 -0.40627051 -0.97719194 -235.30192 0 687900 -235.30194 -235.30194 1.2734043 1.288509 1.2832437 1.2484602 -235.30194 0 688000 -235.30194 -235.30194 -0.24472904 -0.55139157 0.087174517 -0.26997007 -235.30194 0 688100 -235.30194 -235.30194 -0.054841454 -0.044326094 -0.14244991 0.022251647 -235.30194 0 688200 -235.30194 -235.30194 -0.0080597786 -0.013167475 0.0062243635 -0.017236224 -235.30194 0 688300 -235.30194 -235.30194 0.0014002013 -0.0039087317 0.003613479 0.0044958567 -235.30194 0 688400 -235.30194 -235.30194 4.1342408e-05 -1.1275758e-05 -1.228346e-05 0.00014758644 -235.30194 0 688458 -235.30194 -235.30194 0.00013416464 0.00025842006 1.8884063e-05 0.0001251898 -235.30194 0 Loop time of 0.398012 on 1 procs for 946 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.301015993 -235.301942532 -235.301942532 Force two-norm initial, final = 0.453159 6.47951e-07 Force max component initial, final = 0.411577 5.5379e-07 Final line search alpha, max atom move = 1 5.5379e-07 Iterations, force evaluations = 946 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21978 | 0.21978 | 0.21978 | 0.0 | 55.22 Neigh | 0.10786 | 0.10786 | 0.10786 | 0.0 | 27.10 Comm | 0.022851 | 0.022851 | 0.022851 | 0.0 | 5.74 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.20 Other | | 0.04661 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 562 Dangerous builds = 515 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688458 -235.32158 -235.32158 -114.42956 -63.298416 -91.112929 -188.87734 -235.32158 0 688500 -235.32218 -235.32218 -81.744364 -91.59755 -93.842961 -59.79258 -235.32218 0 688600 -235.32238 -235.32238 -1.4712759 -1.5999621 -1.0070307 -1.806835 -235.32238 0 688700 -235.32239 -235.32239 -0.02348224 -0.10253589 0.18060419 -0.14851502 -235.32239 0 688800 -235.32239 -235.32239 -0.015761326 0.019149857 -0.015604536 -0.0508293 -235.32239 0 688900 -235.32239 -235.32239 -0.01795195 -0.011631784 -0.017927685 -0.02429638 -235.32239 0 689000 -235.32239 -235.32239 -0.0060510089 0.0081825476 -0.015103159 -0.011232415 -235.32239 0 689100 -235.32239 -235.32239 -0.016000691 -0.003003099 -0.024978178 -0.020020798 -235.32239 0 689164 -235.32239 -235.32239 -0.00011405126 0.00069920065 -0.00043698677 -0.00060436767 -235.32239 0 Loop time of 0.257402 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 = energy tolerance Energy initial, next-to-last, final = -235.321583974 -235.322392488 -235.322392488 Force two-norm initial, final = 0.472085 1.14358e-05 Force max component initial, final = 0.404873 4.04248e-06 Final line search alpha, max atom move = 1 4.04248e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16292 | 0.16292 | 0.16292 | 0.0 | 63.29 Neigh | 0.045148 | 0.045148 | 0.045148 | 0.0 | 17.54 Comm | 0.013879 | 0.013879 | 0.013879 | 0.0 | 5.39 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.04 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.23 Other | | 0.03477 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 204 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689164 -235.33314 -235.33314 -132.55074 -95.077254 -95.382504 -207.19245 -235.33314 0 689200 -235.33371 -235.33371 -19.424806 -22.963201 -24.15297 -11.158248 -235.33371 0 689300 -235.33389 -235.33389 -7.7392087 -3.6324293 -2.0740166 -17.51118 -235.33389 0 689400 -235.33399 -235.33399 6.9708473 4.388958 3.289419 13.234165 -235.33399 0 689500 -235.33404 -235.33404 -8.5223125 -10.282485 -10.907362 -4.3770904 -235.33404 0 689600 -235.33414 -235.33414 1.6206202 2.589379 2.9654757 -0.69299399 -235.33414 0 689700 -235.33415 -235.33415 -3.1912323 -2.7395028 -2.525993 -4.3082011 -235.33415 0 689800 -235.33416 -235.33416 -1.3663884 -2.6568082 -3.1795096 1.7371526 -235.33416 0 689900 -235.33424 -235.33424 -17.247049 -16.985147 -16.522863 -18.233137 -235.33424 0 690000 -235.33426 -235.33426 1.1069676 1.3317306 1.0628199 0.92635243 -235.33426 0 690100 -235.33427 -235.33427 -0.089490888 -0.70641185 0.31421881 0.12372038 -235.33427 0 690200 -235.33427 -235.33427 -0.076394373 0.014100049 -0.033340397 -0.20994277 -235.33427 0 690300 -235.33427 -235.33427 -0.08321046 0.11135086 -0.19682056 -0.16416168 -235.33427 0 690400 -235.33427 -235.33427 -0.028861374 -0.0070076953 -0.00095309606 -0.07862333 -235.33427 0 690500 -235.33427 -235.33427 -0.026944599 -0.065998676 -0.0029478593 -0.011887262 -235.33427 0 690600 -235.33427 -235.33427 0.00042528138 0.012122354 -0.010715532 -0.00013097777 -235.33427 0 690700 -235.33427 -235.33427 0.0070441655 0.01920264 -0.007045374 0.0089752311 -235.33427 0 690800 -235.33427 -235.33427 -0.0035046327 -0.0029595659 -0.0039733399 -0.0035809924 -235.33427 0 690900 -235.33427 -235.33427 2.1817624e-05 1.2763216e-05 4.30082e-05 9.681458e-06 -235.33427 0 690931 -235.33427 -235.33427 -9.6870809e-08 -1.1255676e-07 -9.8739689e-08 -7.931598e-08 -235.33427 0 Loop time of 0.764862 on 1 procs for 1767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.333144472 -235.334268786 -235.334268786 Force two-norm initial, final = 0.53223 4.73161e-09 Force max component initial, final = 0.444033 1.12623e-09 Final line search alpha, max atom move = 0.5 5.63113e-10 Iterations, force evaluations = 1767 3533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38781 | 0.38781 | 0.38781 | 0.0 | 50.70 Neigh | 0.2474 | 0.2474 | 0.2474 | 0.0 | 32.35 Comm | 0.046402 | 0.046402 | 0.046402 | 0.0 | 6.07 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.03 Modify | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.19 Other | | 0.08156 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1292 Dangerous builds = 1152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690931 -235.33881 -235.33881 -148.00112 -119.62128 -90.317356 -234.06472 -235.33881 0 691000 -235.34038 -235.34038 7.1680939 4.0490957 2.6117141 14.843472 -235.34038 0 691100 -235.34044 -235.34044 -9.809934 -11.791003 -12.554119 -5.0846806 -235.34044 0 691200 -235.34049 -235.34049 -4.3854895 -2.1139724 -1.0944979 -9.9479984 -235.34049 0 691300 -235.34053 -235.34053 4.6436478 2.8482794 1.9954096 9.0872544 -235.34053 0 691400 -235.34056 -235.34056 -6.6472922 -7.9712319 -8.5022427 -3.468402 -235.34056 0 691500 -235.34058 -235.34058 -3.1976555 -1.5133826 -0.73417628 -7.3454076 -235.34058 0 691600 -235.3406 -235.3406 3.602295 2.4435603 1.8728032 6.4905216 -235.3406 0 691700 -235.34062 -235.34062 -4.8971986 -5.8004828 -6.1691981 -2.7219148 -235.34062 0 691800 -235.34064 -235.34064 -2.1826189 -0.85489869 -0.2315685 -5.4613895 -235.34064 0 691900 -235.34065 -235.34065 2.8095586 1.8045121 1.3075295 5.3166341 -235.34065 0 692000 -235.34066 -235.34066 -3.845515 -4.5763071 -4.8801053 -2.0801326 -235.34066 0 692100 -235.34067 -235.34067 -1.5261275 -0.42777428 0.092191575 -4.2427998 -235.34067 0 692200 -235.34068 -235.34068 2.7032181 1.8990031 1.4933933 4.7172578 -235.34068 0 692300 -235.34069 -235.34069 -2.9088281 -3.5680932 -3.8502228 -1.3081681 -235.34069 0 692400 -235.34069 -235.34069 -1.0929388 -0.084540949 0.39484281 -3.5891184 -235.34069 0 692500 -235.3407 -235.3407 2.3885071 1.6540257 1.2824444 4.2290513 -235.3407 0 692600 -235.34071 -235.34071 -2.1898391 -2.7480095 -2.9914978 -0.83000985 -235.34071 0 692700 -235.34071 -235.34071 -1.4699882 -0.66740067 -0.27716029 -3.4654038 -235.34071 0 692800 -235.34082 -235.34082 -0.2415878 -0.28388559 -0.30164231 -0.13923549 -235.34082 0 692900 -235.34083 -235.34083 0.10357404 -0.080731655 0.24901569 0.14243809 -235.34083 0 693000 -235.34083 -235.34083 -0.46340054 -0.11610762 -0.86652118 -0.40757281 -235.34083 0 693100 -235.34083 -235.34083 -0.012510039 -0.0087381586 -0.03134986 0.002557902 -235.34083 0 693200 -235.34083 -235.34083 -0.00023045914 -0.0002108535 -0.00051381556 3.3291623e-05 -235.34083 0 693283 -235.34083 -235.34083 0.0016924444 -3.6688939e-05 0.0021066463 0.0030073758 -235.34083 0 Loop time of 1.36355 on 1 procs for 2352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.338811533 -235.34083043 -235.34083043 Force two-norm initial, final = 0.599044 7.89713e-06 Force max component initial, final = 0.501478 6.44373e-06 Final line search alpha, max atom move = 1 6.44373e-06 Iterations, force evaluations = 2352 4703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57309 | 0.57309 | 0.57309 | 0.0 | 42.03 Neigh | 0.5768 | 0.5768 | 0.5768 | 0.0 | 42.30 Comm | 0.088511 | 0.088511 | 0.088511 | 0.0 | 6.49 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.03 Modify | 0.0020313 | 0.0020313 | 0.0020313 | 0.0 | 0.15 Other | | 0.1228 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 3057 Dangerous builds = 2731 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693283 -235.34351 -235.34351 -144.12883 -112.21083 -86.131918 -234.04374 -235.34351 0 693300 -235.34472 -235.34472 -21.234552 -38.280452 -46.765473 21.34227 -235.34472 0 693400 -235.34575 -235.34575 -2.517791 -1.2021621 -0.31213862 -6.0390722 -235.34575 0 693500 -235.34576 -235.34576 2.9497452 1.9746032 1.305884 5.5687485 -235.34576 0 693600 -235.34578 -235.34578 -4.1794198 -4.8764425 -5.3228394 -2.3389774 -235.34578 0 693700 -235.34593 -235.34593 -0.46416411 -0.95525085 -1.0080124 0.57077087 -235.34593 0 693800 -235.34596 -235.34596 3.426171 2.1298398 1.2034522 6.9452212 -235.34596 0 693900 -235.34597 -235.34597 -0.47214436 -0.67105187 -0.59558639 -0.14979484 -235.34597 0 694000 -235.34597 -235.34597 -0.0083563914 -0.0023197902 0.0012045913 -0.023953975 -235.34597 0 694100 -235.34597 -235.34597 -0.0019595818 0.00029425394 -0.0072415915 0.0010685921 -235.34597 0 694200 -235.34597 -235.34597 -0.0013865873 -0.0007347917 -0.0027134404 -0.00071152991 -235.34597 0 694300 -235.34597 -235.34597 -0.00044827353 -0.00074461842 0.00035160492 -0.00095180707 -235.34597 0 694341 -235.34597 -235.34597 2.3181233e-05 4.5179199e-05 2.0536673e-05 3.8278278e-06 -235.34597 0 Loop time of 0.510401 on 1 procs for 1058 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.343508306 -235.345974526 -235.345974526 Force two-norm initial, final = 0.590133 1.06098e-06 Force max component initial, final = 0.501236 3.53466e-07 Final line search alpha, max atom move = 0.5 1.76733e-07 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26207 | 0.26207 | 0.26207 | 0.0 | 51.35 Neigh | 0.15938 | 0.15938 | 0.15938 | 0.0 | 31.23 Comm | 0.03067 | 0.03067 | 0.03067 | 0.0 | 6.01 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.04 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.19 Other | | 0.05715 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 726 Dangerous builds = 628 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694341 -235.3452 -235.3452 -67.983889 -53.226034 -43.406259 -107.31937 -235.3452 0 694400 -235.3453 -235.3453 -5.5058853 -9.5355159 -12.565602 5.5834624 -235.3453 0 694500 -235.34536 -235.34536 3.3786412 4.8865031 5.9878837 -0.73846332 -235.34536 0 694600 -235.3454 -235.3454 -6.058538 -5.5659845 -5.195625 -7.4140045 -235.3454 0 694700 -235.34542 -235.34542 -1.8634603 -3.3730748 -4.5852199 2.3679138 -235.34542 0 694800 -235.34543 -235.34543 2.169438 2.9273738 3.5185568 0.06238356 -235.34543 0 694900 -235.34544 -235.34544 -2.8407754 -2.4540002 -2.1450625 -3.9232634 -235.34544 0 695000 -235.34545 -235.34545 -1.2555832 -2.1870969 -2.9488861 1.3692334 -235.34545 0 695100 -235.34549 -235.34549 -0.21097776 -0.42851091 -0.66725195 0.46282959 -235.34549 0 695200 -235.3455 -235.3455 -0.038762637 -0.11832223 -0.033237045 0.03527136 -235.3455 0 695300 -235.3455 -235.3455 0.0033679605 -0.031978799 -0.044254902 0.086337582 -235.3455 0 695400 -235.3455 -235.3455 0.0093854464 0.0040921176 -0.0022254791 0.026289701 -235.3455 0 695500 -235.3455 -235.3455 0.0026207628 -0.0021724678 -0.0014055092 0.011440265 -235.3455 0 695574 -235.3455 -235.3455 0.0020841922 0.0024904413 0.0067634583 -0.0030013231 -235.3455 0 Loop time of 0.687482 on 1 procs for 1233 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 = -235.345203947 -235.345499714 -235.345499714 Force two-norm initial, final = 0.273764 2.61601e-05 Force max component initial, final = 0.229745 1.44768e-05 Final line search alpha, max atom move = 1 1.44768e-05 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29974 | 0.29974 | 0.29974 | 0.0 | 43.60 Neigh | 0.27616 | 0.27616 | 0.27616 | 0.0 | 40.17 Comm | 0.043954 | 0.043954 | 0.043954 | 0.0 | 6.39 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.03 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.15 Other | | 0.06637 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1264 Dangerous builds = 1125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695574 -235.33572 -235.33572 41.624104 6.7290506 36.28094 81.86232 -235.33572 0 695600 -235.33606 -235.33606 -10.946331 -6.5221195 -3.2372737 -23.0796 -235.33606 0 695700 -235.33625 -235.33625 7.1606422 3.7216672 1.4234044 16.336855 -235.33625 0 695800 -235.33632 -235.33632 -8.9665326 -10.596671 -11.64757 -4.6553574 -235.33632 0 695900 -235.33636 -235.33636 -2.922355 -1.4458011 -0.46008272 -6.8611811 -235.33636 0 696000 -235.33637 -235.33637 2.9984215 1.9627209 1.3103904 5.7221532 -235.33637 0 696100 -235.33639 -235.33639 -3.6835606 -4.3358898 -4.7466179 -1.9681742 -235.33639 0 696200 -235.33639 -235.33639 -1.159447 -0.21521214 0.38969159 -3.6528204 -235.33639 0 696300 -235.3364 -235.3364 5.2048531 3.3065079 2.116741 10.19131 -235.3364 0 696400 -235.33645 -235.33645 -1.3400198 -1.5131533 -1.6242794 -0.88262679 -235.33645 0 696500 -235.33645 -235.33645 -0.048984195 -0.11018296 0.027650739 -0.064420361 -235.33645 0 696600 -235.33645 -235.33645 -0.12076652 -0.096390503 -0.17862078 -0.087288274 -235.33645 0 696700 -235.33645 -235.33645 -0.014124536 -0.024755649 -0.038058267 0.020440308 -235.33645 0 696800 -235.33645 -235.33645 -0.0015500091 0.0025003909 -0.0014251228 -0.0057252954 -235.33645 0 696900 -235.33645 -235.33645 -0.0036399084 -0.0087956575 -0.00068208093 -0.0014419868 -235.33645 0 697000 -235.33645 -235.33645 0.0025638328 0.0025620958 0.0026450858 0.0024843169 -235.33645 0 697002 -235.33645 -235.33645 -0.0014392849 -0.00045939322 -0.0017456013 -0.0021128601 -235.33645 0 Loop time of 0.686737 on 1 procs for 1428 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 = -235.335716784 -235.336452301 -235.336452301 Force two-norm initial, final = 0.198893 6.13388e-06 Force max component initial, final = 0.17522 4.52221e-06 Final line search alpha, max atom move = 1 4.52221e-06 Iterations, force evaluations = 1428 2855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3235 | 0.3235 | 0.3235 | 0.0 | 47.11 Neigh | 0.24944 | 0.24944 | 0.24944 | 0.0 | 36.32 Comm | 0.042626 | 0.042626 | 0.042626 | 0.0 | 6.21 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.03 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.17 Other | | 0.06979 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1264 Dangerous builds = 1124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697002 -235.32321 -235.32321 161.19676 102.57646 113.55342 267.46041 -235.32321 0 697100 -235.32637 -235.32637 -8.3431649 -15.417254 -17.630346 8.0181053 -235.32637 0 697200 -235.32652 -235.32652 5.8315396 8.8092888 9.7236172 -1.0382873 -235.32652 0 697300 -235.32663 -235.32663 -11.733326 -10.807009 -10.522512 -13.870456 -235.32663 0 697400 -235.32671 -235.32671 -4.8587997 -9.0958548 -10.311975 4.8314311 -235.32671 0 697500 -235.32677 -235.32677 3.6783518 5.6679273 6.2345843 -0.86745622 -235.32677 0 697600 -235.32682 -235.32682 -7.9835747 -7.3215458 -7.136862 -9.4923163 -235.32682 0 697700 -235.32686 -235.32686 -3.3525671 -6.3617125 -7.1760996 3.4801107 -235.32686 0 697800 -235.32689 -235.32689 2.6830365 4.1987284 4.6086765 -0.7582956 -235.32689 0 697900 -235.32692 -235.32692 -5.9846679 -5.4372241 -5.2934432 -7.2233365 -235.32692 0 698000 -235.32694 -235.32694 -2.2606068 -4.4859849 -5.067675 2.7718395 -235.32694 0 698100 -235.32696 -235.32696 2.2462072 3.5836702 3.9339963 -0.77904484 -235.32696 0 698200 -235.32698 -235.32698 -4.7806027 -4.2533823 -4.1197413 -5.9686844 -235.32698 0 698300 -235.327 -235.327 -1.9451673 -3.7835829 -4.2534113 2.2014921 -235.327 0 698400 -235.32701 -235.32701 2.2635372 3.3287977 3.6022344 -0.14042039 -235.32701 0 698500 -235.32702 -235.32702 -3.9868035 -3.4862268 -3.3612195 -5.1129642 -235.32702 0 698600 -235.32703 -235.32703 -1.7567127 -3.3707982 -3.7793286 1.8799887 -235.32703 0 698700 -235.32704 -235.32704 2.3137574 3.1867276 3.4093813 0.34516312 -235.32704 0 698800 -235.32705 -235.32705 -3.2631736 -2.7814052 -2.6624272 -4.3456885 -235.32705 0 698900 -235.32706 -235.32706 -1.4202565 -2.8659002 -3.2281832 1.833314 -235.32706 0 699000 -235.32707 -235.32707 2.4756002 3.2057599 3.3907398 0.83030101 -235.32707 0 699100 -235.32708 -235.32708 -2.8220301 -2.3049925 -2.1782025 -3.9828952 -235.32708 0 699200 -235.32709 -235.32709 -1.3119735 -2.5943388 -2.9133299 1.5717481 -235.32709 0 699300 -235.32709 -235.32709 2.7308901 3.3259518 3.4762617 1.3904568 -235.32709 0 699400 -235.3271 -235.3271 -2.6385753 -2.0421005 -1.8966352 -3.9769904 -235.3271 0 699500 -235.32711 -235.32711 -2.6314606 -2.9693895 -3.0547773 -1.8702148 -235.32711 0 699600 -235.32725 -235.32725 -1.0659593 -3.0957355 -2.2478785 2.1457362 -235.32725 0 699700 -235.32726 -235.32726 -1.9269013 -2.3975169 -2.8206176 -0.56256934 -235.32726 0 699800 -235.32726 -235.32726 -0.016266274 -0.027828504 -0.011048814 -0.0099215039 -235.32726 0 699900 -235.32726 -235.32726 -0.0033651358 -0.012967168 0.025356146 -0.022484386 -235.32726 0 700000 -235.32726 -235.32726 0.006865786 0.0035607319 0.0045931562 0.01244347 -235.32726 0 700100 -235.32726 -235.32726 -0.0026753043 0.0027196836 -0.0201416 0.0093960032 -235.32726 0 700131 -235.32726 -235.32726 0.014735672 0.012799107 0.011125958 0.02028195 -235.32726 0 Loop time of 2.02225 on 1 procs for 3129 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 = -235.323205683 -235.327256614 -235.327256614 Force two-norm initial, final = 0.667579 5.80558e-05 Force max component initial, final = 0.572573 4.34132e-05 Final line search alpha, max atom move = 1 4.34132e-05 Iterations, force evaluations = 3129 6258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7943 | 0.7943 | 0.7943 | 0.0 | 39.28 Neigh | 0.91708 | 0.91708 | 0.91708 | 0.0 | 45.35 Comm | 0.13111 | 0.13111 | 0.13111 | 0.0 | 6.48 Output | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.02 Modify | 0.0028856 | 0.0028856 | 0.0028856 | 0.0 | 0.14 Other | | 0.1764 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 4254 Dangerous builds = 3809 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700131 -235.31629 -235.31629 162.42593 106.69815 101.73597 278.84367 -235.31629 0 700200 -235.31875 -235.31875 8.9003942 4.7734032 3.9773419 17.950437 -235.31875 0 700300 -235.31885 -235.31885 -10.841709 -13.22337 -13.618527 -5.6832306 -235.31885 0 700400 -235.3189 -235.3189 -4.2579261 -1.681268 -1.2068509 -9.8856593 -235.3189 0 700500 -235.31894 -235.31894 4.5854029 2.3919971 1.9905946 9.373617 -235.31894 0 700600 -235.31898 -235.31898 -6.9898527 -8.5402922 -8.7866729 -3.6425929 -235.31898 0 700700 -235.319 -235.319 -3.1457492 -1.2338965 -0.88921624 -7.314135 -235.319 0 700800 -235.31902 -235.31902 3.6826064 2.2329916 1.974627 6.8402005 -235.31902 0 700900 -235.31904 -235.31904 -5.1881009 -6.2713946 -6.4372595 -2.8556487 -235.31904 0 701000 -235.31906 -235.31906 -2.2847957 -0.71674595 -0.44239555 -5.6952457 -235.31906 0 701100 -235.31907 -235.31907 2.9341893 1.6914563 1.4755547 5.635557 -235.31907 0 701200 -235.31909 -235.31909 -4.1465559 -5.0217427 -5.1532471 -2.2646778 -235.31909 0 701300 -235.3191 -235.3191 -1.631529 -0.32716812 -0.10432656 -4.4630922 -235.3191 0 701400 -235.31911 -235.31911 2.75484 1.7254985 1.5485107 4.9905109 -235.31911 0 701500 -235.31912 -235.31912 -3.2102308 -4.003239 -4.1225091 -1.5049442 -235.31912 0 701600 -235.31912 -235.31912 -1.2013368 -0.010965184 0.18847523 -3.7815205 -235.31912 0 701700 -235.31913 -235.31913 2.5368313 1.6328159 1.4788111 4.4988668 -235.31913 0 701800 -235.31914 -235.31914 -2.4525538 -3.1453245 -3.249503 -0.96283403 -235.31914 0 701900 -235.31915 -235.31915 -1.178341 -0.23227608 -0.074912858 -3.227834 -235.31915 0 702000 -235.31927 -235.31927 0.4618858 0.39930759 0.38680035 0.59954946 -235.31927 0 702100 -235.31928 -235.31928 -0.29364662 -0.32995834 -0.26632897 -0.28465254 -235.31928 0 702200 -235.31928 -235.31928 -0.47161991 -0.4259711 -0.11803397 -0.87085468 -235.31928 0 702300 -235.31928 -235.31928 -0.038318151 -0.0090187445 -0.067681955 -0.038253754 -235.31928 0 702400 -235.31928 -235.31928 0.0037230223 0.0038487753 0.011587882 -0.0042675898 -235.31928 0 702500 -235.31928 -235.31928 -0.0065855972 -0.0052457694 -0.008626046 -0.0058849762 -235.31928 0 702561 -235.31928 -235.31928 0.0047960215 0.0086197546 -0.0013524544 0.0071207643 -235.31928 0 Loop time of 1.51647 on 1 procs for 2430 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.316293545 -235.31928263 -235.31928263 Force two-norm initial, final = 0.68173 2.85545e-05 Force max component initial, final = 0.597239 1.84734e-05 Final line search alpha, max atom move = 1 1.84734e-05 Iterations, force evaluations = 2430 4860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60989 | 0.60989 | 0.60989 | 0.0 | 40.22 Neigh | 0.65814 | 0.65814 | 0.65814 | 0.0 | 43.40 Comm | 0.11662 | 0.11662 | 0.11662 | 0.0 | 7.69 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.02 Modify | 0.0021193 | 0.0021193 | 0.0021193 | 0.0 | 0.14 Other | | 0.1293 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3038 Dangerous builds = 2720 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702561 -235.30695 -235.30695 160.69736 110.88816 111.11279 260.09114 -235.30695 0 702600 -235.30838 -235.30838 4.5150293 -1.3601549 14.145033 0.76021019 -235.30838 0 702700 -235.30861 -235.30861 -3.2130175 -1.246847 -0.9533856 -7.4388199 -235.30861 0 702800 -235.30863 -235.30863 3.2819395 1.9112799 1.7197502 6.2147886 -235.30863 0 702900 -235.30864 -235.30864 -4.3314213 -5.2853903 -5.3659649 -2.3429088 -235.30864 0 703000 -235.30878 -235.30878 -1.6745657 -1.5687798 -1.4846675 -1.9702499 -235.30878 0 703100 -235.3088 -235.3088 1.5533872 1.2501472 1.2315561 2.1784585 -235.3088 0 703200 -235.3088 -235.3088 -0.19280284 -0.3425462 -0.047460723 -0.18840158 -235.3088 0 703300 -235.3088 -235.3088 -0.001326441 -0.0018829531 -0.0010431079 -0.0010532619 -235.3088 0 703400 -235.3088 -235.3088 0.003954179 0.0055967374 0.0025402547 0.003725545 -235.3088 0 703456 -235.3088 -235.3088 0.00057588962 0.00021958322 0.00019863919 0.0013094464 -235.3088 0 Loop time of 0.405962 on 1 procs for 895 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 = -235.306951289 -235.308804019 -235.308804019 Force two-norm initial, final = 0.655171 2.88252e-06 Force max component initial, final = 0.557294 2.80546e-06 Final line search alpha, max atom move = 1 2.80546e-06 Iterations, force evaluations = 895 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20579 | 0.20579 | 0.20579 | 0.0 | 50.69 Neigh | 0.13019 | 0.13019 | 0.13019 | 0.0 | 32.07 Comm | 0.024459 | 0.024459 | 0.024459 | 0.0 | 6.02 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.04 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.18 Other | | 0.04464 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 656 Dangerous builds = 570 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703456 -235.29089 -235.29089 146.66872 99.027145 110.89175 230.08727 -235.29089 0 703500 -235.29183 -235.29183 -9.7302567 -8.9043806 -8.6916866 -11.594703 -235.29183 0 703600 -235.29186 -235.29186 -2.1779905 -4.732039 -4.8537887 3.051856 -235.29186 0 703700 -235.29188 -235.29188 2.3570497 3.4915335 3.5461375 0.033478044 -235.29188 0 703800 -235.29189 -235.29189 -3.3202175 -2.8138499 -2.7393045 -4.4074982 -235.29189 0 703900 -235.29198 -235.29198 -0.60826569 -2.3810334 -2.3139214 2.8701578 -235.29198 0 704000 -235.292 -235.292 1.0864063 1.6669623 1.1332111 0.45904547 -235.292 0 704100 -235.292 -235.292 -0.13157161 -0.17756404 -0.25844634 0.041295539 -235.292 0 704200 -235.292 -235.292 -0.00038610533 0.0033035917 -0.00432317 -0.0001387377 -235.292 0 704300 -235.292 -235.292 -0.013616752 -0.016931035 -0.013718286 -0.010200934 -235.292 0 704359 -235.292 -235.292 0.008183647 0.010997013 0.0071446251 0.0064093033 -235.292 0 Loop time of 0.405191 on 1 procs for 903 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.290885747 -235.292003055 -235.292003055 Force two-norm initial, final = 0.589938 3.13275e-05 Force max component initial, final = 0.493167 2.35815e-05 Final line search alpha, max atom move = 1 2.35815e-05 Iterations, force evaluations = 903 1805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20366 | 0.20366 | 0.20366 | 0.0 | 50.26 Neigh | 0.13309 | 0.13309 | 0.13309 | 0.0 | 32.85 Comm | 0.024585 | 0.024585 | 0.024585 | 0.0 | 6.07 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.17 Other | | 0.04305 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 712 Dangerous builds = 628 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704359 -235.2662 -235.2662 138.17421 85.246588 105.20426 224.07177 -235.2662 0 704400 -235.26698 -235.26698 -10.069886 -9.3150289 -9.188511 -11.706118 -235.26698 0 704500 -235.26703 -235.26703 -3.2129902 -6.8667365 -6.6911229 3.9188888 -235.26703 0 704600 -235.26706 -235.26706 2.5916822 4.4084734 4.3169693 -0.95039606 -235.26706 0 704700 -235.26709 -235.26709 -5.1449841 -4.5492513 -4.4966723 -6.3890286 -235.26709 0 704800 -235.26718 -235.26718 -2.2696735 -3.1433409 -3.0770146 -0.58866505 -235.26718 0 704900 -235.26721 -235.26721 -11.910851 -13.63194 -13.386208 -8.7144053 -235.26721 0 705000 -235.26723 -235.26723 2.5039464 1.4570087 3.0928693 2.9619613 -235.26723 0 705100 -235.26723 -235.26723 -1.9107257 -1.9608753 -1.565849 -2.2054528 -235.26723 0 705200 -235.26723 -235.26723 -0.0078166413 0.064626763 -0.18211886 0.094042168 -235.26723 0 705300 -235.26723 -235.26723 -0.030601587 -0.016108885 -0.049062364 -0.026633511 -235.26723 0 705400 -235.26723 -235.26723 -0.020035015 -0.0022717985 -0.016452216 -0.041381032 -235.26723 0 705500 -235.26723 -235.26723 -0.036056923 -0.018575884 -0.064792992 -0.024801894 -235.26723 0 705600 -235.26723 -235.26723 -0.0003231384 -0.00021227488 -0.00044579124 -0.00031134907 -235.26723 0 705700 -235.26723 -235.26723 -1.5629611e-06 1.3353858e-05 3.0045268e-05 -4.8088009e-05 -235.26723 0 705706 -235.26723 -235.26723 1.1701101e-06 0.00011064048 0.00017212879 -0.00027925894 -235.26723 0 Loop time of 0.54657 on 1 procs for 1347 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 = -235.266202692 -235.267228021 -235.267228021 Force two-norm initial, final = 0.564066 7.55132e-07 Force max component initial, final = 0.480405 5.98688e-07 Final line search alpha, max atom move = 1 5.98688e-07 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28672 | 0.28672 | 0.28672 | 0.0 | 52.46 Neigh | 0.16629 | 0.16629 | 0.16629 | 0.0 | 30.43 Comm | 0.032416 | 0.032416 | 0.032416 | 0.0 | 5.93 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.20 Other | | 0.05988 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 884 Dangerous builds = 782 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705706 -235.23535 -235.23535 141.73132 79.671579 97.301887 248.2205 -235.23535 0 705800 -235.23673 -235.23673 -2.228491 -3.2165763 -3.0313356 -0.43756113 -235.23673 0 705900 -235.23682 -235.23682 0.53188456 1.9731551 1.4579196 -1.835421 -235.23682 0 706000 -235.23683 -235.23683 1.3373294 0.95934743 1.8052329 1.2474079 -235.23683 0 706100 -235.23684 -235.23684 -1.2246171 0.31994977 -2.9628513 -1.0309499 -235.23684 0 706200 -235.23684 -235.23684 -0.1044204 -0.13848679 -0.11666119 -0.058113231 -235.23684 0 706300 -235.23684 -235.23684 -0.012715653 -0.019599443 0.00049106814 -0.019038584 -235.23684 0 706400 -235.23684 -235.23684 -0.024461477 -0.013277845 -0.070733314 0.010626728 -235.23684 0 706500 -235.23684 -235.23684 -0.0022169679 -0.0060294941 0.00086576073 -0.0014871703 -235.23684 0 706600 -235.23684 -235.23684 -0.0049439784 -0.0071063883 -0.0046480199 -0.003077527 -235.23684 0 706700 -235.23684 -235.23684 -0.0040367852 -0.0023949312 -0.013673039 0.003957615 -235.23684 0 706800 -235.23684 -235.23684 -0.0038182665 -0.0059354175 -0.0035200093 -0.0019993725 -235.23684 0 706900 -235.23684 -235.23684 -3.2114881e-05 0.00014433547 0.00021558322 -0.00045626332 -235.23684 0 707000 -235.23684 -235.23684 7.2979363e-06 8.3333157e-06 6.8195333e-06 6.74096e-06 -235.23684 0 707100 -235.23684 -235.23684 6.9467599e-07 5.3870777e-07 8.7855464e-07 6.6676555e-07 -235.23684 0 707119 -235.23684 -235.23684 1.5681557e-10 1.1004086e-09 2.8706038e-09 -3.5005657e-09 -235.23684 0 Loop time of 0.42702 on 1 procs for 1413 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 = -235.235354726 -235.236835534 -235.236835534 Force two-norm initial, final = 0.600855 3.36839e-11 Force max component initial, final = 0.532314 7.50612e-12 Final line search alpha, max atom move = 0.5 3.75306e-12 Iterations, force evaluations = 1413 2825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29615 | 0.29615 | 0.29615 | 0.0 | 69.35 Neigh | 0.044925 | 0.044925 | 0.044925 | 0.0 | 10.52 Comm | 0.021842 | 0.021842 | 0.021842 | 0.0 | 5.12 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.04 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.26 Other | | 0.06281 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 229 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707119 -235.20593 -235.20593 186.96454 128.03902 108.77299 324.0816 -235.20593 0 707200 -235.209 -235.209 -0.093757083 0.98514201 0.66531076 -1.931724 -235.209 0 707300 -235.20915 -235.20915 -0.9615026 6.399335 -3.5899463 -5.6938965 -235.20915 0 707400 -235.20917 -235.20917 4.1824673 5.2815123 3.5614317 3.7044577 -235.20917 0 707500 -235.20918 -235.20918 -0.52425692 -0.69737434 -1.0606947 0.18529825 -235.20918 0 707600 -235.20918 -235.20918 0.031640127 0.081729299 -0.0044265298 0.017617613 -235.20918 0 707700 -235.20918 -235.20918 -0.00071083619 0.00079622334 0.006015323 -0.0089440549 -235.20918 0 707800 -235.20918 -235.20918 0.0087273588 0.0054914897 0.018768809 0.0019217774 -235.20918 0 707900 -235.20918 -235.20918 0.0036820408 0.0041005244 -0.0012969692 0.008242567 -235.20918 0 707970 -235.20918 -235.20918 7.4173166e-05 0.0004827636 -0.0002210695 -3.9174603e-05 -235.20918 0 Loop time of 0.315218 on 1 procs for 851 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 = -235.205925873 -235.209178882 -235.209178882 Force two-norm initial, final = 0.790102 1.22282e-06 Force max component initial, final = 0.695188 1.03604e-06 Final line search alpha, max atom move = 1 1.03604e-06 Iterations, force evaluations = 851 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19447 | 0.19447 | 0.19447 | 0.0 | 61.69 Neigh | 0.06076 | 0.06076 | 0.06076 | 0.0 | 19.28 Comm | 0.017217 | 0.017217 | 0.017217 | 0.0 | 5.46 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.04 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.24 Other | | 0.04188 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 291 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707970 -235.19022 -235.19022 225.14623 187.26049 110.7083 377.46991 -235.19022 0 708000 -235.19498 -235.19498 -12.142252 1.0668219 -21.605509 -15.888069 -235.19498 0 708100 -235.19527 -235.19527 4.8761586 2.3011332 2.7133098 9.6140328 -235.19527 0 708200 -235.19529 -235.19529 -5.7529566 -7.260881 -6.9711087 -3.0268801 -235.19529 0 708300 -235.19531 -235.19531 -2.3133886 -0.42185794 -0.72859979 -5.789708 -235.19531 0 708400 -235.19541 -235.19541 -2.3720842 -3.7033072 -3.4631525 0.050206968 -235.19541 0 708500 -235.19554 -235.19554 -5.3225596 -3.9161819 -7.2871889 -4.7643082 -235.19554 0 708600 -235.19556 -235.19556 -0.33966582 -0.25269135 -0.40002659 -0.36627952 -235.19556 0 708700 -235.19556 -235.19556 0.12452757 0.24192375 -0.042984193 0.17464316 -235.19556 0 708800 -235.19556 -235.19556 -0.019170436 -0.015944677 -0.012390302 -0.029176328 -235.19556 0 708900 -235.19556 -235.19556 -0.010698859 -0.011351743 -0.0017181938 -0.019026642 -235.19556 0 709000 -235.19556 -235.19556 -0.0045662909 -0.0043282914 -0.0032860015 -0.00608458 -235.19556 0 709100 -235.19556 -235.19556 0.00035102859 -0.0035460474 0.0064045082 -0.001805375 -235.19556 0 709200 -235.19556 -235.19556 -0.0035503038 -0.0036374807 -0.0035351389 -0.0034782916 -235.19556 0 709300 -235.19556 -235.19556 1.4175685e-05 0.00014035783 -0.0001557301 5.7899327e-05 -235.19556 0 709331 -235.19556 -235.19556 3.902984e-05 0.00015078502 -0.00015034371 0.00011664821 -235.19556 0 Loop time of 0.586889 on 1 procs for 1361 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 = -235.190223399 -235.195561859 -235.195561859 Force two-norm initial, final = 0.944482 5.28044e-07 Force max component initial, final = 0.810022 3.23655e-07 Final line search alpha, max atom move = 1 3.23655e-07 Iterations, force evaluations = 1361 2721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31696 | 0.31696 | 0.31696 | 0.0 | 54.01 Neigh | 0.16624 | 0.16624 | 0.16624 | 0.0 | 28.33 Comm | 0.034216 | 0.034216 | 0.034216 | 0.0 | 5.83 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.04 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.21 Other | | 0.068 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 800 Dangerous builds = 691 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709331 -235.193 -235.193 149.80844 128.08272 84.489572 236.85303 -235.193 0 709400 -235.19427 -235.19427 -4.4452459 -5.5278903 -5.4630733 -2.3447742 -235.19427 0 709500 -235.19428 -235.19428 -1.5282984 -0.10986902 -0.15039465 -4.3246316 -235.19428 0 709600 -235.19429 -235.19429 2.7497637 1.6530796 1.6768164 4.919395 -235.19429 0 709700 -235.19435 -235.19435 -1.1674442 -0.80225162 -0.8066604 -1.8934205 -235.19435 0 709800 -235.19438 -235.19438 -0.1579677 -3.7426967 -0.29318116 3.5619747 -235.19438 0 709900 -235.19438 -235.19438 -0.014260833 -0.033118935 0.002026962 -0.011690527 -235.19438 0 710000 -235.19438 -235.19438 -0.15128615 -0.018008351 -0.35311689 -0.082733219 -235.19438 0 710100 -235.19438 -235.19438 -0.00010841147 -7.457873e-05 0.00068309479 -0.00093375047 -235.19438 0 710200 -235.19438 -235.19438 0.0051370033 0.0063040941 0.0073329258 0.0017739899 -235.19438 0 710300 -235.19438 -235.19438 0.0010297717 -0.00065045888 0.00036522028 0.0033745536 -235.19438 0 710400 -235.19438 -235.19438 1.0741904e-05 0.00017383083 0.0002567602 -0.00039836532 -235.19438 0 710500 -235.19438 -235.19438 -1.2759284e-05 -1.4220118e-05 -1.2783302e-05 -1.1274432e-05 -235.19438 0 710600 -235.19438 -235.19438 -7.1407856e-08 -8.7511886e-07 9.3854595e-08 5.670407e-07 -235.19438 0 710700 -235.19438 -235.19438 1.1403115e-07 1.0199462e-07 7.5728618e-08 1.6437022e-07 -235.19438 0 710715 -235.19438 -235.19438 2.1461216e-08 2.1853474e-08 1.4928916e-08 2.7601257e-08 -235.19438 0 Loop time of 0.533338 on 1 procs for 1384 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192996076 -235.194383918 -235.194383918 Force two-norm initial, final = 0.610449 8.32331e-11 Force max component initial, final = 0.508502 5.92527e-11 Final line search alpha, max atom move = 1 5.92527e-11 Iterations, force evaluations = 1384 2765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30733 | 0.30733 | 0.30733 | 0.0 | 57.62 Neigh | 0.1298 | 0.1298 | 0.1298 | 0.0 | 24.34 Comm | 0.029921 | 0.029921 | 0.029921 | 0.0 | 5.61 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.04 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.20 Other | | 0.06503 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 650 Dangerous builds = 569 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710715 -235.19374 -235.19374 75.796479 58.061195 52.051578 117.27666 -235.19374 0 710800 -235.19398 -235.19398 -0.73108985 -0.58354451 -0.62378968 -0.98593537 -235.19398 0 710900 -235.19399 -235.19399 0.33918693 -0.0036856516 0.32007474 0.7011717 -235.19399 0 711000 -235.19399 -235.19399 -0.23648401 -0.13006749 -0.29417216 -0.28521239 -235.19399 0 711100 -235.19399 -235.19399 0.016651532 0.015353022 0.026643742 0.0079578334 -235.19399 0 711190 -235.19399 -235.19399 0.0012729733 -0.0019003001 0.0012724263 0.0044467937 -235.19399 0 Loop time of 0.153406 on 1 procs for 475 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 = -235.193736827 -235.193994541 -235.193994541 Force two-norm initial, final = 0.303937 1.5234e-05 Force max component initial, final = 0.251839 9.54863e-06 Final line search alpha, max atom move = 1 9.54863e-06 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10631 | 0.10631 | 0.10631 | 0.0 | 69.30 Neigh | 0.016798 | 0.016798 | 0.016798 | 0.0 | 10.95 Comm | 0.0077682 | 0.0077682 | 0.0077682 | 0.0 | 5.06 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.04 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.25 Other | | 0.02209 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 76 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711190 -235.19354 -235.19354 47.433136 36.116484 32.476934 73.705989 -235.19354 0 711200 -235.1936 -235.1936 -18.384977 -7.4277263 -17.749046 -29.978159 -235.1936 0 711300 -235.19364 -235.19364 0.90337878 0.89150377 0.47403276 1.3445998 -235.19364 0 711400 -235.19364 -235.19364 -0.014864645 -0.013807425 -0.00063812793 -0.030148382 -235.19364 0 711500 -235.19364 -235.19364 0.016165682 0.010564392 0.022765445 0.015167208 -235.19364 0 711600 -235.19364 -235.19364 0.0086842095 0.0033166166 0.027506652 -0.0047706399 -235.19364 0 711700 -235.19364 -235.19364 0.010498662 0.012013119 0.013834427 0.0056484412 -235.19364 0 711775 -235.19364 -235.19364 -0.0056716235 -0.021025351 0.0063360631 -0.0023255826 -235.19364 0 Loop time of 0.187534 on 1 procs for 585 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 = -235.1935372 -235.193641955 -235.193641955 Force two-norm initial, final = 0.19061 5.53844e-05 Force max component initial, final = 0.158293 4.51582e-05 Final line search alpha, max atom move = 1 4.51582e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13211 | 0.13211 | 0.13211 | 0.0 | 70.44 Neigh | 0.017825 | 0.017825 | 0.017825 | 0.0 | 9.51 Comm | 0.0094039 | 0.0094039 | 0.0094039 | 0.0 | 5.01 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.04 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.27 Other | | 0.02761 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 96 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711775 -235.1935 -235.1935 17.205199 13.086063 11.834279 26.695255 -235.1935 0 711800 -235.19351 -235.19351 -1.5341168 -2.3130871 -1.4549097 -0.83435376 -235.19351 0 711900 -235.19351 -235.19351 0.099336635 0.18285897 -0.0085522968 0.12370323 -235.19351 0 712000 -235.19351 -235.19351 0.053970459 0.056811599 0.0010354154 0.10406436 -235.19351 0 712100 -235.19351 -235.19351 0.045948227 0.025205706 0.028953007 0.083685968 -235.19351 0 712200 -235.19351 -235.19351 0.0069811655 0.007493696 0.0067419573 0.0067078433 -235.19351 0 712300 -235.19351 -235.19351 0.0019343535 0.0010596678 0.0024052902 0.0023381026 -235.19351 0 712400 -235.19351 -235.19351 0.003144583 0.00081043891 0.0036347435 0.0049885667 -235.19351 0 712500 -235.19351 -235.19351 0.00027752471 0.00036773847 0.0001466867 0.00031814897 -235.19351 0 712502 -235.19351 -235.19351 -7.3519226e-06 -4.0152061e-05 3.6511147e-05 -1.8414854e-05 -235.19351 0 Loop time of 0.210474 on 1 procs for 727 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 = -235.193498026 -235.193511653 -235.193511653 Force two-norm initial, final = 0.0690981 2.94193e-07 Force max component initial, final = 0.0573352 8.71927e-08 Final line search alpha, max atom move = 0.5 4.35964e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16042 | 0.16042 | 0.16042 | 0.0 | 76.22 Neigh | 0.0055592 | 0.0055592 | 0.0055592 | 0.0 | 2.64 Comm | 0.0099936 | 0.0099936 | 0.0099936 | 0.0 | 4.75 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.06 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.28 Other | | 0.03378 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712502 -235.1936 -235.1936 -13.332782 -10.167042 -9.1827773 -20.648526 -235.1936 0 712600 -235.19361 -235.19361 -0.038966687 0.043617862 0.1707826 -0.33130053 -235.19361 0 712700 -235.19361 -235.19361 -0.0012762705 -0.010113535 0.025690612 -0.019405888 -235.19361 0 712800 -235.19361 -235.19361 2.004028e-05 0.0021491253 0.00027012007 -0.0023591245 -235.19361 0 712838 -235.19361 -235.19361 0.00082192186 0.00083043529 0.00072651108 0.00090881922 -235.19361 0 Loop time of 0.0993352 on 1 procs for 336 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193604847 -235.193613009 -235.193613009 Force two-norm initial, final = 0.0535097 3.16956e-06 Force max component initial, final = 0.0443492 1.95199e-06 Final line search alpha, max atom move = 1 1.95199e-06 Iterations, force evaluations = 336 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074883 | 0.074883 | 0.074883 | 0.0 | 75.38 Neigh | 0.0035782 | 0.0035782 | 0.0035782 | 0.0 | 3.60 Comm | 0.0046902 | 0.0046902 | 0.0046902 | 0.0 | 4.72 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.04 Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.26 Other | | 0.01588 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712838 -235.19385 -235.19385 -43.324885 -33.061113 -29.896908 -67.016635 -235.19385 0 712900 -235.19393 -235.19393 -0.36863259 -1.0921689 -1.050714 1.0369852 -235.19393 0 713000 -235.19394 -235.19394 -0.35668256 0.3209562 -1.0119988 -0.37900512 -235.19394 0 713100 -235.19394 -235.19394 0.2161427 0.069270617 -0.058049894 0.63720738 -235.19394 0 713200 -235.19394 -235.19394 -0.048380652 -0.058921349 -0.028434106 -0.057786501 -235.19394 0 713210 -235.19394 -235.19394 8.4791617e-05 -0.00076815576 0.00047314675 0.00054938386 -235.19394 0 Loop time of 0.144745 on 1 procs for 372 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 = -235.193851779 -235.193938819 -235.193938819 Force two-norm initial, final = 0.17379 5.66432e-06 Force max component initial, final = 0.143937 1.6497e-06 Final line search alpha, max atom move = 1 1.6497e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090159 | 0.090159 | 0.090159 | 0.0 | 62.29 Neigh | 0.026902 | 0.026902 | 0.026902 | 0.0 | 18.59 Comm | 0.0078349 | 0.0078349 | 0.0078349 | 0.0 | 5.41 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.04 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.23 Other | | 0.01946 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 112 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713210 -235.19412 -235.19412 -70.546562 -53.92027 -48.847722 -108.87169 -235.19412 0 713300 -235.19427 -235.19427 8.0412968 6.4237468 6.4372992 11.262844 -235.19427 0 713400 -235.1943 -235.1943 -6.2942746 -7.8811143 -7.7458301 -3.2558793 -235.1943 0 713500 -235.19432 -235.19432 -1.3656111 0.013668525 -0.056613957 -4.0538879 -235.19432 0 713600 -235.19432 -235.19432 2.2064682 1.2765415 1.3038252 4.039038 -235.19432 0 713700 -235.19435 -235.19435 0.17003871 0.077945628 0.082879503 0.349291 -235.19435 0 713800 -235.19435 -235.19435 0.063673423 0.12915912 0.0045250987 0.057336053 -235.19435 0 713900 -235.19435 -235.19435 0.026062032 0.077678363 0.0096888567 -0.0091811242 -235.19435 0 714000 -235.19435 -235.19435 0.01283709 0.060257172 -0.017060454 -0.0046854483 -235.19435 0 714100 -235.19435 -235.19435 0.0045812131 0.0030470639 0.018445679 -0.007749104 -235.19435 0 714200 -235.19435 -235.19435 0.0034767585 0.0058348947 -0.0071871009 0.011782482 -235.19435 0 714300 -235.19435 -235.19435 0.003253965 0.0075894396 0.00081918436 0.001353271 -235.19435 0 714400 -235.19435 -235.19435 -5.8473017e-05 -0.00085089231 -0.00075561644 0.0014310897 -235.19435 0 714442 -235.19435 -235.19435 0.0018836811 0.0014909817 0.0024482241 0.0017118376 -235.19435 0 Loop time of 0.574336 on 1 procs for 1232 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 = -235.194124946 -235.194351259 -235.194351259 Force two-norm initial, final = 0.282604 7.54525e-06 Force max component initial, final = 0.233818 5.2573e-06 Final line search alpha, max atom move = 1 5.2573e-06 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29443 | 0.29443 | 0.29443 | 0.0 | 51.27 Neigh | 0.17964 | 0.17964 | 0.17964 | 0.0 | 31.28 Comm | 0.034303 | 0.034303 | 0.034303 | 0.0 | 5.97 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.04 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.19 Other | | 0.06468 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 824 Dangerous builds = 768 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714442 -235.19425 -235.19425 -116.36138 -94.984774 -75.704424 -178.39494 -235.19425 0 714500 -235.195 -235.195 -3.0343884 -1.9623027 -2.0690363 -5.0718261 -235.195 0 714600 -235.19504 -235.19504 8.8590159 5.8091346 5.584352 15.183561 -235.19504 0 714700 -235.19506 -235.19506 0.092684737 0.50428358 -0.2723883 0.046158936 -235.19506 0 714800 -235.19506 -235.19506 0.003899765 -0.0011652068 0.0022128917 0.01065161 -235.19506 0 714900 -235.19506 -235.19506 0.053617853 -6.3849374e-05 0.076857807 0.084059602 -235.19506 0 715000 -235.19506 -235.19506 0.0021984123 -0.0072489066 0.0042265071 0.0096176362 -235.19506 0 715100 -235.19506 -235.19506 0.0052996719 0.020493143 -0.011641958 0.0070478311 -235.19506 0 715200 -235.19506 -235.19506 -0.00020822082 -0.00027030825 -0.00084061295 0.00048625874 -235.19506 0 715300 -235.19506 -235.19506 -3.6750458e-06 -5.697636e-06 -4.3281943e-06 -9.9930701e-07 -235.19506 0 715309 -235.19506 -235.19506 4.5935798e-06 4.9326238e-06 4.3788055e-06 4.4693101e-06 -235.19506 0 Loop time of 0.299357 on 1 procs for 867 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.194253219 -235.195056177 -235.195056177 Force two-norm initial, final = 0.466042 4.36608e-08 Force max component initial, final = 0.383091 1.05907e-08 Final line search alpha, max atom move = 0.5 5.29537e-09 Iterations, force evaluations = 867 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20624 | 0.20624 | 0.20624 | 0.0 | 68.89 Neigh | 0.032331 | 0.032331 | 0.032331 | 0.0 | 10.80 Comm | 0.015291 | 0.015291 | 0.015291 | 0.0 | 5.11 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.04 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.25 Other | | 0.04462 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 146 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715309 -235.20173 -235.20173 -211.47112 -183.12244 -106.80807 -344.48284 -235.20173 0 715400 -235.2059 -235.2059 5.2552455 9.3034552 8.2469637 -1.7846824 -235.2059 0 715500 -235.20598 -235.20598 -10.25546 -8.9352451 -9.1715716 -12.659565 -235.20598 0 715600 -235.20604 -235.20604 -3.840615 -8.5898196 -7.3903189 4.4582936 -235.20604 0 715700 -235.2061 -235.2061 3.3487359 5.887588 5.2276148 -1.068995 -235.2061 0 715800 -235.20613 -235.20613 -6.8790985 -5.9964557 -6.1536924 -8.4871474 -235.20613 0 715900 -235.20616 -235.20616 -2.7478176 -6.1400402 -5.2858282 3.1824155 -235.20616 0 716000 -235.20619 -235.20619 2.5493526 4.4296617 3.9425902 -0.72419405 -235.20619 0 716100 -235.20645 -235.20645 -10.092132 -7.4767948 -13.624867 -9.1747332 -235.20645 0 716200 -235.20648 -235.20648 -1.063072 -2.3553806 0.08889642 -0.92273194 -235.20648 0 716300 -235.20649 -235.20649 -0.7369962 -0.56730669 -1.0504828 -0.59319907 -235.20649 0 716400 -235.20649 -235.20649 0.032780417 -0.042308592 0.21641212 -0.075762281 -235.20649 0 716500 -235.20649 -235.20649 0.03257305 0.023741529 0.037140532 0.036837088 -235.20649 0 716600 -235.20649 -235.20649 0.0049013979 -0.0010778628 0.021938603 -0.0061565463 -235.20649 0 716700 -235.20649 -235.20649 0.014959644 0.01006073 0.017755649 0.017062552 -235.20649 0 716800 -235.20649 -235.20649 0.0014139389 -0.0044887938 -0.00018231166 0.0089129222 -235.20649 0 716900 -235.20649 -235.20649 0.0019884409 0.0061195234 -0.0012306649 0.0010764644 -235.20649 0 717000 -235.20649 -235.20649 -0.0035137145 -0.0042160309 -0.0027313925 -0.0035937202 -235.20649 0 717086 -235.20649 -235.20649 -7.8957125e-07 -0.00020061359 0.0002884963 -9.0251425e-05 -235.20649 0 Loop time of 0.839423 on 1 procs for 1777 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 = -235.201734203 -235.206486219 -235.206486219 Force two-norm initial, final = 0.876349 8.26153e-07 Force max component initial, final = 0.739607 6.1889e-07 Final line search alpha, max atom move = 1 6.1889e-07 Iterations, force evaluations = 1777 3553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41596 | 0.41596 | 0.41596 | 0.0 | 49.55 Neigh | 0.27922 | 0.27922 | 0.27922 | 0.0 | 33.26 Comm | 0.051091 | 0.051091 | 0.051091 | 0.0 | 6.09 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.04 Modify | 0.001538 | 0.001538 | 0.001538 | 0.0 | 0.18 Other | | 0.09132 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1302 Dangerous builds = 1149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717086 -235.2292 -235.2292 -198.7035 -147.41917 -110.94945 -337.74187 -235.2292 0 717100 -235.22988 -235.22988 56.353315 69.31987 66.550506 33.189569 -235.22988 0 717200 -235.2315 -235.2315 -35.57575 -30.433627 -31.231306 -45.062317 -235.2315 0 717300 -235.23208 -235.23208 -8.5853074 -20.224751 -17.795953 12.264783 -235.23208 0 717400 -235.23234 -235.23234 6.6864199 12.172546 10.970174 -3.0834604 -235.23234 0 717500 -235.23248 -235.23248 -11.620147 -9.9847652 -10.183155 -14.692521 -235.23248 0 717600 -235.23256 -235.23256 -3.8381376 -8.8054337 -7.8447832 5.1358041 -235.23256 0 717700 -235.23262 -235.23262 3.4618254 6.1702249 5.6119894 -1.3967382 -235.23262 0 717800 -235.23278 -235.23278 -7.1001368 -6.1951231 -6.2637162 -8.8415709 -235.23278 0 717900 -235.2329 -235.2329 -2.0413711 0.027173482 -0.30447614 -5.8468108 -235.2329 0 718000 -235.23297 -235.23297 -1.4166966 -1.8126787 -1.7267554 -0.71065572 -235.23297 0 718100 -235.23297 -235.23297 1.8052328 0.99558078 1.091446 3.3286717 -235.23297 0 718200 -235.23298 -235.23298 0.025021237 0.04996734 -0.10337635 0.12847272 -235.23298 0 718300 -235.23298 -235.23298 0.064118066 0.10376381 0.063483716 0.025106673 -235.23298 0 718400 -235.23298 -235.23298 0.01257205 -0.020562725 0.040804953 0.017473923 -235.23298 0 718482 -235.23298 -235.23298 0.0055093599 0.0042021677 -0.0013529134 0.013678825 -235.23298 0 Loop time of 0.744351 on 1 procs for 1396 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.229196104 -235.232975967 -235.232975967 Force two-norm initial, final = 0.833253 4.12862e-05 Force max component initial, final = 0.724811 2.93596e-05 Final line search alpha, max atom move = 1 2.93596e-05 Iterations, force evaluations = 1396 2792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33224 | 0.33224 | 0.33224 | 0.0 | 44.63 Neigh | 0.2941 | 0.2941 | 0.2941 | 0.0 | 39.51 Comm | 0.045847 | 0.045847 | 0.045847 | 0.0 | 6.16 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.03 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.16 Other | | 0.07075 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1464 Dangerous builds = 1296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718482 -235.26196 -235.26196 -152.00427 -93.670187 -103.42867 -258.91395 -235.26196 0 718500 -235.26266 -235.26266 27.835129 26.648482 26.28058 30.576326 -235.26266 0 718600 -235.26335 -235.26335 3.585347 6.1586995 5.9441176 -1.346776 -235.26335 0 718700 -235.2634 -235.2634 -6.7784579 -5.949143 -5.9181915 -8.4680392 -235.2634 0 718800 -235.26342 -235.26342 -2.0976863 -4.8400656 -4.6284269 3.1754337 -235.26342 0 718900 -235.26346 -235.26346 -4.413697 -3.7824372 -3.7716661 -5.6869877 -235.26346 0 719000 -235.26347 -235.26347 -1.7915626 -3.7809093 -3.6291684 2.0353898 -235.26347 0 719100 -235.26348 -235.26348 2.4076535 3.4446002 3.3409493 0.43741105 -235.26348 0 719200 -235.26349 -235.26349 -3.0527767 -2.4741928 -2.4751327 -4.2090047 -235.26349 0 719300 -235.2635 -235.2635 -1.3948557 -2.9763748 -2.8582589 1.6500667 -235.2635 0 719400 -235.26351 -235.26351 2.8560179 3.538561 3.4547403 1.5747523 -235.26351 0 719500 -235.26352 -235.26352 -2.6835594 -1.8948053 -1.9121481 -4.2437247 -235.26352 0 719600 -235.26359 -235.26359 0.7236932 1.8698544 1.7939054 -1.4926802 -235.26359 0 719700 -235.2636 -235.2636 0.46790267 0.31042749 0.3128502 0.78043034 -235.2636 0 719800 -235.26361 -235.26361 -0.0049010541 -0.0026361439 0.052217827 -0.064284845 -235.26361 0 719900 -235.26361 -235.26361 -0.0022881927 -0.0017235808 -0.0011394939 -0.0040015033 -235.26361 0 720000 -235.26361 -235.26361 8.3268649e-05 3.5165862e-05 -0.00052979938 0.00074443947 -235.26361 0 720097 -235.26361 -235.26361 5.2296512e-08 -7.2756558e-07 1.5277127e-06 -6.432576e-07 -235.26361 0 Loop time of 0.984519 on 1 procs for 1615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.261964592 -235.263610741 -235.263610741 Force two-norm initial, final = 0.635243 4.07978e-09 Force max component initial, final = 0.555419 3.27661e-09 Final line search alpha, max atom move = 1 3.27661e-09 Iterations, force evaluations = 1615 3229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41204 | 0.41204 | 0.41204 | 0.0 | 41.85 Neigh | 0.41466 | 0.41466 | 0.41466 | 0.0 | 42.12 Comm | 0.064312 | 0.064312 | 0.064312 | 0.0 | 6.53 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0015531 | 0.0015531 | 0.0015531 | 0.0 | 0.16 Other | | 0.09171 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1968 Dangerous builds = 1810 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720097 -235.28831 -235.28831 -140.98063 -89.211122 -111.21676 -222.514 -235.28831 0 720100 -235.28844 -235.28844 -41.996702 -42.392369 -44.706585 -38.89115 -235.28844 0 720200 -235.28918 -235.28918 4.9794857 3.8193529 3.7214486 7.3976554 -235.28918 0 720300 -235.28926 -235.28926 -9.8037244 -20.734348 -19.227714 10.550888 -235.28926 0 720400 -235.28932 -235.28932 -2.5827189 -2.5140427 -6.7130233 1.4789094 -235.28932 0 720500 -235.28933 -235.28933 0.23365651 0.29983543 0.4804872 -0.079353117 -235.28933 0 720600 -235.28933 -235.28933 0.065457896 -0.072255227 0.12733953 0.14128939 -235.28933 0 720700 -235.28933 -235.28933 -0.088811405 -0.044110187 -0.20637699 -0.015947039 -235.28933 0 720800 -235.28933 -235.28933 -0.00086260507 -0.00067539782 0.0018231673 -0.0037355847 -235.28933 0 720900 -235.28933 -235.28933 -0.0056683239 -0.005982164 -0.016282129 0.0052593208 -235.28933 0 721000 -235.28933 -235.28933 -0.0015159502 -0.0036872765 -0.00072636933 -0.00013420479 -235.28933 0 721021 -235.28933 -235.28933 0.0016484123 0.0020045349 0.0017829893 0.0011577127 -235.28933 0 Loop time of 0.394822 on 1 procs for 924 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 = -235.288307775 -235.289329733 -235.289329733 Force two-norm initial, final = 0.569287 7.31368e-06 Force max component initial, final = 0.477201 4.29689e-06 Final line search alpha, max atom move = 1 4.29689e-06 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23115 | 0.23115 | 0.23115 | 0.0 | 58.55 Neigh | 0.090503 | 0.090503 | 0.090503 | 0.0 | 22.92 Comm | 0.022565 | 0.022565 | 0.022565 | 0.0 | 5.72 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.04 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.21 Other | | 0.04961 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 466 Dangerous builds = 422 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721021 -235.30613 -235.30613 -142.21156 -94.747674 -116.69666 -215.19035 -235.30613 0 721100 -235.30671 -235.30671 -3.1895383 -10.566845 -11.04771 12.045941 -235.30671 0 721200 -235.30705 -235.30705 11.736106 14.478113 14.655154 6.0750508 -235.30705 0 721300 -235.3071 -235.3071 0.0432965 0.20972883 0.045635646 -0.12547498 -235.3071 0 721400 -235.30711 -235.30711 0.67593039 0.93730094 0.89867038 0.19181984 -235.30711 0 721500 -235.30711 -235.30711 0.21289966 0.12230412 0.42334938 0.093045474 -235.30711 0 721600 -235.30711 -235.30711 -0.030018251 -0.039586634 -0.039903736 -0.010564384 -235.30711 0 721700 -235.30711 -235.30711 -0.021508909 -0.040416731 -0.042539178 0.018429183 -235.30711 0 721800 -235.30711 -235.30711 -0.0088115058 -0.0018982836 -0.015522707 -0.009013527 -235.30711 0 721900 -235.30711 -235.30711 3.1233166e-05 0.00013312169 5.4995526e-05 -9.4417713e-05 -235.30711 0 722000 -235.30711 -235.30711 0.00071166758 0.00058068788 0.00080913181 0.00074518305 -235.30711 0 722100 -235.30711 -235.30711 -9.1467349e-07 -8.8729391e-06 4.8714345e-06 1.2574842e-06 -235.30711 0 722200 -235.30711 -235.30711 -1.5346157e-06 -2.7921275e-06 3.2515604e-07 -2.1368757e-06 -235.30711 0 722300 -235.30711 -235.30711 -2.3072671e-06 -2.5262282e-06 -1.8459232e-06 -2.5496501e-06 -235.30711 0 722400 -235.30711 -235.30711 -1.0507772e-08 6.2967218e-08 -1.9546162e-07 1.0097109e-07 -235.30711 0 722500 -235.30711 -235.30711 -5.4851607e-08 -3.484871e-08 -8.4087885e-08 -4.5618227e-08 -235.30711 0 722515 -235.30711 -235.30711 3.5895203e-09 7.0706211e-09 -1.0843832e-09 4.7823229e-09 -235.30711 0 Loop time of 0.502477 on 1 procs for 1494 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 = -235.306126425 -235.307109612 -235.307109612 Force two-norm initial, final = 0.564951 1.85972e-11 Force max component initial, final = 0.461378 1.51529e-11 Final line search alpha, max atom move = 1 1.51529e-11 Iterations, force evaluations = 1494 2987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32263 | 0.32263 | 0.32263 | 0.0 | 64.21 Neigh | 0.081839 | 0.081839 | 0.081839 | 0.0 | 16.29 Comm | 0.027277 | 0.027277 | 0.027277 | 0.0 | 5.43 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.05 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.25 Other | | 0.06926 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 410 Dangerous builds = 368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722515 -235.31673 -235.31673 -148.11644 -98.467551 -117.68302 -228.19874 -235.31673 0 722600 -235.31784 -235.31784 4.011272 7.0613792 7.4130699 -2.4406332 -235.31784 0 722700 -235.31791 -235.31791 -8.2553154 -7.3140515 -7.1794854 -10.272409 -235.31791 0 722800 -235.31795 -235.31795 -2.6061006 -5.6218922 -5.9918093 3.7953996 -235.31795 0 722900 -235.31798 -235.31798 1.7642987 3.4257736 3.6270536 -1.7599309 -235.31798 0 723000 -235.31801 -235.31801 -4.3922454 -3.7009467 -3.6021194 -5.8736701 -235.31801 0 723100 -235.31802 -235.31802 -1.9145759 -3.9010874 -4.1565883 2.3139481 -235.31802 0 723200 -235.31804 -235.31804 2.3027961 3.4263105 3.5647653 -0.082687404 -235.31804 0 723300 -235.31817 -235.31817 3.5528347 4.9639251 7.7978332 -2.1032541 -235.31817 0 723400 -235.31819 -235.31819 -0.86791552 -1.2264453 -0.93449431 -0.44280693 -235.31819 0 723500 -235.31819 -235.31819 -0.048867023 -0.009611806 -0.0015411984 -0.13544807 -235.31819 0 723600 -235.31819 -235.31819 0.021988378 0.029207517 0.023857546 0.012900072 -235.31819 0 723607 -235.31819 -235.31819 0.0015917735 0.0021621495 0.0027669331 -0.00015376195 -235.31819 0 Loop time of 0.62214 on 1 procs for 1092 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.316726274 -235.318192463 -235.318192463 Force two-norm initial, final = 0.592336 2.51024e-05 Force max component initial, final = 0.489137 6.22471e-06 Final line search alpha, max atom move = 1 6.22471e-06 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25044 | 0.25044 | 0.25044 | 0.0 | 40.26 Neigh | 0.27451 | 0.27451 | 0.27451 | 0.0 | 44.12 Comm | 0.04157 | 0.04157 | 0.04157 | 0.0 | 6.68 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.14 Other | | 0.05457 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1458 Dangerous builds = 1373 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723607 -235.32392 -235.32392 -142.28434 -88.00348 -104.29517 -234.55437 -235.32392 0 723700 -235.32611 -235.32611 -2.3617091 -7.3609757 -8.4352753 8.7111236 -235.32611 0 723800 -235.32621 -235.32621 -3.5383984 -3.0265444 -2.9175099 -4.6711409 -235.32621 0 723900 -235.32622 -235.32622 -1.2224754 -2.3989804 -2.6531211 1.3846753 -235.32622 0 724000 -235.32626 -235.32626 -3.2385069 -7.3681549 -8.2582826 5.9109167 -235.32626 0 724100 -235.32628 -235.32628 0.71915493 -0.27438037 -0.42003113 2.8518763 -235.32628 0 724200 -235.32629 -235.32629 4.0937922 6.3641888 3.0306554 2.8865324 -235.32629 0 724300 -235.32629 -235.32629 0.37073667 0.46169793 0.36286663 0.28764544 -235.32629 0 724400 -235.32629 -235.32629 0.0071113252 0.011484148 0.0069384306 0.0029113974 -235.32629 0 724500 -235.32629 -235.32629 0.045293213 0.056363181 0.082668761 -0.0031523018 -235.32629 0 724600 -235.32629 -235.32629 0.015387187 0.0098937983 0.012208765 0.024058998 -235.32629 0 724700 -235.32629 -235.32629 0.01862662 0.018767308 0.018275802 0.018836749 -235.32629 0 724800 -235.32629 -235.32629 -0.00052120076 -0.00046927911 -0.00058802119 -0.00050630198 -235.32629 0 724900 -235.32629 -235.32629 -9.7498119e-07 0.00012041447 -7.5873762e-05 -4.7465652e-05 -235.32629 0 725000 -235.32629 -235.32629 2.2457452e-05 3.1251e-05 1.3170551e-05 2.2950806e-05 -235.32629 0 725043 -235.32629 -235.32629 -6.7443312e-08 2.3983645e-07 4.4447165e-07 -8.8663804e-07 -235.32629 0 Loop time of 0.619549 on 1 procs for 1436 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 = -235.323917632 -235.326288844 -235.326288844 Force two-norm initial, final = 0.585656 3.34054e-09 Force max component initial, final = 0.5026 1.90024e-09 Final line search alpha, max atom move = 0.5 9.50121e-10 Iterations, force evaluations = 1436 2872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34804 | 0.34804 | 0.34804 | 0.0 | 56.18 Neigh | 0.15585 | 0.15585 | 0.15585 | 0.0 | 25.16 Comm | 0.035758 | 0.035758 | 0.035758 | 0.0 | 5.77 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.03 Modify | 0.0013402 | 0.0013402 | 0.0013402 | 0.0 | 0.22 Other | | 0.07834 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 726 Dangerous builds = 619 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725043 -235.33167 -235.33167 -129.76565 -71.595221 -93.488492 -224.21325 -235.33167 0 725100 -235.33266 -235.33266 -42.236585 -50.613881 -53.985411 -22.110463 -235.33266 0 725200 -235.33347 -235.33347 -17.491434 -8.3238807 -4.846448 -39.303973 -235.33347 0 725300 -235.33391 -235.33391 15.478584 10.112707 7.8342273 28.488817 -235.33391 0 725400 -235.33419 -235.33419 -18.907239 -20.977066 -22.051589 -13.693062 -235.33419 0 725500 -235.33435 -235.33435 -8.0158865 -3.8961253 -2.0272025 -18.124332 -235.33435 0 725600 -235.33447 -235.33447 8.00625 5.0079031 3.5742647 15.436582 -235.33447 0 725700 -235.33455 -235.33455 -11.01783 -13.103751 -14.182857 -5.7668823 -235.33455 0 725800 -235.33464 -235.33464 -8.4215974 -7.5681116 -7.1813741 -10.515307 -235.33464 0 725900 -235.33468 -235.33468 -3.3723648 -6.1903847 -7.6406979 3.7139882 -235.33468 0 726000 -235.33472 -235.33472 2.746143 4.2511017 5.0241182 -1.036791 -235.33472 0 726100 -235.33475 -235.33475 -6.3322202 -5.7453542 -5.4698151 -7.7814914 -235.33475 0 726200 -235.33478 -235.33478 -2.4027547 -4.4954784 -5.5974737 2.8846881 -235.33478 0 726300 -235.3348 -235.3348 2.2381961 3.5027905 4.1676115 -0.95581372 -235.3348 0 726400 -235.33482 -235.33482 -4.9673428 -4.4276766 -4.1639313 -6.3104203 -235.33482 0 726500 -235.33483 -235.33483 -1.9234941 -3.5820799 -4.4716899 2.2832877 -235.33483 0 726600 -235.33485 -235.33485 2.1918264 3.2171298 3.7670478 -0.40869827 -235.33485 0 726700 -235.33486 -235.33486 -4.1706871 -3.6814516 -3.4354344 -5.3951753 -235.33486 0 726800 -235.33487 -235.33487 -1.7918413 -3.2427685 -4.0294275 1.8966722 -235.33487 0 726900 -235.33488 -235.33488 2.1965239 3.0286338 3.4807707 0.080167182 -235.33488 0 727000 -235.3349 -235.3349 -3.4875188 -3.0310141 -2.7971609 -4.6343813 -235.3349 0 727100 -235.3349 -235.3349 -1.523002 -2.8213355 -3.5304794 1.7828088 -235.3349 0 727200 -235.33491 -235.33491 2.3189257 3.0146892 3.3970651 0.54502299 -235.33491 0 727300 -235.33492 -235.33492 -2.8840523 -2.448872 -2.2224145 -3.9808703 -235.33492 0 727400 -235.33493 -235.33493 -1.3116982 -2.4820878 -3.1251165 1.6721098 -235.33493 0 727500 -235.33494 -235.33494 2.5085159 3.093756 3.4189203 1.0128714 -235.33494 0 727600 -235.33494 -235.33494 -2.6351621 -2.1560466 -1.9029499 -3.8464898 -235.33494 0 727700 -235.33495 -235.33495 -1.2647262 -2.3156786 -2.8963896 1.4178895 -235.33495 0 727800 -235.33496 -235.33496 2.7287061 3.1950746 3.4574553 1.5335885 -235.33496 0 727900 -235.33497 -235.33497 -1.1039493 -5.7886406 -8.3763762 10.853169 -235.33497 0 728000 -235.33509 -235.33509 -5.3489535 -7.3772825 -7.1872301 -1.482348 -235.33509 0 728100 -235.33511 -235.33511 -4.1381134 -1.9438927 -5.6114449 -4.8590027 -235.33511 0 728200 -235.33511 -235.33511 -0.056032833 -0.10456815 0.0097053469 -0.073235693 -235.33511 0 728300 -235.33511 -235.33511 0.20006396 0.095561013 0.24714508 0.25748578 -235.33511 0 728400 -235.33511 -235.33511 0.0029747862 0.013604716 0.0058053332 -0.010485691 -235.33511 0 728415 -235.33511 -235.33511 -1.0299362e-05 -0.00010953849 -1.8980596e-05 9.7620995e-05 -235.33511 0 Loop time of 2.09965 on 1 procs for 3372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.331674516 -235.335110251 -235.335110251 Force two-norm initial, final = 0.548072 1.11862e-06 Force max component initial, final = 0.480254 2.34439e-07 Final line search alpha, max atom move = 0.5 1.1722e-07 Iterations, force evaluations = 3372 6744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78886 | 0.78886 | 0.78886 | 0.0 | 37.57 Neigh | 0.99252 | 0.99252 | 0.99252 | 0.0 | 47.27 Comm | 0.14002 | 0.14002 | 0.14002 | 0.0 | 6.67 Output | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.02 Modify | 0.0027609 | 0.0027609 | 0.0027609 | 0.0 | 0.13 Other | | 0.175 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 4922 Dangerous builds = 4411 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728415 -235.34364 -235.34364 -59.142202 -24.200503 -44.784253 -108.44185 -235.34364 0 728500 -235.34431 -235.34431 -10.435748 -5.3703385 -2.0586057 -23.878299 -235.34431 0 728600 -235.34449 -235.34449 7.8972392 4.7457503 2.357798 16.588169 -235.34449 0 728700 -235.34456 -235.34456 -9.6582607 -11.342536 -12.649817 -4.9824292 -235.34456 0 728800 -235.34461 -235.34461 -6.3258598 -5.8340606 -5.4681434 -7.6753753 -235.34461 0 728900 -235.34463 -235.34463 -1.9643956 -3.5365817 -4.7949643 2.4383592 -235.34463 0 729000 -235.34465 -235.34465 2.167275 3.0008679 3.6503572 -0.14939989 -235.34465 0 729100 -235.34466 -235.34466 -3.334563 -2.938874 -2.6242661 -4.4405488 -235.34466 0 729200 -235.34467 -235.34467 -1.3120043 -2.3859595 -3.2609295 1.7108761 -235.34467 0 729300 -235.34467 -235.34467 2.6543397 3.1158367 3.4815177 1.3656648 -235.34467 0 729400 -235.34468 -235.34468 -2.4273324 -1.8974687 -1.4645918 -3.9199367 -235.34468 0 729500 -235.34473 -235.34473 2.3884061 2.302138 2.2368382 2.6262421 -235.34473 0 729600 -235.34474 -235.34474 -0.050276734 -0.02599124 -0.027230734 -0.097608228 -235.34474 0 729700 -235.34474 -235.34474 0.0091773068 -0.10823437 -0.0051919311 0.14095822 -235.34474 0 729800 -235.34474 -235.34474 0.0043504432 0.0021062501 0.0051216891 0.0058233906 -235.34474 0 729848 -235.34474 -235.34474 -0.0045657351 -0.013883256 0.0069363127 -0.0067502623 -235.34474 0 Loop time of 0.808877 on 1 procs for 1433 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.343640445 -235.344744765 -235.344744765 Force two-norm initial, final = 0.263148 3.65372e-05 Force max component initial, final = 0.232162 2.97081e-05 Final line search alpha, max atom move = 1 2.97081e-05 Iterations, force evaluations = 1433 2865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33088 | 0.33088 | 0.33088 | 0.0 | 40.91 Neigh | 0.35067 | 0.35067 | 0.35067 | 0.0 | 43.35 Comm | 0.053084 | 0.053084 | 0.053084 | 0.0 | 6.56 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.03 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.14 Other | | 0.07292 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1766 Dangerous builds = 1574 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729848 -235.34623 -235.34623 56.589011 45.205315 37.6499 86.911818 -235.34623 0 729900 -235.34638 -235.34638 -0.61667728 -0.85343086 -1.186031 0.18942997 -235.34638 0 730000 -235.34639 -235.34639 0.17660457 0.76786294 -0.59284871 0.35479948 -235.34639 0 730100 -235.34639 -235.34639 -0.029455184 -0.033056626 -0.010668111 -0.044640815 -235.34639 0 730200 -235.34639 -235.34639 -0.00048475475 -0.017673147 0.0055144012 0.010704482 -235.34639 0 730300 -235.34639 -235.34639 -0.00074462161 -0.00069252574 -0.00024952505 -0.001291814 -235.34639 0 730400 -235.34639 -235.34639 -9.3797991e-06 0.00010072559 -8.2334614e-05 -4.6530374e-05 -235.34639 0 730421 -235.34639 -235.34639 1.2997205e-05 1.3756756e-05 2.3965539e-05 1.2693189e-06 -235.34639 0 Loop time of 0.1764 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.346233526 -235.346392033 -235.346392033 Force two-norm initial, final = 0.22524 1.18966e-07 Force max component initial, final = 0.186028 5.13028e-08 Final line search alpha, max atom move = 1 5.13028e-08 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12511 | 0.12511 | 0.12511 | 0.0 | 70.92 Neigh | 0.014615 | 0.014615 | 0.014615 | 0.0 | 8.29 Comm | 0.0091333 | 0.0091333 | 0.0091333 | 0.0 | 5.18 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.05 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.27 Other | | 0.02698 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 63 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730421 -235.33902 -235.33902 151.04609 107.45283 90.718218 254.96721 -235.33902 0 730500 -235.34108 -235.34108 4.7576389 6.6919433 7.8091743 -0.22820089 -235.34108 0 730600 -235.34115 -235.34115 -9.2096939 -8.5883895 -8.1430444 -10.897648 -235.34115 0 730700 -235.34119 -235.34119 -4.2477103 -7.3024569 -9.015263 3.5745889 -235.34119 0 730800 -235.34124 -235.34124 5.3232114 5.9903567 6.3385122 3.6407652 -235.34124 0 730900 -235.34126 -235.34126 -5.9733332 -5.5229783 -5.2116649 -7.1853563 -235.34126 0 731000 -235.34129 -235.34129 -2.3851153 -4.3519618 -5.4288545 2.6254704 -235.34129 0 731100 -235.34131 -235.34131 2.2035957 3.2976882 3.89739 -0.58429113 -235.34131 0 731200 -235.34151 -235.34151 -5.6369027 -3.6471608 -3.4536873 -9.80986 -235.34151 0 731300 -235.34152 -235.34152 0.033132439 -0.044111218 -0.087497167 0.2310057 -235.34152 0 731400 -235.34152 -235.34152 0.85940139 0.58597322 0.91518728 1.0770437 -235.34152 0 731500 -235.34152 -235.34152 -0.45650241 -0.40988964 -0.61059848 -0.34901911 -235.34152 0 731595 -235.34152 -235.34152 -0.0024959819 -0.0016937753 -0.0035424209 -0.0022517495 -235.34152 0 Loop time of 0.666507 on 1 procs for 1174 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 = -235.339016445 -235.341524481 -235.341524481 Force two-norm initial, final = 0.629434 1.25122e-05 Force max component initial, final = 0.545804 7.58569e-06 Final line search alpha, max atom move = 1 7.58569e-06 Iterations, force evaluations = 1174 2347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28891 | 0.28891 | 0.28891 | 0.0 | 43.35 Neigh | 0.2676 | 0.2676 | 0.2676 | 0.0 | 40.15 Comm | 0.043307 | 0.043307 | 0.043307 | 0.0 | 6.50 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.15 Other | | 0.06551 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1307 Dangerous builds = 1156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731595 -235.33239 -235.33239 178.18887 129.74232 108.05749 296.7668 -235.33239 0 731600 -235.33446 -235.33446 105.68252 131.04761 122.33198 63.66798 -235.33446 0 731700 -235.33514 -235.33514 -0.68914911 -2.2491689 -2.9649411 3.1466627 -235.33514 0 731800 -235.33525 -235.33525 -1.3179468 -5.4763423 -9.5242302 11.046732 -235.33525 0 731900 -235.33528 -235.33528 0.76476533 0.60550538 0.52561266 1.1631779 -235.33528 0 732000 -235.33528 -235.33528 -0.10170342 -0.23646055 -0.062911734 -0.0057379604 -235.33528 0 732100 -235.33528 -235.33528 -0.051115903 0.070569109 -0.34574133 0.12182451 -235.33528 0 732200 -235.33528 -235.33528 -0.0057354219 -0.00049701423 -0.003913933 -0.012795318 -235.33528 0 732300 -235.33528 -235.33528 -0.012036963 -0.024264021 -0.0046569446 -0.0071899243 -235.33528 0 732400 -235.33528 -235.33528 -0.015573369 -0.014955786 -0.01308195 -0.018682372 -235.33528 0 732500 -235.33528 -235.33528 -0.00019307088 -0.0012397258 -0.0013893161 0.0020498293 -235.33528 0 732600 -235.33528 -235.33528 0.00092944664 0.00095009794 0.00089745257 0.00094078941 -235.33528 0 732700 -235.33528 -235.33528 -0.00016988151 -0.00017422129 -0.00016147518 -0.00017394807 -235.33528 0 732749 -235.33528 -235.33528 -4.4471757e-06 -1.1955378e-06 -7.7134605e-06 -4.4325288e-06 -235.33528 0 Loop time of 0.433272 on 1 procs for 1154 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.332386634 -235.335281244 -235.335281244 Force two-norm initial, final = 0.737974 2.31903e-08 Force max component initial, final = 0.63553 1.65244e-08 Final line search alpha, max atom move = 1 1.65244e-08 Iterations, force evaluations = 1154 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27674 | 0.27674 | 0.27674 | 0.0 | 63.87 Neigh | 0.071184 | 0.071184 | 0.071184 | 0.0 | 16.43 Comm | 0.023492 | 0.023492 | 0.023492 | 0.0 | 5.42 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.04 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.24 Other | | 0.06063 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 346 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732749 -235.32282 -235.32282 149.10388 100.98673 101.32404 245.00088 -235.32282 0 732800 -235.32399 -235.32399 -10.84323 -9.9265421 -9.5010497 -13.1021 -235.32399 0 732900 -235.32405 -235.32405 -4.1421821 -7.7077186 -8.9120776 4.1932497 -235.32405 0 733000 -235.32409 -235.32409 2.9869187 4.5253447 5.0386271 -0.60321564 -235.32409 0 733100 -235.32412 -235.32412 -3.2991966 -4.5840578 -4.9895311 -0.32400093 -235.32412 0 733200 -235.3243 -235.3243 -7.4806762 -10.952009 -10.754174 -0.73584554 -235.3243 0 733300 -235.32431 -235.32431 -0.75883206 -0.83162125 -0.86786925 -0.57700568 -235.32431 0 733400 -235.32431 -235.32431 0.2678132 0.67181946 0.014087622 0.11753251 -235.32431 0 733500 -235.32431 -235.32431 0.0071893133 0.0012450971 -0.0057739167 0.02609676 -235.32431 0 733600 -235.32431 -235.32431 -0.00017747204 -0.009615462 0.0013384773 0.0077445685 -235.32431 0 733669 -235.32431 -235.32431 0.0006073923 -0.0012989956 -0.0041878519 0.0073090244 -235.32431 0 Loop time of 0.468635 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322819181 -235.324306326 -235.324306326 Force two-norm initial, final = 0.612214 2.11732e-05 Force max component initial, final = 0.524886 1.5658e-05 Final line search alpha, max atom move = 1 1.5658e-05 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23223 | 0.23223 | 0.23223 | 0.0 | 49.55 Neigh | 0.15563 | 0.15563 | 0.15563 | 0.0 | 33.21 Comm | 0.028446 | 0.028446 | 0.028446 | 0.0 | 6.07 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.18 Other | | 0.05134 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 732 Dangerous builds = 638 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733669 -235.30061 -235.30061 104.51601 50.326821 57.336715 205.8845 -235.30061 0 733700 -235.30194 -235.30194 6.6954965 -6.1196509 0.60506592 25.601074 -235.30194 0 733800 -235.30205 -235.30205 -10.802679 -13.157142 -13.670988 -5.5799073 -235.30205 0 733900 -235.30211 -235.30211 -3.7334459 -1.5436071 -0.84458773 -8.812143 -235.30211 0 734000 -235.30214 -235.30214 3.9605893 2.2446773 1.7288912 7.9081994 -235.30214 0 734100 -235.30225 -235.30225 1.4606725 2.1260968 2.2799816 -0.024060889 -235.30225 0 734200 -235.30228 -235.30228 -7.8972559 -4.5706019 -12.133272 -6.9878942 -235.30228 0 734300 -235.30229 -235.30229 -0.01707589 -0.03178825 -0.040461161 0.021021741 -235.30229 0 734400 -235.30229 -235.30229 0.015409975 0.016243648 0.024310027 0.0056762496 -235.30229 0 734500 -235.30229 -235.30229 0.013999212 0.0080514393 0.017811507 0.01613469 -235.30229 0 734600 -235.30229 -235.30229 0.026012519 0.017072363 0.019329853 0.04163534 -235.30229 0 734700 -235.30229 -235.30229 0.027702211 0.0080596609 0.028529513 0.046517461 -235.30229 0 734800 -235.30229 -235.30229 -0.00020278489 7.441261e-05 -0.0011089432 0.00042617594 -235.30229 0 734900 -235.30229 -235.30229 0.0033213902 0.0028348311 0.0025591971 0.0045701425 -235.30229 0 734907 -235.30229 -235.30229 -7.8244734e-05 0.0017411081 -0.0012823527 -0.00069348965 -235.30229 0 Loop time of 0.511785 on 1 procs for 1238 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.300613035 -235.302288635 -235.302288635 Force two-norm initial, final = 0.4785 4.95538e-06 Force max component initial, final = 0.441216 3.73305e-06 Final line search alpha, max atom move = 1 3.73305e-06 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27202 | 0.27202 | 0.27202 | 0.0 | 53.15 Neigh | 0.14917 | 0.14917 | 0.14917 | 0.0 | 29.15 Comm | 0.03032 | 0.03032 | 0.03032 | 0.0 | 5.92 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.04 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.21 Other | | 0.05899 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 756 Dangerous builds = 663 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734907 -235.2783 -235.2783 117.76546 67.279467 87.272238 198.74467 -235.2783 0 735000 -235.27894 -235.27894 5.3392486 2.9710445 2.6186195 10.428082 -235.27894 0 735100 -235.27897 -235.27897 -6.6444 -8.1810449 -8.2776583 -3.4744967 -235.27897 0 735200 -235.27899 -235.27899 -2.8216816 -0.97285305 -0.71404888 -6.7781429 -235.27899 0 735300 -235.27901 -235.27901 2.996198 1.7262834 1.5453142 5.7169964 -235.27901 0 735400 -235.27902 -235.27902 -3.8575139 -4.7282517 -4.7761867 -2.0681033 -235.27902 0 735500 -235.27903 -235.27903 -1.3438128 -0.081903837 0.084407583 -4.0339422 -235.27903 0 735600 -235.27904 -235.27904 2.4268405 1.5046709 1.3721117 4.4037388 -235.27904 0 735700 -235.27905 -235.27905 -2.1587429 -2.7961895 -2.8385666 -0.84147262 -235.27905 0 735800 -235.2791 -235.2791 0.46017589 0.044221964 -0.010213891 1.3465196 -235.2791 0 735900 -235.27912 -235.27912 -2.1711401 -3.3598595 -1.1510826 -2.0024781 -235.27912 0 736000 -235.27912 -235.27912 -0.027528037 0.0065121254 -7.8744987e-05 -0.08901749 -235.27912 0 736100 -235.27912 -235.27912 0.026825759 0.039756023 0.052378389 -0.011657135 -235.27912 0 736200 -235.27912 -235.27912 0.048005815 0.035095843 0.043300116 0.065621488 -235.27912 0 736300 -235.27912 -235.27912 0.02305911 0.023100484 0.017909636 0.028167208 -235.27912 0 736400 -235.27912 -235.27912 -0.0032753383 0.0021650161 -0.0027424625 -0.0092485686 -235.27912 0 736500 -235.27912 -235.27912 -0.0028751198 -0.0028956972 -0.0060541427 0.00032448055 -235.27912 0 736600 -235.27912 -235.27912 -0.00072315615 -0.0006768582 -0.0012082517 -0.00028435861 -235.27912 0 736700 -235.27912 -235.27912 0.00024611062 0.00026090929 0.00023918549 0.00023823707 -235.27912 0 736800 -235.27912 -235.27912 -2.8270558e-08 2.2080052e-07 1.0436466e-07 -4.0997685e-07 -235.27912 0 736851 -235.27912 -235.27912 2.7616716e-09 9.5311638e-08 -4.4538578e-09 -8.2572766e-08 -235.27912 0 Loop time of 0.920448 on 1 procs for 1944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.278298489 -235.279120739 -235.279120739 Force two-norm initial, final = 0.489775 2.71103e-10 Force max component initial, final = 0.426009 2.04389e-10 Final line search alpha, max atom move = 1 2.04389e-10 Iterations, force evaluations = 1944 3888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46028 | 0.46028 | 0.46028 | 0.0 | 50.01 Neigh | 0.30054 | 0.30054 | 0.30054 | 0.0 | 32.65 Comm | 0.056803 | 0.056803 | 0.056803 | 0.0 | 6.17 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.03 Modify | 0.0017157 | 0.0017157 | 0.0017157 | 0.0 | 0.19 Other | | 0.1008 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1502 Dangerous builds = 1338 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736851 -235.24815 -235.24815 116.54027 55.133926 78.125791 216.36109 -235.24815 0 736900 -235.24918 -235.24918 -54.58077 -52.901729 -52.431179 -58.409401 -235.24918 0 737000 -235.24923 -235.24923 8.3730249 6.9742692 6.9422148 11.202591 -235.24923 0 737100 -235.24928 -235.24928 -0.41382102 -0.50078212 0.12666889 -0.86734982 -235.24928 0 737200 -235.2493 -235.2493 -0.4199016 -1.7717346 0.59624532 -0.084215527 -235.2493 0 737300 -235.2493 -235.2493 0.067581718 0.13430164 -0.043795116 0.11223863 -235.2493 0 737400 -235.2493 -235.2493 0.046743053 -0.0094159156 0.032202145 0.11744293 -235.2493 0 737500 -235.2493 -235.2493 0.080343126 0.17336907 0.094682222 -0.027021912 -235.2493 0 737600 -235.2493 -235.2493 0.041058329 0.04593576 0.040601545 0.036637682 -235.2493 0 737700 -235.2493 -235.2493 -0.024513541 -0.027895747 -0.0251614 -0.020483476 -235.2493 0 737800 -235.2493 -235.2493 -0.0015331507 -0.0052375109 0.0021898303 -0.0015517715 -235.2493 0 737900 -235.2493 -235.2493 -0.0095612435 -0.0077068805 -0.0083745306 -0.012602319 -235.2493 0 738000 -235.2493 -235.2493 2.4693402e-05 0.00024640047 -0.00016188651 -1.043376e-05 -235.2493 0 738100 -235.2493 -235.2493 5.2152961e-05 -0.00040675846 0.0010562562 -0.00049303886 -235.2493 0 738160 -235.2493 -235.2493 2.139861e-05 1.0567074e-05 1.9456135e-05 3.4172621e-05 -235.2493 0 Loop time of 0.495036 on 1 procs for 1309 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 = -235.248154415 -235.249297901 -235.249297901 Force two-norm initial, final = 0.511273 1.4013e-07 Force max component initial, final = 0.463874 7.32559e-08 Final line search alpha, max atom move = 1 7.32559e-08 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31555 | 0.31555 | 0.31555 | 0.0 | 63.74 Neigh | 0.080131 | 0.080131 | 0.080131 | 0.0 | 16.19 Comm | 0.026736 | 0.026736 | 0.026736 | 0.0 | 5.40 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.04 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.24 Other | | 0.07121 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 356 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738160 -235.2177 -235.2177 149.34941 91.721815 79.915184 276.41122 -235.2177 0 738200 -235.2199 -235.2199 5.194413 7.0860645 6.804039 1.6931357 -235.2199 0 738300 -235.21993 -235.21993 -6.2551291 -5.567342 -5.6027811 -7.5952643 -235.21993 0 738400 -235.21995 -235.21995 -2.2484802 -4.9414172 -4.6006102 2.7965869 -235.21995 0 738500 -235.21997 -235.21997 2.3424255 3.9146918 3.7128583 -0.60027359 -235.21997 0 738600 -235.22014 -235.22014 -4.255929 -4.6625186 -4.5797324 -3.5255361 -235.22014 0 738700 -235.22016 -235.22016 -0.87693159 0.44746022 -2.0993474 -0.97890762 -235.22016 0 738800 -235.22016 -235.22016 0.11539922 0.089855332 0.14899647 0.10734586 -235.22016 0 738900 -235.22016 -235.22016 -0.0023022765 -0.0086737793 0.0021793042 -0.00041235427 -235.22016 0 739000 -235.22016 -235.22016 -0.0041288065 0.00031238286 -0.001243801 -0.011455001 -235.22016 0 739005 -235.22016 -235.22016 0.00095222146 -0.00089752327 9.4594586e-05 0.0036595931 -235.22016 0 Loop time of 0.46391 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.217700807 -235.220162051 -235.220162051 Force two-norm initial, final = 0.654834 1.06272e-05 Force max component initial, final = 0.592756 7.84688e-06 Final line search alpha, max atom move = 1 7.84688e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21436 | 0.21436 | 0.21436 | 0.0 | 46.21 Neigh | 0.17061 | 0.17061 | 0.17061 | 0.0 | 36.78 Comm | 0.028695 | 0.028695 | 0.028695 | 0.0 | 6.19 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.03 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.18 Other | | 0.04929 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 708 Dangerous builds = 619 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739005 -235.19879 -235.19879 183.93523 150.61678 74.89514 326.29378 -235.19879 0 739100 -235.20267 -235.20267 5.5921856 9.3017345 9.2948082 -1.8199858 -235.20267 0 739200 -235.20276 -235.20276 -10.71852 -9.6634393 -9.6181995 -12.873921 -235.20276 0 739300 -235.20283 -235.20283 -3.8288044 -8.0455354 -8.0388708 4.597993 -235.20283 0 739400 -235.2031 -235.2031 1.4672021 -3.1834033 -3.2144383 10.799448 -235.2031 0 739500 -235.20324 -235.20324 1.6040525 0.82801604 0.81316449 3.1709769 -235.20324 0 739600 -235.20325 -235.20325 0.066674005 0.045767426 0.0040576638 0.15019693 -235.20325 0 739700 -235.20325 -235.20325 0.15010077 0.072393473 0.22302083 0.15488802 -235.20325 0 739800 -235.20325 -235.20325 -0.12859776 -0.3307465 -0.060226476 0.0051796868 -235.20325 0 739900 -235.20325 -235.20325 -0.017483261 -0.041476683 -0.021174555 0.010201456 -235.20325 0 740000 -235.20325 -235.20325 -0.042722971 -0.024982385 -0.047463085 -0.055723442 -235.20325 0 740100 -235.20325 -235.20325 0.097045624 0.17236207 0.011552013 0.10722279 -235.20325 0 740200 -235.20325 -235.20325 0.015714465 0.0084288031 0.010682745 0.028031848 -235.20325 0 740300 -235.20325 -235.20325 0.0060359105 0.0011792202 0.0098138664 0.0071146449 -235.20325 0 740331 -235.20325 -235.20325 -0.00030463876 -0.00017812635 -0.00087212517 0.00013633524 -235.20325 0 Loop time of 0.589634 on 1 procs for 1326 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198786097 -235.203253497 -235.203253497 Force two-norm initial, final = 0.797425 2.19346e-06 Force max component initial, final = 0.699952 1.87232e-06 Final line search alpha, max atom move = 1 1.87232e-06 Iterations, force evaluations = 1326 2651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31834 | 0.31834 | 0.31834 | 0.0 | 53.99 Neigh | 0.16334 | 0.16334 | 0.16334 | 0.0 | 27.70 Comm | 0.034972 | 0.034972 | 0.034972 | 0.0 | 5.93 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.20 Other | | 0.07163 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 736 Dangerous builds = 641 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740331 -235.19895 -235.19895 124.18123 113.3719 46.257079 212.91471 -235.19895 0 740400 -235.20012 -235.20012 -16.066523 -19.725037 -20.257039 -8.2174935 -235.20012 0 740500 -235.20022 -235.20022 -4.8407098 -1.9113233 -1.056279 -11.554527 -235.20022 0 740600 -235.20027 -235.20027 4.6327018 2.4573189 1.8634281 9.5773585 -235.20027 0 740700 -235.20032 -235.20032 -3.5083285 -4.6074072 -4.851408 -1.0661705 -235.20032 0 740800 -235.20042 -235.20042 -10.250418 -10.349288 -9.7501477 -10.651819 -235.20042 0 740900 -235.20043 -235.20043 -0.012591535 -0.20783039 0.073105428 0.096950355 -235.20043 0 741000 -235.20044 -235.20044 0.021203441 0.044033929 0.051741283 -0.032164889 -235.20044 0 741100 -235.20044 -235.20044 0.024804754 0.070365599 0.0011233013 0.0029253619 -235.20044 0 741191 -235.20044 -235.20044 -0.0014555955 -0.001430235 -0.0016309467 -0.0013056048 -235.20044 0 Loop time of 0.411723 on 1 procs for 860 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 = -235.198947831 -235.200435154 -235.200435154 Force two-norm initial, final = 0.532831 5.66673e-06 Force max component initial, final = 0.456931 3.50161e-06 Final line search alpha, max atom move = 1 3.50161e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20286 | 0.20286 | 0.20286 | 0.0 | 49.27 Neigh | 0.13905 | 0.13905 | 0.13905 | 0.0 | 33.77 Comm | 0.0252 | 0.0252 | 0.0252 | 0.0 | 6.12 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.18 Other | | 0.04376 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 670 Dangerous builds = 579 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741191 -235.19954 -235.19954 44.642528 33.457226 24.164923 76.305434 -235.19954 0 741200 -235.19965 -235.19965 -7.5256457 -18.204037 6.5112544 -10.884155 -235.19965 0 741300 -235.19967 -235.19967 -0.57130136 -1.4308962 0.1948757 -0.47788353 -235.19967 0 741400 -235.19967 -235.19967 0.13310871 0.18166521 0.044401898 0.17325903 -235.19967 0 741500 -235.19967 -235.19967 0.041871691 0.032964311 -0.0098683803 0.10251914 -235.19967 0 741600 -235.19967 -235.19967 -0.0069233355 -0.0054640538 -0.0010160406 -0.014289912 -235.19967 0 741700 -235.19967 -235.19967 0.00027982087 -0.00032390516 -0.0011467318 0.0023100996 -235.19967 0 741800 -235.19967 -235.19967 0.00074457765 0.0022505236 0.0025273023 -0.0025440929 -235.19967 0 741900 -235.19967 -235.19967 -5.1162873e-05 -0.00020295909 7.3198592e-05 -2.372812e-05 -235.19967 0 741978 -235.19967 -235.19967 -0.00062461073 -0.00074050561 -0.00052906046 -0.00060426613 -235.19967 0 Loop time of 0.215324 on 1 procs for 787 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199535642 -235.199672568 -235.199672568 Force two-norm initial, final = 0.18747 2.34538e-06 Force max component initial, final = 0.163792 1.58968e-06 Final line search alpha, max atom move = 1 1.58968e-06 Iterations, force evaluations = 787 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16151 | 0.16151 | 0.16151 | 0.0 | 75.01 Neigh | 0.0085485 | 0.0085485 | 0.0085485 | 0.0 | 3.97 Comm | 0.010581 | 0.010581 | 0.010581 | 0.0 | 4.91 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.05 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.29 Other | | 0.03396 | | | 15.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741978 -235.19924 -235.19924 22.985573 17.232946 12.566041 39.157733 -235.19924 0 742000 -235.19927 -235.19927 -10.90388 -11.615003 -11.79719 -9.2994484 -235.19927 0 742100 -235.19928 -235.19928 0.08581977 0.14948062 0.11101305 -0.0030343663 -235.19928 0 742200 -235.19928 -235.19928 -0.009065397 -0.018939934 0.0064200256 -0.014676283 -235.19928 0 742300 -235.19928 -235.19928 -0.0036250587 0.00049991533 -0.0098415351 -0.0015335562 -235.19928 0 742400 -235.19928 -235.19928 -6.1233431e-05 -0.00056956441 -0.00079797891 0.001183843 -235.19928 0 742500 -235.19928 -235.19928 -0.0001020404 -0.00085366207 -0.00093175886 0.0014792997 -235.19928 0 742541 -235.19928 -235.19928 0.0002830953 0.00029549946 -0.00051735649 0.0010711429 -235.19928 0 Loop time of 0.166786 on 1 procs for 563 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 = -235.199242746 -235.199278279 -235.199278279 Force two-norm initial, final = 0.096357 2.88949e-06 Force max component initial, final = 0.0840595 2.29935e-06 Final line search alpha, max atom move = 1 2.29935e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.125 | 0.125 | 0.125 | 0.0 | 74.94 Neigh | 0.0060999 | 0.0060999 | 0.0060999 | 0.0 | 3.66 Comm | 0.0081043 | 0.0081043 | 0.0081043 | 0.0 | 4.86 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.05 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.31 Other | | 0.02699 | | | 16.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742541 -235.19927 -235.19927 0.69433123 0.52147735 0.37723673 1.1842796 -235.19927 0 742600 -235.19927 -235.19927 4.1774293e-05 0.0002768081 -0.00097497475 0.00082348953 -235.19927 0 742700 -235.19927 -235.19927 6.8019571e-06 -2.9509227e-06 2.2476959e-05 8.7983458e-07 -235.19927 0 742711 -235.19927 -235.19927 -1.8140137e-09 -1.4539463e-05 -4.447834e-08 1.4578499e-05 -235.19927 0 Loop time of 0.050211 on 1 procs for 170 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199266163 -235.199266196 -235.199266196 Force two-norm initial, final = 0.00291274 5.05538e-08 Force max component initial, final = 0.00254237 3.12966e-08 Final line search alpha, max atom move = 1 3.12966e-08 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039399 | 0.039399 | 0.039399 | 0.0 | 78.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022979 | 0.0022979 | 0.0022979 | 0.0 | 4.58 Output | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.05 Modify | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.28 Other | | 0.008349 | | | 16.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742711 -235.19961 -235.19961 -21.034511 -15.898848 -11.351844 -35.85284 -235.19961 0 742800 -235.19962 -235.19962 2.839603 1.9009922 1.6480384 4.9697784 -235.19962 0 742900 -235.19963 -235.19963 -2.7288674 -2.3342107 -2.0615425 -3.790849 -235.19963 0 743000 -235.19964 -235.19964 -0.012962893 -0.040014929 -0.022809016 0.023935265 -235.19964 0 743100 -235.19964 -235.19964 0.0093756788 0.034472194 0.010406479 -0.016751636 -235.19964 0 743200 -235.19964 -235.19964 0.0014276047 0.0015757434 0.0018192366 0.00088783419 -235.19964 0 743300 -235.19964 -235.19964 1.6461586e-05 -4.4034329e-05 3.3311002e-05 6.0108086e-05 -235.19964 0 743313 -235.19964 -235.19964 -3.6866386e-05 -5.1293384e-05 -6.7442085e-05 8.1363124e-06 -235.19964 0 Loop time of 0.218523 on 1 procs for 602 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199606259 -235.199636772 -235.199636772 Force two-norm initial, final = 0.0882237 3.26454e-07 Force max component initial, final = 0.0769677 1.44776e-07 Final line search alpha, max atom move = 1 1.44776e-07 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1281 | 0.1281 | 0.1281 | 0.0 | 58.62 Neigh | 0.0512 | 0.0512 | 0.0512 | 0.0 | 23.43 Comm | 0.01227 | 0.01227 | 0.01227 | 0.0 | 5.62 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.04 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.21 Other | | 0.02641 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 284 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743313 -235.20025 -235.20025 -41.315209 -31.508406 -21.900386 -70.536836 -235.20025 0 743400 -235.20032 -235.20032 -7.661179 -9.3333702 -9.6701856 -3.9799811 -235.20032 0 743500 -235.20034 -235.20034 -2.2986057 -0.73850479 -0.37589664 -5.7814156 -235.20034 0 743600 -235.20035 -235.20035 2.6635532 1.8148018 1.5828284 4.5930293 -235.20035 0 743700 -235.20037 -235.20037 -1.878854 -2.2588832 -2.3294335 -1.0482452 -235.20037 0 743800 -235.20038 -235.20038 -0.76379062 -0.95900592 -0.37097221 -0.96139372 -235.20038 0 743900 -235.20038 -235.20038 -0.079070155 -0.040143648 -0.10736483 -0.089701985 -235.20038 0 744000 -235.20038 -235.20038 -0.014811836 0.032239625 -0.074928904 -0.0017462282 -235.20038 0 744100 -235.20038 -235.20038 -4.887696e-05 0.0017337356 0.0025339237 -0.0044142902 -235.20038 0 744172 -235.20038 -235.20038 -0.0051472102 -0.0034476878 -0.0036940965 -0.0082998463 -235.20038 0 Loop time of 0.413899 on 1 procs for 859 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20025458 -235.200376599 -235.200376599 Force two-norm initial, final = 0.173483 2.08908e-05 Force max component initial, final = 0.151421 1.78182e-05 Final line search alpha, max atom move = 1 1.78182e-05 Iterations, force evaluations = 859 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20482 | 0.20482 | 0.20482 | 0.0 | 49.49 Neigh | 0.1389 | 0.1389 | 0.1389 | 0.0 | 33.56 Comm | 0.025002 | 0.025002 | 0.025002 | 0.0 | 6.04 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.18 Other | | 0.04432 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 657 Dangerous builds = 590 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744172 -235.20188 -235.20188 -86.843573 -77.93131 -33.55655 -149.04286 -235.20188 0 744200 -235.20226 -235.20226 -12.988791 -23.397735 -23.728079 8.1594416 -235.20226 0 744300 -235.20256 -235.20256 2.8570096 -7.1388296 -7.368484 23.078342 -235.20256 0 744400 -235.20269 -235.20269 -1.8602447 -3.81143 -3.8319975 2.0626933 -235.20269 0 744500 -235.2027 -235.2027 2.4724908 3.3833837 3.383808 0.65028077 -235.2027 0 744600 -235.20277 -235.20277 -0.80951345 -2.5302412 -1.4702169 1.5719178 -235.20277 0 744700 -235.20278 -235.20278 0.99772906 1.4485446 1.8748344 -0.33019177 -235.20278 0 744800 -235.20278 -235.20278 0.076863214 0.058592075 -0.023899495 0.19589706 -235.20278 0 744900 -235.20278 -235.20278 0.025098833 -0.028105819 0.15035153 -0.046949213 -235.20278 0 745000 -235.20278 -235.20278 0.0038553248 0.0054975138 0.00085996575 0.0052084949 -235.20278 0 745100 -235.20278 -235.20278 0.0018715827 0.0031029491 0.0011672969 0.001344502 -235.20278 0 745200 -235.20278 -235.20278 0.0025434726 -0.00094793227 0.0045778085 0.0040005416 -235.20278 0 745233 -235.20278 -235.20278 -4.5668962e-05 -0.00030326593 1.5121016e-05 0.00015113803 -235.20278 0 Loop time of 0.507245 on 1 procs for 1061 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 = -235.201882959 -235.20278385 -235.20278385 Force two-norm initial, final = 0.371377 1.65386e-06 Force max component initial, final = 0.319928 6.509e-07 Final line search alpha, max atom move = 1 6.509e-07 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2609 | 0.2609 | 0.2609 | 0.0 | 51.44 Neigh | 0.15702 | 0.15702 | 0.15702 | 0.0 | 30.96 Comm | 0.030415 | 0.030415 | 0.030415 | 0.0 | 6.00 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.19 Other | | 0.05779 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 720 Dangerous builds = 643 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745233 -235.21424 -235.21424 -170.92039 -156.35042 -59.00041 -297.41033 -235.21424 0 745300 -235.21817 -235.21817 7.3346189 4.6922423 5.0240951 12.287519 -235.21817 0 745400 -235.21822 -235.21822 -8.4647022 -10.644161 -10.309823 -4.440123 -235.21822 0 745500 -235.21826 -235.21826 -4.3314258 -1.3882956 -1.7294178 -9.8765639 -235.21826 0 745600 -235.21832 -235.21832 -8.0682406 -9.2077282 -9.003353 -5.9936405 -235.21832 0 745700 -235.21857 -235.21857 -2.739913 -4.7562738 -4.4894062 1.0259409 -235.21857 0 745800 -235.2186 -235.2186 0.44202746 0.67804221 0.55262595 0.095414226 -235.2186 0 745900 -235.21861 -235.21861 0.0062676477 -0.22623187 0.18848576 0.056549049 -235.21861 0 746000 -235.21861 -235.21861 0.037093491 0.096020697 -0.020494407 0.035754184 -235.21861 0 746100 -235.21861 -235.21861 0.022689075 0.037364175 0.014220212 0.016482837 -235.21861 0 746172 -235.21861 -235.21861 0.017140455 0.0094650926 0.019287269 0.022669002 -235.21861 0 Loop time of 0.470333 on 1 procs for 939 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 = -235.214241886 -235.218609618 -235.218609618 Force two-norm initial, final = 0.740478 7.14344e-05 Force max component initial, final = 0.63828 4.86567e-05 Final line search alpha, max atom move = 1 4.86567e-05 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21766 | 0.21766 | 0.21766 | 0.0 | 46.28 Neigh | 0.17523 | 0.17523 | 0.17523 | 0.0 | 37.26 Comm | 0.029394 | 0.029394 | 0.029394 | 0.0 | 6.25 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.16 Other | | 0.04716 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 874 Dangerous builds = 809 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746172 -235.24463 -235.24463 -154.96845 -113.05124 -72.251219 -279.60289 -235.24463 0 746200 -235.24704 -235.24704 -1.0868467 -7.1977558 -7.3600709 11.297287 -235.24704 0 746300 -235.24726 -235.24726 -0.27413025 4.1828418 3.9289794 -8.9342119 -235.24726 0 746400 -235.24733 -235.24733 1.6169582 0.51065631 1.8879694 2.452249 -235.24733 0 746500 -235.24733 -235.24733 -0.67163907 -0.7138702 -0.43896668 -0.86208031 -235.24733 0 746600 -235.24734 -235.24734 0.0076210461 0.0023441998 0.021194771 -0.00067583267 -235.24734 0 746700 -235.24734 -235.24734 0.052695117 0.1083095 0.023170483 0.026605372 -235.24734 0 746800 -235.24734 -235.24734 0.021538415 0.031104736 -0.028039377 0.061549885 -235.24734 0 746900 -235.24734 -235.24734 -0.024227008 -0.028839192 -0.011926098 -0.031915733 -235.24734 0 747000 -235.24734 -235.24734 0.00025332132 0.0045633208 -0.0023922895 -0.0014110673 -235.24734 0 747100 -235.24734 -235.24734 -0.0028413413 -0.0024130655 -0.0036332712 -0.0024776873 -235.24734 0 747200 -235.24734 -235.24734 0.0004789293 0.0010604642 0.00079223436 -0.00041591063 -235.24734 0 747230 -235.24734 -235.24734 0.00035847689 -0.00091282433 0.0018407538 0.00014750125 -235.24734 0 Loop time of 0.382734 on 1 procs for 1058 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 = -235.244630911 -235.24733531 -235.24733531 Force two-norm initial, final = 0.6723 4.43275e-06 Force max component initial, final = 0.599808 3.94714e-06 Final line search alpha, max atom move = 1 3.94714e-06 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24571 | 0.24571 | 0.24571 | 0.0 | 64.20 Neigh | 0.061638 | 0.061638 | 0.061638 | 0.0 | 16.10 Comm | 0.020623 | 0.020623 | 0.020623 | 0.0 | 5.39 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.04 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.24 Other | | 0.05366 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 280 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747230 -235.27623 -235.27623 -118.99581 -66.631812 -75.836485 -214.51912 -235.27623 0 747300 -235.27712 -235.27712 3.0660092 6.6382557 6.8528877 -4.2931158 -235.27712 0 747400 -235.2772 -235.2772 -4.5475885 -3.1927275 -3.0355006 -7.4145375 -235.2772 0 747500 -235.27737 -235.27737 -0.8060189 -1.042849 -1.0550666 -0.32014105 -235.27737 0 747600 -235.27739 -235.27739 -0.83610287 0.60718994 -2.314482 -0.80101649 -235.27739 0 747700 -235.2774 -235.2774 -0.088131706 -0.21287681 -0.038615071 -0.012903241 -235.2774 0 747800 -235.2774 -235.2774 0.046053228 0.075817357 0.064472105 -0.002129777 -235.2774 0 747900 -235.2774 -235.2774 0.032297884 0.048200621 0.027442381 0.02125065 -235.2774 0 748000 -235.2774 -235.2774 -0.041255341 0.023497828 -0.01920346 -0.12806039 -235.2774 0 748100 -235.2774 -235.2774 -0.0045232089 -0.0046782796 -0.003085834 -0.0058055131 -235.2774 0 748200 -235.2774 -235.2774 3.5973734e-05 -0.00016481712 -0.00013576836 0.00040850668 -235.2774 0 748269 -235.2774 -235.2774 6.2106575e-05 9.8141294e-05 0.00012426167 -3.6083238e-05 -235.2774 0 Loop time of 0.431075 on 1 procs for 1039 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 = -235.276229514 -235.277395582 -235.277395582 Force two-norm initial, final = 0.512246 6.32141e-07 Force max component initial, final = 0.460038 2.66443e-07 Final line search alpha, max atom move = 1 2.66443e-07 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25356 | 0.25356 | 0.25356 | 0.0 | 58.82 Neigh | 0.097053 | 0.097053 | 0.097053 | 0.0 | 22.51 Comm | 0.024215 | 0.024215 | 0.024215 | 0.0 | 5.62 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.04 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.23 Other | | 0.05512 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 506 Dangerous builds = 463 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748269 -235.30033 -235.30033 -115.65815 -71.529962 -86.812786 -188.6317 -235.30033 0 748300 -235.30056 -235.30056 -20.615391 -18.175309 -17.56638 -26.104483 -235.30056 0 748400 -235.30078 -235.30078 -5.0684274 -10.728873 -11.903414 7.4270043 -235.30078 0 748500 -235.30087 -235.30087 3.8972171 6.5959087 7.0885483 -1.9928056 -235.30087 0 748600 -235.30092 -235.30092 -7.2766438 -6.5072369 -6.262878 -9.0598166 -235.30092 0 748700 -235.30095 -235.30095 -2.2609892 -4.7172673 -5.2714822 3.2057819 -235.30095 0 748800 -235.30097 -235.30097 2.3064942 3.650704 3.922453 -0.65367445 -235.30097 0 748900 -235.30099 -235.30099 -4.0632961 -3.533452 -3.3633032 -5.293133 -235.30099 0 749000 -235.301 -235.301 -1.5978112 -3.1638749 -3.5232509 1.8936923 -235.301 0 749100 -235.30101 -235.30101 2.5248345 3.2737251 3.4145519 0.88622662 -235.30101 0 749200 -235.30101 -235.30101 -2.690605 -2.1145409 -1.9444979 -4.0127762 -235.30101 0 749300 -235.30102 -235.30102 -1.2980606 -2.4519383 -2.7183035 1.27606 -235.30102 0 749400 -235.30105 -235.30105 -1.9229868 -1.4507486 -1.3126622 -3.0055495 -235.30105 0 749500 -235.30109 -235.30109 -2.3131179 -1.1232163 -3.7789196 -2.0372179 -235.30109 0 749600 -235.30109 -235.30109 0.085188678 0.063917725 0.036335039 0.15531327 -235.30109 0 749700 -235.30109 -235.30109 -0.14764377 -0.12049511 -0.11982931 -0.20260688 -235.30109 0 749800 -235.30109 -235.30109 0.014244768 0.009928685 0.025339234 0.0074663843 -235.30109 0 749900 -235.30109 -235.30109 1.7082314e-05 0.0001365836 -0.00091259175 0.0008272551 -235.30109 0 750000 -235.30109 -235.30109 2.9586232e-06 9.0971407e-06 3.3361878e-06 -3.557459e-06 -235.30109 0 750037 -235.30109 -235.30109 -2.5099862e-08 -4.316164e-07 -6.1962359e-07 9.7594041e-07 -235.30109 0 Loop time of 1.04221 on 1 procs for 1768 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 = -235.300328836 -235.301091406 -235.301091406 Force two-norm initial, final = 0.472998 9.92986e-09 Force max component initial, final = 0.404429 2.09258e-09 Final line search alpha, max atom move = 0.5 1.04629e-09 Iterations, force evaluations = 1768 3536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45925 | 0.45925 | 0.45925 | 0.0 | 44.06 Neigh | 0.41371 | 0.41371 | 0.41371 | 0.0 | 39.70 Comm | 0.065905 | 0.065905 | 0.065905 | 0.0 | 6.32 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.03 Modify | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.15 Other | | 0.1014 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1993 Dangerous builds = 1835 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750037 -235.31549 -235.31549 -123.69765 -92.361853 -89.486042 -189.24507 -235.31549 0 750100 -235.31579 -235.31579 7.5554671 12.687214 13.835216 -3.8560293 -235.31579 0 750200 -235.31596 -235.31596 -12.944309 -11.588549 -11.101103 -16.143275 -235.31596 0 750300 -235.31605 -235.31605 -3.8932169 -7.819406 -8.9816167 5.1213722 -235.31605 0 750400 -235.3161 -235.3161 3.1085175 5.0657381 5.5970183 -1.3372039 -235.3161 0 750500 -235.31614 -235.31614 -6.2380767 -5.6362011 -5.3888429 -7.6891862 -235.31614 0 750600 -235.31616 -235.31616 -1.9633804 -3.980643 -4.6113859 2.7018878 -235.31616 0 750700 -235.31617 -235.31617 2.2935818 3.4370803 3.7639688 -0.32030378 -235.31617 0 750800 -235.31619 -235.31619 -3.8019731 -3.312484 -3.1149274 -4.9785079 -235.31619 0 750900 -235.3162 -235.3162 -1.4956965 -2.9483077 -3.4101554 1.8713738 -235.3162 0 751000 -235.31621 -235.31621 2.5457687 3.2418665 3.4322126 0.96322711 -235.31621 0 751100 -235.31621 -235.31621 -2.6575807 -2.1133033 -1.9054606 -3.953978 -235.31621 0 751200 -235.31622 -235.31622 -1.2809791 -2.3904742 -2.7456376 1.2931746 -235.31622 0 751300 -235.31627 -235.31627 0.55003669 -0.27022932 -0.57495008 2.4952895 -235.31627 0 751400 -235.31629 -235.31629 1.9445721 3.3884233 -1.0650183 3.5103114 -235.31629 0 751500 -235.3163 -235.3163 -0.25116099 0.37821477 -0.77474084 -0.3569569 -235.3163 0 751600 -235.3163 -235.3163 0.027810311 0.050905951 0.013250081 0.019274902 -235.3163 0 751700 -235.3163 -235.3163 -0.02442563 -0.01710786 -0.01372491 -0.042444119 -235.3163 0 751800 -235.3163 -235.3163 -0.086359532 -0.072359775 -0.08397087 -0.10274795 -235.3163 0 751816 -235.3163 -235.3163 -0.0045360839 -0.0075664971 -0.0033397672 -0.0027019874 -235.3163 0 Loop time of 0.993841 on 1 procs for 1779 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.315492868 -235.316298422 -235.316298422 Force two-norm initial, final = 0.49219 2.66807e-05 Force max component initial, final = 0.405653 1.62127e-05 Final line search alpha, max atom move = 1 1.62127e-05 Iterations, force evaluations = 1779 3557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42315 | 0.42315 | 0.42315 | 0.0 | 42.58 Neigh | 0.41465 | 0.41465 | 0.41465 | 0.0 | 41.72 Comm | 0.064114 | 0.064114 | 0.064114 | 0.0 | 6.45 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.03 Modify | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.15 Other | | 0.09014 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2182 Dangerous builds = 1951 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751816 -235.32378 -235.32378 -131.45366 -108.88734 -82.786457 -202.68719 -235.32378 0 751900 -235.32426 -235.32426 15.570041 10.387089 8.705822 27.617213 -235.32426 0 752000 -235.3245 -235.3245 -16.623545 -20.114346 -21.019773 -8.7365162 -235.3245 0 752100 -235.32463 -235.32463 -7.1126496 -3.2503543 -2.0407841 -16.046811 -235.32463 0 752200 -235.32471 -235.32471 6.8056292 4.3402198 3.4392453 12.637422 -235.32471 0 752300 -235.32476 -235.32476 -8.5794687 -10.375933 -10.898504 -4.4639683 -235.32476 0 752400 -235.3248 -235.3248 -3.8758754 -1.7762841 -1.053081 -8.7982609 -235.3248 0 752500 -235.32483 -235.32483 4.176441 2.6940552 2.1271994 7.7080685 -235.32483 0 752600 -235.32485 -235.32485 -5.468373 -6.5468624 -6.8718391 -2.9864174 -235.32485 0 752700 -235.32487 -235.32487 -2.4755816 -0.96843781 -0.42823182 -6.0300751 -235.32487 0 752800 -235.32488 -235.32488 2.9529343 1.8616705 1.4376673 5.5594653 -235.32488 0 752900 -235.32489 -235.32489 -3.9679613 -4.7534567 -4.995172 -2.1552553 -235.32489 0 753000 -235.3249 -235.3249 -1.5170069 -0.36197095 0.058137129 -4.2471867 -235.3249 0 753100 -235.32491 -235.32491 2.7298195 1.9017865 1.570871 4.7168009 -235.32491 0 753200 -235.32492 -235.32492 -2.7529127 -3.4367452 -3.6569192 -1.1650737 -235.32492 0 753300 -235.32501 -235.32501 3.3524481 3.610661 2.3711845 4.0754989 -235.32501 0 753400 -235.32504 -235.32504 -2.3656758 0.30540506 -5.244919 -2.1575134 -235.32504 0 753500 -235.32504 -235.32504 0.2771501 0.18335671 0.94456025 -0.29646665 -235.32504 0 753600 -235.32504 -235.32504 0.016243486 0.010579715 0.035922964 0.0022277787 -235.32504 0 753700 -235.32504 -235.32504 -0.00081235721 0.00044823475 -0.00065687568 -0.0022284307 -235.32504 0 753712 -235.32504 -235.32504 -0.0018641732 -0.0029539205 -0.002889755 0.00025115593 -235.32504 0 Loop time of 1.14488 on 1 procs for 1896 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 = -235.323780812 -235.325038362 -235.325038362 Force two-norm initial, final = 0.526156 9.26768e-06 Force max component initial, final = 0.434355 6.32751e-06 Final line search alpha, max atom move = 1 6.32751e-06 Iterations, force evaluations = 1896 3792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47197 | 0.47197 | 0.47197 | 0.0 | 41.22 Neigh | 0.49399 | 0.49399 | 0.49399 | 0.0 | 43.15 Comm | 0.074552 | 0.074552 | 0.074552 | 0.0 | 6.51 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.03 Modify | 0.0016656 | 0.0016656 | 0.0016656 | 0.0 | 0.15 Other | | 0.1024 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2506 Dangerous builds = 2244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753712 -235.32936 -235.32936 -127.44803 -106.24287 -67.242947 -208.85826 -235.32936 0 753800 -235.331 -235.331 1.9678098 -0.87997639 -1.9772357 8.7606415 -235.331 0 753900 -235.33125 -235.33125 -7.3865142 -5.2854548 -4.3479473 -12.526141 -235.33125 0 754000 -235.33129 -235.33129 -0.29529666 -0.12414494 -0.2579172 -0.50382783 -235.33129 0 754100 -235.33129 -235.33129 1.033296 0.21636285 0.74448482 2.1390404 -235.33129 0 754200 -235.33129 -235.33129 0.16830652 0.1868555 -0.011117706 0.32918177 -235.33129 0 754300 -235.33129 -235.33129 0.012381745 -0.0032913358 0.019779448 0.020657123 -235.33129 0 754400 -235.33129 -235.33129 0.060766918 0.033770116 0.077238677 0.07129196 -235.33129 0 754500 -235.33129 -235.33129 0.0022052859 0.0005453228 0.00025503372 0.0058155011 -235.33129 0 754600 -235.33129 -235.33129 -0.006112479 -0.0069181397 -0.0038618388 -0.0075574585 -235.33129 0 754700 -235.33129 -235.33129 0.00075507558 0.00067371696 0.0010581997 0.00053331012 -235.33129 0 754770 -235.33129 -235.33129 4.8182726e-06 5.0090234e-06 4.4923172e-06 4.9534772e-06 -235.33129 0 Loop time of 0.347109 on 1 procs for 1058 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.329363904 -235.331294984 -235.331294984 Force two-norm initial, final = 0.525129 5.50114e-08 Force max component initial, final = 0.447432 1.25608e-08 Final line search alpha, max atom move = 0.5 6.2804e-09 Iterations, force evaluations = 1058 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22263 | 0.22263 | 0.22263 | 0.0 | 64.14 Neigh | 0.058645 | 0.058645 | 0.058645 | 0.0 | 16.90 Comm | 0.018622 | 0.018622 | 0.018622 | 0.0 | 5.36 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.04 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.24 Other | | 0.04623 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 298 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754770 -235.33465 -235.33465 -91.421958 -68.935564 -52.948591 -152.38172 -235.33465 0 754800 -235.33525 -235.33525 -6.262761 -3.5579923 -2.3268974 -12.903393 -235.33525 0 754900 -235.3353 -235.3353 4.9584435 3.0647884 2.1604582 9.6500841 -235.3353 0 755000 -235.33534 -235.33534 -6.5641621 -7.836508 -8.4071114 -3.448867 -235.33534 0 755100 -235.33536 -235.33536 -3.0897824 -1.4663878 -0.69264782 -7.1103115 -235.33536 0 755200 -235.33548 -235.33548 -42.403157 -41.625753 -40.825233 -44.758484 -235.33548 0 755300 -235.33551 -235.33551 0.27410806 2.3995743 3.4640727 -5.0413228 -235.33551 0 755400 -235.33552 -235.33552 -0.029895668 0.021985948 -0.033191618 -0.078481334 -235.33552 0 755500 -235.33552 -235.33552 0.76521776 0.58590968 0.91103795 0.79870565 -235.33552 0 755600 -235.33552 -235.33552 -0.063295833 -0.063797405 -0.068098116 -0.057991979 -235.33552 0 755700 -235.33552 -235.33552 0.00013363763 -0.0002552654 0.00013681945 0.00051935883 -235.33552 0 755800 -235.33552 -235.33552 1.0810525e-06 8.5697458e-07 1.1993435e-06 1.1868394e-06 -235.33552 0 755831 -235.33552 -235.33552 1.631421e-08 3.5258577e-08 2.3208803e-08 -9.5247495e-09 -235.33552 0 Loop time of 0.531535 on 1 procs for 1061 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 = -235.334652937 -235.335522092 -235.335522092 Force two-norm initial, final = 0.377601 1.75076e-10 Force max component initial, final = 0.326313 7.54739e-11 Final line search alpha, max atom move = 0.5 3.7737e-11 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27054 | 0.27054 | 0.27054 | 0.0 | 50.90 Neigh | 0.16935 | 0.16935 | 0.16935 | 0.0 | 31.86 Comm | 0.031663 | 0.031663 | 0.031663 | 0.0 | 5.96 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.03 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.20 Other | | 0.05877 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 808 Dangerous builds = 707 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755831 -235.3345 -235.3345 -6.7300374 -15.870579 1.4161111 -5.7356446 -235.3345 0 755900 -235.33453 -235.33453 0.19232371 0.13225578 0.27250306 0.17221228 -235.33453 0 756000 -235.33453 -235.33453 -0.0013012392 -0.0099131636 -0.00083304846 0.0068424945 -235.33453 0 756100 -235.33453 -235.33453 -0.0039454562 -0.003861811 -0.0044048054 -0.0035697522 -235.33453 0 756200 -235.33453 -235.33453 -2.380127e-06 -3.4377934e-06 1.8185273e-06 -5.5211149e-06 -235.33453 0 756224 -235.33453 -235.33453 1.3391241e-07 4.0404581e-06 -2.1853765e-07 -3.4201832e-06 -235.33453 0 Loop time of 0.115218 on 1 procs for 393 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 = -235.334504185 -235.334530154 -235.334530154 Force two-norm initial, final = 0.0377048 3.12084e-08 Force max component initial, final = 0.0339765 8.65086e-09 Final line search alpha, max atom move = 0.5 4.32543e-09 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089165 | 0.089165 | 0.089165 | 0.0 | 77.39 Neigh | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.98 Comm | 0.005445 | 0.005445 | 0.005445 | 0.0 | 4.73 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.05 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.30 Other | | 0.01907 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756224 -235.32978 -235.32978 84.806425 64.554671 55.053196 134.81141 -235.32978 0 756300 -235.33038 -235.33038 2.5767731 3.7376503 4.2213277 -0.22865875 -235.33038 0 756400 -235.33039 -235.33039 -2.8892703 -2.4479158 -2.2545611 -3.9653339 -235.33039 0 756500 -235.3304 -235.3304 -1.1440098 -2.2659417 -2.66416 1.4980723 -235.3304 0 756600 -235.33045 -235.33045 -6.4069622 -0.58785356 1.5180553 -20.151088 -235.33045 0 756700 -235.33047 -235.33047 -0.63448091 0.1993645 -1.209845 -0.89296226 -235.33047 0 756800 -235.33047 -235.33047 -0.078078459 -0.1515299 0.025146471 -0.10785195 -235.33047 0 756900 -235.33047 -235.33047 -0.062730481 -0.08678045 -0.033884451 -0.067526543 -235.33047 0 757000 -235.33047 -235.33047 -0.0052698081 -0.0076901236 -0.0017337584 -0.0063855422 -235.33047 0 757100 -235.33047 -235.33047 -0.0030773554 -0.01596249 0.00096492879 0.0057654947 -235.33047 0 757200 -235.33047 -235.33047 -0.001790159 -0.0015956872 0.0016494413 -0.0054242312 -235.33047 0 757300 -235.33047 -235.33047 0.00046900639 -0.0012907815 0.003460185 -0.00076238427 -235.33047 0 757400 -235.33047 -235.33047 -6.1607576e-05 0.00062611441 -0.00011133797 -0.00069959917 -235.33047 0 757500 -235.33047 -235.33047 -3.4689865e-05 -3.5841327e-05 1.9341543e-05 -8.7569811e-05 -235.33047 0 757571 -235.33047 -235.33047 -2.5004022e-07 -1.9457109e-06 3.1970192e-06 -2.001429e-06 -235.33047 0 Loop time of 0.703999 on 1 procs for 1347 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.329777409 -235.330469003 -235.330469003 Force two-norm initial, final = 0.342992 9.42756e-09 Force max component initial, final = 0.288614 6.84574e-09 Final line search alpha, max atom move = 1 6.84574e-09 Iterations, force evaluations = 1347 2692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43935 | 0.43935 | 0.43935 | 0.0 | 62.41 Neigh | 0.14246 | 0.14246 | 0.14246 | 0.0 | 20.24 Comm | 0.034178 | 0.034178 | 0.034178 | 0.0 | 4.85 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.03 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.18 Other | | 0.08655 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 606 Dangerous builds = 525 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757571 -235.32169 -235.32169 134.00396 103.68045 65.962665 232.36877 -235.32169 0 757600 -235.3232 -235.3232 -17.120027 -20.991379 -21.809434 -8.5592677 -235.3232 0 757700 -235.32333 -235.32333 -5.7992884 -2.5073303 -1.2334718 -13.657063 -235.32333 0 757800 -235.32341 -235.32341 5.8767877 2.9524388 1.8535774 12.824347 -235.32341 0 757900 -235.32347 -235.32347 -9.23617 -11.155303 -11.740597 -4.8126098 -235.32347 0 758000 -235.32352 -235.32352 -3.4879354 -1.5125779 -0.77828026 -8.172948 -235.32352 0 758100 -235.32356 -235.32356 3.9222771 2.0595775 1.3937618 8.313492 -235.32356 0 758200 -235.32358 -235.32358 -6.1540322 -7.4033238 -7.7631733 -3.2955995 -235.32358 0 758300 -235.32361 -235.32361 -0.61053424 0.19102315 0.47377142 -2.4963973 -235.32361 0 758400 -235.32364 -235.32364 2.9251712 1.771632 1.3694478 5.6344338 -235.32364 0 758500 -235.32365 -235.32365 -4.191068 -5.0155715 -5.2432974 -2.3143351 -235.32365 0 758600 -235.32366 -235.32366 -1.6602057 -0.45060176 -0.034662584 -4.4953529 -235.32366 0 758700 -235.32383 -235.32383 1.1180551 2.9668254 4.8046218 -4.417282 -235.32383 0 758800 -235.32384 -235.32384 -0.82204295 -0.21186185 0.14137259 -2.3956396 -235.32384 0 758900 -235.32384 -235.32384 0.11386872 -0.88728072 1.3932074 -0.16432055 -235.32384 0 759000 -235.32384 -235.32384 -0.0017388675 0.00082467815 0.00032128763 -0.0063625683 -235.32384 0 759100 -235.32384 -235.32384 -0.00037806511 0.00017032781 -0.00081176656 -0.00049275659 -235.32384 0 759200 -235.32384 -235.32384 -9.9060645e-05 -7.0949201e-05 -0.00014419125 -8.2041482e-05 -235.32384 0 759300 -235.32384 -235.32384 -5.2220998e-05 -5.6927553e-05 -6.0644128e-05 -3.9091314e-05 -235.32384 0 759400 -235.32384 -235.32384 2.2586347e-07 -3.3714901e-07 -5.9851636e-07 1.6132558e-06 -235.32384 0 759500 -235.32384 -235.32384 2.7816324e-06 3.4551572e-06 3.6841724e-06 1.2055676e-06 -235.32384 0 759513 -235.32384 -235.32384 -8.523694e-08 -4.7051144e-07 -7.3820941e-07 9.5301004e-07 -235.32384 0 Loop time of 0.994949 on 1 procs for 1942 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.321685743 -235.323842779 -235.323842779 Force two-norm initial, final = 0.56717 3.00962e-09 Force max component initial, final = 0.497593 2.04039e-09 Final line search alpha, max atom move = 1 2.04039e-09 Iterations, force evaluations = 1942 3881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46019 | 0.46019 | 0.46019 | 0.0 | 46.25 Neigh | 0.37117 | 0.37117 | 0.37117 | 0.0 | 37.31 Comm | 0.061948 | 0.061948 | 0.061948 | 0.0 | 6.23 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.03 Modify | 0.0017064 | 0.0017064 | 0.0017064 | 0.0 | 0.17 Other | | 0.09964 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1854 Dangerous builds = 1654 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759513 -235.3139 -235.3139 148.536 117.04631 83.86168 244.7 -235.3139 0 759600 -235.31562 -235.31562 4.9208748 8.8334101 9.9473194 -4.018105 -235.31562 0 759700 -235.31571 -235.31571 -0.49001575 -0.40567944 -0.34316754 -0.72120026 -235.31571 0 759800 -235.31572 -235.31572 0.96067759 0.64116537 0.62633811 1.6145293 -235.31572 0 759900 -235.31572 -235.31572 0.11737631 0.0352875 0.28503843 0.031802985 -235.31572 0 760000 -235.31572 -235.31572 -0.062553178 -0.37165677 0.10035538 0.08364186 -235.31572 0 760100 -235.31572 -235.31572 -0.0059306388 -0.009451813 -0.0016035921 -0.0067365114 -235.31572 0 760200 -235.31572 -235.31572 -0.0048839477 -0.0024692403 -0.0087434987 -0.003439104 -235.31572 0 760263 -235.31572 -235.31572 0.00021991646 0.00022724498 0.00021473463 0.00021776976 -235.31572 0 Loop time of 0.290435 on 1 procs for 750 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 = -235.313899957 -235.31572101 -235.31572101 Force two-norm initial, final = 0.612105 8.35193e-07 Force max component initial, final = 0.524197 4.87026e-07 Final line search alpha, max atom move = 1 4.87026e-07 Iterations, force evaluations = 750 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18697 | 0.18697 | 0.18697 | 0.0 | 64.37 Neigh | 0.046664 | 0.046664 | 0.046664 | 0.0 | 16.07 Comm | 0.015329 | 0.015329 | 0.015329 | 0.0 | 5.28 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.04 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.24 Other | | 0.04067 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 198 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760263 -235.30145 -235.30145 135.52833 102.17599 90.050505 214.3585 -235.30145 0 760300 -235.30218 -235.30218 -6.5256703 -2.8121029 -1.8193634 -14.945545 -235.30218 0 760400 -235.30225 -235.30225 5.325297 2.9133894 2.2287299 10.833772 -235.30225 0 760500 -235.30229 -235.30229 -6.8947412 -8.4081669 -8.693215 -3.5828416 -235.30229 0 760600 -235.30231 -235.30231 -2.8989495 -1.1566926 -0.67948142 -6.8606746 -235.30231 0 760700 -235.30245 -235.30245 -1.8730359 -1.8301883 -1.7883593 -2.0005602 -235.30245 0 760800 -235.30247 -235.30247 0.20592573 0.25819458 0.18888022 0.1707024 -235.30247 0 760900 -235.30247 -235.30247 -0.15932659 -0.43248204 0.068484284 -0.11398201 -235.30247 0 761000 -235.30247 -235.30247 0.059204587 0.094323759 0.027380608 0.055909394 -235.30247 0 761100 -235.30247 -235.30247 0.02469376 0.02558183 0.072685068 -0.024185619 -235.30247 0 761200 -235.30247 -235.30247 0.082645465 0.15206897 0.08271358 0.013153844 -235.30247 0 761300 -235.30247 -235.30247 0.035724426 0.01038603 0.059666339 0.03712091 -235.30247 0 761364 -235.30247 -235.30247 0.013547423 0.0089149932 0.017088511 0.014638766 -235.30247 0 Loop time of 0.551152 on 1 procs for 1101 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 = -235.301447707 -235.302466005 -235.302466005 Force two-norm initial, final = 0.546746 5.36358e-05 Force max component initial, final = 0.459357 3.66272e-05 Final line search alpha, max atom move = 1 3.66272e-05 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28381 | 0.28381 | 0.28381 | 0.0 | 51.49 Neigh | 0.16932 | 0.16932 | 0.16932 | 0.0 | 30.72 Comm | 0.033326 | 0.033326 | 0.033326 | 0.0 | 6.05 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.04 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.20 Other | | 0.06338 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 744 Dangerous builds = 647 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761364 -235.28043 -235.28043 122.79618 79.590111 89.362448 199.43599 -235.28043 0 761400 -235.28105 -235.28105 -6.9487521 -6.6345815 -6.5050754 -7.7065993 -235.28105 0 761500 -235.28108 -235.28108 -2.4195991 -5.017462 -5.3175689 3.0762337 -235.28108 0 761600 -235.2811 -235.2811 2.3261107 3.7103712 3.8650998 -0.59713909 -235.2811 0 761700 -235.28112 -235.28112 -4.1689531 -3.6478197 -3.5164919 -5.3425479 -235.28112 0 761800 -235.28122 -235.28122 -2.5953335 -2.615631 -2.5902041 -2.5801653 -235.28122 0 761900 -235.28123 -235.28123 -0.22668286 -0.20369801 -0.097189628 -0.37916093 -235.28123 0 762000 -235.28123 -235.28123 -0.25077911 -2.6880335 1.7119036 0.22379254 -235.28123 0 762100 -235.28123 -235.28123 0.094895202 -0.069717067 0.25204127 0.1023614 -235.28123 0 762200 -235.28123 -235.28123 0.0052789445 0.0040716063 0.005763102 0.0060021253 -235.28123 0 762300 -235.28123 -235.28123 0.00069905626 0.00089405838 0.0010159782 0.00018713216 -235.28123 0 762399 -235.28123 -235.28123 3.4064851e-05 0.0001008626 2.1304818e-05 -1.9972866e-05 -235.28123 0 Loop time of 0.573827 on 1 procs for 1035 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.280431199 -235.281229113 -235.281229113 Force two-norm initial, final = 0.500804 2.28143e-07 Force max component initial, final = 0.427495 2.16289e-07 Final line search alpha, max atom move = 1 2.16289e-07 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31534 | 0.31534 | 0.31534 | 0.0 | 54.95 Neigh | 0.1608 | 0.1608 | 0.1608 | 0.0 | 28.02 Comm | 0.032566 | 0.032566 | 0.032566 | 0.0 | 5.68 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.20 Other | | 0.06382 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 715 Dangerous builds = 629 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762399 -235.25156 -235.25156 118.47248 62.490679 82.263862 210.6629 -235.25156 0 762400 -235.25163 -235.25163 -31.166767 -79.354755 -60.64493 46.499384 -235.25163 0 762500 -235.25229 -235.25229 -6.1361008 -2.0816586 -2.0006105 -14.326033 -235.25229 0 762600 -235.25236 -235.25236 5.5952191 2.9523876 2.9375205 10.895749 -235.25236 0 762700 -235.2524 -235.2524 -7.1826302 -8.9538539 -8.8200117 -3.7740251 -235.2524 0 762800 -235.25243 -235.25243 -3.2435681 -1.1024545 -1.0875612 -7.5406886 -235.25243 0 762900 -235.25245 -235.25245 3.2153867 1.7754063 1.7692312 6.1015227 -235.25245 0 763000 -235.25246 -235.25246 -4.2275386 -5.2261517 -5.1463973 -2.3100669 -235.25246 0 763100 -235.25247 -235.25247 -1.5418208 -0.13180992 -0.1360955 -4.3575569 -235.25247 0 763200 -235.25248 -235.25248 2.5750946 1.5458059 1.5385892 4.6408888 -235.25248 0 763300 -235.25249 -235.25249 -2.4861012 -3.2416078 -3.1901846 -1.0265111 -235.25249 0 763400 -235.25249 -235.25249 -0.77778812 0.55094268 0.53418778 -3.4184948 -235.25249 0 763500 -235.25255 -235.25255 -3.4458804 -3.2486093 -3.2099992 -3.8790326 -235.25255 0 763600 -235.25257 -235.25257 -0.13213208 0.40210917 -0.46596856 -0.33253687 -235.25257 0 763700 -235.25257 -235.25257 0.43023914 1.1244862 0.10148482 0.0647464 -235.25257 0 763800 -235.25257 -235.25257 0.02042752 0.052751042 0.012823974 -0.0042924557 -235.25257 0 763900 -235.25257 -235.25257 -0.19745225 -0.40073224 -0.21806671 0.0264422 -235.25257 0 764000 -235.25257 -235.25257 -0.031570516 -0.054961153 -0.030405769 -0.0093446259 -235.25257 0 764100 -235.25257 -235.25257 -0.064883879 -0.073582203 -0.11316412 -0.0079053184 -235.25257 0 764200 -235.25257 -235.25257 -0.029498348 -0.032625242 -0.032565533 -0.023304269 -235.25257 0 764286 -235.25257 -235.25257 -0.0084835851 -0.011406958 -0.0077534804 -0.0062903165 -235.25257 0 Loop time of 0.977159 on 1 procs for 1887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.251563249 -235.25257078 -235.25257078 Force two-norm initial, final = 0.506322 3.37945e-05 Force max component initial, final = 0.451666 2.44679e-05 Final line search alpha, max atom move = 1 2.44679e-05 Iterations, force evaluations = 1887 3774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.437 | 0.437 | 0.437 | 0.0 | 44.72 Neigh | 0.38116 | 0.38116 | 0.38116 | 0.0 | 39.01 Comm | 0.061536 | 0.061536 | 0.061536 | 0.0 | 6.30 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.03 Modify | 0.0020435 | 0.0020435 | 0.0020435 | 0.0 | 0.21 Other | | 0.09513 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1854 Dangerous builds = 1660 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764286 -235.22032 -235.22032 147.11161 89.306619 84.546978 267.48122 -235.22032 0 764300 -235.2219 -235.2219 -28.34107 -33.821197 -35.539342 -15.662672 -235.2219 0 764400 -235.22207 -235.22207 -6.3707853 -1.7902945 -2.3109046 -15.011157 -235.22207 0 764500 -235.22215 -235.22215 5.5138852 2.5943278 2.9046971 11.042631 -235.22215 0 764600 -235.22219 -235.22219 -7.347156 -9.2556901 -8.9419254 -3.8438526 -235.22219 0 764700 -235.22222 -235.22222 -3.2760799 -0.98077019 -1.2315937 -7.6158757 -235.22222 0 764800 -235.22224 -235.22224 3.4194079 1.82842 1.9975877 6.4322161 -235.22224 0 764900 -235.22226 -235.22226 -4.7171729 -5.8817058 -5.6850761 -2.5847368 -235.22226 0 765000 -235.22228 -235.22228 -23.667243 -15.79043 -16.55981 -38.651489 -235.22228 0 765100 -235.22241 -235.22241 1.1714138 1.4107032 1.3662506 0.73728761 -235.22241 0 765200 -235.22242 -235.22242 0.95577764 -0.31291073 0.80803304 2.3722106 -235.22242 0 765300 -235.22242 -235.22242 -0.65002968 -0.85408909 -0.35666353 -0.73933642 -235.22242 0 765400 -235.22242 -235.22242 0.018130426 -0.01314228 0.016493346 0.051040211 -235.22242 0 765500 -235.22242 -235.22242 0.0049369283 0.0086743744 0.0025330265 0.0036033839 -235.22242 0 765600 -235.22242 -235.22242 0.053093579 0.087044881 0.054934532 0.017301325 -235.22242 0 765700 -235.22242 -235.22242 0.046388006 -0.065803627 0.1240815 0.080886147 -235.22242 0 765800 -235.22242 -235.22242 -0.0059982853 -0.0027084109 -0.0085698922 -0.0067165529 -235.22242 0 765900 -235.22242 -235.22242 -0.012001735 -0.0089990975 -0.01342088 -0.013585226 -235.22242 0 766000 -235.22242 -235.22242 -0.011444807 -0.018732042 -0.0089095693 -0.0066928105 -235.22242 0 766091 -235.22242 -235.22242 -0.0006980552 -0.00058538947 -0.00043732519 -0.001071451 -235.22242 0 Loop time of 0.741696 on 1 procs for 1805 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 = -235.220322425 -235.222423749 -235.222423749 Force two-norm initial, final = 0.637273 3.9882e-06 Force max component initial, final = 0.573617 2.29744e-06 Final line search alpha, max atom move = 1 2.29744e-06 Iterations, force evaluations = 1805 3610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36943 | 0.36943 | 0.36943 | 0.0 | 49.81 Neigh | 0.24847 | 0.24847 | 0.24847 | 0.0 | 33.50 Comm | 0.04481 | 0.04481 | 0.04481 | 0.0 | 6.04 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.03 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.19 Other | | 0.07737 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1354 Dangerous builds = 1213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766091 -235.19734 -235.19734 187.72991 147.09966 85.107779 330.9823 -235.19734 0 766100 -235.19991 -235.19991 -52.071549 -35.033219 -72.736737 -48.444692 -235.19991 0 766200 -235.20147 -235.20147 2.3671314 3.96216 3.8069432 -0.66770906 -235.20147 0 766300 -235.20148 -235.20148 -4.6475803 -4.0290151 -4.0545818 -5.8591442 -235.20148 0 766400 -235.2015 -235.2015 -1.938602 -4.0772169 -3.8730845 2.1344956 -235.2015 0 766500 -235.20168 -235.20168 -1.2568777 0.033702604 -0.060659507 -3.7436762 -235.20168 0 766600 -235.2017 -235.2017 1.5534317 0.7574264 0.81398386 3.0888847 -235.2017 0 766700 -235.20173 -235.20173 0.46670835 0.20217551 1.0070958 0.19085374 -235.20173 0 766800 -235.20173 -235.20173 -0.017026985 -0.054082244 0.044555115 -0.041553825 -235.20173 0 766900 -235.20173 -235.20173 -0.065673003 -0.13093671 -0.12465416 0.058571863 -235.20173 0 767000 -235.20173 -235.20173 0.0053350816 -0.0018192078 0.0052689899 0.012555463 -235.20173 0 767015 -235.20173 -235.20173 -0.0025838573 0.00023188989 -0.0049418456 -0.0030416161 -235.20173 0 Loop time of 0.410233 on 1 procs for 924 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 = -235.197339031 -235.201731046 -235.201731046 Force two-norm initial, final = 0.807315 1.78016e-05 Force max component initial, final = 0.710016 1.06087e-05 Final line search alpha, max atom move = 1 1.06087e-05 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19188 | 0.19188 | 0.19188 | 0.0 | 46.77 Neigh | 0.15249 | 0.15249 | 0.15249 | 0.0 | 37.17 Comm | 0.025287 | 0.025287 | 0.025287 | 0.0 | 6.16 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.16 Other | | 0.03978 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 837 Dangerous builds = 734 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767015 -235.19407 -235.19407 167.76048 153.89636 66.288319 283.09677 -235.19407 0 767100 -235.19662 -235.19662 7.3587282 3.954554 3.3176624 14.803968 -235.19662 0 767200 -235.19669 -235.19669 -9.3376121 -11.471699 -11.728292 -4.8128453 -235.19669 0 767300 -235.19673 -235.19673 -3.7067352 -1.3946783 -0.975785 -8.7497424 -235.19673 0 767400 -235.19678 -235.19678 -5.4776862 -6.7086362 -6.8486135 -2.8758087 -235.19678 0 767500 -235.1968 -235.1968 -2.5109176 -0.83317968 -0.53275179 -6.1668213 -235.1968 0 767600 -235.19682 -235.19682 3.1034396 1.8266244 1.5943328 5.8893615 -235.19682 0 767700 -235.19683 -235.19683 -4.124558 -5.0493236 -5.1530159 -2.1713344 -235.19683 0 767800 -235.19684 -235.19684 -1.532993 -0.24731694 -0.022716156 -4.328946 -235.19684 0 767900 -235.19685 -235.19685 2.784353 1.7910136 1.6067243 4.9553211 -235.19685 0 768000 -235.19686 -235.19686 -2.8346905 -3.6215227 -3.7163216 -1.1662273 -235.19686 0 768100 -235.19687 -235.19687 -10.99835 -5.3108848 -4.2887453 -23.395419 -235.19687 0 768200 -235.19698 -235.19698 -7.5192654 -9.4557271 -9.2720955 -3.8299735 -235.19698 0 768300 -235.19698 -235.19698 0.44706159 0.90345379 -0.27358027 0.71131126 -235.19698 0 768400 -235.19698 -235.19698 -0.00015217026 0.03417094 0.03136559 -0.065993041 -235.19698 0 768500 -235.19698 -235.19698 0.011212382 -0.0049098233 0.022335621 0.016211347 -235.19698 0 768567 -235.19698 -235.19698 -0.0029391618 -0.0020009291 -0.0047535548 -0.0020630013 -235.19698 0 Loop time of 0.941413 on 1 procs for 1552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194066825 -235.19698299 -235.19698299 Force two-norm initial, final = 0.713637 3.20812e-05 Force max component initial, final = 0.60756 1.02077e-05 Final line search alpha, max atom move = 1 1.02077e-05 Iterations, force evaluations = 1552 3104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38309 | 0.38309 | 0.38309 | 0.0 | 40.69 Neigh | 0.4126 | 0.4126 | 0.4126 | 0.0 | 43.83 Comm | 0.060438 | 0.060438 | 0.060438 | 0.0 | 6.42 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.15 Other | | 0.08365 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1914 Dangerous builds = 1713 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768567 -235.19602 -235.19602 56.961908 44.567776 32.255394 94.062556 -235.19602 0 768600 -235.19616 -235.19616 1.8144237 3.1423656 3.3311267 -1.0302212 -235.19616 0 768700 -235.19621 -235.19621 -0.52993528 2.0911494 -3.3793277 -0.30162752 -235.19621 0 768800 -235.19621 -235.19621 -0.055478656 0.077349555 -0.16332958 -0.080455942 -235.19621 0 768900 -235.19621 -235.19621 -0.077284367 -0.083299079 -0.13040864 -0.018145384 -235.19621 0 769000 -235.19621 -235.19621 9.8564802e-05 -7.8071177e-05 -0.00096926498 0.0013430306 -235.19621 0 769100 -235.19621 -235.19621 -0.00029203434 0.00022469581 -0.00060677182 -0.00049402701 -235.19621 0 769200 -235.19621 -235.19621 3.023787e-06 -4.6655698e-05 4.7130978e-05 8.5960804e-06 -235.19621 0 769300 -235.19621 -235.19621 -1.5066052e-05 -1.2848899e-05 -1.2266503e-05 -2.0082753e-05 -235.19621 0 769348 -235.19621 -235.19621 -1.1200859e-06 -1.8843721e-06 -1.4106466e-06 -6.5238886e-08 -235.19621 0 Loop time of 0.250087 on 1 procs for 781 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196016988 -235.196209755 -235.196209755 Force two-norm initial, final = 0.235244 1.09399e-08 Force max component initial, final = 0.201933 4.04582e-09 Final line search alpha, max atom move = 1 4.04582e-09 Iterations, force evaluations = 781 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17542 | 0.17542 | 0.17542 | 0.0 | 70.14 Neigh | 0.024703 | 0.024703 | 0.024703 | 0.0 | 9.88 Comm | 0.012537 | 0.012537 | 0.012537 | 0.0 | 5.01 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.05 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.25 Other | | 0.03667 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 117 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769348 -235.19562 -235.19562 35.557938 27.711577 20.489262 58.472973 -235.19562 0 769400 -235.19569 -235.19569 -3.0201578 -1.6903136 -0.14696854 -7.2231914 -235.19569 0 769500 -235.1957 -235.1957 -0.069329776 -0.02117987 -0.083053143 -0.10375631 -235.1957 0 769600 -235.1957 -235.1957 -0.08539874 0.03886103 -0.15096301 -0.14409424 -235.1957 0 769700 -235.1957 -235.1957 -0.0029987863 -0.0070406262 -0.0072955767 0.0053398441 -235.1957 0 769800 -235.1957 -235.1957 7.301033e-05 0.00018399494 0.00018812325 -0.00015308721 -235.1957 0 769900 -235.1957 -235.1957 7.7309475e-06 -3.9742512e-05 8.5401147e-05 -2.2465793e-05 -235.1957 0 769958 -235.1957 -235.1957 -8.3613459e-06 -1.896573e-05 -3.085762e-05 2.4739312e-05 -235.1957 0 Loop time of 0.162893 on 1 procs for 610 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 = -235.195620853 -235.195696387 -235.195696387 Force two-norm initial, final = 0.146581 9.46486e-08 Force max component initial, final = 0.125541 6.62558e-08 Final line search alpha, max atom move = 1 6.62558e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11878 | 0.11878 | 0.11878 | 0.0 | 72.92 Neigh | 0.011405 | 0.011405 | 0.011405 | 0.0 | 7.00 Comm | 0.0080538 | 0.0080538 | 0.0080538 | 0.0 | 4.94 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.06 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.28 Other | | 0.02411 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769958 -235.19551 -235.19551 11.963745 9.3397966 6.9269775 19.62446 -235.19551 0 770000 -235.19552 -235.19552 -0.10236797 -0.17121754 0.20765762 -0.34354398 -235.19552 0 770100 -235.19552 -235.19552 -0.25308056 -0.34730142 -0.27521968 -0.13672057 -235.19552 0 770200 -235.19552 -235.19552 -0.0086131062 -0.0130879 -0.002866004 -0.0098854146 -235.19552 0 770288 -235.19552 -235.19552 -0.006352189 -0.0094665352 -0.0059990432 -0.0035909885 -235.19552 0 Loop time of 0.0821002 on 1 procs for 330 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 = -235.195514137 -235.19552259 -235.19552259 Force two-norm initial, final = 0.0492624 3.89098e-05 Force max component initial, final = 0.0421358 2.03261e-05 Final line search alpha, max atom move = 1 2.03261e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062369 | 0.062369 | 0.062369 | 0.0 | 75.97 Neigh | 0.0027339 | 0.0027339 | 0.0027339 | 0.0 | 3.33 Comm | 0.0039165 | 0.0039165 | 0.0039165 | 0.0 | 4.77 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.04 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.30 Other | | 0.0128 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770288 -235.19569 -235.19569 -11.802012 -9.2546443 -6.8255954 -19.325796 -235.19569 0 770300 -235.19569 -235.19569 -0.26960954 -0.18628766 -0.12925118 -0.49328976 -235.19569 0 770400 -235.1957 -235.1957 -0.022411054 -0.034904234 -0.023526869 -0.0088020584 -235.1957 0 770500 -235.1957 -235.1957 0.030984701 0.042793637 0.033029231 0.017131236 -235.1957 0 770600 -235.1957 -235.1957 0.025473468 0.037885395 0.021022878 0.01751213 -235.1957 0 770700 -235.1957 -235.1957 0.0048126002 0.0038338022 0.0041663163 0.0064376821 -235.1957 0 770800 -235.1957 -235.1957 0.0021866728 0.0049647651 0.0055277314 -0.0039324782 -235.1957 0 770900 -235.1957 -235.1957 0.011565543 0.0054938302 0.011430015 0.017772782 -235.1957 0 771000 -235.1957 -235.1957 -0.00053991868 -0.0043274377 0.00095636369 0.001751318 -235.1957 0 771100 -235.1957 -235.1957 0.00015798025 0.00013748331 0.00019000659 0.00014645083 -235.1957 0 771200 -235.1957 -235.1957 7.4165872e-08 -1.1795475e-07 1.0504325e-07 2.3540912e-07 -235.1957 0 771297 -235.1957 -235.1957 -3.8054726e-09 2.1842874e-08 2.5493876e-09 -3.5808679e-08 -235.1957 0 Loop time of 0.259758 on 1 procs for 1009 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 = -235.195687069 -235.195695264 -235.195695264 Force two-norm initial, final = 0.0485613 9.07051e-11 Force max component initial, final = 0.0414953 7.68873e-11 Final line search alpha, max atom move = 1 7.68873e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20206 | 0.20206 | 0.20206 | 0.0 | 77.79 Neigh | 0.0027637 | 0.0027637 | 0.0027637 | 0.0 | 1.06 Comm | 0.012506 | 0.012506 | 0.012506 | 0.0 | 4.81 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.05 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.29 Other | | 0.04154 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771297 -235.19613 -235.19613 -34.665228 -27.332373 -19.88667 -56.776639 -235.19613 0 771300 -235.19614 -235.19614 -8.9088981 -9.567219 -8.8858047 -8.2736707 -235.19614 0 771400 -235.19621 -235.19621 -1.2401015 -3.0724172 1.2082782 -1.8561657 -235.19621 0 771500 -235.19621 -235.19621 0.017180958 0.066040924 0.043349264 -0.057847313 -235.19621 0 771600 -235.19621 -235.19621 0.00073109271 -0.0055131941 -0.0022559267 0.0099623989 -235.19621 0 771700 -235.19621 -235.19621 0.001758252 0.0010109653 0.0029159668 0.0013478238 -235.19621 0 771737 -235.19621 -235.19621 0.00014749452 0.00039619165 1.6613434e-05 2.9678463e-05 -235.19621 0 Loop time of 0.120984 on 1 procs for 440 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19613482 -235.196207564 -235.196207564 Force two-norm initial, final = 0.142675 8.58013e-07 Force max component initial, final = 0.121905 8.50605e-07 Final line search alpha, max atom move = 1 8.50605e-07 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085254 | 0.085254 | 0.085254 | 0.0 | 70.47 Neigh | 0.011714 | 0.011714 | 0.011714 | 0.0 | 9.68 Comm | 0.0062089 | 0.0062089 | 0.0062089 | 0.0 | 5.13 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.05 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.28 Other | | 0.01741 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 68 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771737 -235.1968 -235.1968 -54.183679 -43.029924 -30.392933 -89.128181 -235.1968 0 771800 -235.19693 -235.19693 4.9982744 4.1636329 3.9761067 6.8550837 -235.19693 0 771900 -235.19694 -235.19694 -3.6705979 -4.5530843 -4.6495233 -1.8091859 -235.19694 0 772000 -235.19695 -235.19695 -0.85559657 0.32880819 0.49987896 -3.3954769 -235.19695 0 772100 -235.19698 -235.19698 -3.8276232 -4.4962595 -4.555829 -2.430781 -235.19698 0 772200 -235.19698 -235.19698 -0.10596472 -0.079568184 -0.11240419 -0.12592178 -235.19698 0 772300 -235.19698 -235.19698 0.019648525 -0.0013705173 -0.071808339 0.13212443 -235.19698 0 772400 -235.19698 -235.19698 -0.0046039786 -0.0056486677 -0.0053423675 -0.0028209007 -235.19698 0 772500 -235.19698 -235.19698 0.013064742 0.0089258636 0.014288339 0.015980024 -235.19698 0 772600 -235.19698 -235.19698 0.0079697588 0.0082518799 0.0056405523 0.010016844 -235.19698 0 772678 -235.19698 -235.19698 0.012379334 0.014267779 0.017146832 0.0057233917 -235.19698 0 Loop time of 0.372722 on 1 procs for 941 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196800581 -235.196980559 -235.196980559 Force two-norm initial, final = 0.223449 5.0474e-05 Force max component initial, final = 0.191357 3.68095e-05 Final line search alpha, max atom move = 1 3.68095e-05 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19803 | 0.19803 | 0.19803 | 0.0 | 53.13 Neigh | 0.11038 | 0.11038 | 0.11038 | 0.0 | 29.61 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 5.85 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.18 Other | | 0.04172 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 614 Dangerous builds = 548 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772678 -235.19956 -235.19956 -129.52144 -120.74171 -52.000371 -215.82223 -235.19956 0 772700 -235.19999 -235.19999 -22.214892 -41.1815 -40.708667 15.245491 -235.19999 0 772800 -235.20141 -235.20141 45.745089 23.687524 35.622261 77.925481 -235.20141 0 772900 -235.20156 -235.20156 -1.4278843 -3.1525179 -2.9745387 1.8434037 -235.20156 0 773000 -235.20157 -235.20157 2.6276497 3.4534919 3.3544275 1.0750295 -235.20157 0 773100 -235.20166 -235.20166 -0.88810907 -0.28338654 -0.33622067 -2.04472 -235.20166 0 773200 -235.20169 -235.20169 -2.7275643 -1.5476245 -4.436985 -2.1980835 -235.20169 0 773300 -235.20169 -235.20169 0.23902773 0.57454673 0.42676136 -0.28422491 -235.20169 0 773400 -235.20169 -235.20169 0.16556986 -0.075619159 0.29497118 0.27735755 -235.20169 0 773485 -235.20169 -235.20169 0.0092304826 0.010252049 0.019306361 -0.0018669628 -235.20169 0 Loop time of 0.360745 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199559194 -235.201690665 -235.201690665 Force two-norm initial, final = 0.547355 5.48216e-05 Force max component initial, final = 0.463326 4.14224e-05 Final line search alpha, max atom move = 1 4.14224e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16713 | 0.16713 | 0.16713 | 0.0 | 46.33 Neigh | 0.13595 | 0.13595 | 0.13595 | 0.0 | 37.69 Comm | 0.02218 | 0.02218 | 0.02218 | 0.0 | 6.15 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.03 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.16 Other | | 0.03479 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 742 Dangerous builds = 658 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773485 -235.21778 -235.21778 -186.0442 -162.30066 -75.51754 -320.31439 -235.21778 0 773500 -235.21993 -235.21993 -318.36922 -413.72944 -385.17448 -156.20374 -235.21993 0 773600 -235.2216 -235.2216 -13.454646 -11.416624 -11.6028 -17.344514 -235.2216 0 773700 -235.2222 -235.2222 -3.030288 -4.5292099 -4.3198196 -0.24183458 -235.2222 0 773800 -235.2223 -235.2223 2.7032635 1.6306177 1.738274 4.7408989 -235.2223 0 773900 -235.22232 -235.22232 -1.5491718 -2.9171512 -2.8415284 1.1111642 -235.22232 0 774000 -235.22233 -235.22233 -1.1885294 -0.52606355 -1.182902 -1.8566228 -235.22233 0 774100 -235.22233 -235.22233 -0.01493131 -0.0018692619 -0.0022894307 -0.040635236 -235.22233 0 774200 -235.22233 -235.22233 -0.01806788 -0.029495354 0.032634482 -0.057342769 -235.22233 0 774300 -235.22233 -235.22233 -0.0028197342 -0.016006309 -0.0079454678 0.015492574 -235.22233 0 774305 -235.22233 -235.22233 0.029564853 0.031960553 0.032712356 0.024021648 -235.22233 0 Loop time of 0.378839 on 1 procs for 820 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 = -235.217779305 -235.222327146 -235.222327146 Force two-norm initial, final = 0.795739 0.000116574 Force max component initial, final = 0.687435 7.01544e-05 Final line search alpha, max atom move = 1 7.01544e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19311 | 0.19311 | 0.19311 | 0.0 | 50.97 Neigh | 0.11983 | 0.11983 | 0.11983 | 0.0 | 31.63 Comm | 0.022517 | 0.022517 | 0.022517 | 0.0 | 5.94 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.04 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.20 Other | | 0.04247 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 619 Dangerous builds = 546 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774305 -235.25032 -235.25032 -148.80553 -101.48106 -79.715927 -265.21961 -235.25032 0 774400 -235.25215 -235.25215 -7.0948745 -6.2413408 -6.1838151 -8.8594677 -235.25215 0 774500 -235.25222 -235.25222 -0.7730011 -4.2741033 -4.1448079 6.099908 -235.25222 0 774600 -235.25242 -235.25242 0.96143106 1.4103995 1.438673 0.035220615 -235.25242 0 774700 -235.25246 -235.25246 -1.9714467 0.56207725 -2.805515 -3.6709024 -235.25246 0 774800 -235.25247 -235.25247 0.12634859 -0.470529 -0.12100704 0.97058181 -235.25247 0 774900 -235.25247 -235.25247 0.013008859 0.0082709719 0.021031201 0.0097244055 -235.25247 0 775000 -235.25247 -235.25247 0.091251484 0.047281431 0.1275344 0.09893862 -235.25247 0 775100 -235.25247 -235.25247 0.022809201 0.0076406366 0.036600684 0.024186282 -235.25247 0 775200 -235.25247 -235.25247 -0.00051371333 -0.015333418 -0.00044623916 0.014238517 -235.25247 0 775300 -235.25247 -235.25247 -0.0061025083 0.00020413152 -0.003826158 -0.014685498 -235.25247 0 775395 -235.25247 -235.25247 -2.3615903e-06 2.0914796e-05 -2.9015098e-05 1.0155311e-06 -235.25247 0 Loop time of 0.391922 on 1 procs for 1090 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.250315325 -235.252466665 -235.252466665 Force two-norm initial, final = 0.638255 2.59211e-07 Force max component initial, final = 0.568944 6.49081e-08 Final line search alpha, max atom move = 0.5 3.2454e-08 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22154 | 0.22154 | 0.22154 | 0.0 | 56.53 Neigh | 0.10116 | 0.10116 | 0.10116 | 0.0 | 25.81 Comm | 0.022639 | 0.022639 | 0.022639 | 0.0 | 5.78 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.20 Other | | 0.04568 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 578 Dangerous builds = 525 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775395 -235.28017 -235.28017 -120.49587 -71.832782 -83.326952 -206.32789 -235.28017 0 775400 -235.2803 -235.2803 4.3876989 -3.396329 -2.9385858 19.498012 -235.2803 0 775500 -235.28113 -235.28113 1.6172374 1.8593262 1.6966555 1.2957305 -235.28113 0 775600 -235.28114 -235.28114 0.64167174 0.88252051 0.58216089 0.46033382 -235.28114 0 775700 -235.28115 -235.28115 -0.25861904 -1.741167 0.26054117 0.70476876 -235.28115 0 775800 -235.28115 -235.28115 0.34992837 0.15279934 0.11522853 0.78175724 -235.28115 0 775900 -235.28115 -235.28115 -0.023486468 0.018937754 -0.10983163 0.020434469 -235.28115 0 776000 -235.28115 -235.28115 -0.0034869751 -0.0029683154 0.0030424452 -0.010535055 -235.28115 0 776066 -235.28115 -235.28115 1.6013306e-05 3.0875714e-05 2.3163275e-05 -5.9990718e-06 -235.28115 0 Loop time of 0.223707 on 1 procs for 671 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 = -235.280169424 -235.281148998 -235.281148998 Force two-norm initial, final = 0.504303 1.48293e-07 Force max component initial, final = 0.442474 6.61832e-08 Final line search alpha, max atom move = 0.5 3.30916e-08 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15222 | 0.15222 | 0.15222 | 0.0 | 68.04 Neigh | 0.027397 | 0.027397 | 0.027397 | 0.0 | 12.25 Comm | 0.01153 | 0.01153 | 0.01153 | 0.0 | 5.15 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.04 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.28 Other | | 0.03185 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 150 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776066 -235.30169 -235.30169 -120.66605 -82.968572 -90.854584 -188.17499 -235.30169 0 776100 -235.30189 -235.30189 -21.564975 -26.500855 -27.0944 -11.099669 -235.30189 0 776200 -235.30209 -235.30209 -8.4442077 -3.6000349 -2.6975254 -19.035063 -235.30209 0 776300 -235.30218 -235.30218 7.2761143 4.7599887 4.1387495 12.929605 -235.30218 0 776400 -235.30224 -235.30224 -8.031226 -9.8301233 -10.102762 -4.160793 -235.30224 0 776500 -235.30227 -235.30227 -3.6062518 -1.5359138 -1.0866607 -8.1961809 -235.30227 0 776600 -235.30229 -235.30229 3.6633946 2.3653087 2.0334441 6.591431 -235.30229 0 776700 -235.30231 -235.30231 -4.4641068 -5.4149658 -5.5631896 -2.4141651 -235.30231 0 776800 -235.30232 -235.30232 -1.6599648 -0.36243387 -0.073584804 -4.5438757 -235.30232 0 776900 -235.30233 -235.30233 2.7341002 1.8292449 1.5928228 4.780233 -235.30233 0 777000 -235.30233 -235.30233 -2.543262 -3.2503775 -3.372602 -1.0068066 -235.30233 0 777100 -235.30234 -235.30234 -0.77012847 0.39979284 0.65862423 -3.3688025 -235.30234 0 777200 -235.3024 -235.3024 0.86432076 0.88703379 0.88096107 0.82496743 -235.3024 0 777300 -235.30241 -235.30241 -0.033514531 -0.023019139 -0.092340106 0.014815651 -235.30241 0 777400 -235.30242 -235.30242 -1.3752954 -0.66416776 -1.9296371 -1.5320814 -235.30242 0 777500 -235.30242 -235.30242 -0.027809891 -0.032532924 -0.02516074 -0.025736008 -235.30242 0 777600 -235.30242 -235.30242 -0.0041990537 -0.0055793482 -0.0013734013 -0.0056444116 -235.30242 0 777700 -235.30242 -235.30242 -0.0058470367 -0.002559317 -0.010594267 -0.0043875261 -235.30242 0 777800 -235.30242 -235.30242 -0.0061069426 -0.003055379 -0.0103606 -0.0049048485 -235.30242 0 777900 -235.30242 -235.30242 -4.2362821e-05 -0.0020229432 0.0013419358 0.00055391895 -235.30242 0 778000 -235.30242 -235.30242 -0.00081805215 0.00081145879 -0.00061324516 -0.0026523701 -235.30242 0 778100 -235.30242 -235.30242 0.00029525439 1.7631397e-05 -0.00033773102 0.0012058628 -235.30242 0 778200 -235.30242 -235.30242 0.00010412372 -0.00034930363 0.00056098016 0.00010069463 -235.30242 0 778300 -235.30242 -235.30242 1.7855061e-06 -1.2742581e-06 3.9722807e-06 2.6584956e-06 -235.30242 0 778355 -235.30242 -235.30242 -6.0885538e-06 -9.9436108e-06 -4.060581e-06 -4.2614696e-06 -235.30242 0 Loop time of 1.05085 on 1 procs for 2289 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 = -235.301689307 -235.302415333 -235.302415333 Force two-norm initial, final = 0.483756 3.53297e-08 Force max component initial, final = 0.403451 2.13107e-08 Final line search alpha, max atom move = 1 2.13107e-08 Iterations, force evaluations = 2289 4577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4928 | 0.4928 | 0.4928 | 0.0 | 46.90 Neigh | 0.38612 | 0.38612 | 0.38612 | 0.0 | 36.74 Comm | 0.065357 | 0.065357 | 0.065357 | 0.0 | 6.22 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.03 Modify | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.17 Other | | 0.1044 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 2007 Dangerous builds = 1869 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778355 -235.31484 -235.31484 -126.15211 -98.488291 -89.631022 -190.33702 -235.31484 0 778400 -235.3151 -235.3151 6.1165957 12.557389 13.588574 -7.7961761 -235.3151 0 778500 -235.31556 -235.31556 -2.2113264 -0.726662 -0.34333647 -5.5639808 -235.31556 0 778600 -235.31557 -235.31557 2.7490901 1.6865126 1.3747726 5.1859849 -235.31557 0 778700 -235.31558 -235.31558 -3.3434986 -4.1270922 -4.2949511 -1.6084525 -235.31558 0 778800 -235.31568 -235.31568 -6.0159501 -8.3880662 -3.7761054 -5.8836788 -235.31568 0 778900 -235.31569 -235.31569 -1.519479 -2.8920728 0.22535461 -1.8917188 -235.31569 0 779000 -235.31569 -235.31569 0.077357253 0.083909894 0.05806341 0.090098454 -235.31569 0 779100 -235.31569 -235.31569 -0.023603195 0.012129656 -0.01482736 -0.068111879 -235.31569 0 779200 -235.31569 -235.31569 0.00043837307 0.0043125287 0.0021925293 -0.0051899388 -235.31569 0 779300 -235.31569 -235.31569 0.012759936 0.012428634 0.01303305 0.012818125 -235.31569 0 779367 -235.31569 -235.31569 -0.001986611 -0.0015084198 -0.001620856 -0.0028305572 -235.31569 0 Loop time of 0.390092 on 1 procs for 1012 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.314843496 -235.315692269 -235.315692269 Force two-norm initial, final = 0.499565 7.93501e-06 Force max component initial, final = 0.407991 6.06764e-06 Final line search alpha, max atom move = 1 6.06764e-06 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20196 | 0.20196 | 0.20196 | 0.0 | 51.77 Neigh | 0.12149 | 0.12149 | 0.12149 | 0.0 | 31.14 Comm | 0.023703 | 0.023703 | 0.023703 | 0.0 | 6.08 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.17 Other | | 0.04214 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 709 Dangerous builds = 636 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779367 -235.32244 -235.32244 -128.69179 -103.83064 -80.547765 -201.69696 -235.32244 0 779400 -235.32274 -235.32274 8.7629235 16.842281 18.019141 -8.5726509 -235.32274 0 779500 -235.32363 -235.32363 -5.4014946 -4.8271208 -4.6381843 -6.7391786 -235.32363 0 779600 -235.32365 -235.32365 -1.9218046 -3.7293853 -4.2088982 2.1728698 -235.32365 0 779700 -235.32366 -235.32366 2.243566 3.2171793 3.4566306 0.056887947 -235.32366 0 779800 -235.32367 -235.32367 -3.2951097 -2.8073619 -2.6480734 -4.4298936 -235.32367 0 779900 -235.32368 -235.32368 -1.3657108 -2.755724 -3.1263417 1.7849331 -235.32368 0 780000 -235.32369 -235.32369 2.526174 3.2142704 3.3777622 0.98648932 -235.32369 0 780100 -235.3237 -235.3237 -2.0380753 -0.85956775 -0.51941165 -4.7352466 -235.3237 0 780200 -235.32381 -235.32381 -1.2830303 -1.1606652 -1.0638632 -1.6245623 -235.32381 0 780300 -235.32382 -235.32382 -2.3801081 -4.1863451 -1.8707873 -1.0831919 -235.32382 0 780400 -235.32382 -235.32382 -0.086824091 -0.43681249 0.18818819 -0.011847971 -235.32382 0 780500 -235.32382 -235.32382 -0.058833492 -0.033440676 -0.019212197 -0.1238476 -235.32382 0 780600 -235.32382 -235.32382 -0.015288425 -0.0055704569 -0.0086797712 -0.031615047 -235.32382 0 780700 -235.32382 -235.32382 -0.012965607 -0.035018688 -0.010404961 0.0065268282 -235.32382 0 780800 -235.32382 -235.32382 0.0072508698 0.037270089 -0.10183106 0.086313583 -235.32382 0 780861 -235.32382 -235.32382 -0.00035289719 -0.00040202226 0.0013512668 -0.0020079361 -235.32382 0 Loop time of 0.654625 on 1 procs for 1494 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 = -235.32243798 -235.323823562 -235.323823562 Force two-norm initial, final = 0.518102 7.97655e-06 Force max component initial, final = 0.432225 4.30335e-06 Final line search alpha, max atom move = 1 4.30335e-06 Iterations, force evaluations = 1494 2987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31224 | 0.31224 | 0.31224 | 0.0 | 47.70 Neigh | 0.2344 | 0.2344 | 0.2344 | 0.0 | 35.81 Comm | 0.041144 | 0.041144 | 0.041144 | 0.0 | 6.29 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.03 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.17 Other | | 0.0655 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1352 Dangerous builds = 1220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780861 -235.32864 -235.32864 -116.48729 -88.485907 -63.288122 -197.68784 -235.32864 0 780900 -235.32938 -235.32938 -10.242442 -19.70052 -21.646801 10.619997 -235.32938 0 781000 -235.32967 -235.32967 6.5376118 11.544398 12.577683 -4.5092457 -235.32967 0 781100 -235.32984 -235.32984 -13.799503 -12.231616 -11.819128 -17.347764 -235.32984 0 781200 -235.32995 -235.32995 -4.2726336 -8.7708072 -9.9559684 5.9088748 -235.32995 0 781300 -235.33003 -235.33003 3.647065 6.2263241 6.8818361 -2.166965 -235.33003 0 781400 -235.33009 -235.33009 -8.2666277 -7.3964542 -7.1276159 -10.275813 -235.33009 0 781500 -235.33013 -235.33013 -2.8521164 -5.7228507 -6.5495533 3.7160549 -235.33013 0 781600 -235.33023 -235.33023 -2.8335176 -3.8691654 -4.1810184 -0.45036914 -235.33023 0 781700 -235.33045 -235.33045 0.46454653 -0.43292266 1.0907415 0.73582074 -235.33045 0 781800 -235.33045 -235.33045 1.3648462 1.8109442 1.0465787 1.2370157 -235.33045 0 781900 -235.33045 -235.33045 0.34489897 0.37204679 0.36478769 0.29786243 -235.33045 0 782000 -235.33045 -235.33045 0.076683415 0.084319616 0.16720463 -0.021474003 -235.33045 0 782100 -235.33045 -235.33045 0.00032041159 0.0005267551 0.00039369634 4.0783321e-05 -235.33045 0 782200 -235.33045 -235.33045 9.7708923e-05 0.00025271738 4.716711e-05 -6.7577255e-06 -235.33045 0 782300 -235.33045 -235.33045 6.4908315e-07 1.1773103e-06 2.0886205e-06 -1.3186813e-06 -235.33045 0 782385 -235.33045 -235.33045 9.7537228e-07 4.8499236e-07 9.8825694e-07 1.4528675e-06 -235.33045 0 Loop time of 0.669959 on 1 procs for 1524 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328639617 -235.330453373 -235.330453373 Force two-norm initial, final = 0.486325 3.91765e-09 Force max component initial, final = 0.423488 3.11292e-09 Final line search alpha, max atom move = 1 3.11292e-09 Iterations, force evaluations = 1524 3047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31471 | 0.31471 | 0.31471 | 0.0 | 46.97 Neigh | 0.24486 | 0.24486 | 0.24486 | 0.0 | 36.55 Comm | 0.041857 | 0.041857 | 0.041857 | 0.0 | 6.25 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.03 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.18 Other | | 0.06712 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1350 Dangerous builds = 1237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782385 -235.33388 -235.33388 -76.201995 -54.65156 -48.823773 -125.13065 -235.33388 0 782400 -235.33399 -235.33399 7.4229891 20.962929 25.12458 -23.818541 -235.33399 0 782500 -235.33435 -235.33435 -2.811745 -5.3508899 -6.370602 3.2862568 -235.33435 0 782600 -235.33437 -235.33437 2.1839291 3.5612257 4.1113393 -1.1207776 -235.33437 0 782700 -235.33439 -235.33439 -4.6376096 -4.1030114 -3.8768781 -5.9329393 -235.33439 0 782800 -235.3345 -235.3345 -6.655969 -8.930606 -9.9374636 -1.0998372 -235.3345 0 782900 -235.33452 -235.33452 -0.36958721 -0.43830295 -0.3362952 -0.33416348 -235.33452 0 783000 -235.33452 -235.33452 -0.20475279 -0.30634003 0.23788033 -0.54579868 -235.33452 0 783100 -235.33452 -235.33452 0.020505032 -1.5709281e-06 0.033767582 0.027749084 -235.33452 0 783200 -235.33452 -235.33452 -0.023843248 -0.021067024 -0.023326098 -0.027136621 -235.33452 0 783300 -235.33452 -235.33452 -2.2421802e-05 0.00041275559 0.00063586042 -0.0011158814 -235.33452 0 783400 -235.33452 -235.33452 -0.0011676451 -0.00064444037 -0.00092874876 -0.0019297463 -235.33452 0 783482 -235.33452 -235.33452 -2.219359e-06 7.0582982e-05 -6.6381095e-05 -1.0859964e-05 -235.33452 0 Loop time of 0.435115 on 1 procs for 1097 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 = -235.333883835 -235.334523736 -235.334523736 Force two-norm initial, final = 0.312158 4.13145e-07 Force max component initial, final = 0.267954 1.51093e-07 Final line search alpha, max atom move = 0.5 7.55465e-08 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22792 | 0.22792 | 0.22792 | 0.0 | 52.38 Neigh | 0.1311 | 0.1311 | 0.1311 | 0.0 | 30.13 Comm | 0.025959 | 0.025959 | 0.025959 | 0.0 | 5.97 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.04 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.19 Other | | 0.04915 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 716 Dangerous builds = 622 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783482 -235.3355 -235.3355 5.1333911 14.408773 -2.726994 3.7183946 -235.3355 0 783500 -235.33551 -235.33551 -3.9931541 -2.2837342 -4.9212508 -4.7744773 -235.33551 0 783600 -235.33553 -235.33553 0.68686316 0.58560311 0.42101936 1.053967 -235.33553 0 783700 -235.33553 -235.33553 0.024319644 0.045651813 -0.028545897 0.055853015 -235.33553 0 783800 -235.33553 -235.33553 0.014737731 -0.0058923444 0.034859773 0.015245763 -235.33553 0 783900 -235.33553 -235.33553 4.470821e-05 -0.0013630814 -0.0017593646 0.0032565706 -235.33553 0 784000 -235.33553 -235.33553 -0.00032485788 0.0017721892 -0.0015106945 -0.0012360683 -235.33553 0 784055 -235.33553 -235.33553 -0.00011195052 0.0002731746 -0.0010246919 0.00041566569 -235.33553 0 Loop time of 0.165052 on 1 procs for 573 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335497142 -235.33552555 -235.33552555 Force two-norm initial, final = 0.0342499 2.64801e-06 Force max component initial, final = 0.0308473 2.1939e-06 Final line search alpha, max atom move = 1 2.1939e-06 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10878 | 0.10878 | 0.10878 | 0.0 | 65.91 Neigh | 0.024141 | 0.024141 | 0.024141 | 0.0 | 14.63 Comm | 0.0088177 | 0.0088177 | 0.0088177 | 0.0 | 5.34 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.04 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.25 Other | | 0.02283 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 130 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784055 -235.33045 -235.33045 93.741101 71.877235 52.567105 156.77896 -235.33045 0 784100 -235.33105 -235.33105 6.0501946 3.5282389 2.2937054 12.32864 -235.33105 0 784200 -235.3311 -235.3311 -7.9990032 -9.5621596 -10.231903 -4.2029469 -235.3311 0 784300 -235.33113 -235.33113 -3.0662089 -1.4281367 -0.61367378 -7.1568161 -235.33113 0 784400 -235.33115 -235.33115 3.4233168 2.2108307 1.6124484 6.4466714 -235.33115 0 784500 -235.33117 -235.33117 -4.7131796 -5.5668707 -5.9135496 -2.6591186 -235.33117 0 784600 -235.33118 -235.33118 -1.876846 -0.66969111 -0.08018235 -4.8806644 -235.33118 0 784700 -235.33119 -235.33119 2.6669304 1.7476964 1.3026959 4.9503987 -235.33119 0 784800 -235.3312 -235.3312 -3.1907467 -3.8752364 -4.1538569 -1.5431468 -235.3312 0 784900 -235.33121 -235.33121 -1.1321056 -0.11741004 0.36589275 -3.6447994 -235.33121 0 785000 -235.33122 -235.33122 2.3491258 1.6057123 1.2478564 4.1938086 -235.33122 0 785100 -235.33122 -235.33122 -2.0542428 -2.5863069 -2.8047587 -0.77166281 -235.33122 0 785200 -235.3313 -235.3313 -0.27104165 2.487952 3.2262187 -6.5272956 -235.3313 0 785300 -235.33131 -235.33131 -0.25118287 -0.25892263 -0.35266663 -0.14195936 -235.33131 0 785400 -235.33131 -235.33131 -0.016764153 0.034630209 0.016851371 -0.10177404 -235.33131 0 785500 -235.33131 -235.33131 0.037437007 0.014970389 0.057014658 0.040325975 -235.33131 0 785600 -235.33131 -235.33131 0.0012107999 -0.0044292884 0.0041072105 0.0039544776 -235.33131 0 785700 -235.33131 -235.33131 0.005917335 -0.00011033736 0.017683661 0.00017868135 -235.33131 0 785800 -235.33131 -235.33131 0.0042842388 0.0030861246 0.0070318183 0.0027347736 -235.33131 0 785900 -235.33131 -235.33131 -0.0018840956 -0.0021573823 -0.0018011042 -0.0016938002 -235.33131 0 785999 -235.33131 -235.33131 2.6625122e-07 -6.3868429e-05 0.0001467358 -8.2068617e-05 -235.33131 0 Loop time of 0.855424 on 1 procs for 1944 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 = -235.330445291 -235.331309783 -235.331309783 Force two-norm initial, final = 0.388144 3.87921e-07 Force max component initial, final = 0.33564 3.14215e-07 Final line search alpha, max atom move = 1 3.14215e-07 Iterations, force evaluations = 1944 3888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39486 | 0.39486 | 0.39486 | 0.0 | 46.16 Neigh | 0.32188 | 0.32188 | 0.32188 | 0.0 | 37.63 Comm | 0.05438 | 0.05438 | 0.05438 | 0.0 | 6.36 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.03 Modify | 0.0015023 | 0.0015023 | 0.0015023 | 0.0 | 0.18 Other | | 0.08254 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1876 Dangerous builds = 1680 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785999 -235.32255 -235.32255 152.15787 120.43932 77.120722 258.91357 -235.32255 0 786000 -235.32264 -235.32264 -32.300909 -59.879193 -96.158748 59.135215 -235.32264 0 786100 -235.32457 -235.32457 -11.890096 -14.283216 -15.237781 -6.1492921 -235.32457 0 786200 -235.32464 -235.32464 -4.2979936 -1.9315007 -0.80286029 -10.15962 -235.32464 0 786300 -235.32469 -235.32469 4.6816122 2.3431544 1.2724719 10.42921 -235.32469 0 786400 -235.32474 -235.32474 -7.5340128 -9.0630299 -9.6390103 -3.8999982 -235.32474 0 786500 -235.32477 -235.32477 -3.035441 -1.3643192 -0.59787054 -7.1441333 -235.32477 0 786600 -235.32479 -235.32479 3.6205582 2.1550632 1.4979782 7.2086331 -235.32479 0 786700 -235.32481 -235.32481 -5.3833184 -6.4124322 -6.7855814 -2.9519417 -235.32481 0 786800 -235.32502 -235.32502 -1.1430498 -0.67004464 -0.30476846 -2.4543364 -235.32502 0 786900 -235.32505 -235.32505 -0.47570483 -0.49370616 -0.47761872 -0.45578962 -235.32505 0 787000 -235.32506 -235.32506 0.032108358 -0.071967953 0.064490389 0.10380264 -235.32506 0 787100 -235.32506 -235.32506 -0.0180166 0.098467766 -0.18936299 0.036845424 -235.32506 0 787200 -235.32506 -235.32506 -0.010584342 -0.027669012 0.0097477823 -0.013831797 -235.32506 0 787300 -235.32506 -235.32506 -0.010241992 -0.0057494557 -0.01597293 -0.0090035893 -235.32506 0 787400 -235.32506 -235.32506 -0.0057588182 -0.0063002185 -0.0043529416 -0.0066232945 -235.32506 0 787500 -235.32506 -235.32506 0.0011586171 0.00030469017 0.0022927004 0.00087846072 -235.32506 0 787580 -235.32506 -235.32506 0.0053445694 0.0072275162 0.011996702 -0.0031905102 -235.32506 0 Loop time of 0.668603 on 1 procs for 1581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322548394 -235.325056633 -235.325056633 Force two-norm initial, final = 0.638434 3.08652e-05 Force max component initial, final = 0.554441 2.57009e-05 Final line search alpha, max atom move = 1 2.57009e-05 Iterations, force evaluations = 1581 3161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32119 | 0.32119 | 0.32119 | 0.0 | 48.04 Neigh | 0.23665 | 0.23665 | 0.23665 | 0.0 | 35.40 Comm | 0.041524 | 0.041524 | 0.041524 | 0.0 | 6.21 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.03 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.18 Other | | 0.06782 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1369 Dangerous builds = 1206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787580 -235.31468 -235.31468 149.93703 117.39257 88.154746 244.26377 -235.31468 0 787600 -235.31612 -235.31612 -0.73089262 -2.4822746 1.4803129 -1.1907161 -235.31612 0 787700 -235.3162 -235.3162 -4.1128373 -4.9231079 -5.1592324 -2.2561717 -235.3162 0 787800 -235.31621 -235.31621 -1.2394085 -0.15235691 0.27105905 -3.8369275 -235.31621 0 787900 -235.31622 -235.31622 2.3245112 1.5238768 1.2086887 4.2409681 -235.31622 0 788000 -235.3163 -235.3163 0.31397061 0.67021148 0.78601572 -0.51431535 -235.3163 0 788100 -235.31633 -235.31633 -0.21223696 -0.025287048 -0.016218247 -0.5952056 -235.31633 0 788200 -235.31633 -235.31633 0.17302844 -0.34683027 0.26833642 0.59757916 -235.31633 0 788300 -235.31633 -235.31633 0.0001736553 0.0095987097 0.0023396531 -0.011417397 -235.31633 0 788400 -235.31633 -235.31633 0.019968718 0.042499601 0.010510385 0.006896169 -235.31633 0 788500 -235.31633 -235.31633 0.0014502957 0.0036440157 -5.4796135e-06 0.00071235103 -235.31633 0 788505 -235.31633 -235.31633 -0.0034919704 -0.0045482043 -0.003463058 -0.0024646491 -235.31633 0 Loop time of 0.377207 on 1 procs for 925 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.314684174 -235.316329811 -235.316329811 Force two-norm initial, final = 0.614363 1.47133e-05 Force max component initial, final = 0.52328 9.74764e-06 Final line search alpha, max atom move = 1 9.74764e-06 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18924 | 0.18924 | 0.18924 | 0.0 | 50.17 Neigh | 0.1238 | 0.1238 | 0.1238 | 0.0 | 32.82 Comm | 0.023284 | 0.023284 | 0.023284 | 0.0 | 6.17 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.04 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.18 Other | | 0.04005 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 704 Dangerous builds = 614 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788505 -235.3002 -235.3002 131.18971 92.414551 90.726682 210.42791 -235.3002 0 788600 -235.30096 -235.30096 -7.8431763 -9.5517734 -9.9161991 -4.0615565 -235.30096 0 788700 -235.30099 -235.30099 -3.1200237 -1.2873728 -0.7438863 -7.3288119 -235.30099 0 788800 -235.30101 -235.30101 3.4156839 2.1147958 1.7266471 6.4056088 -235.30101 0 788900 -235.3011 -235.3011 -1.0517671 -0.71150876 -0.54327 -1.9005225 -235.3011 0 789000 -235.30114 -235.30114 0.24656191 0.30258343 0.44783668 -0.010734391 -235.30114 0 789100 -235.30115 -235.30115 0.70671106 -1.2076455 2.3700156 0.95776316 -235.30115 0 789200 -235.30115 -235.30115 -0.1089063 -0.12776829 -0.067306965 -0.13164365 -235.30115 0 789300 -235.30115 -235.30115 -0.26884267 -0.4154678 -0.59601477 0.20495456 -235.30115 0 789400 -235.30115 -235.30115 0.0035271896 0.011012806 -0.013067572 0.012636334 -235.30115 0 789500 -235.30115 -235.30115 0.00018346833 -0.00171909 0.0014564571 0.00081303794 -235.30115 0 789600 -235.30115 -235.30115 0.00016201284 8.368449e-05 0.00023855585 0.00016379818 -235.30115 0 789613 -235.30115 -235.30115 5.0599095e-06 5.4139726e-06 4.0626989e-06 5.7030569e-06 -235.30115 0 Loop time of 0.427808 on 1 procs for 1108 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.300199188 -235.301147559 -235.301147559 Force two-norm initial, final = 0.532122 1.27273e-07 Force max component initial, final = 0.450943 3.39893e-08 Final line search alpha, max atom move = 0.5 1.69947e-08 Iterations, force evaluations = 1108 2215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22965 | 0.22965 | 0.22965 | 0.0 | 53.68 Neigh | 0.12285 | 0.12285 | 0.12285 | 0.0 | 28.72 Comm | 0.025665 | 0.025665 | 0.025665 | 0.0 | 6.00 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.04 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.20 Other | | 0.04861 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 702 Dangerous builds = 616 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789613 -235.28244 -235.28244 120.06872 55.314442 83.394258 221.49746 -235.28244 0 789700 -235.28429 -235.28429 -0.82710012 -2.8760907 3.2988002 -2.9040099 -235.28429 0 789800 -235.28433 -235.28433 -2.3492464 1.6616766 -0.92327546 -7.7861402 -235.28433 0 789900 -235.28433 -235.28433 -0.12468955 0.027518286 -0.30295187 -0.098635063 -235.28433 0 790000 -235.28434 -235.28434 -0.010524243 -0.038809688 0.0058388368 0.0013981237 -235.28434 0 790100 -235.28434 -235.28434 0.0060413204 0.0036940582 0.0089588684 0.0054710346 -235.28434 0 790200 -235.28434 -235.28434 1.6613752e-05 1.8220504e-05 1.6528048e-05 1.5092704e-05 -235.28434 0 790223 -235.28434 -235.28434 -3.5966408e-06 -7.8151717e-07 -5.3919404e-06 -4.6164647e-06 -235.28434 0 Loop time of 0.216074 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 = -235.282439485 -235.284335324 -235.284335324 Force two-norm initial, final = 0.529004 1.62654e-08 Force max component initial, final = 0.474786 1.15579e-08 Final line search alpha, max atom move = 1 1.15579e-08 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13521 | 0.13521 | 0.13521 | 0.0 | 62.58 Neigh | 0.039267 | 0.039267 | 0.039267 | 0.0 | 18.17 Comm | 0.011743 | 0.011743 | 0.011743 | 0.0 | 5.43 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.04 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.25 Other | | 0.02923 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 186 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790223 -235.25599 -235.25599 126.56848 75.030971 90.583813 214.09064 -235.25599 0 790300 -235.25677 -235.25677 3.4345673 5.8819906 5.7785648 -1.3568535 -235.25677 0 790400 -235.25681 -235.25681 -6.5362926 -5.8781871 -5.7984993 -7.9321912 -235.25681 0 790500 -235.25683 -235.25683 -2.0799963 -4.5963758 -4.4921503 2.8485371 -235.25683 0 790600 -235.25693 -235.25693 -1.6396784 -2.0163504 -2.7697574 -0.13292753 -235.25693 0 790700 -235.25697 -235.25697 -10.524314 -7.9731193 -8.4426034 -15.157219 -235.25697 0 790800 -235.25698 -235.25698 -0.1991452 -0.13151274 -0.3672623 -0.098660552 -235.25698 0 790900 -235.25698 -235.25698 -0.043391916 -0.13897235 -0.08553489 0.094331492 -235.25698 0 791000 -235.25698 -235.25698 -0.03561708 -0.03665313 -0.028772402 -0.041425707 -235.25698 0 791100 -235.25698 -235.25698 -0.0073705185 -0.0036949738 -0.0053421179 -0.013074464 -235.25698 0 791200 -235.25698 -235.25698 -0.051850143 -0.050796828 -0.060422202 -0.044331401 -235.25698 0 791252 -235.25698 -235.25698 -0.023137034 -0.022905091 -0.025528088 -0.020977923 -235.25698 0 Loop time of 0.433378 on 1 procs for 1029 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.255988058 -235.256979319 -235.256979319 Force two-norm initial, final = 0.526624 9.47151e-05 Force max component initial, final = 0.459024 5.47404e-05 Final line search alpha, max atom move = 1 5.47404e-05 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22025 | 0.22025 | 0.22025 | 0.0 | 50.82 Neigh | 0.13826 | 0.13826 | 0.13826 | 0.0 | 31.90 Comm | 0.026632 | 0.026632 | 0.026632 | 0.0 | 6.15 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.19 Other | | 0.04729 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 730 Dangerous builds = 648 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791252 -235.22461 -235.22461 143.73525 84.030654 89.154367 258.02074 -235.22461 0 791300 -235.22616 -235.22616 5.4978971 2.653175 3.0263893 10.814127 -235.22616 0 791400 -235.22619 -235.22619 -6.6329446 -8.4007385 -8.0517299 -3.4463655 -235.22619 0 791500 -235.22621 -235.22621 -2.8145773 -0.71879998 -0.97864079 -6.7462912 -235.22621 0 791600 -235.22623 -235.22623 3.0891817 1.5841163 1.7721699 5.9112588 -235.22623 0 791700 -235.22624 -235.22624 -4.2223181 -5.2968886 -5.0826115 -2.2874541 -235.22624 0 791800 -235.22625 -235.22625 -1.6202937 -0.081786599 -0.28441114 -4.4946832 -235.22625 0 791900 -235.22626 -235.22626 2.7072575 1.5505946 1.6909925 4.8801856 -235.22626 0 792000 -235.22627 -235.22627 -2.9197525 -3.8071661 -3.6373131 -1.3147783 -235.22627 0 792100 -235.22628 -235.22628 -1.0067417 0.39518526 0.20215057 -3.6175611 -235.22628 0 792200 -235.22629 -235.22629 2.1881491 1.1350905 1.2663936 4.1629632 -235.22629 0 792300 -235.22638 -235.22638 -2.349424 -0.42201886 -0.055260556 -6.5709927 -235.22638 0 792400 -235.22639 -235.22639 -0.063793786 0.090131218 -0.021229421 -0.26028315 -235.22639 0 792500 -235.22639 -235.22639 -0.17796909 -0.37512562 0.0022698253 -0.16105148 -235.22639 0 792600 -235.22639 -235.22639 -0.019634047 -0.044759819 -0.0079919395 -0.0061503837 -235.22639 0 792700 -235.22639 -235.22639 0.0042303834 0.0015421443 0.0063985227 0.0047504833 -235.22639 0 792756 -235.22639 -235.22639 0.0065568727 -0.0072264927 0.017688096 0.009209015 -235.22639 0 Loop time of 0.752679 on 1 procs for 1504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.224613909 -235.226388375 -235.226388375 Force two-norm initial, final = 0.617454 5.45338e-05 Force max component initial, final = 0.553348 3.79427e-05 Final line search alpha, max atom move = 1 3.79427e-05 Iterations, force evaluations = 1504 3007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3202 | 0.3202 | 0.3202 | 0.0 | 42.54 Neigh | 0.31366 | 0.31366 | 0.31366 | 0.0 | 41.67 Comm | 0.048541 | 0.048541 | 0.048541 | 0.0 | 6.45 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.15 Other | | 0.06892 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 1730 Dangerous builds = 1540 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792756 -235.19853 -235.19853 192.24074 144.96247 97.022506 334.73723 -235.19853 0 792800 -235.20216 -235.20216 3.8545664 6.7709025 6.2593351 -1.4665385 -235.20216 0 792900 -235.20222 -235.20222 -8.7756454 -7.8516547 -7.9339209 -10.54136 -235.20222 0 793000 -235.20227 -235.20227 -3.6350009 -7.695117 -6.9699423 3.7600565 -235.20227 0 793100 -235.20231 -235.20231 3.0848308 5.111848 4.746139 -0.60349456 -235.20231 0 793200 -235.20259 -235.20259 1.0237725 -0.099174318 0.16961036 3.0008814 -235.20259 0 793300 -235.20264 -235.20264 -3.5029764 -3.0668119 -2.4854387 -4.9566786 -235.20264 0 793400 -235.20264 -235.20264 -2.1975045 -2.8093577 -2.2497681 -1.5333878 -235.20264 0 793500 -235.20265 -235.20265 -0.84709654 -0.7358978 -1.1661605 -0.63923128 -235.20265 0 793600 -235.20265 -235.20265 -0.021544912 -0.018159812 -0.01933352 -0.027141403 -235.20265 0 793700 -235.20265 -235.20265 0.0013274675 0.0035680049 -2.8134114e-05 0.0004425318 -235.20265 0 793800 -235.20265 -235.20265 0.0060141352 0.012724308 -0.000258176 0.0055762738 -235.20265 0 793815 -235.20265 -235.20265 -0.00078273946 -0.0059016463 0.0083763102 -0.0048228823 -235.20265 0 Loop time of 0.456847 on 1 procs for 1059 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198532137 -235.202645445 -235.202645445 Force two-norm initial, final = 0.818063 2.73126e-05 Force max component initial, final = 0.71808 1.79803e-05 Final line search alpha, max atom move = 1 1.79803e-05 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22256 | 0.22256 | 0.22256 | 0.0 | 48.72 Neigh | 0.15706 | 0.15706 | 0.15706 | 0.0 | 34.38 Comm | 0.027999 | 0.027999 | 0.027999 | 0.0 | 6.13 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.18 Other | | 0.04827 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 796 Dangerous builds = 683 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793815 -235.1909 -235.1909 200.10985 177.98461 87.273869 335.07109 -235.1909 0 793900 -235.19441 -235.19441 -8.8409738 -18.220344 -18.135155 9.8325781 -235.19441 0 794000 -235.1946 -235.1946 6.2732086 10.029347 10.003324 -1.2130453 -235.1946 0 794100 -235.19471 -235.19471 -11.252173 -10.282536 -10.180151 -13.293833 -235.19471 0 794200 -235.19502 -235.19502 4.3238893 5.0169953 5.0066838 2.9479888 -235.19502 0 794300 -235.19503 -235.19503 -2.9123041 -2.329579 -2.3105748 -4.0967586 -235.19503 0 794400 -235.19503 -235.19503 -1.4090247 -2.8260848 -2.8049925 1.4040031 -235.19503 0 794500 -235.19504 -235.19504 3.1040822 3.6416174 3.612418 2.0582113 -235.19504 0 794600 -235.19517 -235.19517 -0.45624625 0.22330647 0.15864489 -1.7506901 -235.19517 0 794700 -235.19517 -235.19517 0.76628221 0.53978658 0.90019273 0.8588673 -235.19517 0 794800 -235.19517 -235.19517 0.023204917 -0.044887868 0.1452955 -0.030792884 -235.19517 0 794900 -235.19517 -235.19517 0.049805515 0.083666858 0.028922793 0.036826896 -235.19517 0 794919 -235.19517 -235.19517 0.00462058 -0.0068267807 0.0067126275 0.013975893 -235.19517 0 Loop time of 0.610724 on 1 procs for 1104 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 = -235.190901038 -235.195173263 -235.195173263 Force two-norm initial, final = 0.8443 3.69356e-05 Force max component initial, final = 0.719108 2.99894e-05 Final line search alpha, max atom move = 1 2.99894e-05 Iterations, force evaluations = 1104 2207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25883 | 0.25883 | 0.25883 | 0.0 | 42.38 Neigh | 0.25414 | 0.25414 | 0.25414 | 0.0 | 41.61 Comm | 0.039788 | 0.039788 | 0.039788 | 0.0 | 6.51 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.15 Other | | 0.05687 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 1227 Dangerous builds = 1087 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794919 -235.1942 -235.1942 83.593542 68.239931 50.331987 132.20871 -235.1942 0 795000 -235.19451 -235.19451 -1.9227415 -3.8708518 -3.9042338 2.006861 -235.19451 0 795100 -235.19453 -235.19453 2.5583588 3.3891428 3.4099411 0.87599252 -235.19453 0 795200 -235.19453 -235.19453 -2.6884438 -2.0062724 -1.9400439 -4.1190151 -235.19453 0 795300 -235.19456 -235.19456 -1.3018658 -1.1250474 -1.0947291 -1.6858209 -235.19456 0 795400 -235.19457 -235.19457 -0.050461925 0.20354697 -0.074444782 -0.28048796 -235.19457 0 795500 -235.19457 -235.19457 0.23785207 0.30610817 0.26920815 0.1382399 -235.19457 0 795600 -235.19457 -235.19457 -0.0084739592 -0.010873299 0.0064279335 -0.020976512 -235.19457 0 795700 -235.19457 -235.19457 0.0068314683 0.0092353148 0.0013605193 0.0098985709 -235.19457 0 795800 -235.19457 -235.19457 0.01990739 0.033518212 0.030623292 -0.0044193329 -235.19457 0 795900 -235.19457 -235.19457 0.0033833204 0.0023130697 0.0056495613 0.0021873301 -235.19457 0 795908 -235.19457 -235.19457 0.0033505362 0.008134446 0.0043835578 -0.0024663953 -235.19457 0 Loop time of 0.362923 on 1 procs for 989 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 = -235.194202174 -235.1945741 -235.1945741 Force two-norm initial, final = 0.339052 2.37656e-05 Force max component initial, final = 0.28385 1.7467e-05 Final line search alpha, max atom move = 1 1.7467e-05 Iterations, force evaluations = 989 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19579 | 0.19579 | 0.19579 | 0.0 | 53.95 Neigh | 0.10437 | 0.10437 | 0.10437 | 0.0 | 28.76 Comm | 0.021586 | 0.021586 | 0.021586 | 0.0 | 5.95 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.20 Other | | 0.04033 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 592 Dangerous builds = 514 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795908 -235.19387 -235.19387 51.472208 40.259742 32.196201 81.960682 -235.19387 0 796000 -235.194 -235.194 -0.20164756 -0.018108886 -0.30393478 -0.28289901 -235.194 0 796100 -235.19401 -235.19401 -0.39941672 -1.0988449 -0.031436199 -0.067969078 -235.19401 0 796200 -235.19401 -235.19401 -0.16899391 -0.19841234 -0.092242606 -0.21632678 -235.19401 0 796300 -235.19401 -235.19401 0.0021285812 0.0022150807 0.0020643847 0.0021062782 -235.19401 0 796400 -235.19401 -235.19401 0.00015852407 0.00013362861 0.00015027658 0.00019166701 -235.19401 0 796500 -235.19401 -235.19401 -4.7168793e-10 3.2310031e-08 -5.7718727e-08 2.3993632e-08 -235.19401 0 796536 -235.19401 -235.19401 1.2255577e-07 -1.4767175e-07 -3.478702e-08 5.5012608e-07 -235.19401 0 Loop time of 0.166694 on 1 procs for 628 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193870109 -235.194009327 -235.194009327 Force two-norm initial, final = 0.209038 1.23223e-09 Force max component initial, final = 0.175991 1.18122e-09 Final line search alpha, max atom move = 1 1.18122e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11766 | 0.11766 | 0.11766 | 0.0 | 70.58 Neigh | 0.01509 | 0.01509 | 0.01509 | 0.0 | 9.05 Comm | 0.0085287 | 0.0085287 | 0.0085287 | 0.0 | 5.12 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.04 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.26 Other | | 0.02491 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 88 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796536 -235.19369 -235.19369 25.821186 20.212043 16.271916 40.979599 -235.19369 0 796600 -235.19372 -235.19372 1.4680606 0.39242073 -0.043259422 4.0550204 -235.19372 0 796700 -235.19372 -235.19372 0.033336072 0.11121005 0.045366627 -0.05656846 -235.19372 0 796800 -235.19372 -235.19372 0.049422919 0.060475579 0.094778831 -0.0069856523 -235.19372 0 796900 -235.19372 -235.19372 -0.076031172 -0.11283715 -0.021441967 -0.093814399 -235.19372 0 797000 -235.19372 -235.19372 0.00017230047 -0.00030599212 -0.0014859948 0.0023088883 -235.19372 0 797100 -235.19372 -235.19372 0.00014260887 0.00050117613 0.0014777361 -0.0015510857 -235.19372 0 797151 -235.19372 -235.19372 0.00023840469 0.00030941151 0.00087047518 -0.00046467263 -235.19372 0 Loop time of 0.162111 on 1 procs for 615 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193689418 -235.193723898 -235.193723898 Force two-norm initial, final = 0.104724 2.26269e-06 Force max component initial, final = 0.0880005 1.86937e-06 Final line search alpha, max atom move = 1 1.86937e-06 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12277 | 0.12277 | 0.12277 | 0.0 | 75.73 Neigh | 0.0051541 | 0.0051541 | 0.0051541 | 0.0 | 3.18 Comm | 0.0078199 | 0.0078199 | 0.0078199 | 0.0 | 4.82 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.05 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.29 Other | | 0.02581 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797151 -235.19373 -235.19373 -0.81585208 -0.63950897 -0.51476074 -1.2932865 -235.19373 0 797200 -235.19373 -235.19373 0.0048750612 0.0071122711 0.003704003 0.0038089095 -235.19373 0 797300 -235.19373 -235.19373 0.0078947764 0.0024529072 0.014250388 0.0069810345 -235.19373 0 797305 -235.19373 -235.19373 -0.0014543141 -0.0019258671 -0.00075606062 -0.0016810146 -235.19373 0 Loop time of 0.042814 on 1 procs for 154 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193732947 -235.193732982 -235.193732982 Force two-norm initial, final = 0.00330732 9.45183e-06 Force max component initial, final = 0.00277734 4.1358e-06 Final line search alpha, max atom move = 1 4.1358e-06 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033715 | 0.033715 | 0.033715 | 0.0 | 78.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019741 | 0.0019741 | 0.0019741 | 0.0 | 4.61 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.06 Modify | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.30 Other | | 0.006973 | | | 16.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797305 -235.194 -235.194 -27.151615 -21.352623 -17.14131 -42.960913 -235.194 0 797400 -235.19403 -235.19403 -2.9303805 -2.6648622 -2.6402588 -3.4860205 -235.19403 0 797500 -235.19404 -235.19404 0.013809981 -0.21015291 0.20987542 0.041707432 -235.19404 0 797600 -235.19404 -235.19404 -0.013808745 -0.020528985 -0.046062976 0.025165725 -235.19404 0 797700 -235.19404 -235.19404 -0.0019330904 -0.0011285392 -0.0012104729 -0.003460259 -235.19404 0 797800 -235.19404 -235.19404 -0.00051062486 0.00097168939 -0.0012772563 -0.0012263077 -235.19404 0 797900 -235.19404 -235.19404 0.0031029301 0.0020333869 0.0035305655 0.0037448378 -235.19404 0 798000 -235.19404 -235.19404 -1.0188997e-05 -0.00023511841 0.00042693245 -0.00022238103 -235.19404 0 798053 -235.19404 -235.19404 -4.1992669e-06 -3.9410304e-06 -2.3670746e-07 -8.420063e-06 -235.19404 0 Loop time of 0.210356 on 1 procs for 748 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 = -235.193997866 -235.194036134 -235.194036134 Force two-norm initial, final = 0.109986 3.92575e-08 Force max component initial, final = 0.0922586 1.80825e-08 Final line search alpha, max atom move = 1 1.80825e-08 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14829 | 0.14829 | 0.14829 | 0.0 | 70.49 Neigh | 0.020117 | 0.020117 | 0.020117 | 0.0 | 9.56 Comm | 0.010734 | 0.010734 | 0.010734 | 0.0 | 5.10 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.08 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.26 Other | | 0.0305 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 110 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798053 -235.19447 -235.19447 -51.874568 -40.940281 -32.557531 -82.125893 -235.19447 0 798100 -235.19459 -235.19459 2.6620366 3.4504101 3.4510367 1.0846629 -235.19459 0 798200 -235.19459 -235.19459 -1.9267931 -1.3380354 -1.2954709 -3.1468731 -235.19459 0 798300 -235.19461 -235.19461 0.087655481 0.22347826 0.19408574 -0.15459756 -235.19461 0 798400 -235.19461 -235.19461 0.094806922 0.091469518 0.10673133 0.086219917 -235.19461 0 798500 -235.19461 -235.19461 0.020548927 0.022439979 0.021963003 0.017243798 -235.19461 0 798508 -235.19461 -235.19461 0.0019100652 -0.009700529 0.0025431017 0.012887623 -235.19461 0 Loop time of 0.174463 on 1 procs for 455 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194472783 -235.194614604 -235.194614604 Force two-norm initial, final = 0.210179 3.74403e-05 Force max component initial, final = 0.176358 2.76762e-05 Final line search alpha, max atom move = 1 2.76762e-05 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092186 | 0.092186 | 0.092186 | 0.0 | 52.84 Neigh | 0.052164 | 0.052164 | 0.052164 | 0.0 | 29.90 Comm | 0.010458 | 0.010458 | 0.010458 | 0.0 | 5.99 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.05 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.19 Other | | 0.01924 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 278 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798508 -235.19489 -235.19489 -79.640875 -65.282088 -48.765601 -124.87494 -235.19489 0 798600 -235.19524 -235.19524 0.99309054 2.9202933 -5.5244362 5.5834145 -235.19524 0 798700 -235.19525 -235.19525 -0.078633352 -0.24404591 -0.28116021 0.28930607 -235.19525 0 798800 -235.19526 -235.19526 0.047144333 -0.0090974677 0.11341854 0.037111924 -235.19526 0 798900 -235.19526 -235.19526 -0.21748163 -0.29263105 -0.16388105 -0.19593277 -235.19526 0 799000 -235.19526 -235.19526 -0.0097834928 -0.0056057664 -0.013850542 -0.0098941705 -235.19526 0 799100 -235.19526 -235.19526 -0.019179347 -0.013025157 -0.028464857 -0.016048027 -235.19526 0 799200 -235.19526 -235.19526 -0.010205106 -0.0115013 -0.0079889007 -0.011125117 -235.19526 0 799300 -235.19526 -235.19526 -0.0001995629 3.6815866e-05 -8.4757417e-05 -0.00055074715 -235.19526 0 799400 -235.19526 -235.19526 -0.00016379889 -0.000158229 -0.00017266612 -0.00016050154 -235.19526 0 799500 -235.19526 -235.19526 -1.1899854e-05 -4.6696407e-05 2.606689e-05 -1.5070044e-05 -235.19526 0 799600 -235.19526 -235.19526 -1.2709249e-06 8.0883843e-06 -5.4293724e-07 -1.1358222e-05 -235.19526 0 799700 -235.19526 -235.19526 -2.4070406e-07 -1.7702875e-07 -1.5276675e-07 -3.9231667e-07 -235.19526 0 799764 -235.19526 -235.19526 1.7499312e-09 -1.1782794e-08 -5.7137838e-11 1.7089725e-08 -235.19526 0 Loop time of 0.37477 on 1 procs for 1256 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 = -235.194885006 -235.19525517 -235.19525517 Force two-norm initial, final = 0.321738 4.56707e-11 Force max component initial, final = 0.268137 3.66981e-11 Final line search alpha, max atom move = 1 3.66981e-11 Iterations, force evaluations = 1256 2511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27084 | 0.27084 | 0.27084 | 0.0 | 72.27 Neigh | 0.026598 | 0.026598 | 0.026598 | 0.0 | 7.10 Comm | 0.018727 | 0.018727 | 0.018727 | 0.0 | 5.00 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.05 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.27 Other | | 0.05741 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 146 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799764 -235.1999 -235.1999 -175.24437 -159.7795 -77.804724 -288.14889 -235.1999 0 799800 -235.20092 -235.20092 -51.22853 -44.65838 -45.593836 -63.433374 -235.20092 0 799900 -235.20213 -235.20213 -12.738062 -29.644527 -26.085714 17.516056 -235.20213 0 800000 -235.20268 -235.20268 9.8042133 17.771373 16.069186 -4.4279199 -235.20268 0 800100 -235.20296 -235.20296 -16.802968 -14.460866 -14.786273 -21.161766 -235.20296 0 800200 -235.20312 -235.20312 -5.0722387 -11.559681 -10.286023 6.6289877 -235.20312 0 800300 -235.20321 -235.20321 4.4124363 7.8874769 7.1760389 -1.8262067 -235.20321 0 800400 -235.20327 -235.20327 -8.7323904 -7.5762096 -7.7264072 -10.894554 -235.20327 0 800500 -235.20344 -235.20344 -1.6337003 -3.410799 -3.0623284 1.5720264 -235.20344 0 800600 -235.20345 -235.20345 2.3741166 3.6915005 3.4254938 0.0053556079 -235.20345 0 800700 -235.20346 -235.20346 -3.8373743 -3.198952 -3.2853417 -5.0278291 -235.20346 0 800800 -235.20348 -235.20348 -1.6740457 -3.6457883 -3.2683805 1.8920316 -235.20348 0 800900 -235.20365 -235.20365 -1.2056328 2.5803272 -6.467864 0.27063829 -235.20365 0 801000 -235.20366 -235.20366 0.93869352 2.1136577 -0.39861741 1.1010403 -235.20366 0 801100 -235.20366 -235.20366 0.35548633 0.2554945 0.77506648 0.035898008 -235.20366 0 801200 -235.20366 -235.20366 0.010676814 0.012740051 0.0061901499 0.013100242 -235.20366 0 801300 -235.20366 -235.20366 0.00071248704 -0.0022878366 0.0021229824 0.0023023154 -235.20366 0 801400 -235.20366 -235.20366 0.00078476228 0.0021294273 0.0011950858 -0.00097022625 -235.20366 0 801455 -235.20366 -235.20366 -3.5296208e-05 -0.00017605123 -5.4733516e-05 0.00012489612 -235.20366 0 Loop time of 0.886832 on 1 procs for 1691 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 = -235.199902075 -235.203663297 -235.203663297 Force two-norm initial, final = 0.73346 5.44056e-07 Force max component initial, final = 0.618642 3.7789e-07 Final line search alpha, max atom move = 1 3.7789e-07 Iterations, force evaluations = 1691 3382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37467 | 0.37467 | 0.37467 | 0.0 | 42.25 Neigh | 0.37392 | 0.37392 | 0.37392 | 0.0 | 42.16 Comm | 0.056445 | 0.056445 | 0.056445 | 0.0 | 6.36 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.03 Modify | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.15 Other | | 0.08026 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1846 Dangerous builds = 1650 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801455 -235.224 -235.224 -194.59702 -158.1517 -94.091462 -331.5479 -235.224 0 801500 -235.22551 -235.22551 -56.154407 -72.057056 -68.114063 -28.292101 -235.22551 0 801600 -235.22677 -235.22677 -20.481338 -6.102855 -8.6912582 -46.649901 -235.22677 0 801700 -235.22729 -235.22729 16.466566 9.9710878 10.842464 28.586147 -235.22729 0 801800 -235.22753 -235.22753 -16.405429 -20.757472 -19.855315 -8.6035007 -235.22753 0 801900 -235.22766 -235.22766 -7.2044435 -2.2044365 -2.9617378 -16.447156 -235.22766 0 802000 -235.22774 -235.22774 7.1089776 4.10888 4.4778599 12.740193 -235.22774 0 802100 -235.2278 -235.2278 -8.7467557 -11.078268 -10.611303 -4.5506957 -235.2278 0 802200 -235.22803 -235.22803 -27.113722 -26.070561 -25.927073 -29.343532 -235.22803 0 802300 -235.22812 -235.22812 -1.5562135 -1.3487285 -1.3057397 -2.0141723 -235.22812 0 802400 -235.22818 -235.22818 -3.9185534 -3.6613154 -3.6298962 -4.4644487 -235.22818 0 802500 -235.22818 -235.22818 1.1675515 0.78806693 1.3831691 1.3314184 -235.22818 0 802600 -235.22818 -235.22818 0.033319834 0.052380461 -0.024956924 0.072535966 -235.22818 0 802700 -235.22818 -235.22818 0.037524397 0.031065449 -0.0066589971 0.088166741 -235.22818 0 802800 -235.22818 -235.22818 0.048929534 0.052510985 -0.012345211 0.10662283 -235.22818 0 802900 -235.22818 -235.22818 -0.0012065 -0.00066219859 -0.0020035758 -0.00095372549 -235.22818 0 803000 -235.22818 -235.22818 0.0012077458 0.00080086177 0.0017554014 0.0010669742 -235.22818 0 803100 -235.22818 -235.22818 0.00012028856 6.2385386e-05 0.00017921908 0.00011926122 -235.22818 0 803200 -235.22818 -235.22818 7.2353576e-05 3.216434e-05 9.837453e-05 8.6521859e-05 -235.22818 0 803220 -235.22818 -235.22818 -5.2763263e-09 1.5070749e-07 1.7293075e-07 -3.3946721e-07 -235.22818 0 Loop time of 0.787236 on 1 procs for 1765 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 = -235.22399746 -235.228182218 -235.228182218 Force two-norm initial, final = 0.821469 2.56412e-09 Force max component initial, final = 0.711526 7.28621e-10 Final line search alpha, max atom move = 0.5 3.6431e-10 Iterations, force evaluations = 1765 3529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36946 | 0.36946 | 0.36946 | 0.0 | 46.93 Neigh | 0.29054 | 0.29054 | 0.29054 | 0.0 | 36.91 Comm | 0.048861 | 0.048861 | 0.048861 | 0.0 | 6.21 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.03 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.16 Other | | 0.07684 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1576 Dangerous builds = 1478 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803220 -235.25711 -235.25711 -145.79043 -93.444259 -89.81415 -254.11289 -235.25711 0 803300 -235.2583 -235.2583 -9.188784 -24.63712 -23.639845 20.710613 -235.2583 0 803400 -235.25878 -235.25878 -21.77976 -17.852711 -18.988714 -28.497853 -235.25878 0 803500 -235.25882 -235.25882 6.0532293 9.1419769 4.3305018 4.6872091 -235.25882 0 803600 -235.25883 -235.25883 1.2010383 2.6036584 -0.44800758 1.4474642 -235.25883 0 803700 -235.25883 -235.25883 -0.16913979 -0.8385415 -0.35832244 0.68944457 -235.25883 0 803800 -235.25883 -235.25883 0.0038147727 0.0059196074 0.0032498307 0.0022748801 -235.25883 0 803900 -235.25883 -235.25883 -0.0033930072 -0.0042493938 -0.003856755 -0.0020728728 -235.25883 0 804000 -235.25883 -235.25883 0.0034165174 0.0042156478 0.0026680169 0.0033658876 -235.25883 0 804100 -235.25883 -235.25883 -3.3542502e-05 -3.2615237e-05 -5.4140123e-05 -1.3872147e-05 -235.25883 0 804200 -235.25883 -235.25883 -1.6575609e-06 1.1916288e-06 1.7159753e-06 -7.8802869e-06 -235.25883 0 804300 -235.25883 -235.25883 -6.5732213e-06 -6.1914679e-06 -5.9211399e-06 -7.607056e-06 -235.25883 0 804309 -235.25883 -235.25883 -3.1707955e-08 -4.4524952e-07 -2.8409495e-07 6.3422061e-07 -235.25883 0 Loop time of 0.352716 on 1 procs for 1089 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.257109907 -235.258828062 -235.258828062 Force two-norm initial, final = 0.616407 4.95126e-09 Force max component initial, final = 0.545113 1.36069e-09 Final line search alpha, max atom move = 0.5 6.80346e-10 Iterations, force evaluations = 1089 2175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22093 | 0.22093 | 0.22093 | 0.0 | 62.64 Neigh | 0.066239 | 0.066239 | 0.066239 | 0.0 | 18.78 Comm | 0.019142 | 0.019142 | 0.019142 | 0.0 | 5.43 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.04 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.25 Other | | 0.04538 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 368 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804309 -235.28484 -235.28484 -129.50382 -83.475102 -95.58915 -209.44721 -235.28484 0 804400 -235.28568 -235.28568 -0.8809888 -1.0061914 -1.0192695 -0.61750545 -235.28568 0 804500 -235.28576 -235.28576 1.1449238 1.2604256 1.0936661 1.0806797 -235.28576 0 804600 -235.28578 -235.28578 -0.2398434 -0.29861533 -0.27258072 -0.14833417 -235.28578 0 804700 -235.28578 -235.28578 0.18212768 0.33089805 0.026396158 0.18908884 -235.28578 0 804800 -235.28578 -235.28578 0.036557187 0.028254597 0.02321139 0.058205575 -235.28578 0 804874 -235.28578 -235.28578 0.0020726866 0.0012908831 0.003615855 0.0013113216 -235.28578 0 Loop time of 0.190359 on 1 procs for 565 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.28484057 -235.285777787 -235.285777787 Force two-norm initial, final = 0.527613 1.00328e-05 Force max component initial, final = 0.449171 7.75349e-06 Final line search alpha, max atom move = 1 7.75349e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1118 | 0.1118 | 0.1118 | 0.0 | 58.73 Neigh | 0.044277 | 0.044277 | 0.044277 | 0.0 | 23.26 Comm | 0.010814 | 0.010814 | 0.010814 | 0.0 | 5.68 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.23 Other | | 0.02297 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 248 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804874 -235.30409 -235.30409 -128.33225 -90.641467 -99.40604 -194.94926 -235.30409 0 804900 -235.30428 -235.30428 -14.417441 -6.2370277 -5.4613965 -31.5539 -235.30428 0 805000 -235.30464 -235.30464 7.1367017 4.5354867 4.0865465 12.788072 -235.30464 0 805100 -235.30469 -235.30469 -7.7956157 -9.5833694 -9.7522262 -4.0512516 -235.30469 0 805200 -235.30472 -235.30472 -3.6328787 -1.5036114 -1.1805648 -8.2144601 -235.30472 0 805300 -235.30474 -235.30474 3.6743529 2.3273896 2.0806638 6.6150053 -235.30474 0 805400 -235.30476 -235.30476 -4.5095497 -5.4984914 -5.5965952 -2.4335625 -235.30476 0 805500 -235.30477 -235.30477 -1.6963691 -0.34658519 -0.13537199 -4.6071502 -235.30477 0 805600 -235.30478 -235.30478 2.8014936 1.8569006 1.677874 4.8697062 -235.30478 0 805700 -235.30479 -235.30479 -2.655948 -3.4055141 -3.4906028 -1.0717271 -235.30479 0 805800 -235.30479 -235.30479 -0.82359296 0.37720497 0.56435738 -3.4123412 -235.30479 0 805900 -235.3048 -235.3048 2.1857094 1.3857562 1.2350788 3.9362931 -235.3048 0 806000 -235.30487 -235.30487 -1.7210505 -2.2170468 -1.7889485 -1.1571561 -235.30487 0 806100 -235.30487 -235.30487 0.32569705 0.061647947 0.38312098 0.53232223 -235.30487 0 806200 -235.30487 -235.30487 -0.10615176 -0.06221785 -0.16227486 -0.093962555 -235.30487 0 806300 -235.30487 -235.30487 0.073786174 0.14720017 -0.08470872 0.15886708 -235.30487 0 806400 -235.30487 -235.30487 0.012439841 0.0084613921 0.013389143 0.015468988 -235.30487 0 806500 -235.30487 -235.30487 0.011195252 0.0089689039 0.014546107 0.010070744 -235.30487 0 806600 -235.30487 -235.30487 0.0083589286 0.0060313088 0.010515988 0.0085294893 -235.30487 0 806700 -235.30487 -235.30487 0.00075181103 -0.0010751969 0.0019189697 0.0014116603 -235.30487 0 806800 -235.30487 -235.30487 0.000975382 0.00024858766 0.00034834357 0.0023292148 -235.30487 0 806871 -235.30487 -235.30487 -0.00030235211 2.2372361e-05 9.4130905e-05 -0.0010235596 -235.30487 0 Loop time of 0.891889 on 1 procs for 1997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.304092563 -235.304871965 -235.304871965 Force two-norm initial, final = 0.50952 2.2157e-06 Force max component initial, final = 0.417978 2.19464e-06 Final line search alpha, max atom move = 1 2.19464e-06 Iterations, force evaluations = 1997 3993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41467 | 0.41467 | 0.41467 | 0.0 | 46.49 Neigh | 0.33484 | 0.33484 | 0.33484 | 0.0 | 37.54 Comm | 0.055787 | 0.055787 | 0.055787 | 0.0 | 6.25 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.03 Modify | 0.0014307 | 0.0014307 | 0.0014307 | 0.0 | 0.16 Other | | 0.08487 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1893 Dangerous builds = 1754 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806871 -235.31568 -235.31568 -132.95463 -99.066922 -98.045106 -201.75186 -235.31568 0 806900 -235.3165 -235.3165 -25.220583 -14.852526 -12.588285 -48.220938 -235.3165 0 807000 -235.31664 -235.31664 -3.1372113 -3.9275419 -4.0391095 -1.4449824 -235.31664 0 807100 -235.31665 -235.31665 -7.495878 -7.9976562 -8.0364945 -6.4534832 -235.31665 0 807200 -235.31671 -235.31671 -0.21240839 -0.13673183 -0.45292322 -0.047570106 -235.31671 0 807300 -235.31671 -235.31671 1.268356 1.4119531 1.4017675 0.9913475 -235.31671 0 807400 -235.31671 -235.31671 -0.011994596 0.014820258 -0.037453086 -0.013350959 -235.31671 0 807500 -235.31671 -235.31671 -0.030248369 -0.026215944 -0.060161305 -0.0043678567 -235.31671 0 807571 -235.31671 -235.31671 0.0020933366 0.002841868 0.00052508825 0.0029130534 -235.31671 0 Loop time of 0.263766 on 1 procs for 700 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 = -235.315677115 -235.31671445 -235.31671445 Force two-norm initial, final = 0.527579 1.30404e-05 Force max component initial, final = 0.432456 6.24453e-06 Final line search alpha, max atom move = 1 6.24453e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14399 | 0.14399 | 0.14399 | 0.0 | 54.59 Neigh | 0.074617 | 0.074617 | 0.074617 | 0.0 | 28.29 Comm | 0.015514 | 0.015514 | 0.015514 | 0.0 | 5.88 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.04 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.20 Other | | 0.02903 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 437 Dangerous builds = 370 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807571 -235.32293 -235.32293 -134.02685 -94.978564 -91.113269 -215.98873 -235.32293 0 807600 -235.32413 -235.32413 6.8387294 10.098737 10.646834 -0.22938222 -235.32413 0 807700 -235.32424 -235.32424 -11.167364 -9.902972 -9.6525032 -13.946618 -235.32424 0 807800 -235.32432 -235.32432 -3.4670466 -7.3511205 -8.0285862 4.9785669 -235.32432 0 807900 -235.32437 -235.32437 3.088568 5.3768766 5.7651407 -1.8763134 -235.32437 0 808000 -235.32467 -235.32467 -18.412702 -17.575952 -19.760922 -17.901231 -235.32467 0 808100 -235.32471 -235.32471 -3.5692806 0.87535214 -6.4019528 -5.1812411 -235.32471 0 808200 -235.32471 -235.32471 0.38315864 0.33862469 0.32549249 0.48535874 -235.32471 0 808300 -235.32471 -235.32471 -0.019585349 -0.036960396 -0.051763529 0.029967877 -235.32471 0 808400 -235.32471 -235.32471 -0.078592557 -0.069970104 -0.11350817 -0.052299393 -235.32471 0 808440 -235.32471 -235.32471 -0.0010094266 0.001454476 -0.0038712837 -0.00061147215 -235.32471 0 Loop time of 0.43357 on 1 procs for 869 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 = -235.322934199 -235.324714554 -235.324714554 Force two-norm initial, final = 0.545059 9.3578e-06 Force max component initial, final = 0.462838 8.29269e-06 Final line search alpha, max atom move = 1 8.29269e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19545 | 0.19545 | 0.19545 | 0.0 | 45.08 Neigh | 0.16881 | 0.16881 | 0.16881 | 0.0 | 38.93 Comm | 0.027527 | 0.027527 | 0.027527 | 0.0 | 6.35 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.17 Other | | 0.04091 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 878 Dangerous builds = 827 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808440 -235.32975 -235.32975 -115.4128 -70.322167 -74.353363 -201.56286 -235.32975 0 808500 -235.33041 -235.33041 -26.197465 -22.817263 -22.289747 -33.485384 -235.33041 0 808600 -235.33142 -235.33142 -4.2288955 -2.0598853 -1.3480694 -9.2787318 -235.33142 0 808700 -235.33145 -235.33145 4.2377255 2.6692434 2.1695365 7.8743966 -235.33145 0 808800 -235.3316 -235.3316 -11.240664 -6.3851797 1.7060642 -29.042875 -235.3316 0 808900 -235.33171 -235.33171 -1.1662866 -1.1122682 -1.0915389 -1.2950527 -235.33171 0 809000 -235.33172 -235.33172 -0.033859202 -0.098048939 -0.026175832 0.022647166 -235.33172 0 809100 -235.33173 -235.33173 -0.049472981 -0.037870859 -0.043937621 -0.066610464 -235.33173 0 809200 -235.33173 -235.33173 -0.01670665 -0.13359538 0.10679862 -0.02332319 -235.33173 0 809300 -235.33173 -235.33173 4.7456199e-05 0.00030228737 -0.00019671982 3.6801045e-05 -235.33173 0 809326 -235.33173 -235.33173 5.4972107e-05 0.00040231746 -0.0015877093 0.0013503081 -235.33173 0 Loop time of 0.404124 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.329754151 -235.331726236 -235.331726236 Force two-norm initial, final = 0.488087 4.59635e-06 Force max component initial, final = 0.431767 3.39979e-06 Final line search alpha, max atom move = 1 3.39979e-06 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1931 | 0.1931 | 0.1931 | 0.0 | 47.78 Neigh | 0.14496 | 0.14496 | 0.14496 | 0.0 | 35.87 Comm | 0.024804 | 0.024804 | 0.024804 | 0.0 | 6.14 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.18 Other | | 0.04041 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 766 Dangerous builds = 679 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809326 -235.33654 -235.33654 -86.583131 -51.219141 -67.923416 -140.60684 -235.33654 0 809400 -235.33712 -235.33712 9.3023398 15.558383 18.15531 -5.8066738 -235.33712 0 809500 -235.33743 -235.33743 -17.271197 -15.566695 -14.840114 -21.406782 -235.33743 0 809600 -235.33758 -235.33758 -5.3282911 -9.9438225 -12.325999 6.2849479 -235.33758 0 809700 -235.33766 -235.33766 6.0505381 7.9700821 8.9414024 1.2401297 -235.33766 0 809800 -235.33772 -235.33772 -7.8864961 -7.1811348 -6.8235872 -9.6547663 -235.33772 0 809900 -235.33775 -235.33775 -2.979649 -5.4108665 -6.7677593 3.2396789 -235.33775 0 810000 -235.33778 -235.33778 2.2973276 3.5815607 4.2838975 -0.97347538 -235.33778 0 810100 -235.33787 -235.33787 2.221995 2.9580184 3.4191211 0.28884533 -235.33787 0 810200 -235.33788 -235.33788 -2.5840616 -2.1328025 -1.849672 -3.7697102 -235.33788 0 810300 -235.33788 -235.33788 -1.1743502 -2.1150165 -2.6792674 1.2712334 -235.33788 0 810400 -235.33793 -235.33793 1.4000397 -2.4459441 4.9220326 1.7240306 -235.33793 0 810500 -235.33796 -235.33796 -1.0077896 -1.1779373 -1.3058124 -0.53961912 -235.33796 0 810600 -235.33796 -235.33796 0.085104545 0.087557891 0.099680008 0.068075736 -235.33796 0 810700 -235.33796 -235.33796 -0.024125132 -0.040259217 -0.042546967 0.010430789 -235.33796 0 810800 -235.33796 -235.33796 -0.0011341387 0.0023330803 0.00070547704 -0.0064409734 -235.33796 0 810900 -235.33796 -235.33796 0.00084945191 0.0017585703 0.0019762855 -0.0011865 -235.33796 0 811000 -235.33796 -235.33796 0.00039832226 0.00038198002 0.000436437 0.00037654975 -235.33796 0 811100 -235.33796 -235.33796 -1.0361606e-08 -2.4323971e-07 2.9206494e-07 -7.9910047e-08 -235.33796 0 811121 -235.33796 -235.33796 7.5159772e-09 -6.5861747e-08 8.995869e-08 -1.549011e-09 -235.33796 0 Loop time of 0.863154 on 1 procs for 1795 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 = -235.336544856 -235.337960726 -235.337960726 Force two-norm initial, final = 0.35646 2.60158e-09 Force max component initial, final = 0.301082 8.88924e-10 Final line search alpha, max atom move = 0.5 4.44462e-10 Iterations, force evaluations = 1795 3588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39156 | 0.39156 | 0.39156 | 0.0 | 45.36 Neigh | 0.33397 | 0.33397 | 0.33397 | 0.0 | 38.69 Comm | 0.054013 | 0.054013 | 0.054013 | 0.0 | 6.26 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.03 Modify | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.17 Other | | 0.08191 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1777 Dangerous builds = 1581 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811121 -235.33973 -235.33973 29.376746 33.471173 13.539085 41.119979 -235.33973 0 811200 -235.33977 -235.33977 0.38241262 -0.42929518 1.3278615 0.24867158 -235.33977 0 811300 -235.33978 -235.33978 -0.014052425 -0.010325795 -0.012171663 -0.019659816 -235.33978 0 811400 -235.33978 -235.33978 -0.023767511 -0.014815515 -0.059733415 0.0032463975 -235.33978 0 811500 -235.33978 -235.33978 -0.0015574374 0.0034368292 -0.020868284 0.012759142 -235.33978 0 811527 -235.33978 -235.33978 -0.0097445965 -0.012149583 -0.013964018 -0.0031201889 -235.33978 0 Loop time of 0.111663 on 1 procs for 406 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 = -235.33973104 -235.339775758 -235.339775758 Force two-norm initial, final = 0.11779 4.08937e-05 Force max component initial, final = 0.0880224 2.98957e-05 Final line search alpha, max atom move = 1 2.98957e-05 Iterations, force evaluations = 406 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080273 | 0.080273 | 0.080273 | 0.0 | 71.89 Neigh | 0.0087442 | 0.0087442 | 0.0087442 | 0.0 | 7.83 Comm | 0.0055497 | 0.0055497 | 0.0055497 | 0.0 | 4.97 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.12 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.27 Other | | 0.01666 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811527 -235.33338 -235.33338 127.99673 96.06805 73.378408 214.54372 -235.33338 0 811600 -235.33469 -235.33469 5.2711539 7.6453412 8.9460846 -0.7779641 -235.33469 0 811700 -235.33477 -235.33477 -9.8820436 -9.2042932 -8.7195917 -11.722246 -235.33477 0 811800 -235.33483 -235.33483 -4.2941776 -7.4348243 -9.1387985 3.6910899 -235.33483 0 811900 -235.33487 -235.33487 5.766948 8.210412 9.5212702 -0.43083819 -235.33487 0 812000 -235.3349 -235.3349 -5.9765376 -5.5230153 -5.2051217 -7.2014757 -235.3349 0 812100 -235.33492 -235.33492 -2.30255 -4.2390806 -5.2564229 2.5878535 -235.33492 0 812200 -235.33494 -235.33494 2.1948348 3.289838 3.8669641 -0.57229787 -235.33494 0 812300 -235.33497 -235.33497 3.2166615 2.2906772 1.7731202 5.5861872 -235.33497 0 812400 -235.33498 -235.33498 -3.7816988 -4.493666 -4.8259043 -2.025526 -235.33498 0 812500 -235.33499 -235.33499 -1.4559514 -0.41687678 0.15053118 -4.1015085 -235.33499 0 812600 -235.33507 -235.33507 -2.7153602 -1.8421624 -1.3891933 -4.914725 -235.33507 0 812700 -235.33512 -235.33512 -9.7469766 -9.1062849 -9.4600127 -10.674632 -235.33512 0 812800 -235.33513 -235.33513 -0.54485199 -1.590598 0.10703607 -0.15099403 -235.33513 0 812900 -235.33514 -235.33514 -1.8768646 -2.1436449 -1.8407635 -1.6461855 -235.33514 0 813000 -235.33514 -235.33514 -0.015797412 0.0043823881 -0.018493596 -0.033281028 -235.33514 0 813100 -235.33514 -235.33514 -0.0074308426 0.0024329279 -0.0034605995 -0.021264856 -235.33514 0 813200 -235.33514 -235.33514 -0.0012915107 -1.5870858e-05 -3.5761959e-05 -0.0038228992 -235.33514 0 813300 -235.33514 -235.33514 0.0015344789 0.0014233699 0.0016567985 0.0015232682 -235.33514 0 813313 -235.33514 -235.33514 4.6029515e-06 6.3132044e-07 6.0963234e-06 7.0812106e-06 -235.33514 0 Loop time of 0.897073 on 1 procs for 1786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.333376503 -235.335135575 -235.335135575 Force two-norm initial, final = 0.531372 8.77894e-07 Force max component initial, final = 0.459278 1.66842e-07 Final line search alpha, max atom move = 0.5 8.3421e-08 Iterations, force evaluations = 1786 3570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3997 | 0.3997 | 0.3997 | 0.0 | 44.56 Neigh | 0.35501 | 0.35501 | 0.35501 | 0.0 | 39.57 Comm | 0.056785 | 0.056785 | 0.056785 | 0.0 | 6.33 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.03 Modify | 0.001426 | 0.001426 | 0.001426 | 0.0 | 0.16 Other | | 0.08391 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1868 Dangerous builds = 1660 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813313 -235.32624 -235.32624 168.7041 129.4209 93.823937 282.86746 -235.32624 0 813400 -235.3284 -235.3284 -15.049362 -14.0132 -13.341392 -17.793493 -235.3284 0 813500 -235.32852 -235.32852 -6.0779965 -10.679665 -12.936576 5.3822522 -235.32852 0 813600 -235.3286 -235.3286 4.1401555 5.9792665 6.868561 -0.42736097 -235.3286 0 813700 -235.32869 -235.32869 4.6661963 6.708208 7.6736059 -0.38322504 -235.32869 0 813800 -235.32885 -235.32885 -1.7409833 -0.57112935 -0.016822845 -4.6349977 -235.32885 0 813900 -235.32886 -235.32886 2.7402898 1.9018452 1.4875763 4.8314478 -235.32886 0 814000 -235.32886 -235.32886 -2.7728419 -3.4291554 -3.7023703 -1.1870001 -235.32886 0 814100 -235.32899 -235.32899 -4.1730398 -3.619231 -4.4703817 -4.4295068 -235.32899 0 814200 -235.329 -235.329 1.8797314 2.6977257 1.1248066 1.8166619 -235.329 0 814300 -235.32901 -235.32901 0.21749252 -0.10259229 0.47284111 0.28222873 -235.32901 0 814400 -235.32901 -235.32901 1.1106439 0.2626838 2.1095081 0.95973968 -235.32901 0 814500 -235.32901 -235.32901 0.015976536 0.017978796 0.024966813 0.0049839987 -235.32901 0 814569 -235.32901 -235.32901 -0.00073512701 -0.00046821808 -0.00054107958 -0.0011960834 -235.32901 0 Loop time of 0.614388 on 1 procs for 1256 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 = -235.32623916 -235.329010515 -235.329010515 Force two-norm initial, final = 0.701762 4.55354e-06 Force max component initial, final = 0.605752 2.56109e-06 Final line search alpha, max atom move = 1 2.56109e-06 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27621 | 0.27621 | 0.27621 | 0.0 | 44.96 Neigh | 0.24138 | 0.24138 | 0.24138 | 0.0 | 39.29 Comm | 0.038475 | 0.038475 | 0.038475 | 0.0 | 6.26 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.16 Other | | 0.05716 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1314 Dangerous builds = 1155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814569 -235.31759 -235.31759 150.35666 110.70489 95.383828 244.98126 -235.31759 0 814600 -235.3189 -235.3189 -1.9490208 -0.26491037 0.52222344 -6.1043756 -235.3189 0 814700 -235.31894 -235.31894 3.9355325 2.2600346 1.58378 7.9627831 -235.31894 0 814800 -235.31896 -235.31896 -4.9295907 -5.887273 -6.1912071 -2.710292 -235.31896 0 814900 -235.31898 -235.31898 -1.9274128 -0.64007212 -0.11684995 -5.0253164 -235.31898 0 815000 -235.3191 -235.3191 6.2335203 4.1129645 3.236212 11.351384 -235.3191 0 815100 -235.31912 -235.31912 -0.62589628 -1.023614 -1.246824 0.39274918 -235.31912 0 815200 -235.31912 -235.31912 -0.24294689 -0.8109243 0.0049641694 0.077119468 -235.31912 0 815300 -235.31912 -235.31912 -0.3796792 0.0090249963 -0.85657564 -0.29148696 -235.31912 0 815400 -235.31912 -235.31912 0.0094437943 0.010508675 0.010530305 0.0072924031 -235.31912 0 815500 -235.31912 -235.31912 0.011425028 0.016251451 0.0070283472 0.010995287 -235.31912 0 815600 -235.31912 -235.31912 0.0035139059 0.0041609909 -0.00095315661 0.0073338834 -235.31912 0 815700 -235.31912 -235.31912 -0.024686597 -0.032338432 -0.018840006 -0.022881353 -235.31912 0 815788 -235.31912 -235.31912 -0.00044299496 0.0014350173 -0.002958045 0.00019404277 -235.31912 0 Loop time of 0.482446 on 1 procs for 1219 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 = -235.317585731 -235.319124299 -235.319124299 Force two-norm initial, final = 0.615181 7.08036e-06 Force max component initial, final = 0.524835 6.33876e-06 Final line search alpha, max atom move = 1 6.33876e-06 Iterations, force evaluations = 1219 2437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26198 | 0.26198 | 0.26198 | 0.0 | 54.30 Neigh | 0.13653 | 0.13653 | 0.13653 | 0.0 | 28.30 Comm | 0.02817 | 0.02817 | 0.02817 | 0.0 | 5.84 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.04 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.19 Other | | 0.05468 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 756 Dangerous builds = 651 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815788 -235.30067 -235.30067 126.40187 77.487482 93.17647 208.54165 -235.30067 0 815800 -235.30132 -235.30132 -24.365136 -28.185088 -31.723525 -13.186794 -235.30132 0 815900 -235.30144 -235.30144 -2.6884544 -5.3179668 -5.8862813 3.1388848 -235.30144 0 816000 -235.30146 -235.30146 2.3057847 3.6787994 3.9750371 -0.73648234 -235.30146 0 816100 -235.30148 -235.30148 -4.3149183 -3.8092919 -3.6395254 -5.4959377 -235.30148 0 816200 -235.30158 -235.30158 -0.20106641 2.9998861 -2.0270398 -1.5760455 -235.30158 0 816300 -235.3016 -235.3016 0.50304125 -0.12751192 1.1697465 0.46688918 -235.3016 0 816400 -235.3016 -235.3016 0.030096 -0.034500131 0.014616563 0.11017157 -235.3016 0 816500 -235.3016 -235.3016 -0.11535265 -0.13125112 -0.069175481 -0.14563136 -235.3016 0 816600 -235.3016 -235.3016 0.011875631 0.01034179 0.0064369437 0.018848159 -235.3016 0 816700 -235.3016 -235.3016 0.010605527 0.0084238852 0.014188195 0.0092045006 -235.3016 0 816800 -235.3016 -235.3016 0.013978077 0.013124281 0.020678859 0.0081310905 -235.3016 0 816900 -235.3016 -235.3016 5.5712914e-05 -0.00018709311 -0.00039385609 0.00074808794 -235.3016 0 817000 -235.3016 -235.3016 -3.0202374e-06 1.9548764e-05 2.0744057e-05 -4.9353533e-05 -235.3016 0 817100 -235.3016 -235.3016 -9.6107228e-07 -3.6485094e-07 -3.3717695e-06 8.5340361e-07 -235.3016 0 817112 -235.3016 -235.3016 -1.5127146e-05 -6.9048241e-06 -3.1614149e-05 -6.8624656e-06 -235.3016 0 Loop time of 0.472572 on 1 procs for 1324 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.300670704 -235.301599186 -235.301599186 Force two-norm initial, final = 0.519864 7.85899e-08 Force max component initial, final = 0.446908 6.77571e-08 Final line search alpha, max atom move = 1 6.77571e-08 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27522 | 0.27522 | 0.27522 | 0.0 | 58.24 Neigh | 0.11271 | 0.11271 | 0.11271 | 0.0 | 23.85 Comm | 0.026741 | 0.026741 | 0.026741 | 0.0 | 5.66 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.04 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.22 Other | | 0.05669 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 648 Dangerous builds = 567 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817112 -235.27458 -235.27458 110.71555 49.720114 83.068959 199.35758 -235.27458 0 817200 -235.2754 -235.2754 4.6686817 2.8802484 2.769434 8.3563626 -235.2754 0 817300 -235.27546 -235.27546 -0.56084822 -0.83477146 -0.83664714 -0.011126051 -235.27546 0 817400 -235.27547 -235.27547 -2.0750342 -1.3802348 -3.146501 -1.6983668 -235.27547 0 817500 -235.27547 -235.27547 -0.19852656 0.25917723 -0.59204912 -0.2627078 -235.27547 0 817600 -235.27547 -235.27547 0.013265231 0.029261033 -0.074721838 0.085256499 -235.27547 0 817700 -235.27547 -235.27547 -0.0089818858 -0.010240325 -0.013173591 -0.0035317422 -235.27547 0 817800 -235.27547 -235.27547 0.0039209969 0.0070144885 0.0059353607 -0.0011868585 -235.27547 0 817900 -235.27547 -235.27547 -0.00055270099 -0.001086193 -0.0003132953 -0.00025861463 -235.27547 0 818000 -235.27547 -235.27547 -0.00054583926 -0.0010841282 -0.0010598683 0.00050647872 -235.27547 0 818060 -235.27547 -235.27547 -2.865027e-05 0.00017766526 -0.00011567119 -0.00014794488 -235.27547 0 Loop time of 0.312371 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.274578767 -235.275474349 -235.275474349 Force two-norm initial, final = 0.478511 5.58283e-07 Force max component initial, final = 0.42733 3.81007e-07 Final line search alpha, max atom move = 1 3.81007e-07 Iterations, force evaluations = 948 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20755 | 0.20755 | 0.20755 | 0.0 | 66.44 Neigh | 0.043556 | 0.043556 | 0.043556 | 0.0 | 13.94 Comm | 0.016835 | 0.016835 | 0.016835 | 0.0 | 5.39 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.06 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.25 Other | | 0.04347 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 243 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818060 -235.24323 -235.24323 116.86248 49.557549 73.557633 227.47225 -235.24323 0 818100 -235.24448 -235.24448 -3.9577492 9.6448518 3.08517 -24.603269 -235.24448 0 818200 -235.24462 -235.24462 0.034823659 0.045673105 -0.73114383 0.7899417 -235.24462 0 818300 -235.24463 -235.24463 -0.055886697 0.010749089 0.012138895 -0.19054807 -235.24463 0 818400 -235.24463 -235.24463 0.13640884 -0.058450815 0.32282818 0.14484916 -235.24463 0 818500 -235.24463 -235.24463 -0.063538624 -0.10829264 -0.040802782 -0.041520446 -235.24463 0 818600 -235.24463 -235.24463 -0.055909914 -0.073810787 -0.08278062 -0.011138335 -235.24463 0 818700 -235.24463 -235.24463 -0.0073778511 -0.0043874926 -0.006059003 -0.011687058 -235.24463 0 818800 -235.24463 -235.24463 0.0010864034 0.0049394742 0.00063389035 -0.0023141543 -235.24463 0 818900 -235.24463 -235.24463 0.00014589238 0.0013999432 -0.00059437384 -0.00036789219 -235.24463 0 818915 -235.24463 -235.24463 -0.00047061088 -0.00043824223 -0.00071378869 -0.00025980172 -235.24463 0 Loop time of 0.332893 on 1 procs for 855 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.243225729 -235.24463384 -235.24463384 Force two-norm initial, final = 0.528969 2.50752e-06 Force max component initial, final = 0.487699 1.53063e-06 Final line search alpha, max atom move = 1 1.53063e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22597 | 0.22597 | 0.22597 | 0.0 | 67.88 Neigh | 0.038239 | 0.038239 | 0.038239 | 0.0 | 11.49 Comm | 0.017284 | 0.017284 | 0.017284 | 0.0 | 5.19 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.05 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.26 Other | | 0.05038 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 150 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818915 -235.21537 -235.21537 156.72318 103.77645 74.41814 291.97495 -235.21537 0 819000 -235.21797 -235.21797 -14.241751 -17.873608 -17.407786 -7.4438599 -235.21797 0 819100 -235.21807 -235.21807 -5.364326 -1.4622167 -1.8973415 -12.73342 -235.21807 0 819200 -235.21813 -235.21813 5.4128614 2.460144 2.7826904 10.99575 -235.21813 0 819300 -235.21817 -235.21817 -7.7450498 -9.7156563 -9.4672429 -4.0522501 -235.21817 0 819400 -235.2182 -235.2182 -3.3658912 -0.96155002 -1.2206691 -7.9154544 -235.2182 0 819500 -235.21823 -235.21823 3.7612853 1.9773791 2.166659 7.1398177 -235.21823 0 819600 -235.21825 -235.21825 -5.2296936 -6.4931526 -6.3341455 -2.8617826 -235.21825 0 819700 -235.21826 -235.21826 -2.2779083 -0.43860792 -0.63548004 -5.7596371 -235.21826 0 819800 -235.21828 -235.21828 2.8394098 1.4481755 1.5943606 5.4756932 -235.21828 0 819900 -235.21829 -235.21829 -3.9150972 -4.8797405 -4.7591329 -2.1064182 -235.21829 0 820000 -235.2183 -235.2183 -1.4941667 -0.02811128 -0.18511252 -4.2692762 -235.2183 0 820100 -235.21831 -235.21831 2.6235969 1.5133529 1.6279953 4.7294424 -235.21831 0 820200 -235.21831 -235.21831 -2.8021357 -3.6419519 -3.5393077 -1.2251474 -235.21831 0 820300 -235.21832 -235.21832 -0.9943766 0.38506679 0.23646394 -3.6046605 -235.21832 0 820400 -235.21833 -235.21833 2.1279558 1.1037451 1.2099091 4.0702132 -235.21833 0 820500 -235.21842 -235.21842 0.53605299 0.15592145 -0.017060604 1.4692981 -235.21842 0 820600 -235.21844 -235.21844 -0.14724205 -0.25625581 -0.2440858 0.058615452 -235.21844 0 820700 -235.21844 -235.21844 0.021684143 -0.031396944 0.018298086 0.078151287 -235.21844 0 820800 -235.21845 -235.21845 -0.60173466 -0.51829973 -0.79448477 -0.49241947 -235.21845 0 820900 -235.21845 -235.21845 -0.020434189 -0.048788064 0.0089783037 -0.021492809 -235.21845 0 821000 -235.21845 -235.21845 -0.000255881 -6.2710333e-05 -0.0002865451 -0.00041838755 -235.21845 0 821006 -235.21845 -235.21845 -0.00083007441 -0.0012232901 -0.001226365 -4.0568094e-05 -235.21845 0 Loop time of 1.19623 on 1 procs for 2091 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 = -235.215374143 -235.218445436 -235.218445436 Force two-norm initial, final = 0.692368 3.84195e-06 Force max component initial, final = 0.626136 2.63139e-06 Final line search alpha, max atom move = 1 2.63139e-06 Iterations, force evaluations = 2091 4181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48228 | 0.48228 | 0.48228 | 0.0 | 40.32 Neigh | 0.53004 | 0.53004 | 0.53004 | 0.0 | 44.31 Comm | 0.077212 | 0.077212 | 0.077212 | 0.0 | 6.45 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.03 Modify | 0.0017538 | 0.0017538 | 0.0017538 | 0.0 | 0.15 Other | | 0.1046 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 2634 Dangerous builds = 2360 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821006 -235.2035 -235.2035 172.38139 150.78961 60.334793 306.01977 -235.2035 0 821100 -235.20695 -235.20695 -5.6105009 -10.939162 -11.604608 5.7122669 -235.20695 0 821200 -235.20703 -235.20703 4.33342 6.7836412 7.1078206 -0.89120173 -235.20703 0 821300 -235.20709 -235.20709 -8.3074728 -7.5405861 -7.417594 -9.9642383 -235.20709 0 821400 -235.20736 -235.20736 -19.661144 -19.704436 -17.056754 -22.222243 -235.20736 0 821500 -235.20739 -235.20739 -0.77253556 -0.95776044 -0.98071881 -0.37912745 -235.20739 0 821600 -235.20742 -235.20742 0.13658393 0.19019285 0.048627031 0.17093191 -235.20742 0 821700 -235.20742 -235.20742 0.1185232 0.12303198 0.107077 0.12546061 -235.20742 0 821800 -235.20742 -235.20742 0.020688472 0.043409012 -0.0062791541 0.024935559 -235.20742 0 821900 -235.20742 -235.20742 0.018287683 0.047035698 0.018832094 -0.011004742 -235.20742 0 822000 -235.20742 -235.20742 0.035696751 0.01058822 0.057134215 0.039367819 -235.20742 0 822100 -235.20742 -235.20742 0.010632478 -0.012401468 0.026981004 0.017317898 -235.20742 0 822200 -235.20742 -235.20742 0.013130533 -0.010517979 0.055097101 -0.005187522 -235.20742 0 822300 -235.20742 -235.20742 0.0047610889 0.012013066 -0.0066353746 0.0089055754 -235.20742 0 822357 -235.20742 -235.20742 -0.0094965822 -0.013914757 0.0023231432 -0.016898133 -235.20742 0 Loop time of 0.489268 on 1 procs for 1351 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203496369 -235.207415893 -235.207415893 Force two-norm initial, final = 0.753338 4.77733e-05 Force max component initial, final = 0.656481 3.62461e-05 Final line search alpha, max atom move = 1 3.62461e-05 Iterations, force evaluations = 1351 2702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27065 | 0.27065 | 0.27065 | 0.0 | 55.32 Neigh | 0.13289 | 0.13289 | 0.13289 | 0.0 | 27.16 Comm | 0.02826 | 0.02826 | 0.02826 | 0.0 | 5.78 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.20 Other | | 0.05635 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 724 Dangerous builds = 624 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822357 -235.20565 -235.20565 68.025929 55.233351 27.941482 120.90295 -235.20565 0 822400 -235.20598 -235.20598 6.1088938 3.3925631 2.8399692 12.094149 -235.20598 0 822500 -235.20601 -235.20601 -6.3521859 -7.7101566 -8.0556573 -3.2907436 -235.20601 0 822600 -235.20603 -235.20603 -1.9900065 -0.60208227 -0.17965696 -5.1882803 -235.20603 0 822700 -235.20604 -235.20604 2.6979412 1.7971522 1.5248958 4.7717756 -235.20604 0 822800 -235.20608 -235.20608 2.5457127 1.191231 0.34558132 6.1003258 -235.20608 0 822900 -235.20609 -235.20609 1.3822057 1.7686258 1.3049238 1.0730675 -235.20609 0 823000 -235.20609 -235.20609 0.034608089 0.066150161 -0.0049751283 0.042649233 -235.20609 0 823100 -235.20609 -235.20609 0.028834612 0.063661715 0.00014439864 0.022697724 -235.20609 0 823155 -235.20609 -235.20609 -0.0082082814 -0.0082580481 -0.0016041402 -0.014762656 -235.20609 0 Loop time of 0.340621 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205652161 -235.206086204 -235.206086204 Force two-norm initial, final = 0.294487 4.02077e-05 Force max component initial, final = 0.25946 3.16784e-05 Final line search alpha, max atom move = 1 3.16784e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16931 | 0.16931 | 0.16931 | 0.0 | 49.71 Neigh | 0.11499 | 0.11499 | 0.11499 | 0.0 | 33.76 Comm | 0.020736 | 0.020736 | 0.020736 | 0.0 | 6.09 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.18 Other | | 0.03486 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 652 Dangerous builds = 576 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823155 -235.20541 -235.20541 30.121851 20.796676 15.754041 53.814837 -235.20541 0 823200 -235.20548 -235.20548 0.40440352 0.51197987 0.55093905 0.15029165 -235.20548 0 823300 -235.20548 -235.20548 -0.11149803 -0.28113995 0.082143211 -0.13549734 -235.20548 0 823400 -235.20548 -235.20548 -0.049080866 -0.070927495 -0.035773879 -0.040541223 -235.20548 0 823500 -235.20548 -235.20548 -0.024124035 -0.033877892 -0.013704042 -0.02479017 -235.20548 0 823600 -235.20548 -235.20548 0.0043014123 0.00016263769 0.0075133677 0.0052282315 -235.20548 0 823700 -235.20548 -235.20548 0.0034374849 0.0062918689 0.00126316 0.0027574258 -235.20548 0 823703 -235.20548 -235.20548 -0.00025541197 -0.00094014948 0.00027847897 -0.0001045654 -235.20548 0 Loop time of 0.147502 on 1 procs for 548 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 = -235.20541233 -235.205483842 -235.205483842 Force two-norm initial, final = 0.129389 2.9767e-06 Force max component initial, final = 0.115501 2.01795e-06 Final line search alpha, max atom move = 1 2.01795e-06 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10752 | 0.10752 | 0.10752 | 0.0 | 72.89 Neigh | 0.010092 | 0.010092 | 0.010092 | 0.0 | 6.84 Comm | 0.0075381 | 0.0075381 | 0.0075381 | 0.0 | 5.11 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.06 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.27 Other | | 0.02188 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 58 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823703 -235.20529 -235.20529 9.2537545 6.4163211 4.8642264 16.480716 -235.20529 0 823800 -235.2053 -235.2053 0.04126112 0.035551508 0.025167444 0.063064408 -235.2053 0 823900 -235.2053 -235.2053 -0.0051517753 0.0019535964 0.001649805 -0.019058727 -235.2053 0 824000 -235.2053 -235.2053 0.0028153078 -0.0025529683 -0.0097977018 0.020796593 -235.2053 0 824100 -235.2053 -235.2053 -0.001948734 0.0027885693 -0.00036094664 -0.0082738247 -235.2053 0 824116 -235.2053 -235.2053 0.00091545495 0.00088601479 0.00085491721 0.0010054328 -235.2053 0 Loop time of 0.099916 on 1 procs for 413 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 = -235.205291152 -235.205297821 -235.205297821 Force two-norm initial, final = 0.0396804 3.71671e-06 Force max component initial, final = 0.0353736 2.15799e-06 Final line search alpha, max atom move = 1 2.15799e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076828 | 0.076828 | 0.076828 | 0.0 | 76.89 Neigh | 0.0020788 | 0.0020788 | 0.0020788 | 0.0 | 2.08 Comm | 0.0047386 | 0.0047386 | 0.0047386 | 0.0 | 4.74 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.05 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.32 Other | | 0.01591 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 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 : 824116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824116 -235.20552 -235.20552 -11.677839 -8.1523658 -6.1002418 -20.78091 -235.20552 0 824200 -235.20553 -235.20553 0.34468065 0.35405112 0.64935852 0.03063231 -235.20553 0 824300 -235.20554 -235.20554 0.070998826 0.089173474 0.05602717 0.067795834 -235.20554 0 824400 -235.20554 -235.20554 0.008026453 -0.019665796 0.013904982 0.029840173 -235.20554 0 824500 -235.20554 -235.20554 -0.00051200649 -0.0027066015 -0.0048724362 0.0060430183 -235.20554 0 824570 -235.20554 -235.20554 0.00042194135 -0.00053915248 -0.0010804452 0.0028854217 -235.20554 0 Loop time of 0.11113 on 1 procs for 454 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205524348 -235.205535067 -235.205535067 Force two-norm initial, final = 0.0500577 6.81016e-06 Force max component initial, final = 0.044604 6.19336e-06 Final line search alpha, max atom move = 1 6.19336e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08468 | 0.08468 | 0.08468 | 0.0 | 76.20 Neigh | 0.0034232 | 0.0034232 | 0.0034232 | 0.0 | 3.08 Comm | 0.0053899 | 0.0053899 | 0.0053899 | 0.0 | 4.85 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.04 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.28 Other | | 0.01728 | | | 15.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824570 -235.20611 -235.20611 -31.528234 -22.200397 -16.160226 -56.22408 -235.20611 0 824600 -235.20616 -235.20616 -2.3394565 -4.1648532 -4.6693413 1.8158251 -235.20616 0 824700 -235.20617 -235.20617 2.8729065 3.4177875 3.5424653 1.6584667 -235.20617 0 824800 -235.20618 -235.20618 -0.48937893 -0.85259483 -0.95863287 0.34309091 -235.20618 0 824900 -235.20619 -235.20619 0.015066036 -0.0027716673 -0.012263888 0.060233664 -235.20619 0 825000 -235.20619 -235.20619 -0.0088606844 -0.028742246 -0.0061660622 0.0083262549 -235.20619 0 825100 -235.20619 -235.20619 -0.07229474 -0.055551347 -0.097867901 -0.063464973 -235.20619 0 825200 -235.20619 -235.20619 -0.022986216 -0.019178819 -0.011762287 -0.038017542 -235.20619 0 825300 -235.20619 -235.20619 0.011468119 0.01757454 -0.008390132 0.025219948 -235.20619 0 825400 -235.20619 -235.20619 -0.0029224511 0.0045176505 -0.0014485266 -0.011836477 -235.20619 0 825500 -235.20619 -235.20619 -0.0026869466 -0.0028720342 -0.0085084624 0.0033196568 -235.20619 0 825515 -235.20619 -235.20619 0.00062168311 0.0020824894 0.0010179866 -0.0012354266 -235.20619 0 Loop time of 0.294159 on 1 procs for 945 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206106037 -235.206186769 -235.206186769 Force two-norm initial, final = 0.135335 6.77282e-06 Force max component initial, final = 0.120677 4.46942e-06 Final line search alpha, max atom move = 1 4.46942e-06 Iterations, force evaluations = 945 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18311 | 0.18311 | 0.18311 | 0.0 | 62.25 Neigh | 0.056553 | 0.056553 | 0.056553 | 0.0 | 19.23 Comm | 0.016171 | 0.016171 | 0.016171 | 0.0 | 5.50 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.24 Other | | 0.0375 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 322 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825515 -235.20739 -235.20739 -65.853064 -55.022673 -25.482439 -117.05408 -235.20739 0 825600 -235.2079 -235.2079 1.2818443 0.49975007 0.4252592 2.9205235 -235.2079 0 825700 -235.20791 -235.20791 -1.5367187 -3.9566675 -0.38188849 -0.27160014 -235.20791 0 825800 -235.20791 -235.20791 -0.087010479 -0.10143076 -0.073308985 -0.086291695 -235.20791 0 825900 -235.20791 -235.20791 -0.0017517442 -0.0039405583 -0.006430104 0.0051154297 -235.20791 0 826000 -235.20791 -235.20791 -0.0038058819 -0.003246502 -0.011521259 0.0033501157 -235.20791 0 826100 -235.20791 -235.20791 -0.0080331508 -0.0077219181 -0.0099235362 -0.0064539981 -235.20791 0 826200 -235.20791 -235.20791 -0.004403066 -0.0039992804 -0.0062285851 -0.0029813326 -235.20791 0 826300 -235.20791 -235.20791 -0.00048890066 0.00020263262 -0.0039810442 0.0023117096 -235.20791 0 826359 -235.20791 -235.20791 0.001971454 0.0022204384 0.0014982678 0.0021956558 -235.20791 0 Loop time of 0.233721 on 1 procs for 844 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 = -235.207394151 -235.207910223 -235.207910223 Force two-norm initial, final = 0.285678 7.53105e-06 Force max component initial, final = 0.251227 4.76517e-06 Final line search alpha, max atom move = 1 4.76517e-06 Iterations, force evaluations = 844 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16501 | 0.16501 | 0.16501 | 0.0 | 70.60 Neigh | 0.021923 | 0.021923 | 0.021923 | 0.0 | 9.38 Comm | 0.011896 | 0.011896 | 0.011896 | 0.0 | 5.09 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.06 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.26 Other | | 0.03414 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 120 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826359 -235.21716 -235.21716 -154.49862 -143.52691 -46.35021 -273.61873 -235.21716 0 826400 -235.21975 -235.21975 -33.596461 -42.636753 -41.246927 -16.905705 -235.21975 0 826500 -235.22065 -235.22065 -1.2861716 -4.9942684 -4.53542 5.6711735 -235.22065 0 826600 -235.22069 -235.22069 1.9362788 4.9014827 4.5244861 -3.6171325 -235.22069 0 826700 -235.22072 -235.22072 -4.3296816 -3.6216288 -3.6899805 -5.6774356 -235.22072 0 826800 -235.2209 -235.2209 -24.33027 -22.686921 -22.655939 -27.647948 -235.2209 0 826900 -235.22096 -235.22096 -2.3767093 -2.917205 -3.8685596 -0.34436325 -235.22096 0 827000 -235.22096 -235.22096 0.036066403 0.073100764 0.020998266 0.01410018 -235.22096 0 827100 -235.22096 -235.22096 -0.066909781 -0.034116165 0.055156923 -0.2217701 -235.22096 0 827200 -235.22096 -235.22096 -0.022710711 -0.035441918 -0.034543418 0.0018532022 -235.22096 0 827300 -235.22096 -235.22096 -0.0062841706 -0.0088308445 -0.0023744539 -0.0076472136 -235.22096 0 827400 -235.22096 -235.22096 -0.017818646 -0.015533435 -0.032999602 -0.0049229012 -235.22096 0 827500 -235.22096 -235.22096 -0.00088374989 -0.0013539933 -0.00085741496 -0.00043984138 -235.22096 0 827600 -235.22096 -235.22096 -5.4201558e-06 -5.4743312e-06 -4.1745566e-06 -6.6115796e-06 -235.22096 0 827700 -235.22096 -235.22096 -3.9371462e-10 -4.6857458e-08 5.0085158e-08 -4.4088439e-09 -235.22096 0 827710 -235.22096 -235.22096 -1.2525817e-08 -1.4159292e-08 -1.1072285e-08 -1.2345873e-08 -235.22096 0 Loop time of 0.526503 on 1 procs for 1351 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 = -235.217163774 -235.220957199 -235.220957199 Force two-norm initial, final = 0.678857 4.98553e-11 Force max component initial, final = 0.587171 3.03827e-11 Final line search alpha, max atom move = 1 3.03827e-11 Iterations, force evaluations = 1351 2702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27968 | 0.27968 | 0.27968 | 0.0 | 53.12 Neigh | 0.15557 | 0.15557 | 0.15557 | 0.0 | 29.55 Comm | 0.030914 | 0.030914 | 0.030914 | 0.0 | 5.87 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.03 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.19 Other | | 0.05913 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 830 Dangerous builds = 779 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827710 -235.2454 -235.2454 -153.1598 -113.4592 -64.407939 -281.61227 -235.2454 0 827800 -235.24781 -235.24781 8.6181999 14.156888 13.494564 -1.7968515 -235.24781 0 827900 -235.24815 -235.24815 -6.6997219 6.6952222 5.5033621 -32.29775 -235.24815 0 828000 -235.24831 -235.24831 -1.0739978 -2.2110548 -2.1539671 1.1430285 -235.24831 0 828100 -235.24835 -235.24835 -2.8655686 1.7651457 -1.2149151 -9.1469364 -235.24835 0 828200 -235.24835 -235.24835 -0.2790975 -0.22907173 -0.53853248 -0.069688291 -235.24835 0 828300 -235.24835 -235.24835 -0.34776496 -0.45812242 -0.18135139 -0.40382106 -235.24835 0 828400 -235.24835 -235.24835 0.0086548211 0.0085447042 0.0052465234 0.012173236 -235.24835 0 828488 -235.24835 -235.24835 -0.0024306663 -0.0024845024 -0.00025491002 -0.0045525864 -235.24835 0 Loop time of 0.306756 on 1 procs for 778 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.245401772 -235.248349377 -235.248349377 Force two-norm initial, final = 0.673868 1.40681e-05 Force max component initial, final = 0.604092 9.76707e-06 Final line search alpha, max atom move = 1 9.76707e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15784 | 0.15784 | 0.15784 | 0.0 | 51.45 Neigh | 0.097214 | 0.097214 | 0.097214 | 0.0 | 31.69 Comm | 0.01824 | 0.01824 | 0.01824 | 0.0 | 5.95 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.19 Other | | 0.03279 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 530 Dangerous builds = 462 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828488 -235.27775 -235.27775 -114.86758 -58.611045 -68.794839 -217.19686 -235.27775 0 828500 -235.27824 -235.27824 38.364233 36.940553 36.195614 41.956531 -235.27824 0 828600 -235.2788 -235.2788 7.2311561 4.5810112 4.3373708 12.775086 -235.2788 0 828700 -235.27893 -235.27893 2.3031867 3.6832005 3.7544748 -0.52811526 -235.27893 0 828800 -235.27894 -235.27894 -3.0479787 -2.5168341 -2.4467286 -4.1803734 -235.27894 0 828900 -235.27901 -235.27901 -8.7718783 -7.9514192 -7.785752 -10.578464 -235.27901 0 829000 -235.27903 -235.27903 -8.4489219 -6.8303051 -10.6419 -7.8745608 -235.27903 0 829100 -235.27903 -235.27903 -0.12875106 -0.10574239 -0.068204452 -0.21230635 -235.27903 0 829200 -235.27903 -235.27903 -0.10499554 -0.35236117 1.5880633 -1.5506887 -235.27903 0 829300 -235.27904 -235.27904 0.095105768 0.21605592 0.17098999 -0.10172861 -235.27904 0 829400 -235.27904 -235.27904 0.012506661 0.054030905 0.02326441 -0.039775331 -235.27904 0 829500 -235.27904 -235.27904 0.011433429 0.01835604 0.0036913053 0.012252941 -235.27904 0 829600 -235.27904 -235.27904 0.00065949444 0.00026821523 0.00074325295 0.00096701515 -235.27904 0 829700 -235.27904 -235.27904 -0.00063857328 -0.00040557688 -0.00029332538 -0.0012168176 -235.27904 0 829800 -235.27904 -235.27904 3.5940272e-06 6.5862277e-06 -1.8355262e-05 2.2551116e-05 -235.27904 0 829900 -235.27904 -235.27904 9.5086697e-07 1.1750078e-06 7.7554881e-07 9.0204429e-07 -235.27904 0 830000 -235.27904 -235.27904 7.896069e-08 1.7329288e-07 -8.5801443e-08 1.4939064e-07 -235.27904 0 830048 -235.27904 -235.27904 -4.0997826e-09 -3.2489081e-08 -4.4540732e-10 2.0635141e-08 -235.27904 0 Loop time of 0.547835 on 1 procs for 1560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.277750451 -235.279035156 -235.279035156 Force two-norm initial, final = 0.509246 8.99641e-11 Force max component initial, final = 0.46576 6.96392e-11 Final line search alpha, max atom move = 1 6.96392e-11 Iterations, force evaluations = 1560 3118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3154 | 0.3154 | 0.3154 | 0.0 | 57.57 Neigh | 0.13306 | 0.13306 | 0.13306 | 0.0 | 24.29 Comm | 0.03208 | 0.03208 | 0.03208 | 0.0 | 5.86 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.04 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.21 Other | | 0.06592 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 762 Dangerous builds = 678 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830048 -235.30338 -235.30338 -111.91944 -60.813663 -84.612153 -190.33251 -235.30338 0 830100 -235.30412 -235.30412 -1.5084264 -4.640947 -5.3741606 5.4898285 -235.30412 0 830200 -235.30419 -235.30419 0.53455052 1.2076043 1.4910066 -1.0949593 -235.30419 0 830300 -235.3042 -235.3042 0.31076397 0.32586416 0.35278124 0.25364651 -235.3042 0 830400 -235.3042 -235.3042 -0.0039744662 -0.037516907 -0.067388371 0.09298188 -235.3042 0 830500 -235.3042 -235.3042 -0.01905608 -0.016850449 -0.024414005 -0.015903785 -235.3042 0 830600 -235.3042 -235.3042 -0.0088535414 -0.0076659849 -0.015676554 -0.0032180849 -235.3042 0 830700 -235.3042 -235.3042 -0.016030087 -0.038268659 -0.0046834289 -0.0051381743 -235.3042 0 830800 -235.3042 -235.3042 -0.0097883569 -0.01017865 0.018803053 -0.037989475 -235.3042 0 830900 -235.3042 -235.3042 -0.017522855 -0.022992834 -0.011932122 -0.017643608 -235.3042 0 831000 -235.3042 -235.3042 -0.0052442341 -0.0078629804 -0.0035255937 -0.0043441282 -235.3042 0 831048 -235.3042 -235.3042 -0.0025803276 -0.001605992 0.00094566508 -0.0070806558 -235.3042 0 Loop time of 0.277347 on 1 procs for 1000 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.303384638 -235.304204868 -235.304204868 Force two-norm initial, final = 0.467898 1.74498e-05 Force max component initial, final = 0.408062 1.51819e-05 Final line search alpha, max atom move = 1 1.51819e-05 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19195 | 0.19195 | 0.19195 | 0.0 | 69.21 Neigh | 0.031051 | 0.031051 | 0.031051 | 0.0 | 11.20 Comm | 0.014288 | 0.014288 | 0.014288 | 0.0 | 5.15 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.05 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.25 Other | | 0.03923 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 179 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831048 -235.31984 -235.31984 -121.98547 -83.251657 -91.369086 -191.33567 -235.31984 0 831100 -235.32014 -235.32014 -21.808369 -26.392573 -27.624919 -11.407614 -235.32014 0 831200 -235.32034 -235.32034 -7.9879961 -3.6396234 -2.206129 -18.118236 -235.32034 0 831300 -235.32043 -235.32043 6.973608 4.4242246 3.4454837 13.051116 -235.32043 0 831400 -235.32049 -235.32049 -8.1636403 -9.888162 -10.409882 -4.192877 -235.32049 0 831500 -235.32052 -235.32052 -3.4616118 -1.5751443 -0.89372175 -7.9159693 -235.32052 0 831600 -235.32054 -235.32054 3.7149649 2.4901766 2.0013982 6.6533198 -235.32054 0 831700 -235.32056 -235.32056 -4.5901232 -5.4945741 -5.7729573 -2.5028384 -235.32056 0 831800 -235.32057 -235.32057 -1.764516 -0.52024888 -0.061000679 -4.7122985 -235.32057 0 831900 -235.32058 -235.32058 2.7705034 1.8961101 1.5428981 4.8725021 -235.32058 0 832000 -235.32059 -235.32059 -2.7527439 -3.4365242 -3.6572424 -1.1644651 -235.32059 0 832100 -235.3206 -235.3206 -0.88765039 0.18939157 0.58715808 -3.4395008 -235.3206 0 832200 -235.3206 -235.3206 2.2977742 1.5238917 1.2117979 4.1576332 -235.3206 0 832300 -235.32066 -235.32066 -2.0000306 -1.8566499 -1.3527597 -2.7906821 -235.32066 0 832400 -235.32067 -235.32067 -1.6255838 -2.3047255 0.46935686 -3.0413827 -235.32067 0 832500 -235.32068 -235.32068 -0.89802791 -0.54560054 -1.3540691 -0.79441409 -235.32068 0 832600 -235.32068 -235.32068 0.011562225 0.010743283 0.016431162 0.0075122312 -235.32068 0 832700 -235.32068 -235.32068 0.0079961091 0.0023700412 0.013419073 0.0081992133 -235.32068 0 832800 -235.32068 -235.32068 0.0002062211 0.00084663628 -0.0001462016 -8.1771379e-05 -235.32068 0 832895 -235.32068 -235.32068 -2.4120366e-06 -2.0505232e-06 -2.72184e-06 -2.4637466e-06 -235.32068 0 Loop time of 0.949199 on 1 procs for 1847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.319844677 -235.320676793 -235.320676793 Force two-norm initial, final = 0.490332 9.0559e-09 Force max component initial, final = 0.410124 5.83348e-09 Final line search alpha, max atom move = 1 5.83348e-09 Iterations, force evaluations = 1847 3693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40938 | 0.40938 | 0.40938 | 0.0 | 43.13 Neigh | 0.39106 | 0.39106 | 0.39106 | 0.0 | 41.20 Comm | 0.060961 | 0.060961 | 0.060961 | 0.0 | 6.42 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.03 Modify | 0.0015364 | 0.0015364 | 0.0015364 | 0.0 | 0.16 Other | | 0.086 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 2119 Dangerous builds = 1898 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832895 -235.32857 -235.32857 -135.87321 -108.95339 -88.721169 -209.94508 -235.32857 0 832900 -235.32869 -235.32869 -3.3865409 -9.3004922 -11.998472 11.139342 -235.32869 0 833000 -235.32969 -235.32969 -3.0492524 -1.4169641 -0.6806552 -7.0501379 -235.32969 0 833100 -235.3297 -235.3297 3.1474312 2.0265056 1.5202739 5.8955142 -235.3297 0 833200 -235.32972 -235.32972 -4.1652365 -4.959255 -5.2517675 -2.2846869 -235.32972 0 833300 -235.32981 -235.32981 -3.9638875 -3.6776184 -3.5266581 -4.6873861 -235.32981 0 833400 -235.32985 -235.32985 3.6343998 2.9326569 2.5804437 5.3900988 -235.32985 0 833500 -235.32986 -235.32986 1.1871787 0.36660647 0.5276353 2.6672942 -235.32986 0 833600 -235.32987 -235.32987 -0.016926945 -0.45297076 -0.66834338 1.0705333 -235.32987 0 833700 -235.32987 -235.32987 0.038260484 0.093684046 0.047246221 -0.026148816 -235.32987 0 833800 -235.32987 -235.32987 -0.0044113939 -0.011486428 -0.013211011 0.011463257 -235.32987 0 833900 -235.32987 -235.32987 -0.0024558317 -0.0055451843 -0.00672347 0.0049011592 -235.32987 0 834000 -235.32987 -235.32987 0.0010062621 0.00049613913 0.001021951 0.0015006961 -235.32987 0 834004 -235.32987 -235.32987 0.0095314878 0.009449713 0.0085654666 0.010579284 -235.32987 0 Loop time of 0.434061 on 1 procs for 1109 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328570546 -235.329866695 -235.329866695 Force two-norm initial, final = 0.54382 3.55114e-05 Force max component initial, final = 0.449901 2.26721e-05 Final line search alpha, max atom move = 1 2.26721e-05 Iterations, force evaluations = 1109 2217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22086 | 0.22086 | 0.22086 | 0.0 | 50.88 Neigh | 0.13958 | 0.13958 | 0.13958 | 0.0 | 32.16 Comm | 0.026617 | 0.026617 | 0.026617 | 0.0 | 6.13 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.04 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.18 Other | | 0.04605 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 828 Dangerous builds = 719 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834004 -235.33365 -235.33365 -139.91617 -117.67231 -76.780238 -225.29597 -235.33365 0 834100 -235.33546 -235.33546 5.0713557 3.1974137 2.2964534 9.7201999 -235.33546 0 834200 -235.33549 -235.33549 -7.3186034 -8.7783036 -9.3683828 -3.8091238 -235.33549 0 834300 -235.33552 -235.33552 -3.448982 -1.6645801 -0.83976705 -7.8425987 -235.33552 0 834400 -235.33555 -235.33555 3.91675 2.5960944 1.9420784 7.2120771 -235.33555 0 834500 -235.33557 -235.33557 -5.4264157 -6.4328086 -6.8499582 -2.9964803 -235.33557 0 834600 -235.33558 -235.33558 -2.6262227 -1.1513622 -0.45155342 -6.2757525 -235.33558 0 834700 -235.3356 -235.3356 3.0847403 2.0099356 1.4698866 5.7743987 -235.3356 0 834800 -235.33561 -235.33561 -4.3700595 -5.1681722 -5.5048395 -2.437167 -235.33561 0 834900 -235.33562 -235.33562 -1.8521939 -0.65295527 -0.076274194 -4.8273521 -235.33562 0 835000 -235.33564 -235.33564 2.6876988 1.7596679 1.2880934 5.0153351 -235.33564 0 835100 -235.33564 -235.33564 -3.4748499 -4.1779997 -4.4820766 -1.7644734 -235.33564 0 835200 -235.33565 -235.33565 -1.384881 -0.33989096 0.16719687 -3.9819488 -235.33565 0 835300 -235.33566 -235.33566 2.6501663 1.8876866 1.4923481 4.5704643 -235.33566 0 835400 -235.33567 -235.33567 -2.7322142 -3.3699532 -3.652485 -1.1742044 -235.33567 0 835500 -235.3358 -235.3358 -13.036952 -10.463557 -8.9430052 -19.704292 -235.3358 0 835600 -235.33582 -235.33582 -0.1712533 -1.0260883 0.52661251 -0.014284078 -235.33582 0 835700 -235.33582 -235.33582 -0.35744244 -0.013637226 -1.0149807 -0.0437094 -235.33582 0 835800 -235.33582 -235.33582 0.020932233 0.55869808 -0.075912345 -0.41998903 -235.33582 0 835900 -235.33582 -235.33582 0.080766137 0.062580984 0.049334689 0.13038274 -235.33582 0 836000 -235.33582 -235.33582 0.043422219 0.075615048 0.041251315 0.013400295 -235.33582 0 836046 -235.33582 -235.33582 0.0016345432 0.00031298793 0.0002653896 0.0043252521 -235.33582 0 Loop time of 1.07291 on 1 procs for 2042 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.333651665 -235.335821375 -235.335821375 Force two-norm initial, final = 0.572117 1.27664e-05 Force max component initial, final = 0.48264 9.26684e-06 Final line search alpha, max atom move = 1 9.26684e-06 Iterations, force evaluations = 2042 4084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45291 | 0.45291 | 0.45291 | 0.0 | 42.21 Neigh | 0.45065 | 0.45065 | 0.45065 | 0.0 | 42.00 Comm | 0.070478 | 0.070478 | 0.070478 | 0.0 | 6.57 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.03 Modify | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 0.15 Other | | 0.09699 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2511 Dangerous builds = 2245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836046 -235.33865 -235.33865 -111.09628 -87.05777 -63.303661 -182.92741 -235.33865 0 836100 -235.33981 -235.33981 -0.29937663 -1.0263655 -1.1662695 1.2945051 -235.33981 0 836200 -235.33998 -235.33998 -0.84299573 -0.31118511 0.037084812 -2.2548869 -235.33998 0 836300 -235.34 -235.34 -0.17992946 0.038511606 -0.0020704307 -0.57622957 -235.34 0 836400 -235.34 -235.34 -0.089601207 0.34382959 -0.57908464 -0.033548579 -235.34 0 836500 -235.34 -235.34 0.0024735766 0.0017128875 0.0053401485 0.00036769388 -235.34 0 836600 -235.34 -235.34 -0.00103411 -0.0010188893 -0.0021118264 2.838568e-05 -235.34 0 836700 -235.34 -235.34 -0.0013475397 -0.0018406706 -0.0013967557 -0.00080519277 -235.34 0 836757 -235.34 -235.34 -3.7155887e-07 -3.1834874e-06 1.0733189e-06 9.9549185e-07 -235.34 0 Loop time of 0.222598 on 1 procs for 711 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.33864701 -235.339996321 -235.339996321 Force two-norm initial, final = 0.457343 1.69164e-07 Force max component initial, final = 0.391712 3.08442e-08 Final line search alpha, max atom move = 0.5 1.54221e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1386 | 0.1386 | 0.1386 | 0.0 | 62.26 Neigh | 0.04187 | 0.04187 | 0.04187 | 0.0 | 18.81 Comm | 0.012329 | 0.012329 | 0.012329 | 0.0 | 5.54 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.04 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.27 Other | | 0.0291 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 232 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836757 -235.33722 -235.33722 -17.42969 -27.662375 -4.7304467 -19.896247 -235.33722 0 836800 -235.33728 -235.33728 -0.085602704 -0.12614503 -0.19693567 0.066272581 -235.33728 0 836900 -235.33728 -235.33728 -0.048886376 -0.0069318014 -0.027677523 -0.1120498 -235.33728 0 837000 -235.33728 -235.33728 -0.031993799 -0.024071408 -0.00061703965 -0.07129295 -235.33728 0 837100 -235.33728 -235.33728 -0.051675028 -0.025278906 -0.018483303 -0.11126287 -235.33728 0 837200 -235.33728 -235.33728 -0.0033245537 -0.0029348466 -0.0024997529 -0.0045390616 -235.33728 0 837300 -235.33728 -235.33728 -0.0015071639 -0.00086090505 -0.001867253 -0.0017933335 -235.33728 0 837354 -235.33728 -235.33728 -0.0010258841 -0.0013693442 -0.0016472834 -6.1024646e-05 -235.33728 0 Loop time of 0.164478 on 1 procs for 597 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.337217115 -235.337280938 -235.337280938 Force two-norm initial, final = 0.0756613 4.70763e-06 Force max component initial, final = 0.0592161 3.52586e-06 Final line search alpha, max atom move = 1 3.52586e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1253 | 0.1253 | 0.1253 | 0.0 | 76.18 Neigh | 0.0032363 | 0.0032363 | 0.0032363 | 0.0 | 1.97 Comm | 0.0079896 | 0.0079896 | 0.0079896 | 0.0 | 4.86 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.05 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.29 Other | | 0.02738 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837354 -235.32936 -235.32936 101.26507 66.369434 76.613771 160.81201 -235.32936 0 837400 -235.33081 -235.33081 0.37299096 -0.6366521 -1.3577234 3.1133484 -235.33081 0 837500 -235.33094 -235.33094 -0.2070048 -0.31149437 -0.34997915 0.040459109 -235.33094 0 837600 -235.33095 -235.33095 -1.0941122 -1.8933084 -0.70996954 -0.67905865 -235.33095 0 837700 -235.33095 -235.33095 -0.010149213 -0.41198343 0.23279501 0.14874078 -235.33095 0 837800 -235.33095 -235.33095 -0.040726466 0.029748549 -0.11147209 -0.040455851 -235.33095 0 837900 -235.33095 -235.33095 -0.00072514514 -0.00074456172 -0.00049817745 -0.00093269626 -235.33095 0 838000 -235.33095 -235.33095 -0.005008152 -0.014978843 0.0016319857 -0.0016775988 -235.33095 0 838072 -235.33095 -235.33095 -1.035412e-05 -2.63835e-05 -1.7770652e-05 1.3091794e-05 -235.33095 0 Loop time of 0.217074 on 1 procs for 718 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.32935949 -235.330951052 -235.330951052 Force two-norm initial, final = 0.411682 8.86908e-07 Force max component initial, final = 0.344244 2.25734e-07 Final line search alpha, max atom move = 0.5 1.12867e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13918 | 0.13918 | 0.13918 | 0.0 | 64.11 Neigh | 0.035781 | 0.035781 | 0.035781 | 0.0 | 16.48 Comm | 0.011875 | 0.011875 | 0.011875 | 0.0 | 5.47 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.05 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.24 Other | | 0.02963 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 192 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838072 -235.32154 -235.32154 131.89821 91.226285 73.456469 231.01186 -235.32154 0 838100 -235.32323 -235.32323 -16.245362 -15.521545 -15.230483 -17.984058 -235.32323 0 838200 -235.32334 -235.32334 -5.2166524 -9.848149 -11.066681 5.2648723 -235.32334 0 838300 -235.32341 -235.32341 3.809115 5.9291852 6.4817965 -0.98363664 -235.32341 0 838400 -235.32346 -235.32346 -8.0614474 -7.4029743 -7.1767859 -9.604582 -235.32346 0 838500 -235.3235 -235.3235 -3.293021 -6.2752094 -7.0165652 3.4127116 -235.3235 0 838600 -235.32353 -235.32353 2.5728755 4.0774917 4.4533569 -0.81222196 -235.32353 0 838700 -235.32355 -235.32355 -5.6597653 -5.1321119 -4.9620645 -6.8851194 -235.32355 0 838800 -235.32357 -235.32357 -2.0714512 -4.1355309 -4.6313014 2.5524787 -235.32357 0 838900 -235.32359 -235.32359 2.259521 3.4847467 3.7792319 -0.48541568 -235.32359 0 839000 -235.3236 -235.3236 -4.3679653 -3.8662173 -3.7156021 -5.5220766 -235.3236 0 839100 -235.32362 -235.32362 -1.8545993 -3.5662786 -3.9673072 1.9697879 -235.32362 0 839200 -235.32363 -235.32363 2.2732518 3.2052623 3.4209887 0.19350445 -235.32363 0 839300 -235.32364 -235.32364 -3.3999399 -2.9244224 -2.7891101 -4.4862871 -235.32364 0 839400 -235.32365 -235.32365 -1.4595662 -2.9349947 -3.2760621 1.8323583 -235.32365 0 839500 -235.32366 -235.32366 2.4779416 3.2158581 3.3800867 0.83788005 -235.32366 0 839600 -235.32366 -235.32366 -2.7965336 -2.2799268 -2.1406033 -3.9690708 -235.32366 0 839700 -235.32367 -235.32367 -1.3107613 -2.5744515 -2.8628572 1.5050247 -235.32367 0 839800 -235.32368 -235.32368 2.8042028 3.3603719 3.4775039 1.5747325 -235.32368 0 839900 -235.3238 -235.3238 3.3407744 -4.2183471 -1.870775 16.111445 -235.3238 0 840000 -235.32381 -235.32381 -0.2193975 -0.24740438 -0.21630845 -0.19447968 -235.32381 0 840100 -235.32381 -235.32381 -0.14446939 0.51686334 -0.61508861 -0.3351829 -235.32381 0 840200 -235.32381 -235.32381 0.037347252 0.042562222 0.030315315 0.03916422 -235.32381 0 840300 -235.32381 -235.32381 0.00051362522 0.00045314193 0.00061161823 0.00047611549 -235.32381 0 840400 -235.32381 -235.32381 2.8269942e-07 2.3063591e-06 -3.3278592e-07 -1.125475e-06 -235.32381 0 840500 -235.32381 -235.32381 -9.7723705e-10 -2.5839993e-08 7.9634947e-09 1.4944787e-08 -235.32381 0 840514 -235.32381 -235.32381 2.0794335e-09 7.7472438e-09 2.0090358e-09 -3.5179791e-09 -235.32381 0 Loop time of 1.33888 on 1 procs for 2442 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.321543846 -235.323810619 -235.323810619 Force two-norm initial, final = 0.559314 2.06419e-11 Force max component initial, final = 0.494688 1.65994e-11 Final line search alpha, max atom move = 1 1.65994e-11 Iterations, force evaluations = 2442 4884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55004 | 0.55004 | 0.55004 | 0.0 | 41.08 Neigh | 0.57806 | 0.57806 | 0.57806 | 0.0 | 43.17 Comm | 0.087946 | 0.087946 | 0.087946 | 0.0 | 6.57 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.03 Modify | 0.0020423 | 0.0020423 | 0.0020423 | 0.0 | 0.15 Other | | 0.1204 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3037 Dangerous builds = 2721 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840514 -235.31347 -235.31347 151.69917 112.61698 89.503307 252.97723 -235.31347 0 840600 -235.31508 -235.31508 8.0522621 4.1319768 3.1434702 16.881339 -235.31508 0 840700 -235.31517 -235.31517 -10.959615 -13.35941 -13.803548 -5.7158862 -235.31517 0 840800 -235.31523 -235.31523 -4.2457411 -1.7160559 -1.094868 -9.9262995 -235.31523 0 840900 -235.31537 -235.31537 -1.7319371 -0.70589027 -0.46685393 -4.0230672 -235.31537 0 841000 -235.31554 -235.31554 -5.3817622 -9.3794413 -10.110965 3.3451199 -235.31554 0 841100 -235.31556 -235.31556 -0.83385154 -1.9356479 0.7065579 -1.2724646 -235.31556 0 841200 -235.31556 -235.31556 0.28947807 0.12795798 0.30227823 0.43819801 -235.31556 0 841300 -235.31557 -235.31557 0.20408741 1.2007307 -0.37822924 -0.21023925 -235.31557 0 841400 -235.31557 -235.31557 -0.031067873 -0.046129548 -0.0076584546 -0.039415615 -235.31557 0 841500 -235.31557 -235.31557 -0.0087865726 -0.018094878 0.013197969 -0.021462809 -235.31557 0 841600 -235.31557 -235.31557 -5.3870511e-05 0.0036603312 0.0033754905 -0.0071974333 -235.31557 0 841628 -235.31557 -235.31557 0.0023267496 -0.001288118 0.0096768345 -0.0014084675 -235.31557 0 Loop time of 0.451101 on 1 procs for 1114 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 = -235.313471574 -235.315566222 -235.315566222 Force two-norm initial, final = 0.627788 2.24687e-05 Force max component initial, final = 0.541928 2.07369e-05 Final line search alpha, max atom move = 1 2.07369e-05 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22587 | 0.22587 | 0.22587 | 0.0 | 50.07 Neigh | 0.14869 | 0.14869 | 0.14869 | 0.0 | 32.96 Comm | 0.027657 | 0.027657 | 0.027657 | 0.0 | 6.13 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.03 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.22 Other | | 0.04776 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 841 Dangerous builds = 741 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841628 -235.30182 -235.30182 142.15025 105.49945 96.466276 224.48501 -235.30182 0 841700 -235.3027 -235.3027 -11.242652 -10.238143 -9.9439871 -13.545825 -235.3027 0 841800 -235.30276 -235.30276 -3.5507339 -7.0566983 -7.6393058 4.0438023 -235.30276 0 841900 -235.3028 -235.3028 2.6926948 4.3251249 4.5849042 -0.83194483 -235.3028 0 842000 -235.30283 -235.30283 6.6228448 4.8297454 4.4419889 10.5968 -235.30283 0 842100 -235.30287 -235.30287 -3.5145793 -4.3533942 -4.4477883 -1.7425554 -235.30287 0 842200 -235.30288 -235.30288 -1.2510247 -0.045177679 0.17784676 -3.8857431 -235.30288 0 842300 -235.30289 -235.30289 2.4816494 1.5818453 1.4039919 4.4591112 -235.30289 0 842400 -235.30297 -235.30297 1.0951114 -0.2536725 -4.061827 7.6008335 -235.30297 0 842500 -235.30299 -235.30299 1.5849364 2.3253751 1.0240844 1.4053497 -235.30299 0 842600 -235.30299 -235.30299 0.040560788 0.18118171 0.017051611 -0.076550954 -235.30299 0 842700 -235.30299 -235.30299 -0.10305593 0.26536058 -0.21325268 -0.3612757 -235.30299 0 842800 -235.30299 -235.30299 -0.0058140893 -0.0054305121 -0.0061361222 -0.0058756336 -235.30299 0 842900 -235.30299 -235.30299 -0.0021358248 -0.0015123316 0.0035103469 -0.0084054898 -235.30299 0 843000 -235.30299 -235.30299 -0.0016075789 -0.0024097776 -0.0018763016 -0.00053665765 -235.30299 0 843100 -235.30299 -235.30299 0.0048537292 0.0050578847 0.0036934853 0.0058098175 -235.30299 0 843113 -235.30299 -235.30299 -0.00083233653 -0.00092010112 -0.00079803413 -0.00077887434 -235.30299 0 Loop time of 1.14398 on 1 procs for 1485 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.301821043 -235.302988047 -235.302988047 Force two-norm initial, final = 0.573071 3.10607e-06 Force max component initial, final = 0.481063 1.97255e-06 Final line search alpha, max atom move = 1 1.97255e-06 Iterations, force evaluations = 1485 2968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54273 | 0.54273 | 0.54273 | 0.0 | 47.44 Neigh | 0.42331 | 0.42331 | 0.42331 | 0.0 | 37.00 Comm | 0.06219 | 0.06219 | 0.06219 | 0.0 | 5.44 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0014508 | 0.0014508 | 0.0014508 | 0.0 | 0.13 Other | | 0.114 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1302 Dangerous builds = 1159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843113 -235.28206 -235.28206 130.27465 88.204027 95.943721 206.6762 -235.28206 0 843200 -235.28271 -235.28271 3.4554574 5.737951 5.8906766 -1.2622553 -235.28271 0 843300 -235.28274 -235.28274 -6.3997312 -5.7993058 -5.6526767 -7.7472112 -235.28274 0 843400 -235.28277 -235.28277 -2.0895156 -4.392846 -4.562909 2.6872082 -235.28277 0 843500 -235.28278 -235.28278 2.3424137 3.5916179 3.6744244 -0.23880141 -235.28278 0 843600 -235.2828 -235.2828 -3.8157309 -3.3020882 -3.1986771 -4.9464276 -235.2828 0 843700 -235.28281 -235.28281 -1.5269773 -3.1774077 -3.2918571 1.888333 -235.28281 0 843800 -235.28282 -235.28282 2.6462138 3.4058079 3.4369247 1.0959087 -235.28282 0 843900 -235.28289 -235.28289 1.5702999 0.77417379 0.62445576 3.3122702 -235.28289 0 844000 -235.2829 -235.2829 -3.2445561 -5.2435554 -1.458171 -3.031942 -235.2829 0 844100 -235.2829 -235.2829 0.01289489 0.031555244 -0.040018615 0.047148042 -235.2829 0 844200 -235.2829 -235.2829 -0.083163204 -0.029392985 -0.12592947 -0.094167158 -235.2829 0 844300 -235.2829 -235.2829 0.0069696384 0.013544445 0.0039097209 0.0034547499 -235.2829 0 844400 -235.2829 -235.2829 0.00039893738 0.0017662425 -0.0017004229 0.0011309925 -235.2829 0 844437 -235.2829 -235.2829 0.0018319225 0.0031677428 0.00098695285 0.0013410718 -235.2829 0 Loop time of 1.02167 on 1 procs for 1324 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.282055497 -235.282904722 -235.282904722 Force two-norm initial, final = 0.525955 7.69864e-06 Force max component initial, final = 0.443025 6.79306e-06 Final line search alpha, max atom move = 1 6.79306e-06 Iterations, force evaluations = 1324 2647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40087 | 0.40087 | 0.40087 | 0.0 | 39.24 Neigh | 0.45665 | 0.45665 | 0.45665 | 0.0 | 44.70 Comm | 0.047912 | 0.047912 | 0.047912 | 0.0 | 4.69 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.12 Other | | 0.1148 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 1362 Dangerous builds = 1211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844437 -235.26976 -235.26976 110.75892 56.462602 79.00007 196.8141 -235.26976 0 844500 -235.27089 -235.27089 -6.8128168 -6.0492277 -6.0446854 -8.3445374 -235.27089 0 844600 -235.27091 -235.27091 -2.0787858 -4.5589714 -4.3449276 2.6675415 -235.27091 0 844700 -235.27093 -235.27093 2.3704086 3.6287768 3.5095945 -0.027145292 -235.27093 0 844800 -235.27098 -235.27098 -3.6646295 -0.61943048 -0.83612988 -9.5383281 -235.27098 0 844900 -235.27102 -235.27102 0.85466939 0.068694278 3.1012091 -0.60589524 -235.27102 0 845000 -235.27102 -235.27102 -0.47284214 0.37050957 -0.42247451 -1.3665615 -235.27102 0 845100 -235.27102 -235.27102 0.062075329 0.031247437 0.063243456 0.091735093 -235.27102 0 845200 -235.27102 -235.27102 -0.0005991831 -0.0013738774 0.0021242192 -0.002547891 -235.27102 0 845300 -235.27102 -235.27102 -0.00012762727 -0.00013451388 -0.0001214664 -0.00012690154 -235.27102 0 845330 -235.27102 -235.27102 -7.4025372e-05 -6.2227948e-05 -7.5951506e-05 -8.3896664e-05 -235.27102 0 Loop time of 0.448647 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.269764369 -235.271024715 -235.271024715 Force two-norm initial, final = 0.476822 2.87003e-07 Force max component initial, final = 0.421988 1.79869e-07 Final line search alpha, max atom move = 1 1.79869e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22243 | 0.22243 | 0.22243 | 0.0 | 49.58 Neigh | 0.14611 | 0.14611 | 0.14611 | 0.0 | 32.57 Comm | 0.028109 | 0.028109 | 0.028109 | 0.0 | 6.27 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.18 Other | | 0.05102 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 691 Dangerous builds = 611 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845330 -235.23934 -235.23934 156.10809 85.450364 115.44929 267.42461 -235.23934 0 845400 -235.24074 -235.24074 -4.0932345 -0.97400933 -1.5037695 -9.8019246 -235.24074 0 845500 -235.24078 -235.24078 4.2255928 1.718192 2.1483806 8.810206 -235.24078 0 845600 -235.24081 -235.24081 -6.06772 -7.6994979 -7.3280175 -3.1756445 -235.24081 0 845700 -235.24093 -235.24093 -14.077767 -11.78915 -14.237217 -16.206934 -235.24093 0 845800 -235.24097 -235.24097 -0.71481927 -9.9969166 3.4854409 4.3670179 -235.24097 0 845900 -235.24099 -235.24099 0.48099504 -1.1986152 1.6653617 0.97623851 -235.24099 0 846000 -235.24099 -235.24099 0.04573659 0.080408027 0.070674303 -0.013872561 -235.24099 0 846100 -235.24099 -235.24099 0.12002134 0.11628347 0.13236355 0.11141698 -235.24099 0 846200 -235.24099 -235.24099 -0.033375686 -0.030027883 -0.040787067 -0.029312107 -235.24099 0 846256 -235.24099 -235.24099 -0.016120376 -0.016697798 -0.00765888 -0.024004449 -235.24099 0 Loop time of 0.480638 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 = -235.239336619 -235.240986857 -235.240986857 Force two-norm initial, final = 0.655504 8.30882e-05 Force max component initial, final = 0.5735 5.14726e-05 Final line search alpha, max atom move = 1 5.14726e-05 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23986 | 0.23986 | 0.23986 | 0.0 | 49.90 Neigh | 0.15437 | 0.15437 | 0.15437 | 0.0 | 32.12 Comm | 0.02978 | 0.02978 | 0.02978 | 0.0 | 6.20 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.18 Other | | 0.05559 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 704 Dangerous builds = 599 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846256 -235.20918 -235.20918 193.38866 122.03702 124.14104 333.9879 -235.20918 0 846300 -235.21168 -235.21168 8.8827823 14.159615 12.706554 -0.21782283 -235.21168 0 846400 -235.21183 -235.21183 -12.391817 -11.049328 -11.315424 -14.810699 -235.21183 0 846500 -235.21191 -235.21191 -4.8917505 -10.473571 -8.8778808 4.6762006 -235.21191 0 846600 -235.21197 -235.21197 3.7416506 6.0633181 5.3935416 -0.23190797 -235.21197 0 846700 -235.21222 -235.21222 -1.0976998 -0.95326493 -0.3704528 -1.9693816 -235.21222 0 846800 -235.21229 -235.21229 0.12722121 2.3127111 1.8399087 -3.7709562 -235.21229 0 846900 -235.21229 -235.21229 -0.37290163 -0.46386184 0.23392264 -0.88876567 -235.21229 0 847000 -235.21229 -235.21229 0.030510146 0.0050457844 0.080999746 0.0054849086 -235.21229 0 847100 -235.21229 -235.21229 0.039860414 -0.025596972 0.070784777 0.074393437 -235.21229 0 847200 -235.21229 -235.21229 0.013938944 0.014177428 0.038073684 -0.010434281 -235.21229 0 847300 -235.21229 -235.21229 0.022236665 0.028829781 0.0065439979 0.031336217 -235.21229 0 847400 -235.21229 -235.21229 0.044725894 0.025640235 0.042546885 0.065990562 -235.21229 0 847500 -235.21229 -235.21229 0.0069311204 0.013239864 -0.0024839271 0.010037424 -235.21229 0 847600 -235.21229 -235.21229 0.0011266137 0.0057864585 0.0026739376 -0.0050805551 -235.21229 0 847601 -235.21229 -235.21229 -0.0039351594 -0.0034009101 -0.0052550213 -0.0031495467 -235.21229 0 Loop time of 0.725225 on 1 procs for 1345 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.209183706 -235.212287125 -235.212287125 Force two-norm initial, final = 0.814922 1.75144e-05 Force max component initial, final = 0.716449 1.12773e-05 Final line search alpha, max atom move = 1 1.12773e-05 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33952 | 0.33952 | 0.33952 | 0.0 | 46.82 Neigh | 0.239 | 0.239 | 0.239 | 0.0 | 32.96 Comm | 0.052771 | 0.052771 | 0.052771 | 0.0 | 7.28 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.03 Modify | 0.017374 | 0.017374 | 0.017374 | 0.0 | 2.40 Other | | 0.07631 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 734 Dangerous builds = 638 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847601 -235.1908 -235.1908 244.59975 192.36399 134.95006 406.48519 -235.1908 0 847700 -235.19587 -235.19587 -3.7146728 -0.74973898 -1.4915388 -8.9027405 -235.19587 0 847800 -235.19591 -235.19591 4.5548117 1.6775509 2.3926986 9.5941857 -235.19591 0 847900 -235.19595 -235.19595 -7.04946 -9.0538845 -8.5243551 -3.5701404 -235.19595 0 848000 -235.19614 -235.19614 -10.016805 -13.521383 -12.624117 -3.9049146 -235.19614 0 848100 -235.19628 -235.19628 -1.7208455 0.80411088 -3.5527385 -2.4139088 -235.19628 0 848200 -235.19628 -235.19628 1.2499425 0.77123388 1.9720498 1.006544 -235.19628 0 848300 -235.19628 -235.19628 -0.0074952873 -0.047760266 0.017159684 0.0081147204 -235.19628 0 848400 -235.19629 -235.19629 0.03760707 0.063300119 0.032861771 0.01665932 -235.19629 0 848500 -235.19629 -235.19629 0.0025160152 -0.0023325179 0.0025978703 0.0072826933 -235.19629 0 848600 -235.19629 -235.19629 0.0056304786 -0.0091931668 0.015812472 0.01027213 -235.19629 0 848700 -235.19629 -235.19629 0.00030718443 0.00069888198 0.00050367102 -0.00028099969 -235.19629 0 848761 -235.19629 -235.19629 1.4407725e-05 -0.00012657632 5.3702282e-05 0.00011609721 -235.19629 0 Loop time of 0.809316 on 1 procs for 1160 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.190797474 -235.196285146 -235.196285146 Force two-norm initial, final = 1.01748 1.37353e-06 Force max component initial, final = 0.872282 2.7658e-07 Final line search alpha, max atom move = 0.5 1.3829e-07 Iterations, force evaluations = 1160 2319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48568 | 0.48568 | 0.48568 | 0.0 | 60.01 Neigh | 0.16568 | 0.16568 | 0.16568 | 0.0 | 20.47 Comm | 0.035233 | 0.035233 | 0.035233 | 0.0 | 4.35 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.14 Other | | 0.1214 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 726 Dangerous builds = 628 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848761 -235.19207 -235.19207 200.06899 167.33503 116.72457 316.14737 -235.19207 0 848800 -235.19419 -235.19419 -4.698715 -1.0643757 -1.1322727 -11.899497 -235.19419 0 848900 -235.19425 -235.19425 5.5198797 2.7221216 2.9526513 10.884866 -235.19425 0 849000 -235.19428 -235.19428 -7.261082 -9.1298132 -8.9126649 -3.740768 -235.19428 0 849100 -235.19431 -235.19431 -3.0659907 -0.89415743 -1.074062 -7.2297527 -235.19431 0 849200 -235.19434 -235.19434 -2.0038586 -4.34639 -4.115846 2.4506601 -235.19434 0 849300 -235.19435 -235.19435 2.4344103 3.652268 3.5272514 0.12371145 -235.19435 0 849400 -235.19436 -235.19436 -3.5902634 -3.0258873 -3.0560976 -4.6888054 -235.19436 0 849500 -235.19445 -235.19445 -0.17497815 1.9710134 1.7744251 -4.270373 -235.19445 0 849600 -235.19448 -235.19448 1.5421579 3.1188493 2.2848455 -0.77722108 -235.19448 0 849700 -235.19449 -235.19449 -0.54092713 -0.54335419 -0.68096168 -0.39846551 -235.19449 0 849800 -235.19449 -235.19449 -0.0011535451 -0.020686838 0.018061477 -0.00083527499 -235.19449 0 849900 -235.19449 -235.19449 0.0010040352 0.0010033854 0.00010752117 0.001901199 -235.19449 0 850000 -235.19449 -235.19449 0.0020110901 0.0024963108 0.0021661585 0.0013708011 -235.19449 0 850100 -235.19449 -235.19449 1.9803445e-05 6.1889628e-05 1.8463708e-05 -2.0943002e-05 -235.19449 0 850173 -235.19449 -235.19449 -2.7964998e-06 -3.800637e-06 -3.776539e-06 -8.1232336e-07 -235.19449 0 Loop time of 0.845853 on 1 procs for 1412 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.192072025 -235.19448847 -235.19448847 Force two-norm initial, final = 0.814568 1.95633e-08 Force max component initial, final = 0.678733 8.16083e-09 Final line search alpha, max atom move = 0.5 4.08042e-09 Iterations, force evaluations = 1412 2823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39651 | 0.39651 | 0.39651 | 0.0 | 46.88 Neigh | 0.30703 | 0.30703 | 0.30703 | 0.0 | 36.30 Comm | 0.051773 | 0.051773 | 0.051773 | 0.0 | 6.12 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.03 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.16 Other | | 0.08893 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 1282 Dangerous builds = 1139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850173 -235.1941 -235.1941 104.63883 78.681139 77.984811 157.25055 -235.1941 0 850200 -235.19443 -235.19443 -8.2532272 -10.427937 -10.260168 -4.0715769 -235.19443 0 850300 -235.19446 -235.19446 -2.6987454 -0.66918796 -0.86870522 -6.5583431 -235.19446 0 850400 -235.19448 -235.19448 2.9040501 1.6741642 1.7902294 5.2477568 -235.19448 0 850500 -235.19449 -235.19449 -2.4184098 -3.2294587 -3.1278707 -0.89790007 -235.19449 0 850600 -235.19452 -235.19452 -0.11808288 0.1773068 0.14675783 -0.67831326 -235.19452 0 850700 -235.19453 -235.19453 -0.066774979 0.046829414 -0.14935979 -0.097794558 -235.19453 0 850800 -235.19453 -235.19453 0.14463641 0.23895804 0.089932608 0.10501858 -235.19453 0 850900 -235.19453 -235.19453 0.084399219 0.093428762 0.053204613 0.10656428 -235.19453 0 851000 -235.19453 -235.19453 0.0093751987 0.0069458259 -0.011303337 0.032483107 -235.19453 0 851100 -235.19453 -235.19453 0.0063307187 0.0051389596 -0.0064438935 0.02029709 -235.19453 0 851153 -235.19453 -235.19453 -0.016351347 -0.0048815233 -0.016092705 -0.028079812 -235.19453 0 Loop time of 0.681428 on 1 procs for 980 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194096528 -235.194529293 -235.194529293 Force two-norm initial, final = 0.415178 7.32474e-05 Force max component initial, final = 0.337696 6.02999e-05 Final line search alpha, max atom move = 1 6.02999e-05 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30744 | 0.30744 | 0.30744 | 0.0 | 45.12 Neigh | 0.24623 | 0.24623 | 0.24623 | 0.0 | 36.13 Comm | 0.045346 | 0.045346 | 0.045346 | 0.0 | 6.65 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.14 Other | | 0.08132 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 674 Dangerous builds = 598 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851153 -235.19412 -235.19412 65.812994 48.216319 48.400081 100.82258 -235.19412 0 851200 -235.19429 -235.19429 2.1653638 2.8736343 1.4579429 2.1645143 -235.19429 0 851300 -235.19429 -235.19429 -0.12014875 -0.78950237 0.41536601 0.013690111 -235.19429 0 851400 -235.1943 -235.1943 -0.023451289 0.065144376 -0.13980663 0.0043083818 -235.1943 0 851500 -235.1943 -235.1943 0.05235908 0.068124002 0.015528415 0.073424822 -235.1943 0 851600 -235.1943 -235.1943 -0.012900052 -0.013324081 -0.0036360924 -0.021739983 -235.1943 0 851700 -235.1943 -235.1943 -0.0027082703 -4.2155912e-05 -0.0056170517 -0.0024656032 -235.1943 0 851800 -235.1943 -235.1943 -0.00034510627 0.00027043759 -0.00085433503 -0.00045142137 -235.1943 0 851900 -235.1943 -235.1943 -1.8941427e-05 -0.00018266926 -6.8464143e-05 0.00019430912 -235.1943 0 851924 -235.1943 -235.1943 1.9477181e-06 5.2841403e-06 -5.6505491e-06 6.2095631e-06 -235.1943 0 Loop time of 0.258399 on 1 procs for 771 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.194116575 -235.194296131 -235.194296131 Force two-norm initial, final = 0.263018 3.07118e-08 Force max component initial, final = 0.216547 1.33366e-08 Final line search alpha, max atom move = 0.5 6.66829e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19051 | 0.19051 | 0.19051 | 0.0 | 73.73 Neigh | 0.01217 | 0.01217 | 0.01217 | 0.0 | 4.71 Comm | 0.012836 | 0.012836 | 0.012836 | 0.0 | 4.97 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.06 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.27 Other | | 0.04202 | | | 16.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 64 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851924 -235.19412 -235.19412 32.182126 23.660728 23.705966 49.179684 -235.19412 0 852000 -235.19417 -235.19417 -0.016739828 0.37099852 -0.43037858 0.0091605713 -235.19417 0 852100 -235.19417 -235.19417 -0.071659816 -0.19307409 0.054501677 -0.076407037 -235.19417 0 852200 -235.19417 -235.19417 -0.0063266386 0.0062381447 -0.029972926 0.0047548654 -235.19417 0 852300 -235.19417 -235.19417 -0.0018906751 0.021100205 -0.011817597 -0.014954632 -235.19417 0 852399 -235.19417 -235.19417 0.0048576383 0.0036268639 0.0071975499 0.0037485013 -235.19417 0 Loop time of 0.192832 on 1 procs for 475 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194123096 -235.194166103 -235.194166103 Force two-norm initial, final = 0.128529 1.92209e-05 Force max component initial, final = 0.105637 1.54609e-05 Final line search alpha, max atom move = 1 1.54609e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15589 | 0.15589 | 0.15589 | 0.0 | 80.84 Neigh | 0.005729 | 0.005729 | 0.005729 | 0.0 | 2.97 Comm | 0.0071833 | 0.0071833 | 0.0071833 | 0.0 | 3.73 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.20 Other | | 0.02359 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852399 -235.19418 -235.19418 -3.2275152 -2.3784624 -2.3773857 -4.9266976 -235.19418 0 852400 -235.19418 -235.19418 -0.62556625 0.14480249 0.13362388 -2.1551251 -235.19418 0 852500 -235.19418 -235.19418 -0.020974535 -0.10919944 -0.016157719 0.062433554 -235.19418 0 852562 -235.19418 -235.19418 -0.0041644748 -0.0055619624 -0.0075790051 0.0006475432 -235.19418 0 Loop time of 0.0977361 on 1 procs for 163 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194178965 -235.194179396 -235.194179396 Force two-norm initial, final = 0.0128849 2.50369e-05 Force max component initial, final = 0.0105829 1.62802e-05 Final line search alpha, max atom move = 1 1.62802e-05 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086874 | 0.086874 | 0.086874 | 0.0 | 88.89 Neigh | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 1.08 Comm | 0.0022755 | 0.0022755 | 0.0022755 | 0.0 | 2.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.03 Modify | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.12 Other | | 0.00739 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5833 ave 5833 max 5833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5833 Ave neighs/atom = 50.2845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852562 -235.19427 -235.19427 -38.29037 -28.333006 -28.269364 -58.26874 -235.19427 0 852600 -235.19433 -235.19433 -0.22947975 0.15386515 -0.071764043 -0.77054035 -235.19433 0 852700 -235.19433 -235.19433 -0.016765788 0.017037066 -0.0030112825 -0.064323147 -235.19433 0 852800 -235.19433 -235.19433 -0.02317203 -0.01480524 -0.051776582 -0.0029342677 -235.19433 0 852900 -235.19433 -235.19433 -0.035535804 -0.041646482 -0.0048537594 -0.06010717 -235.19433 0 853000 -235.19433 -235.19433 -0.019786769 -0.025665685 -0.0065606882 -0.027133932 -235.19433 0 853100 -235.19433 -235.19433 -0.0087476686 0.0029988372 -0.022715135 -0.0065267084 -235.19433 0 853200 -235.19433 -235.19433 -0.0046976561 -0.0064038329 -0.0042823232 -0.0034068122 -235.19433 0 853300 -235.19433 -235.19433 -0.00011463653 -0.00052854039 -0.00036493714 0.00054956793 -235.19433 0 853400 -235.19433 -235.19433 3.1908605e-07 0.00011043477 3.9091447e-05 -0.00014856896 -235.19433 0 853500 -235.19433 -235.19433 9.8899613e-08 -6.156046e-07 -1.1084668e-06 2.0207703e-06 -235.19433 0 853507 -235.19433 -235.19433 6.258372e-07 -7.2379251e-07 5.8812384e-07 2.0131803e-06 -235.19433 0 Loop time of 0.628039 on 1 procs for 945 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194273409 -235.194334312 -235.194334312 Force two-norm initial, final = 0.152682 5.74929e-09 Force max component initial, final = 0.125165 4.32451e-09 Final line search alpha, max atom move = 1 4.32451e-09 Iterations, force evaluations = 945 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47495 | 0.47495 | 0.47495 | 0.0 | 75.62 Neigh | 0.026424 | 0.026424 | 0.026424 | 0.0 | 4.21 Comm | 0.015213 | 0.015213 | 0.015213 | 0.0 | 2.42 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.03 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.14 Other | | 0.1104 | | | 17.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 54 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853507 -235.19434 -235.19434 -70.536201 -52.366585 -52.133593 -107.10843 -235.19434 0 853600 -235.19455 -235.19455 -3.1797046 -5.5353858 -0.88601215 -3.1177159 -235.19455 0 853700 -235.19455 -235.19455 0.011809276 -0.014178068 0.006847374 0.042758523 -235.19455 0 853800 -235.19455 -235.19455 -0.087706409 -0.066691156 -0.082805878 -0.11362219 -235.19455 0 853900 -235.19455 -235.19455 -0.071230885 -0.012189734 -0.16400799 -0.037494929 -235.19455 0 854000 -235.19455 -235.19455 -0.02072512 -0.056160886 -0.014240506 0.0082260314 -235.19455 0 854100 -235.19455 -235.19455 -0.023604886 -0.025012697 -0.0085169767 -0.037284984 -235.19455 0 854200 -235.19455 -235.19455 -0.031027456 -0.0058518053 -0.056519725 -0.030710837 -235.19455 0 854300 -235.19455 -235.19455 0.00021173187 9.9174951e-05 0.00027844868 0.000257572 -235.19455 0 854400 -235.19455 -235.19455 6.8681621e-07 1.3150641e-06 8.5518326e-07 -1.0979874e-07 -235.19455 0 854490 -235.19455 -235.19455 -7.3856275e-08 1.29894e-07 -4.8418405e-08 -3.0304442e-07 -235.19455 0 Loop time of 0.523935 on 1 procs for 983 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194343746 -235.194548899 -235.194548899 Force two-norm initial, final = 0.28094 7.25102e-10 Force max component initial, final = 0.230065 6.50946e-10 Final line search alpha, max atom move = 1 6.50946e-10 Iterations, force evaluations = 983 1965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42093 | 0.42093 | 0.42093 | 0.0 | 80.34 Neigh | 0.023539 | 0.023539 | 0.023539 | 0.0 | 4.49 Comm | 0.015349 | 0.015349 | 0.015349 | 0.0 | 2.93 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.15 Other | | 0.06318 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 80 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854490 -235.19398 -235.19398 -107.90674 -82.922153 -80.862464 -159.93559 -235.19398 0 854500 -235.19414 -235.19414 -7.2125715 -37.589354 -34.738175 50.689814 -235.19414 0 854600 -235.19437 -235.19437 -3.1141477 -0.91729902 -1.1202575 -7.3048864 -235.19437 0 854700 -235.19438 -235.19438 3.2029628 1.809219 1.9255765 5.8740928 -235.19438 0 854800 -235.19439 -235.19439 -3.2561671 -4.221103 -4.1080513 -1.4393471 -235.19439 0 854900 -235.1944 -235.1944 -0.8486273 0.51991315 0.38663859 -3.4524336 -235.1944 0 855000 -235.19441 -235.19441 2.7664903 1.5958013 1.695301 5.0083685 -235.19441 0 855100 -235.19445 -235.19445 -6.831021 -12.174124 -4.8927491 -3.4261894 -235.19445 0 855200 -235.19445 -235.19445 0.027273086 0.02114578 0.042344567 0.01832891 -235.19445 0 855300 -235.19445 -235.19445 -0.0098041869 0.0058348974 -0.034829261 -0.00041819674 -235.19445 0 855367 -235.19445 -235.19445 0.0039525954 -0.0033360101 0.0063099586 0.0088838376 -235.19445 0 Loop time of 0.493347 on 1 procs for 877 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193980726 -235.1944482 -235.1944482 Force two-norm initial, final = 0.426085 3.82611e-05 Force max component initial, final = 0.343503 1.90808e-05 Final line search alpha, max atom move = 1 1.90808e-05 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21379 | 0.21379 | 0.21379 | 0.0 | 43.34 Neigh | 0.19767 | 0.19767 | 0.19767 | 0.0 | 40.07 Comm | 0.032523 | 0.032523 | 0.032523 | 0.0 | 6.59 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.16 Other | | 0.04845 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 934 Dangerous builds = 845 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855367 -235.19522 -235.19522 -188.61457 -159.43809 -113.9209 -292.48472 -235.19522 0 855400 -235.19744 -235.19744 15.138836 14.472994 14.589815 16.3537 -235.19744 0 855500 -235.19755 -235.19755 -10.627354 -13.683381 -12.819111 -5.379571 -235.19755 0 855600 -235.1976 -235.1976 -4.0535482 -0.90224958 -1.7429384 -9.5154567 -235.1976 0 855700 -235.19763 -235.19763 4.4840033 1.9990991 2.6493418 8.8035691 -235.19763 0 855800 -235.19766 -235.19766 -6.060274 -7.7836272 -7.2915032 -3.1056914 -235.19766 0 855900 -235.19768 -235.19768 -2.7875895 -0.5678258 -1.1595767 -6.6353661 -235.19768 0 856000 -235.1977 -235.1977 3.3282265 1.71536 2.1386889 6.1306307 -235.1977 0 856100 -235.19771 -235.19771 -4.3145042 -5.5090227 -5.1657959 -2.2686939 -235.19771 0 856200 -235.19772 -235.19772 -1.7004445 -0.019178875 -0.46995118 -4.6122035 -235.19772 0 856300 -235.19773 -235.19773 2.8988294 1.6143991 1.9517248 5.1303643 -235.19773 0 856400 -235.19774 -235.19774 -3.1066072 -4.1304286 -3.8379983 -1.3513947 -235.19774 0 856500 -235.19775 -235.19775 -1.1242236 0.39093777 -0.017895099 -3.7457135 -235.19775 0 856600 -235.19775 -235.19775 2.2989587 1.161413 1.4620865 4.2733766 -235.19775 0 856700 -235.19783 -235.19783 -22.310036 -30.579423 -28.205666 -8.1450193 -235.19783 0 856800 -235.19787 -235.19787 -0.79919493 0.96485065 -0.62962541 -2.73281 -235.19787 0 856900 -235.19787 -235.19787 0.56007992 -0.95111216 -0.37621659 3.0075685 -235.19787 0 857000 -235.19787 -235.19787 -0.0041567942 -0.018114013 -0.0039458383 0.0095894682 -235.19787 0 857100 -235.19787 -235.19787 0.037424732 0.087863775 0.029031323 -0.0046209028 -235.19787 0 857200 -235.19787 -235.19787 0.0017159934 0.0029237569 0.0023314028 -0.0001071795 -235.19787 0 857300 -235.19787 -235.19787 0.013623894 0.0086145394 0.020297796 0.011959346 -235.19787 0 857400 -235.19787 -235.19787 0.00039472772 0.00092440105 0.00045748355 -0.00019770144 -235.19787 0 857493 -235.19787 -235.19787 -0.001127762 -0.00095675772 -0.001035316 -0.0013912121 -235.19787 0 Loop time of 1.4355 on 1 procs for 2126 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195224265 -235.197873876 -235.197873876 Force two-norm initial, final = 0.761549 4.28701e-06 Force max component initial, final = 0.628091 2.98785e-06 Final line search alpha, max atom move = 1 2.98785e-06 Iterations, force evaluations = 2126 4251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5792 | 0.5792 | 0.5792 | 0.0 | 40.35 Neigh | 0.6161 | 0.6161 | 0.6161 | 0.0 | 42.92 Comm | 0.093554 | 0.093554 | 0.093554 | 0.0 | 6.52 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.02 Modify | 0.0018947 | 0.0018947 | 0.0018947 | 0.0 | 0.13 Other | | 0.1444 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 2290 Dangerous builds = 2055 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857493 -235.21168 -235.21168 -237.86335 -185.32825 -136.51112 -391.75068 -235.21168 0 857500 -235.21229 -235.21229 6.7479691 44.436175 43.272699 -67.464967 -235.21229 0 857600 -235.21646 -235.21646 -4.705991 -1.0119362 -1.9870396 -11.118997 -235.21646 0 857700 -235.21651 -235.21651 5.152663 2.1627808 2.9425148 10.352693 -235.21651 0 857800 -235.21655 -235.21655 -7.3804422 -9.5344398 -8.8771444 -3.7297425 -235.21655 0 857900 -235.21657 -235.21657 -3.2203405 -0.70171612 -1.371918 -7.5873874 -235.21657 0 858000 -235.2166 -235.2166 3.9770419 1.8473271 2.4003102 7.6834883 -235.2166 0 858100 -235.21662 -235.21662 -5.6163073 -7.1935642 -6.7111779 -2.9441798 -235.21662 0 858200 -235.21664 -235.21664 -2.7080555 -0.51396283 -1.0975992 -6.5126046 -235.21664 0 858300 -235.21666 -235.21666 3.3461214 1.717377 2.1366112 6.184376 -235.21666 0 858400 -235.21667 -235.21667 -4.5541545 -5.8110178 -5.4266914 -2.4247543 -235.21667 0 858500 -235.21668 -235.21668 -1.9537839 -0.1369424 -0.62139829 -5.1030109 -235.21668 0 858600 -235.21669 -235.21669 2.873368 1.424298 1.7973873 5.3984187 -235.21669 0 858700 -235.21671 -235.21671 -3.7383247 -4.8383172 -4.5044485 -1.8722083 -235.21671 0 858800 -235.21672 -235.21672 -1.4757808 0.10928661 -0.31453318 -4.2220959 -235.21672 0 858900 -235.21672 -235.21672 2.792836 1.5641697 1.8770032 4.9373352 -235.21672 0 859000 -235.21673 -235.21673 -2.9866203 -3.991554 -3.6904417 -1.2778653 -235.21673 0 859100 -235.21674 -235.21674 -1.1041394 0.39750282 -0.0059265034 -3.7039945 -235.21674 0 859200 -235.21675 -235.21675 2.4607248 1.2975742 1.5950345 4.4895656 -235.21675 0 859300 -235.21685 -235.21685 1.425749 3.2193287 2.7246727 -1.6667544 -235.21685 0 859400 -235.21691 -235.21691 1.056331 0.5100584 1.7685048 0.89042969 -235.21691 0 859500 -235.21691 -235.21691 -0.23398298 -0.25855648 -0.11915742 -0.32423504 -235.21691 0 859600 -235.21691 -235.21691 -0.0078165071 -0.0079909212 -0.017089525 0.0016309249 -235.21691 0 859700 -235.21691 -235.21691 -0.010605557 -0.0081785702 -0.01453082 -0.009107282 -235.21691 0 859800 -235.21691 -235.21691 -0.0058644223 -0.0053697652 -0.0096747296 -0.0025487719 -235.21691 0 859809 -235.21691 -235.21691 0.0058912427 0.012848331 0.00048602663 0.0043393705 -235.21691 0 Loop time of 2.19053 on 1 procs for 2316 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.211681203 -235.216908289 -235.216908289 Force two-norm initial, final = 0.98436 3.01396e-05 Force max component initial, final = 0.840977 2.75737e-05 Final line search alpha, max atom move = 1 2.75737e-05 Iterations, force evaluations = 2316 4632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87513 | 0.87513 | 0.87513 | 0.0 | 39.95 Neigh | 1.0087 | 1.0087 | 1.0087 | 0.0 | 46.05 Comm | 0.13927 | 0.13927 | 0.13927 | 0.0 | 6.36 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.02 Modify | 0.0020142 | 0.0020142 | 0.0020142 | 0.0 | 0.09 Other | | 0.165 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 3013 Dangerous builds = 2690 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859809 -235.24384 -235.24384 -192.04598 -120.44478 -128.24156 -327.45161 -235.24384 0 859900 -235.2455 -235.2455 -20.431541 -5.7587226 -8.7473943 -46.788505 -235.2455 0 860000 -235.24601 -235.24601 15.44738 8.894205 9.9908928 27.457043 -235.24601 0 860100 -235.24621 -235.24621 -14.739856 -18.764551 -17.886342 -7.5686762 -235.24621 0 860200 -235.24631 -235.24631 -5.7834632 -1.7672314 -2.4660345 -13.117124 -235.24631 0 860300 -235.24637 -235.24637 6.0787685 3.2969835 3.7275474 11.211775 -235.24637 0 860400 -235.24642 -235.24642 -7.543354 -9.6076339 -9.1698873 -3.8525408 -235.24642 0 860500 -235.24645 -235.24645 -3.4724274 -0.98703746 -1.4002754 -8.0299694 -235.24645 0 860600 -235.24666 -235.24666 1.5967998 -11.303488 14.42834 1.6655467 -235.24666 0 860700 -235.24668 -235.24668 2.9357544 -1.592959 7.2077354 3.1924867 -235.24668 0 860800 -235.24668 -235.24668 0.15472258 0.37305071 0.043611449 0.04750559 -235.24668 0 860900 -235.24668 -235.24668 0.018552839 -0.056211377 -0.039918043 0.15178794 -235.24668 0 861000 -235.24668 -235.24668 0.0024307001 0.0023872909 0.0022743773 0.002630432 -235.24668 0 861042 -235.24668 -235.24668 0.011785268 0.011185471 0.015836054 0.0083342782 -235.24668 0 Loop time of 0.652117 on 1 procs for 1233 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.243843248 -235.246682789 -235.246682789 Force two-norm initial, final = 0.804279 4.60028e-05 Force max component initial, final = 0.702629 3.3969e-05 Final line search alpha, max atom move = 1 3.3969e-05 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28095 | 0.28095 | 0.28095 | 0.0 | 43.08 Neigh | 0.26593 | 0.26593 | 0.26593 | 0.0 | 40.78 Comm | 0.042606 | 0.042606 | 0.042606 | 0.0 | 6.53 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.16 Other | | 0.06142 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1354 Dangerous builds = 1248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861042 -235.27435 -235.27435 -166.27723 -98.130512 -130.45795 -270.24324 -235.27435 0 861100 -235.27563 -235.27563 -2.2437757 -7.8852722 -7.4619974 8.6159424 -235.27563 0 861200 -235.27589 -235.27589 -1.278096 -0.72350614 -0.74032558 -2.3704563 -235.27589 0 861300 -235.27594 -235.27594 -0.0042443793 -0.030139607 0.39269011 -0.37528364 -235.27594 0 861400 -235.27595 -235.27595 0.32545949 0.51610726 0.27896472 0.18130649 -235.27595 0 861500 -235.27595 -235.27595 -0.0053700042 -0.010679778 -0.017489753 0.012059519 -235.27595 0 861600 -235.27595 -235.27595 0.021623871 0.022547059 0.014535565 0.027788988 -235.27595 0 861700 -235.27595 -235.27595 0.03322797 0.007568017 0.036227201 0.055888691 -235.27595 0 861800 -235.27595 -235.27595 0.0023999699 -0.00063725859 0.0079135709 -7.6402565e-05 -235.27595 0 861900 -235.27595 -235.27595 0.0081930242 0.014355924 0.0069950749 0.003228074 -235.27595 0 862000 -235.27595 -235.27595 0.0047725314 0.0012136516 0.0097066068 0.003397336 -235.27595 0 862100 -235.27595 -235.27595 0.014007435 0.011101539 0.012733322 0.018187445 -235.27595 0 862200 -235.27595 -235.27595 2.8646851e-05 0.00093165171 -7.3949339e-05 -0.00077176182 -235.27595 0 862300 -235.27595 -235.27595 1.3526854e-06 -2.6015951e-08 -4.5523785e-06 8.6364507e-06 -235.27595 0 862400 -235.27595 -235.27595 -1.171619e-06 -1.3852262e-06 -9.3330199e-07 -1.1963287e-06 -235.27595 0 862470 -235.27595 -235.27595 -8.1952139e-09 -1.5222654e-08 -6.9177308e-09 -2.4452569e-09 -235.27595 0 Loop time of 0.805271 on 1 procs for 1428 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.274347145 -235.275948412 -235.275948412 Force two-norm initial, final = 0.681449 5.67221e-11 Force max component initial, final = 0.579678 3.2636e-11 Final line search alpha, max atom move = 1 3.2636e-11 Iterations, force evaluations = 1428 2855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48277 | 0.48277 | 0.48277 | 0.0 | 59.95 Neigh | 0.21042 | 0.21042 | 0.21042 | 0.0 | 26.13 Comm | 0.026737 | 0.026737 | 0.026737 | 0.0 | 3.32 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.03 Modify | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 0.16 Other | | 0.08385 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 354 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862470 -235.29701 -235.29701 -158.99919 -95.264315 -136.57452 -245.15874 -235.29701 0 862500 -235.29798 -235.29798 -0.91390304 -6.3137943 -9.4140431 12.986128 -235.29798 0 862600 -235.29823 -235.29823 -0.44914405 -0.12669886 -0.12125319 -1.0994801 -235.29823 0 862700 -235.29825 -235.29825 3.5749301 3.0996154 4.6796861 2.9454887 -235.29825 0 862800 -235.29827 -235.29827 -0.72268089 0.094279907 -1.3164704 -0.94585223 -235.29827 0 862900 -235.29827 -235.29827 0.10547376 0.49698905 -0.17492818 -0.0056395863 -235.29827 0 863000 -235.29827 -235.29827 -0.0015044155 0.00028127641 -0.0017515865 -0.0030429366 -235.29827 0 863100 -235.29827 -235.29827 -0.0072030413 -0.0099761505 0.0010529774 -0.012685951 -235.29827 0 863200 -235.29827 -235.29827 0.0061436081 0.0048468991 0.0072297949 0.0063541304 -235.29827 0 863298 -235.29827 -235.29827 5.331015e-06 -1.2673881e-05 1.7932718e-05 1.0734208e-05 -235.29827 0 Loop time of 0.445237 on 1 procs for 828 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.297012602 -235.29826592 -235.29826592 Force two-norm initial, final = 0.638527 5.25532e-08 Force max component initial, final = 0.525724 3.8452e-08 Final line search alpha, max atom move = 1 3.8452e-08 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29244 | 0.29244 | 0.29244 | 0.0 | 65.68 Neigh | 0.094515 | 0.094515 | 0.094515 | 0.0 | 21.23 Comm | 0.016394 | 0.016394 | 0.016394 | 0.0 | 3.68 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.16 Other | | 0.04105 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 257 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863298 -235.31134 -235.31134 -156.42305 -98.052283 -132.40988 -238.80699 -235.31134 0 863300 -235.31145 -235.31145 51.13757 88.363038 64.665331 0.38433926 -235.31145 0 863400 -235.31265 -235.31265 -2.8883479 7.6839578 9.0844582 -25.43346 -235.31265 0 863500 -235.31271 -235.31271 -0.99928225 -2.2806409 -2.4536559 1.73645 -235.31271 0 863600 -235.31275 -235.31275 1.1158861 0.96880548 0.89210871 1.4867441 -235.31275 0 863700 -235.31276 -235.31276 -0.28266264 -0.77755606 -0.21008484 0.13965297 -235.31276 0 863800 -235.31276 -235.31276 -0.019620442 -0.18036721 0.011222726 0.11028316 -235.31276 0 863900 -235.31276 -235.31276 0.10908121 0.14377088 0.14107674 0.042396019 -235.31276 0 864000 -235.31276 -235.31276 0.0011626028 0.0013063529 0.0012702733 0.00091118224 -235.31276 0 864100 -235.31276 -235.31276 -2.7820296e-05 2.7802455e-05 -0.00012214851 1.0885169e-05 -235.31276 0 864196 -235.31276 -235.31276 -3.0639194e-08 -6.0740675e-08 -2.6099111e-08 -5.0777947e-09 -235.31276 0 Loop time of 0.338247 on 1 procs for 898 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.31134229 -235.312757336 -235.312757336 Force two-norm initial, final = 0.624965 4.17098e-10 Force max component initial, final = 0.51196 1.3015e-10 Final line search alpha, max atom move = 1 1.3015e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20276 | 0.20276 | 0.20276 | 0.0 | 59.95 Neigh | 0.071314 | 0.071314 | 0.071314 | 0.0 | 21.08 Comm | 0.019371 | 0.019371 | 0.019371 | 0.0 | 5.73 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.04 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.21 Other | | 0.04394 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 385 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864196 -235.32013 -235.32013 -148.73469 -92.17294 -115.83617 -238.19495 -235.32013 0 864200 -235.3203 -235.3203 -35.162456 -46.088939 -45.166463 -14.231965 -235.3203 0 864300 -235.3218 -235.3218 3.9925591 6.6462587 7.2358925 -1.9044739 -235.3218 0 864400 -235.32185 -235.32185 -7.8354236 -7.0076135 -6.8441812 -9.6544763 -235.32185 0 864500 -235.32189 -235.32189 -2.6565524 -5.4139433 -6.0143539 3.4586399 -235.32189 0 864600 -235.32192 -235.32192 2.1602054 3.5905483 3.9056197 -1.0155517 -235.32192 0 864700 -235.32194 -235.32194 -5.1984702 -4.5782798 -4.4562051 -6.5609257 -235.32194 0 864800 -235.32195 -235.32195 -1.950199 -3.8958021 -4.3245109 2.369716 -235.32195 0 864900 -235.32197 -235.32197 14.521524 15.004361 15.143049 13.417163 -235.32197 0 865000 -235.32213 -235.32213 -0.92713319 1.3662533 1.8697142 -6.017367 -235.32213 0 865100 -235.32216 -235.32216 1.3331738 -0.11829215 -0.50218563 4.6199993 -235.32216 0 865200 -235.32216 -235.32216 -1.6588763 -1.4065523 -2.3338862 -1.2361905 -235.32216 0 865300 -235.32216 -235.32216 0.037654831 -0.042701761 0.054200611 0.10146564 -235.32216 0 865400 -235.32216 -235.32216 -0.0045413961 0.00058671669 -0.011035543 -0.003175362 -235.32216 0 865500 -235.32216 -235.32216 0.00019536185 0.0001875153 0.00020309111 0.00019547915 -235.32216 0 865600 -235.32216 -235.32216 1.1306957e-05 1.104714e-05 1.0392254e-05 1.2481478e-05 -235.32216 0 865602 -235.32216 -235.32216 5.2195501e-08 3.530321e-05 -1.7447793e-05 -1.769883e-05 -235.32216 0 Loop time of 1.14925 on 1 procs for 1406 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.320134582 -235.322164891 -235.322164891 Force two-norm initial, final = 0.604809 9.2771e-08 Force max component initial, final = 0.510492 7.56178e-08 Final line search alpha, max atom move = 1 7.56178e-08 Iterations, force evaluations = 1406 2811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56543 | 0.56543 | 0.56543 | 0.0 | 49.20 Neigh | 0.40579 | 0.40579 | 0.40579 | 0.0 | 35.31 Comm | 0.075405 | 0.075405 | 0.075405 | 0.0 | 6.56 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.02 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.10 Other | | 0.1012 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1409 Dangerous builds = 1249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865602 -235.32785 -235.32785 -138.514 -74.138253 -100.97016 -240.43358 -235.32785 0 865700 -235.32935 -235.32935 14.087565 23.163941 26.595506 -7.4967526 -235.32935 0 865800 -235.33003 -235.33003 -27.012387 -24.122791 -23.14785 -33.76652 -235.33003 0 865900 -235.33042 -235.33042 -8.6851096 -16.486416 -20.107405 10.538492 -235.33042 0 866000 -235.33068 -235.33068 6.5132909 10.154345 11.877127 -2.4915999 -235.33068 0 866100 -235.33085 -235.33085 -14.391245 -12.991994 -12.422717 -17.759024 -235.33085 0 866200 -235.33097 -235.33097 -5.387821 -9.9038495 -12.230276 5.9706621 -235.33097 0 866300 -235.33106 -235.33106 4.274789 6.6062787 7.8152241 -1.5971359 -235.33106 0 866400 -235.33152 -235.33152 -18.286006 -23.065167 -25.978515 -5.8143352 -235.33152 0 866500 -235.3317 -235.3317 1.1257968 1.1355899 1.143453 1.0983474 -235.3317 0 866600 -235.33171 -235.33171 -0.27887657 0.36440731 -0.84504678 -0.35599024 -235.33171 0 866700 -235.33171 -235.33171 -0.014259499 0.029436268 -0.16713736 0.094922592 -235.33171 0 866800 -235.33171 -235.33171 0.044060103 0.062362934 0.008320239 0.061497137 -235.33171 0 866900 -235.33171 -235.33171 0.0020570644 0.0061778662 0.002302307 -0.0023089799 -235.33171 0 866970 -235.33171 -235.33171 0.0015554513 0.00018742423 0.0041660107 0.00031291883 -235.33171 0 Loop time of 0.802135 on 1 procs for 1368 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.32784952 -235.331710536 -235.331710536 Force two-norm initial, final = 0.586337 1.27046e-05 Force max component initial, final = 0.515104 8.92162e-06 Final line search alpha, max atom move = 1 8.92162e-06 Iterations, force evaluations = 1368 2736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36811 | 0.36811 | 0.36811 | 0.0 | 45.89 Neigh | 0.30476 | 0.30476 | 0.30476 | 0.0 | 37.99 Comm | 0.046188 | 0.046188 | 0.046188 | 0.0 | 5.76 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.14 Other | | 0.08171 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1383 Dangerous builds = 1227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866970 -235.34351 -235.34351 -118.29758 -67.281635 -78.624554 -208.98654 -235.34351 0 867000 -235.34579 -235.34579 -31.477313 -38.753108 -41.16396 -14.514872 -235.34579 0 867100 -235.34616 -235.34616 6.3336125 9.0886913 11.354694 -1.4425475 -235.34616 0 867200 -235.34628 -235.34628 -12.226192 -11.266649 -10.570052 -14.841874 -235.34628 0 867300 -235.34637 -235.34637 -5.1104418 -8.4718356 -11.440017 4.5805272 -235.34637 0 867400 -235.34645 -235.34645 3.1936133 4.4645804 5.6009535 -0.48469402 -235.34645 0 867500 -235.34649 -235.34649 -6.7748157 -6.2650678 -5.8619717 -8.1974076 -235.34649 0 867600 -235.34652 -235.34652 -2.8557655 -4.8150643 -6.6021601 2.8499278 -235.34652 0 867700 -235.34655 -235.34655 0.878451 1.5807941 2.2165294 -1.1619704 -235.34655 0 867800 -235.34667 -235.34667 2.6887676 1.987294 1.337975 4.7410337 -235.34667 0 867900 -235.34667 -235.34667 -2.5514824 -3.0516211 -3.5384096 -1.0644165 -235.34667 0 868000 -235.34668 -235.34668 -0.75196688 0.09547308 0.89563043 -3.2470041 -235.34668 0 868100 -235.34676 -235.34676 -3.3121976 -3.4589827 -3.5975061 -2.880104 -235.34676 0 868200 -235.34678 -235.34678 0.11206539 0.23120187 0.18964925 -0.084654956 -235.34678 0 868300 -235.34679 -235.34679 0.32582311 0.23207021 0.43508683 0.31031231 -235.34679 0 868400 -235.34679 -235.34679 -0.10613243 -0.21885138 -0.072508928 -0.027036974 -235.34679 0 868500 -235.34679 -235.34679 -0.081522803 -0.059183303 -0.18510758 -0.00027752701 -235.34679 0 868600 -235.34679 -235.34679 -0.029104312 -0.023380715 -0.044279952 -0.019652268 -235.34679 0 868700 -235.34679 -235.34679 -0.040730866 -0.052922758 -0.0010799368 -0.068189904 -235.34679 0 868800 -235.34679 -235.34679 -0.011821932 -0.014108822 -0.006482545 -0.01487443 -235.34679 0 868900 -235.34679 -235.34679 -0.040488373 -0.067057574 -0.040274983 -0.014132563 -235.34679 0 869000 -235.34679 -235.34679 -0.0043512517 0.00052941622 -0.0071704802 -0.0064126912 -235.34679 0 869100 -235.34679 -235.34679 0.019928877 0.0121408 0.020799047 0.026846785 -235.34679 0 869200 -235.34679 -235.34679 3.2254276e-05 0.00045658644 0.0006340637 -0.00099388731 -235.34679 0 869261 -235.34679 -235.34679 -1.3803167e-06 -1.2340923e-05 1.1556696e-05 -3.3567237e-06 -235.34679 0 Loop time of 1.85088 on 1 procs for 2291 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.343507166 -235.346786864 -235.346786864 Force two-norm initial, final = 0.508066 5.03784e-08 Force max component initial, final = 0.447494 2.64065e-08 Final line search alpha, max atom move = 1 2.64065e-08 Iterations, force evaluations = 2291 4582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94554 | 0.94554 | 0.94554 | 0.0 | 51.09 Neigh | 0.58563 | 0.58563 | 0.58563 | 0.0 | 31.64 Comm | 0.086081 | 0.086081 | 0.086081 | 0.0 | 4.65 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.02 Modify | 0.0019944 | 0.0019944 | 0.0019944 | 0.0 | 0.11 Other | | 0.2313 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1892 Dangerous builds = 1675 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869261 -235.35572 -235.35572 8.3981046 15.642474 13.19656 -3.6447198 -235.35572 0 869300 -235.35579 -235.35579 6.6042408 3.81055 1.3722223 14.62995 -235.35579 0 869400 -235.35583 -235.35583 -5.4796052 -6.3297701 -7.106833 -3.0022124 -235.35583 0 869500 -235.35584 -235.35584 -0.43648958 0.43325619 1.1907848 -2.9335097 -235.35584 0 869600 -235.35584 -235.35584 0.018945271 0.048226382 0.097297033 -0.088687602 -235.35584 0 869671 -235.35584 -235.35584 -0.0041289413 -0.0035318762 -0.0045344281 -0.0043205194 -235.35584 0 Loop time of 0.42965 on 1 procs for 410 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.355724594 -235.355843803 -235.355843803 Force two-norm initial, final = 0.0511629 1.67034e-05 Force max component initial, final = 0.0334809 9.70565e-06 Final line search alpha, max atom move = 1 9.70565e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19818 | 0.19818 | 0.19818 | 0.0 | 46.13 Neigh | 0.15747 | 0.15747 | 0.15747 | 0.0 | 36.65 Comm | 0.029389 | 0.029389 | 0.029389 | 0.0 | 6.84 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.08 Other | | 0.04419 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 426 Dangerous builds = 380 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869671 -235.35312 -235.35312 111.3199 75.747446 75.961749 182.25052 -235.35312 0 869700 -235.35398 -235.35398 16.522928 20.349745 23.246255 5.9727854 -235.35398 0 869800 -235.35405 -235.35405 -3.5353039 -6.0242996 -7.6846802 3.1030681 -235.35405 0 869900 -235.35408 -235.35408 2.4203986 3.5276681 4.2677659 -0.53423802 -235.35408 0 870000 -235.35409 -235.35409 -4.7228738 -4.2974457 -3.9915508 -5.879625 -235.35409 0 870100 -235.35422 -235.35422 -4.0613565 -6.4396149 -7.9655337 2.2210792 -235.35422 0 870200 -235.35423 -235.35423 1.1500891 1.585689 2.1461945 -0.28161607 -235.35423 0 870300 -235.35423 -235.35423 -0.053247573 -0.10540643 -0.023302018 -0.031034267 -235.35423 0 870400 -235.35423 -235.35423 -0.0090829684 -0.0077591289 -0.020132481 0.0006427049 -235.35423 0 870500 -235.35423 -235.35423 -0.0086095903 -0.015099725 0.00436 -0.015089046 -235.35423 0 870559 -235.35423 -235.35423 -0.0062709457 -0.0049228725 -0.008838826 -0.0050511387 -235.35423 0 Loop time of 0.950862 on 1 procs for 888 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.353123321 -235.354234764 -235.354234764 Force two-norm initial, final = 0.456441 2.44305e-05 Force max component initial, final = 0.390085 1.89221e-05 Final line search alpha, max atom move = 1 1.89221e-05 Iterations, force evaluations = 888 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43265 | 0.43265 | 0.43265 | 0.0 | 45.50 Neigh | 0.29291 | 0.29291 | 0.29291 | 0.0 | 30.80 Comm | 0.071377 | 0.071377 | 0.071377 | 0.0 | 7.51 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.09 Other | | 0.1528 | | | 16.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 720 Dangerous builds = 630 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870559 -235.34528 -235.34528 178.71593 120.48729 111.34832 304.31219 -235.34528 0 870600 -235.34831 -235.34831 5.6344029 2.84986 0.12371987 13.929629 -235.34831 0 870700 -235.34837 -235.34837 -9.1715739 -11.001173 -11.81084 -4.7027084 -235.34837 0 870800 -235.34841 -235.34841 -3.3389886 -1.5353577 -0.62783551 -7.8537727 -235.34841 0 870900 -235.34844 -235.34844 3.8784975 2.1001437 1.226029 8.3093199 -235.34844 0 871000 -235.34869 -235.34869 0.85526381 -2.414453 3.870792 1.1094525 -235.34869 0 871100 -235.34873 -235.34873 -0.35624507 -0.33669716 -0.3249515 -0.40708653 -235.34873 0 871200 -235.34874 -235.34874 -0.31571872 -0.4724413 -0.38304479 -0.091670063 -235.34874 0 871300 -235.34875 -235.34875 1.6783554 2.0310299 0.51879056 2.4852457 -235.34875 0 871400 -235.34875 -235.34875 0.006018374 0.0086765494 0.0061545224 0.00322405 -235.34875 0 871444 -235.34875 -235.34875 -0.0023247016 0.0035365919 -0.0025458931 -0.0079648036 -235.34875 0 Loop time of 0.927621 on 1 procs for 885 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.345277179 -235.348747024 -235.348747024 Force two-norm initial, final = 0.748615 3.04119e-05 Force max component initial, final = 0.651512 1.70502e-05 Final line search alpha, max atom move = 1 1.70502e-05 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45211 | 0.45211 | 0.45211 | 0.0 | 48.74 Neigh | 0.36514 | 0.36514 | 0.36514 | 0.0 | 39.36 Comm | 0.046615 | 0.046615 | 0.046615 | 0.0 | 5.03 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.09 Other | | 0.06278 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 800 Dangerous builds = 692 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871444 -235.33874 -235.33874 172.65963 117.0957 114.54154 286.34165 -235.33874 0 871500 -235.34085 -235.34085 3.2077967 4.7786149 5.3438966 -0.49912146 -235.34085 0 871600 -235.34088 -235.34088 -5.9831422 -5.48244 -5.2410663 -7.2259204 -235.34088 0 871700 -235.3409 -235.3409 -2.2155716 -4.3010005 -5.0483409 2.7026267 -235.3409 0 871800 -235.34093 -235.34093 17.915076 14.290216 12.789395 26.665616 -235.34093 0 871900 -235.34109 -235.34109 0.38923581 3.1443659 -8.5772557 6.6005973 -235.34109 0 872000 -235.34111 -235.34111 -0.17586994 -0.01218505 0.12152809 -0.63695287 -235.34111 0 872100 -235.34111 -235.34111 -0.19529573 -0.011409509 -0.38245973 -0.19201796 -235.34111 0 872200 -235.34111 -235.34111 0.013710744 -0.094494691 0.054168111 0.081458813 -235.34111 0 872300 -235.34111 -235.34111 0.007605522 0.015271723 -0.0024580813 0.010002924 -235.34111 0 872400 -235.34111 -235.34111 0.024839318 0.058210783 0.022146509 -0.0058393383 -235.34111 0 872500 -235.34111 -235.34111 0.0081658693 0.0055913002 0.0088151269 0.010091181 -235.34111 0 872600 -235.34111 -235.34111 -0.0034414161 -0.003320599 -0.0032651569 -0.0037384923 -235.34111 0 872700 -235.34111 -235.34111 -8.2861321e-05 -0.00025285242 -0.00013983779 0.00014410624 -235.34111 0 872800 -235.34111 -235.34111 1.5515487e-05 6.6347981e-06 2.3317339e-06 3.7579929e-05 -235.34111 0 872858 -235.34111 -235.34111 1.5929296e-09 -9.2632892e-07 8.7300412e-07 5.810358e-08 -235.34111 0 Loop time of 0.689615 on 1 procs for 1414 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.338736556 -235.341114181 -235.341114181 Force two-norm initial, final = 0.713079 4.15173e-09 Force max component initial, final = 0.613299 1.98505e-09 Final line search alpha, max atom move = 0.5 9.92524e-10 Iterations, force evaluations = 1414 2827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41131 | 0.41131 | 0.41131 | 0.0 | 59.64 Neigh | 0.14792 | 0.14792 | 0.14792 | 0.0 | 21.45 Comm | 0.033766 | 0.033766 | 0.033766 | 0.0 | 4.90 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.03 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.17 Other | | 0.0952 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 755 Dangerous builds = 655 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872858 -235.32545 -235.32545 135.50918 76.252377 102.98978 227.28538 -235.32545 0 872900 -235.32651 -235.32651 7.4544199 3.8246744 3.0139875 15.524598 -235.32651 0 873000 -235.32657 -235.32657 -1.1353114 0.044422369 0.27969603 -3.7300526 -235.32657 0 873100 -235.32662 -235.32662 -11.288487 -15.282573 -15.638029 -2.9448571 -235.32662 0 873200 -235.32665 -235.32665 0.29315276 0.043222333 0.27177175 0.56446418 -235.32665 0 873300 -235.32665 -235.32665 1.2974947 1.8102491 1.4581943 0.62404072 -235.32665 0 873400 -235.32665 -235.32665 -0.23060812 -0.27079264 -0.4217688 0.00073708819 -235.32665 0 873500 -235.32665 -235.32665 -0.03747192 -0.045562248 0.0073276981 -0.074181209 -235.32665 0 873600 -235.32665 -235.32665 0.0037404632 0.0060011614 0.0011700816 0.0040501466 -235.32665 0 873700 -235.32665 -235.32665 0.0010946063 0.0027264565 -0.0068709133 0.0074282756 -235.32665 0 873800 -235.32665 -235.32665 0.0042009847 -0.00035842705 0.006066493 0.0068948882 -235.32665 0 873900 -235.32665 -235.32665 0.00012382763 -0.0018135953 0.0029315131 -0.00074643487 -235.32665 0 873978 -235.32665 -235.32665 0.010919652 0.0094339137 0.013177787 0.010147255 -235.32665 0 Loop time of 0.436216 on 1 procs for 1120 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 = -235.325454253 -235.326654069 -235.326654069 Force two-norm initial, final = 0.563301 4.11819e-05 Force max component initial, final = 0.486986 2.82379e-05 Final line search alpha, max atom move = 1 2.82379e-05 Iterations, force evaluations = 1120 2239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25505 | 0.25505 | 0.25505 | 0.0 | 58.47 Neigh | 0.092875 | 0.092875 | 0.092875 | 0.0 | 21.29 Comm | 0.023718 | 0.023718 | 0.023718 | 0.0 | 5.44 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.04 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.20 Other | | 0.06351 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 442 Dangerous builds = 373 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873978 -235.30218 -235.30218 107.42443 38.713804 87.804981 195.75451 -235.30218 0 874000 -235.30296 -235.30296 2.2250827 -0.39918967 2.295199 4.7792387 -235.30296 0 874100 -235.30297 -235.30297 -4.0214868 -4.955447 -4.918555 -2.1904585 -235.30297 0 874200 -235.30298 -235.30298 -1.4582441 -0.090749709 -0.074897045 -4.2090855 -235.30298 0 874300 -235.30299 -235.30299 2.4883431 1.4902632 1.4703235 4.5044426 -235.30299 0 874400 -235.30305 -235.30305 0.93032999 1.3848987 1.3751857 0.030905601 -235.30305 0 874500 -235.30307 -235.30307 -0.60048042 -0.45914631 -0.64149912 -0.70079583 -235.30307 0 874600 -235.30307 -235.30307 -0.16559062 -0.080264532 -0.074274895 -0.34223242 -235.30307 0 874700 -235.30307 -235.30307 0.017722826 0.013221933 0.014397549 0.025548995 -235.30307 0 874800 -235.30307 -235.30307 0.010067846 -0.01186521 0.014076068 0.02799268 -235.30307 0 874900 -235.30307 -235.30307 0.0017364756 0.0010855848 0.00068968686 0.0034341553 -235.30307 0 874970 -235.30307 -235.30307 0.0011609634 0.00043296211 0.0030135094 3.6418811e-05 -235.30307 0 Loop time of 0.816676 on 1 procs for 992 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.302183416 -235.303069677 -235.303069677 Force two-norm initial, final = 0.471221 1.41469e-05 Force max component initial, final = 0.419536 6.45857e-06 Final line search alpha, max atom move = 1 6.45857e-06 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46618 | 0.46618 | 0.46618 | 0.0 | 57.08 Neigh | 0.18735 | 0.18735 | 0.18735 | 0.0 | 22.94 Comm | 0.060673 | 0.060673 | 0.060673 | 0.0 | 7.43 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.12 Other | | 0.1013 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 682 Dangerous builds = 594 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874970 -235.27161 -235.27161 94.803574 18.144881 68.294456 197.97138 -235.27161 0 875000 -235.27248 -235.27248 -8.6180455 -7.8493539 -7.563118 -10.441664 -235.27248 0 875100 -235.27252 -235.27252 -2.8315599 -6.0799773 -5.5191001 3.1043977 -235.27252 0 875200 -235.27254 -235.27254 2.3136473 3.9735167 3.6872158 -0.71979068 -235.27254 0 875300 -235.27256 -235.27256 -4.1676883 -3.532526 -3.6060036 -5.3645355 -235.27256 0 875400 -235.27264 -235.27264 1.2904654 1.5859954 1.5300831 0.75531779 -235.27264 0 875500 -235.27265 -235.27265 1.408059 0.40971668 2.8116646 1.0027957 -235.27265 0 875600 -235.27266 -235.27266 0.96890548 0.62949395 1.0101775 1.267045 -235.27266 0 875700 -235.27266 -235.27266 -0.019983188 -0.093517033 0.016861229 0.016706239 -235.27266 0 875800 -235.27266 -235.27266 0.01613454 0.020823624 0.012574773 0.015005225 -235.27266 0 875900 -235.27266 -235.27266 -0.010355701 -0.0098516091 -0.011435576 -0.0097799189 -235.27266 0 876000 -235.27266 -235.27266 0.0033054436 0.0055562284 0.0075601818 -0.0032000794 -235.27266 0 876100 -235.27266 -235.27266 -0.00050269802 -0.00056924096 -0.00039025999 -0.00054859309 -235.27266 0 876147 -235.27266 -235.27266 1.2539502e-06 -4.8076367e-06 1.748226e-06 6.8212612e-06 -235.27266 0 Loop time of 0.979514 on 1 procs for 1177 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.271608277 -235.272655668 -235.272655668 Force two-norm initial, final = 0.455979 2.57877e-08 Force max component initial, final = 0.424373 1.46195e-08 Final line search alpha, max atom move = 1 1.46195e-08 Iterations, force evaluations = 1177 2353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56161 | 0.56161 | 0.56161 | 0.0 | 57.34 Neigh | 0.25285 | 0.25285 | 0.25285 | 0.0 | 25.81 Comm | 0.047103 | 0.047103 | 0.047103 | 0.0 | 4.81 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 0.11 Other | | 0.1167 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 708 Dangerous builds = 610 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876147 -235.24119 -235.24119 128.05921 63.499871 66.229133 254.44864 -235.24119 0 876200 -235.24286 -235.24286 8.8074966 14.71659 13.306157 -1.6002571 -235.24286 0 876300 -235.24303 -235.24303 -12.308013 -10.883389 -11.18529 -14.855361 -235.24303 0 876400 -235.2431 -235.2431 -4.3478918 -9.2301128 -8.1392562 4.3256937 -235.2431 0 876500 -235.24314 -235.24314 14.485687 15.439409 15.192184 12.825468 -235.24314 0 876600 -235.24332 -235.24332 -8.3866857 -6.0572775 -6.583288 -12.519492 -235.24332 0 876700 -235.24335 -235.24335 -0.42863168 -0.52416534 -0.54511286 -0.21661683 -235.24335 0 876800 -235.24335 -235.24335 0.1415266 0.073616195 0.16873917 0.18222444 -235.24335 0 876900 -235.24335 -235.24335 0.045903709 0.02455338 0.091380991 0.021776757 -235.24335 0 877000 -235.24335 -235.24335 0.0047554395 0.0077715743 0.00098893198 0.0055058122 -235.24335 0 877100 -235.24335 -235.24335 0.00016608276 0.00054239658 -0.00012158725 7.7438945e-05 -235.24335 0 877137 -235.24335 -235.24335 -0.00010195353 0.0001993748 -0.00032856984 -0.00017666555 -235.24335 0 Loop time of 0.723614 on 1 procs for 990 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.241191524 -235.243349646 -235.243349646 Force two-norm initial, final = 0.588571 9.33662e-07 Force max component initial, final = 0.545532 7.0473e-07 Final line search alpha, max atom move = 1 7.0473e-07 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3785 | 0.3785 | 0.3785 | 0.0 | 52.31 Neigh | 0.19223 | 0.19223 | 0.19223 | 0.0 | 26.57 Comm | 0.041434 | 0.041434 | 0.041434 | 0.0 | 5.73 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.13 Other | | 0.1103 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 726 Dangerous builds = 632 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877137 -235.2226 -235.2226 158.27115 125.85107 54.017247 294.94513 -235.2226 0 877200 -235.22569 -235.22569 11.298014 6.1401829 6.4216771 21.332181 -235.22569 0 877300 -235.22582 -235.22582 -11.774924 -14.626597 -14.497289 -6.2008861 -235.22582 0 877400 -235.22588 -235.22588 -4.6718771 -1.4719614 -1.6381067 -10.905563 -235.22588 0 877500 -235.22592 -235.22592 4.7200315 2.42696 2.5541961 9.1789383 -235.22592 0 877600 -235.22595 -235.22595 -6.5742741 -8.1724403 -8.1045315 -3.4458505 -235.22595 0 877700 -235.22598 -235.22598 -3.1238622 -0.96976661 -1.082928 -7.318892 -235.22598 0 877800 -235.226 -235.226 3.3425734 1.8179131 1.8974614 6.3123457 -235.226 0 877900 -235.22601 -235.22601 -4.6211107 -5.6926961 -5.6502006 -2.5204354 -235.22601 0 878000 -235.22602 -235.22602 -1.8766252 -0.27952782 -0.35911827 -4.9912296 -235.22602 0 878100 -235.22604 -235.22604 2.7232835 1.4856216 1.5473355 5.1368934 -235.22604 0 878200 -235.22605 -235.22605 -3.3758482 -4.2635923 -4.2287633 -1.6351891 -235.22605 0 878300 -235.22605 -235.22605 -1.237272 0.12553102 0.060598492 -3.8979456 -235.22605 0 878400 -235.22606 -235.22606 2.4592463 1.4302846 1.4804198 4.4670344 -235.22606 0 878500 -235.22607 -235.22607 -2.3595285 -3.0858516 -3.0573492 -0.93538462 -235.22607 0 878600 -235.22608 -235.22608 -0.81736471 0.57692344 0.51306192 -3.5420795 -235.22608 0 878700 -235.22617 -235.22617 -1.5874065 -2.5834885 -2.5613192 0.38258822 -235.22617 0 878800 -235.22618 -235.22618 0.36769971 -1.5462279 2.4832518 0.16607524 -235.22618 0 878900 -235.22618 -235.22618 0.021370822 0.023307536 0.01414497 0.02665996 -235.22618 0 879000 -235.22619 -235.22619 0.018320747 0.0040680784 0.052738753 -0.0018445915 -235.22619 0 879100 -235.22619 -235.22619 0.001127956 0.00087760161 0.0011410562 0.0013652103 -235.22619 0 879200 -235.22619 -235.22619 3.3495776e-05 7.2139625e-05 1.627581e-05 1.2071893e-05 -235.22619 0 879248 -235.22619 -235.22619 3.4167482e-07 3.0612747e-07 2.300127e-07 4.888843e-07 -235.22619 0 Loop time of 2.00513 on 1 procs for 2111 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.222597057 -235.226185285 -235.226185285 Force two-norm initial, final = 0.708552 1.00911e-08 Force max component initial, final = 0.632518 2.97637e-09 Final line search alpha, max atom move = 0.5 1.48819e-09 Iterations, force evaluations = 2111 4222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78783 | 0.78783 | 0.78783 | 0.0 | 39.29 Neigh | 0.82942 | 0.82942 | 0.82942 | 0.0 | 41.37 Comm | 0.16329 | 0.16329 | 0.16329 | 0.0 | 8.14 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.02 Modify | 0.002054 | 0.002054 | 0.002054 | 0.0 | 0.10 Other | | 0.2222 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 2614 Dangerous builds = 2335 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879248 -235.22177 -235.22177 101.46366 90.238711 29.739739 184.41252 -235.22177 0 879300 -235.22282 -235.22282 -9.2842264 -8.4835765 -8.2865982 -11.082505 -235.22282 0 879400 -235.22286 -235.22286 -3.0217355 -5.8937675 -6.4858885 3.3144494 -235.22286 0 879500 -235.22288 -235.22288 2.326679 3.6955951 3.9870333 -0.70259141 -235.22288 0 879600 -235.2229 -235.2229 -4.0512929 -3.5357923 -3.4038151 -5.2142713 -235.2229 0 879700 -235.22291 -235.22291 -1.5270314 -3.0595616 -3.4162462 1.8947135 -235.22291 0 879800 -235.22292 -235.22292 2.7534486 3.3840982 3.5294482 1.3467995 -235.22292 0 879900 -235.22293 -235.22293 -2.5835146 -1.9173733 -1.7509021 -4.0822684 -235.22293 0 880000 -235.22297 -235.22297 -8.123178 -17.202194 -13.72094 6.5536004 -235.22297 0 880100 -235.22298 -235.22298 0.1027042 0.13453898 0.033229471 0.14034416 -235.22298 0 880200 -235.22298 -235.22298 -0.0036973176 -0.0085671234 -0.0044245312 0.0018997018 -235.22298 0 880300 -235.22298 -235.22298 0.028607413 0.040245357 0.01442421 0.031152671 -235.22298 0 880396 -235.22298 -235.22298 -0.0017943084 -0.0080175888 -0.0085596253 0.011194289 -235.22298 0 Loop time of 1.15376 on 1 procs for 1148 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.221767668 -235.22298098 -235.22298098 Force two-norm initial, final = 0.451726 3.50691e-05 Force max component initial, final = 0.39561 2.40125e-05 Final line search alpha, max atom move = 1 2.40125e-05 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51021 | 0.51021 | 0.51021 | 0.0 | 44.22 Neigh | 0.46441 | 0.46441 | 0.46441 | 0.0 | 40.25 Comm | 0.069036 | 0.069036 | 0.069036 | 0.0 | 5.98 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0045428 | 0.0045428 | 0.0045428 | 0.0 | 0.39 Other | | 0.1054 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1180 Dangerous builds = 1048 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880396 -235.2222 -235.2222 25.87657 13.800801 12.835048 50.993861 -235.2222 0 880400 -235.22222 -235.22222 -35.738388 -37.51302 -38.953198 -30.748944 -235.22222 0 880500 -235.22227 -235.22227 -0.87824964 0.25167633 -2.1736687 -0.71275654 -235.22227 0 880600 -235.22228 -235.22228 -0.046822191 -0.16481828 0.074381324 -0.050029614 -235.22228 0 880700 -235.22228 -235.22228 -0.0046076885 0.0042137793 -0.0083030422 -0.0097338026 -235.22228 0 880746 -235.22228 -235.22228 -0.01158803 -0.00039650592 -0.025558325 -0.008809258 -235.22228 0 Loop time of 0.26638 on 1 procs for 350 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.22220376 -235.222275406 -235.222275406 Force two-norm initial, final = 0.117974 6.94229e-05 Force max component initial, final = 0.109413 5.48418e-05 Final line search alpha, max atom move = 1 5.48418e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16378 | 0.16378 | 0.16378 | 0.0 | 61.48 Neigh | 0.031669 | 0.031669 | 0.031669 | 0.0 | 11.89 Comm | 0.019209 | 0.019209 | 0.019209 | 0.0 | 7.21 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.12 Other | | 0.05132 | | | 19.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 60 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880746 -235.22207 -235.22207 7.1161191 3.8208614 3.5212507 14.006245 -235.22207 0 880800 -235.22208 -235.22208 0.058617334 -0.088276438 0.23972081 0.024407632 -235.22208 0 880900 -235.22208 -235.22208 0.044863108 0.15161877 0.014151996 -0.031181438 -235.22208 0 881000 -235.22208 -235.22208 0.027984621 0.086577673 -0.037733388 0.035109578 -235.22208 0 881100 -235.22208 -235.22208 -0.009342095 -0.007750084 -0.009622099 -0.010654102 -235.22208 0 881102 -235.22208 -235.22208 2.8842385e-05 -4.0621276e-05 5.1837434e-05 7.5310996e-05 -235.22208 0 Loop time of 0.238139 on 1 procs for 356 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.222073537 -235.222078947 -235.222078947 Force two-norm initial, final = 0.032411 2.55875e-06 Force max component initial, final = 0.0300533 8.18428e-07 Final line search alpha, max atom move = 0.5 4.09214e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1928 | 0.1928 | 0.1928 | 0.0 | 80.96 Neigh | 0.0030727 | 0.0030727 | 0.0030727 | 0.0 | 1.29 Comm | 0.021705 | 0.021705 | 0.021705 | 0.0 | 9.11 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.14 Other | | 0.02016 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881102 -235.22239 -235.22239 -11.475284 -6.1890123 -5.6441395 -22.5927 -235.22239 0 881200 -235.2224 -235.2224 -0.017987099 -0.029464648 -0.032351903 0.0078552552 -235.2224 0 881300 -235.2224 -235.2224 -0.041241745 0.0077039011 -0.086628467 -0.044800669 -235.2224 0 881400 -235.2224 -235.2224 -0.03377215 -0.051050473 -0.021295549 -0.028970427 -235.2224 0 881500 -235.2224 -235.2224 0.032590782 0.066449563 0.044160843 -0.012838061 -235.2224 0 881600 -235.2224 -235.2224 0.00012877474 0.0020015573 -0.001833401 0.00021816797 -235.2224 0 881700 -235.2224 -235.2224 -5.1109788e-06 -2.0834028e-05 -4.2503194e-06 9.7514106e-06 -235.2224 0 881781 -235.2224 -235.2224 -1.9802029e-08 -5.5296865e-08 -6.7101285e-08 6.2992062e-08 -235.2224 0 Loop time of 0.483866 on 1 procs for 679 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.22238553 -235.222399737 -235.222399737 Force two-norm initial, final = 0.0522782 3.11853e-10 Force max component initial, final = 0.0484778 1.43977e-10 Final line search alpha, max atom move = 1 1.43977e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28955 | 0.28955 | 0.28955 | 0.0 | 59.84 Neigh | 0.024424 | 0.024424 | 0.024424 | 0.0 | 5.05 Comm | 0.072459 | 0.072459 | 0.072459 | 0.0 | 14.97 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.14 Other | | 0.09665 | | | 19.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 34 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881781 -235.22313 -235.22313 -28.958349 -15.71811 -13.860577 -57.29636 -235.22313 0 881800 -235.22316 -235.22316 5.0420039 7.5007975 8.0483283 -0.42311404 -235.22316 0 881900 -235.22319 -235.22319 -4.8291977 -4.1903603 -4.0344093 -6.2628236 -235.22319 0 882000 -235.22321 -235.22321 -1.2793932 -2.6081526 -2.9049038 1.6748769 -235.22321 0 882100 -235.22322 -235.22322 -0.091080259 -0.44038747 0.083726026 0.083420669 -235.22322 0 882200 -235.22322 -235.22322 -0.17533955 -0.35055515 -0.037837128 -0.13762638 -235.22322 0 882300 -235.22322 -235.22322 0.12757511 0.33211717 0.10998931 -0.059381158 -235.22322 0 882400 -235.22322 -235.22322 -0.076271219 -0.085072817 -0.047057574 -0.096683265 -235.22322 0 882500 -235.22322 -235.22322 -0.00010588347 -0.0013252672 -0.00020680167 0.0012144185 -235.22322 0 882600 -235.22322 -235.22322 -0.00053099081 -0.00017752829 -0.00047138043 -0.00094406373 -235.22322 0 882659 -235.22322 -235.22322 -6.7511524e-05 -1.873783e-05 8.5658821e-05 -0.00026945556 -235.22322 0 Loop time of 0.597486 on 1 procs for 878 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.223128523 -235.223223864 -235.223223864 Force two-norm initial, final = 0.132364 6.13118e-07 Force max component initial, final = 0.12294 5.78203e-07 Final line search alpha, max atom move = 1 5.78203e-07 Iterations, force evaluations = 878 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33111 | 0.33111 | 0.33111 | 0.0 | 55.42 Neigh | 0.16054 | 0.16054 | 0.16054 | 0.0 | 26.87 Comm | 0.037673 | 0.037673 | 0.037673 | 0.0 | 6.31 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.12 Other | | 0.06733 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 487 Dangerous builds = 438 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882659 -235.22703 -235.22703 -101.97612 -93.283613 -25.60253 -187.04223 -235.22703 0 882700 -235.22865 -235.22865 -1.7461939 1.3698035 -4.937434 -1.6709512 -235.22865 0 882800 -235.22874 -235.22874 -4.7341982 -5.256305 -2.3435683 -6.6027212 -235.22874 0 882900 -235.22876 -235.22876 0.10708245 -1.3293075 1.1248315 0.52572341 -235.22876 0 883000 -235.22876 -235.22876 0.10597023 0.05530729 0.10788765 0.15471576 -235.22876 0 883100 -235.22876 -235.22876 0.18166421 0.21529156 0.17184968 0.1578514 -235.22876 0 883200 -235.22876 -235.22876 0.0062203749 0.014942594 0.0032855893 0.00043294148 -235.22876 0 883300 -235.22876 -235.22876 0.0069182125 0.010164877 0.0045661176 0.0060236431 -235.22876 0 883400 -235.22876 -235.22876 0.0027317088 -0.0046968551 0.0010119271 0.011880054 -235.22876 0 883500 -235.22876 -235.22876 5.4141545e-05 0.0012086841 0.001205187 -0.0022514464 -235.22876 0 883600 -235.22876 -235.22876 0.0015709067 0.0015105653 0.0045372748 -0.0013351199 -235.22876 0 883700 -235.22876 -235.22876 -0.0062105282 -0.0062526144 -0.0076774646 -0.0047015057 -235.22876 0 883736 -235.22876 -235.22876 -9.471274e-05 -0.00055575049 -0.00063098511 0.00090259738 -235.22876 0 Loop time of 0.363003 on 1 procs for 1077 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.227032725 -235.228757301 -235.228757301 Force two-norm initial, final = 0.458465 4.33442e-06 Force max component initial, final = 0.401315 1.93677e-06 Final line search alpha, max atom move = 0.5 9.68387e-07 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25595 | 0.25595 | 0.25595 | 0.0 | 70.51 Neigh | 0.028037 | 0.028037 | 0.028037 | 0.0 | 7.72 Comm | 0.01871 | 0.01871 | 0.01871 | 0.0 | 5.15 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.05 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.36 Other | | 0.05881 | | | 16.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 140 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883736 -235.24625 -235.24625 -148.28982 -122.81369 -43.160122 -278.89565 -235.24625 0 883800 -235.24942 -235.24942 -4.8263997 -1.5827416 -1.9656325 -10.930825 -235.24942 0 883900 -235.24946 -235.24946 4.7235013 2.3733606 2.8538902 8.9432531 -235.24946 0 884000 -235.24949 -235.24949 -6.2667364 -7.974608 -7.5792131 -3.2463881 -235.24949 0 884100 -235.2496 -235.2496 -5.1456677 -4.7193026 -4.7830059 -5.9346945 -235.2496 0 884200 -235.24969 -235.24969 5.5409146 5.4626048 6.4191964 4.7409425 -235.24969 0 884300 -235.24971 -235.24971 0.34257068 0.43310766 0.5916841 0.0029202648 -235.24971 0 884400 -235.24971 -235.24971 -0.11319467 -0.11505814 -0.32520721 0.10068135 -235.24971 0 884500 -235.24971 -235.24971 7.6354736e-06 -0.0030068655 0.0029254113 0.00010436058 -235.24971 0 884571 -235.24971 -235.24971 0.019254342 0.007953638 0.036619744 0.013189644 -235.24971 0 Loop time of 0.683704 on 1 procs for 835 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.246247651 -235.249712195 -235.249712195 Force two-norm initial, final = 0.670366 8.61705e-05 Force max component initial, final = 0.598253 7.84935e-05 Final line search alpha, max atom move = 1 7.84935e-05 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35573 | 0.35573 | 0.35573 | 0.0 | 52.03 Neigh | 0.22751 | 0.22751 | 0.22751 | 0.0 | 33.28 Comm | 0.039375 | 0.039375 | 0.039375 | 0.0 | 5.76 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.11 Other | | 0.06021 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 772 Dangerous builds = 677 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884571 -235.27841 -235.27841 -117.93688 -60.86258 -57.133945 -235.81411 -235.27841 0 884600 -235.27912 -235.27912 -40.299843 -34.898578 -35.26632 -50.734631 -235.27912 0 884700 -235.27988 -235.27988 -4.1109242 -12.197031 -11.150976 11.015235 -235.27988 0 884800 -235.28009 -235.28009 -5.6991535 -4.9312988 -4.9866355 -7.1795263 -235.28009 0 884900 -235.28011 -235.28011 -1.9274007 -4.2096457 -3.9022866 2.3297303 -235.28011 0 885000 -235.28012 -235.28012 2.3101235 3.5488058 3.3691235 0.012441321 -235.28012 0 885100 -235.28013 -235.28013 -3.3943194 -2.7812249 -2.8353431 -4.5663902 -235.28013 0 885200 -235.28014 -235.28014 -1.4368132 -3.1418342 -2.9129249 1.7443194 -235.28014 0 885300 -235.28015 -235.28015 2.334739 3.0941314 2.9768703 0.93321544 -235.28015 0 885400 -235.28023 -235.28023 0.98336203 1.0083758 0.99713502 0.94457531 -235.28023 0 885500 -235.28024 -235.28024 0.021981441 0.026122683 0.0032583422 0.036563297 -235.28024 0 885600 -235.28024 -235.28024 -0.013692286 -0.016761249 -0.016504171 -0.0078114361 -235.28024 0 885700 -235.28024 -235.28024 0.046845593 0.0096703144 0.048890097 0.081976368 -235.28024 0 885800 -235.28024 -235.28024 0.026658083 0.010012226 0.053341949 0.016620074 -235.28024 0 885900 -235.28024 -235.28024 0.0092197974 0.017139251 0.014235146 -0.0037150046 -235.28024 0 886000 -235.28024 -235.28024 0.077308827 0.11292127 0.06903887 0.049966344 -235.28024 0 886100 -235.28024 -235.28024 -0.00070235742 -0.0032115613 0.00078624012 0.0003182489 -235.28024 0 886200 -235.28024 -235.28024 0.022182517 0.031212773 0.015818844 0.019515934 -235.28024 0 886272 -235.28024 -235.28024 -5.2496691e-05 0.00036362151 -0.0010937696 0.000572658 -235.28024 0 Loop time of 0.92682 on 1 procs for 1701 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.27840796 -235.280244409 -235.280244409 Force two-norm initial, final = 0.543964 4.66545e-06 Force max component initial, final = 0.505673 2.34475e-06 Final line search alpha, max atom move = 1 2.34475e-06 Iterations, force evaluations = 1701 3401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4468 | 0.4468 | 0.4468 | 0.0 | 48.21 Neigh | 0.30471 | 0.30471 | 0.30471 | 0.0 | 32.88 Comm | 0.068809 | 0.068809 | 0.068809 | 0.0 | 7.42 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.03 Modify | 0.001477 | 0.001477 | 0.001477 | 0.0 | 0.16 Other | | 0.1047 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1396 Dangerous builds = 1272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886272 -235.30866 -235.30866 -92.675464 -26.289104 -66.427776 -185.30951 -235.30866 0 886300 -235.30898 -235.30898 19.147299 10.331402 9.7387528 37.371741 -235.30898 0 886400 -235.30942 -235.30942 -6.1479536 14.311591 15.219268 -47.97472 -235.30942 0 886500 -235.30946 -235.30946 -1.956714 -4.8459856 -4.9633729 3.9392167 -235.30946 0 886600 -235.30956 -235.30956 1.931367 3.8587198 3.9389369 -2.0035557 -235.30956 0 886700 -235.30957 -235.30957 0.19152616 0.22552264 0.22338083 0.12567502 -235.30957 0 886800 -235.30957 -235.30957 0.04244419 0.042348606 -0.054762782 0.13974675 -235.30957 0 886900 -235.30957 -235.30957 -0.0097690733 0.014019317 -0.030539365 -0.012787173 -235.30957 0 887000 -235.30957 -235.30957 0.0053899973 0.0072915127 0.0056593262 0.003219153 -235.30957 0 887100 -235.30957 -235.30957 -0.0031150145 -4.3422979e-05 -0.0026642125 -0.0066374079 -235.30957 0 887200 -235.30957 -235.30957 -0.00025790403 -0.00046493305 -0.00064967357 0.00034089453 -235.30957 0 887222 -235.30957 -235.30957 0.0019171169 0.0017353458 0.0024360369 0.0015799679 -235.30957 0 Loop time of 0.513269 on 1 procs for 950 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.308658633 -235.309574166 -235.309574166 Force two-norm initial, final = 0.430239 7.34943e-06 Force max component initial, final = 0.397281 5.22239e-06 Final line search alpha, max atom move = 1 5.22239e-06 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28186 | 0.28186 | 0.28186 | 0.0 | 54.91 Neigh | 0.12608 | 0.12608 | 0.12608 | 0.0 | 24.56 Comm | 0.035259 | 0.035259 | 0.035259 | 0.0 | 6.87 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.17 Other | | 0.06904 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 574 Dangerous builds = 521 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887222 -235.33012 -235.33012 -110.15247 -52.610936 -90.294319 -187.55215 -235.33012 0 887300 -235.33056 -235.33056 -11.456925 -8.8467218 -8.2611853 -17.262869 -235.33056 0 887400 -235.3308 -235.3308 -1.5964564 -4.6153393 -5.28527 5.1112401 -235.3308 0 887500 -235.33089 -235.33089 -10.530195 -14.385024 -15.164541 -2.0410193 -235.33089 0 887600 -235.33094 -235.33094 -0.7980629 -0.8556442 -0.86060146 -0.67794303 -235.33094 0 887700 -235.33095 -235.33095 0.16514591 0.33930517 0.21192613 -0.055793573 -235.33095 0 887800 -235.33095 -235.33095 0.049993005 -0.0037428088 0.085765257 0.067956567 -235.33095 0 887900 -235.33095 -235.33095 -0.11000411 -0.18305774 -0.072372908 -0.074581697 -235.33095 0 888000 -235.33095 -235.33095 0.014994528 -0.0024114838 0.0037854385 0.043609628 -235.33095 0 888100 -235.33095 -235.33095 0.0060874308 0.018120804 -0.0043080178 0.0044495063 -235.33095 0 888200 -235.33095 -235.33095 0.017690264 0.01304884 0.01249719 0.027524762 -235.33095 0 888246 -235.33095 -235.33095 0.01383425 0.013182553 0.017877428 0.010442768 -235.33095 0 Loop time of 0.823281 on 1 procs for 1024 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.330124042 -235.330951191 -235.330951191 Force two-norm initial, final = 0.463215 5.40695e-05 Force max component initial, final = 0.40202 3.83196e-05 Final line search alpha, max atom move = 1 3.83196e-05 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41037 | 0.41037 | 0.41037 | 0.0 | 49.85 Neigh | 0.27418 | 0.27418 | 0.27418 | 0.0 | 33.30 Comm | 0.061458 | 0.061458 | 0.061458 | 0.0 | 7.46 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.12 Other | | 0.07608 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 650 Dangerous builds = 600 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888246 -235.34227 -235.34227 -131.78047 -86.512581 -99.385443 -209.44338 -235.34227 0 888300 -235.34301 -235.34301 -7.0651613 -2.6425423 -1.1507933 -17.402148 -235.34301 0 888400 -235.34312 -235.34312 7.7741554 4.9937793 3.9339422 14.394745 -235.34312 0 888500 -235.34319 -235.34319 -8.9798927 -10.864412 -11.458654 -4.6166126 -235.34319 0 888600 -235.34323 -235.34323 -3.8402583 0.50115506 2.0627206 -14.084651 -235.34323 0 888700 -235.34326 -235.34326 4.0326385 2.6588652 2.1194097 7.3196406 -235.34326 0 888800 -235.34328 -235.34328 -5.0609818 -6.0473106 -6.3645336 -2.7711011 -235.34328 0 888900 -235.34329 -235.34329 -2.1191335 -0.74444011 -0.23274459 -5.3802157 -235.34329 0 889000 -235.34339 -235.34339 -3.5807346 -4.3378579 -4.7282321 -1.6761138 -235.34339 0 889100 -235.34341 -235.34341 -1.1300949 2.300117 -3.5510087 -2.1393929 -235.34341 0 889200 -235.34342 -235.34342 0.14224335 0.11702914 0.19656081 0.11314012 -235.34342 0 889300 -235.34342 -235.34342 -0.0026787111 0.0064079511 -0.0045053568 -0.0099387277 -235.34342 0 889400 -235.34342 -235.34342 0.058125646 0.033431732 0.066795745 0.074149462 -235.34342 0 889500 -235.34342 -235.34342 0.0090506161 0.011076466 0.0052735352 0.010801847 -235.34342 0 889600 -235.34342 -235.34342 0.013986764 0.0090657294 0.014889891 0.018004671 -235.34342 0 889700 -235.34342 -235.34342 -0.0075595678 -0.007584204 -0.0082792097 -0.0068152898 -235.34342 0 889800 -235.34342 -235.34342 -0.00028563801 -0.00039480931 -0.0001673394 -0.00029476534 -235.34342 0 889837 -235.34342 -235.34342 0.00010930401 1.8090705e-05 0.00024955165 6.0269679e-05 -235.34342 0 Loop time of 1.15161 on 1 procs for 1591 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.342271121 -235.343421713 -235.343421713 Force two-norm initial, final = 0.533337 5.58582e-07 Force max component initial, final = 0.448849 5.34727e-07 Final line search alpha, max atom move = 1 5.34727e-07 Iterations, force evaluations = 1591 3181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5187 | 0.5187 | 0.5187 | 0.0 | 45.04 Neigh | 0.45059 | 0.45059 | 0.45059 | 0.0 | 39.13 Comm | 0.058532 | 0.058532 | 0.058532 | 0.0 | 5.08 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.02 Modify | 0.0017262 | 0.0017262 | 0.0017262 | 0.0 | 0.15 Other | | 0.1218 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1315 Dangerous builds = 1169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889837 -235.34796 -235.34796 -155.6956 -118.48832 -103.23889 -245.3596 -235.34796 0 889900 -235.34952 -235.34952 -14.656495 -13.224509 -12.561678 -18.183296 -235.34952 0 890000 -235.34964 -235.34964 -4.9904235 -9.6492291 -11.557039 6.2349973 -235.34964 0 890100 -235.34973 -235.34973 3.9299574 6.3123194 7.2575532 -1.7800004 -235.34973 0 890200 -235.34983 -235.34983 1.0980119 -0.50981028 -1.2170047 5.0208506 -235.34983 0 890300 -235.35008 -235.35008 -1.7325337 -2.016106 -2.1347932 -1.0467019 -235.35008 0 890400 -235.35013 -235.35013 -1.639503 -2.2519556 -2.6099977 -0.056555765 -235.35013 0 890500 -235.35014 -235.35014 -0.063609607 -0.0934237 0.0068213813 -0.1042265 -235.35014 0 890600 -235.35014 -235.35014 -0.17524328 -0.054323903 -0.2490197 -0.22238624 -235.35014 0 890700 -235.35014 -235.35014 -0.00095861894 -0.00092087976 -0.0010125528 -0.00094242426 -235.35014 0 890800 -235.35014 -235.35014 -2.4380442e-05 4.0169434e-05 -6.9035638e-05 -4.4275124e-05 -235.35014 0 890900 -235.35014 -235.35014 0.00013099778 0.00011939233 0.00013634024 0.00013726077 -235.35014 0 890903 -235.35014 -235.35014 9.4831126e-10 5.240829e-07 -5.00677e-07 -2.0560958e-08 -235.35014 0 Loop time of 0.589594 on 1 procs for 1066 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.347959838 -235.350135948 -235.350135948 Force two-norm initial, final = 0.62848 1.04281e-08 Force max component initial, final = 0.525672 2.27278e-09 Final line search alpha, max atom move = 0.5 1.13639e-09 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2841 | 0.2841 | 0.2841 | 0.0 | 48.19 Neigh | 0.20289 | 0.20289 | 0.20289 | 0.0 | 34.41 Comm | 0.035806 | 0.035806 | 0.035806 | 0.0 | 6.07 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.03 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.17 Other | | 0.06557 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 806 Dangerous builds = 702 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890903 -235.35253 -235.35253 -152.94985 -114.10753 -94.916492 -249.82553 -235.35253 0 891000 -235.35474 -235.35474 -13.97937 -16.575474 -18.100496 -7.2621399 -235.35474 0 891100 -235.35483 -235.35483 -5.6727093 -2.9004883 -1.1947209 -12.922919 -235.35483 0 891200 -235.3549 -235.3549 5.8032468 3.4753225 1.9893385 11.945079 -235.3549 0 891300 -235.35495 -235.35495 -8.6451472 -10.247298 -11.233586 -4.4545569 -235.35495 0 891400 -235.35498 -235.35498 -3.6148389 -1.8472851 -0.71967258 -8.2775588 -235.35498 0 891500 -235.35501 -235.35501 4.0759941 2.5303712 1.5153264 8.1822846 -235.35501 0 891600 -235.35504 -235.35504 -6.0113857 -7.0718889 -7.7410684 -3.2211998 -235.35504 0 891700 -235.35506 -235.35506 -2.8763698 -1.4323805 -0.48967512 -6.7070536 -235.35506 0 891800 -235.35508 -235.35508 3.3058155 2.2659882 1.5694868 6.0819714 -235.35508 0 891900 -235.35509 -235.35509 -4.6109837 -5.3792558 -5.870501 -2.5831943 -235.35509 0 892000 -235.3551 -235.3551 -2.0044574 -0.84470664 -0.078499785 -5.0901657 -235.3551 0 892100 -235.35511 -235.35511 2.6946229 1.7885656 1.1772534 5.1180497 -235.35511 0 892200 -235.35513 -235.35513 -3.6507071 -4.3012868 -4.7218786 -1.9289559 -235.35513 0 892300 -235.35513 -235.35513 -1.4615205 -0.47322472 0.1848706 -4.0962074 -235.35513 0 892400 -235.35514 -235.35514 2.6751638 1.9501556 1.4557789 4.619557 -235.35514 0 892500 -235.35515 -235.35515 -2.8351038 -3.424263 -3.8092203 -1.271828 -235.35515 0 892600 -235.35516 -235.35516 -1.0723133 -0.1516531 0.46483247 -3.5301192 -235.35516 0 892700 -235.35523 -235.35523 -6.9603228 5.7281346 14.617851 -41.226954 -235.35523 0 892800 -235.3553 -235.3553 0.61345192 -0.36128464 1.4366576 0.76498275 -235.3553 0 892900 -235.3553 -235.3553 0.059861687 -0.075831352 0.18143858 0.073977837 -235.3553 0 893000 -235.3553 -235.3553 0.089940446 0.11899801 -0.054759184 0.20558251 -235.3553 0 893100 -235.3553 -235.3553 -0.026344959 -0.031717292 -0.015597625 -0.031719959 -235.3553 0 893199 -235.3553 -235.3553 2.9675517e-05 -2.5468065e-05 2.6814978e-05 8.7679638e-05 -235.3553 0 Loop time of 1.85935 on 1 procs for 2296 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.352532395 -235.355299988 -235.355299988 Force two-norm initial, final = 0.627791 2.46372e-07 Force max component initial, final = 0.535031 1.87799e-07 Final line search alpha, max atom move = 1 1.87799e-07 Iterations, force evaluations = 2296 4592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80067 | 0.80067 | 0.80067 | 0.0 | 43.06 Neigh | 0.70598 | 0.70598 | 0.70598 | 0.0 | 37.97 Comm | 0.13601 | 0.13601 | 0.13601 | 0.0 | 7.32 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.02 Modify | 0.0020978 | 0.0020978 | 0.0020978 | 0.0 | 0.11 Other | | 0.2142 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 3064 Dangerous builds = 2749 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893199 -235.35417 -235.35417 -84.684713 -61.689739 -57.950711 -134.41369 -235.35417 0 893200 -235.3542 -235.3542 -15.129906 5.8155533 8.9340802 -60.139353 -235.3542 0 893300 -235.3547 -235.3547 -1.5605928 -1.7226919 -0.12524872 -2.8338378 -235.3547 0 893400 -235.35472 -235.35472 0.093221723 0.63384562 0.18556543 -0.53974588 -235.35472 0 893500 -235.35472 -235.35472 -0.27944285 -0.016811438 -0.25477258 -0.56674455 -235.35472 0 893600 -235.35472 -235.35472 0.0070899749 -0.093766865 0.092922458 0.022114332 -235.35472 0 893700 -235.35472 -235.35472 0.0019347833 0.010058134 0.0070556029 -0.011309387 -235.35472 0 893800 -235.35472 -235.35472 0.0048691747 0.0039843243 0.0086416616 0.0019815382 -235.35472 0 893900 -235.35472 -235.35472 0.00016748106 0.00023104119 0.00012719055 0.00014421145 -235.35472 0 894000 -235.35472 -235.35472 -2.6516752e-05 -6.5255029e-06 -4.4278836e-05 -2.8745917e-05 -235.35472 0 894020 -235.35472 -235.35472 1.926541e-07 1.3729804e-06 -8.3859266e-07 4.357453e-08 -235.35472 0 Loop time of 0.301916 on 1 procs for 821 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 = -235.354173952 -235.354720929 -235.354720929 Force two-norm initial, final = 0.341999 3.45526e-09 Force max component initial, final = 0.287746 2.93831e-09 Final line search alpha, max atom move = 1 2.93831e-09 Iterations, force evaluations = 821 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19608 | 0.19608 | 0.19608 | 0.0 | 64.94 Neigh | 0.042492 | 0.042492 | 0.042492 | 0.0 | 14.07 Comm | 0.016356 | 0.016356 | 0.016356 | 0.0 | 5.42 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.08 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.30 Other | | 0.04585 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 192 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894020 -235.34282 -235.34282 14.933107 -6.1646902 3.7147768 47.249233 -235.34282 0 894100 -235.34314 -235.34314 3.4237988 4.6663998 5.9069467 -0.30195 -235.34314 0 894200 -235.34316 -235.34316 -4.5186657 -4.1372033 -3.7776704 -5.6411235 -235.34316 0 894300 -235.34317 -235.34317 -1.2998478 -2.318958 -3.2514888 1.6709034 -235.34317 0 894400 -235.34319 -235.34319 -15.570672 -16.860392 -18.021057 -11.830567 -235.34319 0 894500 -235.3432 -235.3432 -2.8756769 -2.1373542 -4.2341708 -2.2555056 -235.3432 0 894600 -235.3432 -235.3432 0.097083967 0.088253498 0.10745061 0.095547792 -235.3432 0 894700 -235.3432 -235.3432 -0.012702299 -0.0091365475 -0.01244254 -0.016527811 -235.3432 0 894800 -235.3432 -235.3432 0.002063672 0.0020787619 0.002118533 0.001993721 -235.3432 0 894900 -235.3432 -235.3432 -1.0048135e-05 -7.7951615e-06 -3.3552375e-06 -1.8994007e-05 -235.3432 0 894907 -235.3432 -235.3432 0.00014466056 0.00013591284 0.00010110554 0.00019696332 -235.3432 0 Loop time of 0.406988 on 1 procs for 887 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 = -235.342822656 -235.343202184 -235.343202184 Force two-norm initial, final = 0.11019 5.57665e-07 Force max component initial, final = 0.101129 4.21533e-07 Final line search alpha, max atom move = 1 4.21533e-07 Iterations, force evaluations = 887 1773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2063 | 0.2063 | 0.2063 | 0.0 | 50.69 Neigh | 0.13002 | 0.13002 | 0.13002 | 0.0 | 31.95 Comm | 0.024952 | 0.024952 | 0.024952 | 0.0 | 6.13 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.17 Other | | 0.04487 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 638 Dangerous builds = 564 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894907 -235.32436 -235.32436 157.60636 93.910992 109.64087 269.26722 -235.32436 0 895000 -235.3283 -235.3283 -5.6343455 -9.757041 -11.894843 4.7488478 -235.3283 0 895100 -235.32837 -235.32837 3.768472 5.4403717 6.3295464 -0.46450215 -235.32837 0 895200 -235.32841 -235.32841 -7.8750534 -7.2793911 -6.9875055 -9.3582635 -235.32841 0 895300 -235.32845 -235.32845 -3.9221546 -6.7512903 -8.1779342 3.1627608 -235.32845 0 895400 -235.32849 -235.32849 2.7324757 4.023511 4.6804153 -0.50649915 -235.32849 0 895500 -235.32851 -235.32851 -5.9787715 -5.4774029 -5.2415301 -7.2173816 -235.32851 0 895600 -235.32853 -235.32853 -2.4675917 -4.5306331 -5.552196 2.6800541 -235.32853 0 895700 -235.32882 -235.32882 -0.19865887 -0.71631467 -0.88701746 1.0073555 -235.32882 0 895800 -235.32887 -235.32887 -0.87189761 -1.9581145 0.17669189 -0.83427026 -235.32887 0 895900 -235.32887 -235.32887 -0.25913816 -0.49319474 0.1417381 -0.42595784 -235.32887 0 896000 -235.32887 -235.32887 0.0027345513 -0.0021667487 -0.0018838254 0.012254228 -235.32887 0 896100 -235.32887 -235.32887 0.026475519 0.030415003 0.027689729 0.021321823 -235.32887 0 896200 -235.32887 -235.32887 0.013484595 -0.0015592464 0.039041177 0.0029718553 -235.32887 0 896300 -235.32887 -235.32887 0.0040458805 0.0030436957 0.0080197686 0.0010741773 -235.32887 0 896400 -235.32887 -235.32887 -0.002185786 0.014337671 0.00014610269 -0.021041132 -235.32887 0 896500 -235.32887 -235.32887 0.0058658186 -0.00037204035 0.015059267 0.002910229 -235.32887 0 896521 -235.32887 -235.32887 0.0024495566 0.010142951 -0.0067953522 0.0040010709 -235.32887 0 Loop time of 0.84726 on 1 procs for 1614 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.324355797 -235.328867825 -235.328867825 Force two-norm initial, final = 0.66399 3.3389e-05 Force max component initial, final = 0.576362 2.17296e-05 Final line search alpha, max atom move = 1 2.17296e-05 Iterations, force evaluations = 1614 3228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41877 | 0.41877 | 0.41877 | 0.0 | 49.43 Neigh | 0.27511 | 0.27511 | 0.27511 | 0.0 | 32.47 Comm | 0.054616 | 0.054616 | 0.054616 | 0.0 | 6.45 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.03 Modify | 0.0014288 | 0.0014288 | 0.0014288 | 0.0 | 0.17 Other | | 0.09707 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1328 Dangerous builds = 1173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896521 -235.31539 -235.31539 199.22696 117.32767 139.48302 340.8702 -235.31539 0 896600 -235.3196 -235.3196 4.2678638 0.4854558 1.4297101 10.888426 -235.3196 0 896700 -235.31966 -235.31966 -9.217484 -11.202668 -11.640062 -4.8097215 -235.31966 0 896800 -235.3197 -235.3197 -3.8935627 -1.5572448 -1.0544518 -9.0689915 -235.3197 0 896900 -235.31976 -235.31976 -7.0760719 -6.0984637 -5.8941088 -9.2356432 -235.31976 0 897000 -235.31978 -235.31978 -2.6996939 -5.3190465 -5.8789603 3.098925 -235.31978 0 897100 -235.31981 -235.31981 2.4016047 3.8574087 4.1699881 -0.8225829 -235.31981 0 897200 -235.31983 -235.31983 -5.2348684 -4.6846309 -4.5723381 -6.4476362 -235.31983 0 897300 -235.31985 -235.31985 -2.0364498 -4.0658113 -4.4958704 2.4523322 -235.31985 0 897400 -235.31986 -235.31986 2.2853975 3.490393 3.747193 -0.38139358 -235.31986 0 897500 -235.31988 -235.31988 -4.3482275 -3.8250366 -3.7185926 -5.5010532 -235.31988 0 897600 -235.31989 -235.31989 -1.869003 -3.6294695 -4.0002433 2.0227037 -235.31989 0 897700 -235.3199 -235.3199 2.2795309 3.2530006 3.459557 0.12603502 -235.3199 0 897800 -235.31992 -235.31992 -3.6141035 -3.1162929 -3.0152053 -4.7108123 -235.31992 0 897900 -235.31993 -235.31993 -1.5863044 -3.1515532 -3.4795729 1.8722128 -235.31993 0 898000 -235.31993 -235.31993 2.3892184 3.196131 3.3670133 0.60451095 -235.31993 0 898100 -235.31994 -235.31994 -2.9926116 -2.4951736 -2.3941284 -4.0885328 -235.31994 0 898200 -235.31995 -235.31995 -1.3712463 -2.7655818 -3.0547022 1.7065452 -235.31995 0 898300 -235.31996 -235.31996 2.6421753 3.3139989 3.4555095 1.1570174 -235.31996 0 898400 -235.31997 -235.31997 -2.7306515 -2.1614442 -2.0467146 -3.9837958 -235.31997 0 898500 -235.31997 -235.31997 -1.3234406 -2.5574723 -2.8126054 1.3997559 -235.31997 0 898600 -235.31998 -235.31998 2.8885284 3.4070949 3.5168318 1.7416586 -235.31998 0 898700 -235.32011 -235.32011 -48.5901 -51.431268 -53.617149 -40.721882 -235.32011 0 898800 -235.32013 -235.32013 1.3756178 2.1413071 0.83200139 1.1535448 -235.32013 0 898900 -235.32013 -235.32013 0.077629524 0.086908567 0.10178147 0.044198536 -235.32013 0 899000 -235.32013 -235.32013 -0.022243576 -0.036230292 0.0041912979 -0.034691734 -235.32013 0 899100 -235.32013 -235.32013 -0.054112068 -0.026591076 -0.031790604 -0.10395452 -235.32013 0 899200 -235.32013 -235.32013 0.014367862 0.018961684 0.017910301 0.0062316002 -235.32013 0 899300 -235.32013 -235.32013 -2.1961644e-05 -0.0013314508 -0.0027370887 0.0040026545 -235.32013 0 899400 -235.32013 -235.32013 0.00099467413 0.00098808191 0.0011322173 0.00086372322 -235.32013 0 899500 -235.32013 -235.32013 4.4257873e-05 5.5676474e-05 7.7502151e-05 -4.0500481e-07 -235.32013 0 899600 -235.32013 -235.32013 4.8286373e-07 3.551594e-06 3.3607099e-06 -5.4637127e-06 -235.32013 0 899685 -235.32013 -235.32013 -3.2604918e-09 4.2001741e-08 -3.6726219e-08 -1.5056998e-08 -235.32013 0 Loop time of 2.02271 on 1 procs for 3164 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.315389822 -235.320132044 -235.320132044 Force two-norm initial, final = 0.837198 2.94843e-10 Force max component initial, final = 0.730005 9.00196e-11 Final line search alpha, max atom move = 0.5 4.50098e-11 Iterations, force evaluations = 3164 6325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88429 | 0.88429 | 0.88429 | 0.0 | 43.72 Neigh | 0.81396 | 0.81396 | 0.81396 | 0.0 | 40.24 Comm | 0.14131 | 0.14131 | 0.14131 | 0.0 | 6.99 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.03 Modify | 0.0026171 | 0.0026171 | 0.0026171 | 0.0 | 0.13 Other | | 0.18 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3576 Dangerous builds = 3189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899685 -235.3075 -235.3075 178.05573 113.08319 129.52019 291.56382 -235.3075 0 899700 -235.30931 -235.30931 9.3848158 5.6717455 6.365887 16.116815 -235.30931 0 899800 -235.30944 -235.30944 -12.968612 -15.902797 -16.229699 -6.77334 -235.30944 0 899900 -235.30953 -235.30953 -5.0595497 -1.8961239 -1.4866329 -11.795892 -235.30953 0 900000 -235.30958 -235.30958 5.2799356 2.7921273 2.4780532 10.569626 -235.30958 0 900100 -235.30962 -235.30962 -7.4645059 -9.1608209 -9.338917 -3.8937799 -235.30962 0 900200 -235.30965 -235.30965 -3.2946884 -1.2578167 -1.0042167 -7.6220319 -235.30965 0 900300 -235.30967 -235.30967 3.7785361 2.3061058 2.1244051 6.9050975 -235.30967 0 900400 -235.30969 -235.30969 -5.0730127 -6.163718 -6.2740785 -2.7812417 -235.30969 0 900500 -235.3097 -235.3097 -2.1348117 -0.57448083 -0.38610164 -5.4438526 -235.3097 0 900600 -235.30972 -235.30972 2.8435319 1.6238378 1.4765396 5.4302185 -235.30972 0 900700 -235.30973 -235.30973 -3.7506952 -4.6131456 -4.6998524 -1.9390876 -235.30973 0 900800 -235.30974 -235.30974 -1.4083778 -0.14478725 0.0044532936 -4.0847995 -235.30974 0 900900 -235.30975 -235.30975 2.6619444 1.6928666 1.5758699 4.7170967 -235.30975 0 901000 -235.30975 -235.30975 -2.6653952 -3.4089035 -3.4846248 -1.1026574 -235.30975 0 901100 -235.30976 -235.30976 -0.91809601 0.30399433 0.4454127 -3.5036951 -235.30976 0 901200 -235.30977 -235.30977 2.1940077 1.2889118 1.1811964 4.111915 -235.30977 0 901300 -235.30979 -235.30979 0.68948482 1.4951813 1.5817385 -1.0084653 -235.30979 0 901400 -235.30987 -235.30987 -0.54845479 -0.85753507 -0.50138322 -0.28644607 -235.30987 0 901500 -235.30988 -235.30988 0.67910634 1.5254687 -0.16413052 0.67598085 -235.30988 0 901600 -235.30988 -235.30988 -2.6268076 -3.2897062 -2.3069224 -2.2837942 -235.30988 0 901700 -235.30988 -235.30988 0.049641916 0.086724955 0.047692848 0.014507945 -235.30988 0 901729 -235.30988 -235.30988 -0.01565888 -0.035613294 -0.0093422112 -0.0020211358 -235.30988 0 Loop time of 1.30595 on 1 procs for 2044 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.30749753 -235.309880364 -235.309880364 Force two-norm initial, final = 0.730889 8.31502e-05 Force max component initial, final = 0.624703 7.63469e-05 Final line search alpha, max atom move = 1 7.63469e-05 Iterations, force evaluations = 2044 4088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48453 | 0.48453 | 0.48453 | 0.0 | 37.10 Neigh | 0.62924 | 0.62924 | 0.62924 | 0.0 | 48.18 Comm | 0.084032 | 0.084032 | 0.084032 | 0.0 | 6.43 Output | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.05 Modify | 0.0017128 | 0.0017128 | 0.0017128 | 0.0 | 0.13 Other | | 0.1057 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2785 Dangerous builds = 2486 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901729 -235.29211 -235.29211 167.31786 104.29754 133.2161 264.43994 -235.29211 0 901800 -235.29352 -235.29352 5.1564237 4.5676381 4.5259223 6.3757107 -235.29352 0 901900 -235.29363 -235.29363 0.16991021 -0.0021197804 -0.0068473477 0.51869776 -235.29363 0 902000 -235.29364 -235.29364 -0.5445426 -1.2194699 -0.14329209 -0.27086579 -235.29364 0 902100 -235.29365 -235.29365 -0.084029633 -0.12766685 -0.079824196 -0.044597857 -235.29365 0 902200 -235.29365 -235.29365 -0.12168899 -0.14284576 0.034945013 -0.25716621 -235.29365 0 902300 -235.29365 -235.29365 -0.10530072 -0.19117638 0.0041489385 -0.12887473 -235.29365 0 902400 -235.29365 -235.29365 -0.12400864 0.0073780914 -0.24301791 -0.13638611 -235.29365 0 902500 -235.29365 -235.29365 0.033409171 -0.007940306 0.051116738 0.057051082 -235.29365 0 902600 -235.29365 -235.29365 0.0092021761 0.0085471096 0.015218207 0.0038412112 -235.29365 0 902610 -235.29365 -235.29365 0.014609877 0.0013305707 0.029777209 0.01272185 -235.29365 0 Loop time of 0.352377 on 1 procs for 881 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 = -235.292108385 -235.293646569 -235.293646569 Force two-norm initial, final = 0.676792 7.62763e-05 Force max component initial, final = 0.566784 6.38308e-05 Final line search alpha, max atom move = 1 6.38308e-05 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21469 | 0.21469 | 0.21469 | 0.0 | 60.93 Neigh | 0.067652 | 0.067652 | 0.067652 | 0.0 | 19.20 Comm | 0.020354 | 0.020354 | 0.020354 | 0.0 | 5.78 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.04 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.23 Other | | 0.04873 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 313 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902610 -235.2681 -235.2681 156.87154 91.856235 126.22466 252.53374 -235.2681 0 902700 -235.26938 -235.26938 2.7887155 0.15362571 6.5850694 1.6274513 -235.26938 0 902800 -235.26941 -235.26941 0.50978599 0.80566361 0.92343326 -0.19973889 -235.26941 0 902900 -235.26942 -235.26942 -2.2549429 -2.5467996 -1.6822027 -2.5358264 -235.26942 0 903000 -235.26942 -235.26942 0.29379494 0.26102308 0.24935777 0.37100396 -235.26942 0 903100 -235.26942 -235.26942 0.057033417 0.031487864 0.036935264 0.10267712 -235.26942 0 903200 -235.26942 -235.26942 0.0092325675 0.013863638 0.0089641282 0.0048699361 -235.26942 0 903300 -235.26942 -235.26942 0.031956824 -0.0072444225 0.070469648 0.032645246 -235.26942 0 903400 -235.26942 -235.26942 -0.0069629386 0.00045473268 -0.014645887 -0.0066976613 -235.26942 0 903500 -235.26942 -235.26942 -0.0038180831 -0.019342388 0.0061996938 0.0016884448 -235.26942 0 903600 -235.26942 -235.26942 -0.0015693068 0.0039489904 -0.0021674742 -0.0064894366 -235.26942 0 903668 -235.26942 -235.26942 0.00029065135 5.9727788e-05 0.00042477472 0.00038745154 -235.26942 0 Loop time of 0.399634 on 1 procs for 1058 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.268102692 -235.269417177 -235.269417177 Force two-norm initial, final = 0.64005 3.11955e-06 Force max component initial, final = 0.541425 9.10784e-07 Final line search alpha, max atom move = 0.5 4.55392e-07 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26328 | 0.26328 | 0.26328 | 0.0 | 65.88 Neigh | 0.038664 | 0.038664 | 0.038664 | 0.0 | 9.67 Comm | 0.018186 | 0.018186 | 0.018186 | 0.0 | 4.55 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.04 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.22 Other | | 0.07849 | | | 19.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 182 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903668 -235.25857 -235.25857 73.850466 54.383658 35.399074 131.76866 -235.25857 0 903700 -235.25894 -235.25894 -3.6021255 -3.880831 -3.2875446 -3.6380008 -235.25894 0 903800 -235.25898 -235.25898 -1.04612 -1.1060929 2.4321293 -4.4643963 -235.25898 0 903900 -235.25899 -235.25899 0.052269695 0.039503332 0.22765321 -0.11034745 -235.25899 0 904000 -235.25899 -235.25899 0.1618478 0.31761095 0.27122141 -0.10328896 -235.25899 0 904100 -235.25899 -235.25899 -0.024263287 -0.057616006 -0.049850246 0.034676391 -235.25899 0 904200 -235.25899 -235.25899 -0.042140766 -0.027950984 -0.064799981 -0.033671334 -235.25899 0 904300 -235.25899 -235.25899 -0.040037895 -0.04202462 -0.033320102 -0.044768964 -235.25899 0 904400 -235.25899 -235.25899 0.11555508 0.13983437 0.095189583 0.1116413 -235.25899 0 904500 -235.25899 -235.25899 0.0012710969 0.00050711243 0.0031430044 0.00016317389 -235.25899 0 904600 -235.25899 -235.25899 -0.016752707 -0.013310949 -0.020153223 -0.016793948 -235.25899 0 904700 -235.25899 -235.25899 0.0012742443 0.0013832967 0.0012575469 0.0011818891 -235.25899 0 904800 -235.25899 -235.25899 -0.0001228473 0.00011708678 0.00019137522 -0.00067700391 -235.25899 0 904841 -235.25899 -235.25899 8.4071801e-05 -0.00013062159 -0.00016088593 0.00054372292 -235.25899 0 Loop time of 0.341471 on 1 procs for 1173 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 = -235.258568776 -235.25899049 -235.25899049 Force two-norm initial, final = 0.318016 1.37128e-06 Force max component initial, final = 0.282586 1.16596e-06 Final line search alpha, max atom move = 1 1.16596e-06 Iterations, force evaluations = 1173 2345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25044 | 0.25044 | 0.25044 | 0.0 | 73.34 Neigh | 0.016912 | 0.016912 | 0.016912 | 0.0 | 4.95 Comm | 0.017448 | 0.017448 | 0.017448 | 0.0 | 5.11 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.05 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.28 Other | | 0.05552 | | | 16.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904841 -235.22569 -235.22569 193.41942 101.55713 145.94961 332.75151 -235.22569 0 904900 -235.22786 -235.22786 6.6869097 2.3639327 3.3198336 14.376963 -235.22786 0 905000 -235.22792 -235.22792 -9.2615748 -11.836402 -11.192481 -4.7558412 -235.22792 0 905100 -235.22797 -235.22797 -3.5328502 -0.76204675 -1.3719476 -8.4645564 -235.22797 0 905200 -235.22808 -235.22808 -18.776581 -19.984332 -19.580065 -16.765346 -235.22808 0 905300 -235.22818 -235.22818 -0.66624859 -1.3778227 0.31832121 -0.93924431 -235.22818 0 905400 -235.22822 -235.22822 -0.9020251 -0.71640595 -0.75213314 -1.2375362 -235.22822 0 905500 -235.22822 -235.22822 -0.0037715979 -0.11905406 0.091618303 0.016120968 -235.22822 0 905600 -235.22822 -235.22822 -0.0027284519 -0.00018168136 -0.007806286 -0.00019738828 -235.22822 0 905700 -235.22822 -235.22822 0.00023488298 0.00053277738 0.00018016585 -8.2942942e-06 -235.22822 0 905800 -235.22822 -235.22822 1.2970389e-07 -5.5044754e-09 2.7584776e-07 1.1876837e-07 -235.22822 0 905824 -235.22822 -235.22822 9.0140612e-07 3.9967057e-07 3.5272211e-06 -1.2226733e-06 -235.22822 0 Loop time of 0.506591 on 1 procs for 983 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.225691274 -235.228222204 -235.228222204 Force two-norm initial, final = 0.81583 8.13591e-09 Force max component initial, final = 0.713691 7.56689e-09 Final line search alpha, max atom move = 1 7.56689e-09 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2754 | 0.2754 | 0.2754 | 0.0 | 54.36 Neigh | 0.14736 | 0.14736 | 0.14736 | 0.0 | 29.09 Comm | 0.02862 | 0.02862 | 0.02862 | 0.0 | 5.65 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.17 Other | | 0.05422 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5862 Ave neighs/atom = 50.5345 Neighbor list builds = 736 Dangerous builds = 631 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905824 -235.19864 -235.19864 248.14153 162.27975 165.54092 416.60391 -235.19864 0 905900 -235.20256 -235.20256 -20.094058 -25.842261 -24.155176 -10.284736 -235.20256 0 906000 -235.20273 -235.20273 -6.1627948 -1.0698986 -2.4544345 -14.964051 -235.20273 0 906100 -235.20283 -235.20283 6.5075144 2.1894761 3.3659346 13.967132 -235.20283 0 906200 -235.20289 -235.20289 -9.5777502 -12.32114 -11.531225 -4.8808852 -235.20289 0 906300 -235.20294 -235.20294 -3.6285252 -0.65940271 -1.4625113 -8.7636616 -235.20294 0 906400 -235.20298 -235.20298 4.2779337 1.4834629 2.2379162 9.112422 -235.20298 0 906500 -235.20301 -235.20301 -6.6939516 -8.6110077 -8.0626556 -3.4081914 -235.20301 0 906600 -235.20303 -235.20303 -2.7707585 -0.50191216 -1.1138734 -6.6964899 -235.20303 0 906700 -235.20305 -235.20305 3.51194 1.6382762 2.1400616 6.7574823 -235.20305 0 906800 -235.20307 -235.20307 -4.9639517 -6.2961727 -5.9151679 -2.6805147 -235.20307 0 906900 -235.20308 -235.20308 -2.1295389 -0.21514495 -0.73105848 -5.4424133 -235.20308 0 907000 -235.2031 -235.2031 2.9292007 1.3968608 1.8059595 5.5847817 -235.2031 0 907100 -235.20311 -235.20311 -3.9768865 -5.0792768 -4.7651166 -2.0862661 -235.20311 0 907200 -235.20312 -235.20312 -1.5341982 0.078938869 -0.35584711 -4.3256865 -235.20312 0 907300 -235.20313 -235.20313 2.7957815 1.5248038 1.8623067 5.000234 -235.20313 0 907400 -235.20314 -235.20314 -3.0575174 -4.0542232 -3.7723643 -1.3459647 -235.20314 0 907500 -235.20314 -235.20314 -1.1159312 0.39764739 -0.01088706 -3.7345541 -235.20314 0 907600 -235.20315 -235.20315 2.4486413 1.2787855 1.5894423 4.4776961 -235.20315 0 907700 -235.20316 -235.20316 -2.3042929 -3.1250619 -2.8938661 -0.89395063 -235.20316 0 907800 -235.20317 -235.20317 -0.77580465 0.80479698 0.37723901 -3.5094499 -235.20317 0 907900 -235.2032 -235.2032 -3.7287132 -3.884816 -3.8279791 -3.4733445 -235.2032 0 908000 -235.20329 -235.20329 -0.42232751 -0.67706102 -0.59530801 0.0053865088 -235.20329 0 908100 -235.2033 -235.2033 -0.22430873 -1.1162612 0.16049784 0.28283718 -235.2033 0 908200 -235.2033 -235.2033 0.015530844 -0.02364362 0.1460849 -0.075848744 -235.2033 0 908300 -235.2033 -235.2033 -0.0020711977 0.0047705279 -0.022883173 0.011899052 -235.2033 0 908400 -235.2033 -235.2033 -0.00067175461 -0.00034471596 -0.00014998371 -0.0015205642 -235.2033 0 908477 -235.2033 -235.2033 1.5318494e-05 3.9905623e-05 2.7112299e-05 -2.1062438e-05 -235.2033 0 Loop time of 1.73852 on 1 procs for 2653 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19864043 -235.203301816 -235.203301816 Force two-norm initial, final = 1.03235 1.9564e-07 Force max component initial, final = 0.893824 8.56539e-08 Final line search alpha, max atom move = 1 8.56539e-08 Iterations, force evaluations = 2653 5304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69304 | 0.69304 | 0.69304 | 0.0 | 39.86 Neigh | 0.75809 | 0.75809 | 0.75809 | 0.0 | 43.61 Comm | 0.11194 | 0.11194 | 0.11194 | 0.0 | 6.44 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.03 Modify | 0.0024939 | 0.0024939 | 0.0024939 | 0.0 | 0.14 Other | | 0.1725 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 3560 Dangerous builds = 3197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908477 -235.18858 -235.18858 280.90718 221.67962 169.29772 451.74422 -235.18858 0 908500 -235.19332 -235.19332 -11.381352 -3.8624864 -3.7011848 -26.580384 -235.19332 0 908600 -235.19357 -235.19357 10.695622 4.5314009 5.52743 22.028036 -235.19357 0 908700 -235.19372 -235.19372 -14.136228 -17.920364 -17.281082 -7.2072386 -235.19372 0 908800 -235.19382 -235.19382 -5.20769 -1.2426 -1.8512159 -12.529254 -235.19382 0 908900 -235.19388 -235.19388 5.9589139 2.5141925 3.0337594 12.32879 -235.19388 0 909000 -235.19394 -235.19394 -8.6499132 -10.957178 -10.584246 -4.4083152 -235.19394 0 909100 -235.19397 -235.19397 -3.4894966 -0.87181884 -1.260762 -8.3359091 -235.19397 0 909200 -235.19401 -235.19401 4.199346 1.8379005 2.1861304 8.5740072 -235.19401 0 909300 -235.19403 -235.19403 -6.2384007 -7.8849667 -7.6219102 -3.208325 -235.19403 0 909400 -235.19405 -235.19405 -2.7676885 -0.67099876 -0.9787677 -6.653299 -235.19405 0 909500 -235.19407 -235.19407 3.4728795 1.8287977 2.0671761 6.5226647 -235.19407 0 909600 -235.19409 -235.19409 -4.7934224 -6.013224 -5.8192808 -2.5477624 -235.19409 0 909700 -235.1941 -235.1941 -1.9897823 -0.26416206 -0.51617382 -5.1890111 -235.1941 0 909800 -235.19411 -235.19411 2.9371694 1.5159681 1.720535 5.5750052 -235.19411 0 909900 -235.19413 -235.19413 -3.8431921 -4.8849366 -4.7207565 -1.9238832 -235.19413 0 910000 -235.19414 -235.19414 -1.4593561 0.019762584 -0.19567136 -4.2021597 -235.19414 0 910100 -235.19415 -235.19415 2.8126003 1.6182324 1.7883811 5.0311876 -235.19415 0 910200 -235.19415 -235.19415 -2.9807576 -3.9187265 -3.772594 -1.2509523 -235.19415 0 910300 -235.19417 -235.19417 8.7256848 16.511098 15.340551 -5.6745944 -235.19417 0 910400 -235.19427 -235.19427 -5.6193104 1.4947867 0.47568338 -18.828401 -235.19427 0 910500 -235.19432 -235.19432 0.10798308 0.056572955 0.33923817 -0.071861871 -235.19432 0 910600 -235.19432 -235.19432 -0.0056262838 -0.19414017 0.17258405 0.0046772687 -235.19432 0 910700 -235.19432 -235.19432 0.042173663 0.025507585 0.017469966 0.083543438 -235.19432 0 910800 -235.19432 -235.19432 0.0036652872 -0.011001795 0.012575889 0.0094217669 -235.19432 0 910868 -235.19432 -235.19432 0.0059130218 0.0082314638 0.0057305491 0.0037770527 -235.19432 0 Loop time of 1.72393 on 1 procs for 2391 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.188584421 -235.194324495 -235.194324495 Force two-norm initial, final = 1.15016 2.56298e-05 Force max component initial, final = 0.969628 1.76721e-05 Final line search alpha, max atom move = 1 1.76721e-05 Iterations, force evaluations = 2391 4782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70497 | 0.70497 | 0.70497 | 0.0 | 40.89 Neigh | 0.76611 | 0.76611 | 0.76611 | 0.0 | 44.44 Comm | 0.10761 | 0.10761 | 0.10761 | 0.0 | 6.24 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.02 Modify | 0.0020673 | 0.0020673 | 0.0020673 | 0.0 | 0.12 Other | | 0.1428 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 3207 Dangerous builds = 2870 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910868 -235.1936 -235.1936 183.7213 147.58213 131.7447 271.83707 -235.1936 0 910900 -235.19473 -235.19473 5.6088886 9.4283336 9.9431867 -2.5448545 -235.19473 0 911000 -235.19479 -235.19479 -8.3340591 -7.4603419 -7.4804291 -10.061406 -235.19479 0 911100 -235.19483 -235.19483 -2.8477221 -6.1038913 -5.8684556 3.4291805 -235.19483 0 911200 -235.19486 -235.19486 2.4302557 4.0505714 3.9325364 -0.69234077 -235.19486 0 911300 -235.19498 -235.19498 -4.1602806 -1.174289 -1.3333334 -9.9732193 -235.19498 0 911400 -235.19499 -235.19499 -3.2851964 -5.0137704 -2.6249604 -2.2168584 -235.19499 0 911500 -235.19499 -235.19499 -0.075508258 -0.19951762 -0.0029221773 -0.024084981 -235.19499 0 911600 -235.19499 -235.19499 -0.024416809 -0.042051414 -0.042915756 0.011716744 -235.19499 0 911700 -235.19499 -235.19499 0.02515606 0.012817282 0.016636391 0.046014507 -235.19499 0 911800 -235.19499 -235.19499 0.0012669329 0.0031154107 0.0030119912 -0.0023266033 -235.19499 0 911900 -235.19499 -235.19499 -0.0061765056 -0.0044559381 -0.0042804447 -0.0097931339 -235.19499 0 912000 -235.19499 -235.19499 -5.8754927e-06 4.2716212e-05 -7.3046833e-05 1.2704143e-05 -235.19499 0 912006 -235.19499 -235.19499 -5.724939e-07 -1.4454801e-05 -5.0226377e-06 1.7759957e-05 -235.19499 0 Loop time of 0.540648 on 1 procs for 1138 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193602681 -235.194990238 -235.194990238 Force two-norm initial, final = 0.726132 6.36728e-08 Force max component initial, final = 0.583735 3.8137e-08 Final line search alpha, max atom move = 1 3.8137e-08 Iterations, force evaluations = 1138 2273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26234 | 0.26234 | 0.26234 | 0.0 | 48.52 Neigh | 0.17517 | 0.17517 | 0.17517 | 0.0 | 32.40 Comm | 0.031069 | 0.031069 | 0.031069 | 0.0 | 5.75 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.04 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.17 Other | | 0.07095 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 724 Dangerous builds = 635 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912006 -235.19512 -235.19512 123.24636 95.842666 95.596514 178.2999 -235.19512 0 912100 -235.19563 -235.19563 -1.8153572 -2.3586362 -1.7383214 -1.349114 -235.19563 0 912200 -235.19564 -235.19564 -0.30359848 0.70674029 0.30029305 -1.9178288 -235.19564 0 912300 -235.19564 -235.19564 0.011702112 0.048160769 0.094494781 -0.10754921 -235.19564 0 912400 -235.19564 -235.19564 0.20038848 0.33364694 0.17809023 0.089428272 -235.19564 0 912500 -235.19564 -235.19564 -0.00013924128 0.0012967748 -0.00077163391 -0.00094286467 -235.19564 0 912600 -235.19564 -235.19564 2.2417667e-05 4.8310038e-05 -8.5185346e-05 0.00010412831 -235.19564 0 912698 -235.19564 -235.19564 -3.9045201e-06 3.255887e-05 -5.9682142e-05 1.5409712e-05 -235.19564 0 Loop time of 0.232728 on 1 procs for 692 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 = -235.195120638 -235.195638183 -235.195638183 Force two-norm initial, final = 0.483075 1.50915e-07 Force max component initial, final = 0.382972 1.28212e-07 Final line search alpha, max atom move = 1 1.28212e-07 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16131 | 0.16131 | 0.16131 | 0.0 | 69.31 Neigh | 0.020108 | 0.020108 | 0.020108 | 0.0 | 8.64 Comm | 0.01225 | 0.01225 | 0.01225 | 0.0 | 5.26 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.05 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.25 Other | | 0.03837 | | | 16.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912698 -235.1956 -235.1956 75.255014 57.085577 57.849368 110.8301 -235.1956 0 912700 -235.19563 -235.19563 3.89673 4.8304342 4.6699508 2.189805 -235.19563 0 912800 -235.19579 -235.19579 -1.179654 0.80630171 0.72304998 -5.0683138 -235.19579 0 912900 -235.1958 -235.1958 0.037386274 -0.018798741 0.069097045 0.061860519 -235.1958 0 913000 -235.1958 -235.1958 0.095756385 0.15761357 0.077851976 0.051803612 -235.1958 0 913100 -235.1958 -235.1958 0.046254616 0.032746313 0.06413466 0.041882874 -235.1958 0 913200 -235.1958 -235.1958 0.0086200704 0.011758621 0.016029859 -0.001928269 -235.1958 0 913300 -235.1958 -235.1958 0.0088958834 0.023796296 -0.0019315828 0.0048229366 -235.1958 0 913400 -235.1958 -235.1958 0.0028922806 -0.00078370653 0.0010151601 0.0084453884 -235.1958 0 913500 -235.1958 -235.1958 0.00041462927 0.00025634355 0.00022392565 0.00076361862 -235.1958 0 913570 -235.1958 -235.1958 2.3030142e-05 -1.300973e-05 0.00031660442 -0.00023450426 -235.1958 0 Loop time of 0.283591 on 1 procs for 872 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 = -235.195600861 -235.195798198 -235.195798198 Force two-norm initial, final = 0.296677 1.02581e-06 Force max component initial, final = 0.238092 6.80212e-07 Final line search alpha, max atom move = 1 6.80212e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20119 | 0.20119 | 0.20119 | 0.0 | 70.94 Neigh | 0.021849 | 0.021849 | 0.021849 | 0.0 | 7.70 Comm | 0.014405 | 0.014405 | 0.014405 | 0.0 | 5.08 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.05 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.27 Other | | 0.04524 | | | 15.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 116 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913570 -235.19578 -235.19578 35.298144 26.820103 26.966368 52.10796 -235.19578 0 913600 -235.19582 -235.19582 1.5493318 0.92522632 0.53904781 3.1837213 -235.19582 0 913700 -235.19582 -235.19582 -0.25448802 -0.30900589 -0.015604716 -0.43885346 -235.19582 0 913800 -235.19582 -235.19582 0.00032162437 0.0048678947 0.004967345 -0.0088703665 -235.19582 0 913900 -235.19582 -235.19582 -0.00090249551 -0.00029630061 -0.0038635785 0.0014523926 -235.19582 0 914000 -235.19582 -235.19582 0.00015906832 -0.0004674666 0.00030972387 0.00063494769 -235.19582 0 914026 -235.19582 -235.19582 0.00099055234 0.0022653631 0.0005251316 0.00018116232 -235.19582 0 Loop time of 0.215816 on 1 procs for 456 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195777902 -235.195822609 -235.195822609 Force two-norm initial, final = 0.139315 5.14018e-06 Force max component initial, final = 0.111952 4.86729e-06 Final line search alpha, max atom move = 1 4.86729e-06 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16351 | 0.16351 | 0.16351 | 0.0 | 75.76 Neigh | 0.0075073 | 0.0075073 | 0.0075073 | 0.0 | 3.48 Comm | 0.0066683 | 0.0066683 | 0.0066683 | 0.0 | 3.09 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.04 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.17 Other | | 0.03769 | | | 17.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914026 -235.19582 -235.19582 -6.1620763 -4.6951113 -4.713466 -9.0776515 -235.19582 0 914100 -235.19582 -235.19582 -0.10293812 -0.27081959 -0.11093944 0.072944682 -235.19582 0 914200 -235.19582 -235.19582 0.020799094 0.017047314 0.010446304 0.034903664 -235.19582 0 914300 -235.19582 -235.19582 -0.00098053403 -0.0032363276 -0.001561642 0.0018563675 -235.19582 0 914388 -235.19582 -235.19582 -0.00041972962 -0.00036780614 2.7526481e-05 -0.00091890922 -235.19582 0 Loop time of 0.120309 on 1 procs for 362 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195817382 -235.195818738 -235.195818738 Force two-norm initial, final = 0.024304 3.38278e-06 Force max component initial, final = 0.0195039 1.97433e-06 Final line search alpha, max atom move = 1 1.97433e-06 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09078 | 0.09078 | 0.09078 | 0.0 | 75.46 Neigh | 0.0031281 | 0.0031281 | 0.0031281 | 0.0 | 2.60 Comm | 0.0058482 | 0.0058482 | 0.0058482 | 0.0 | 4.86 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.04 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.30 Other | | 0.02014 | | | 16.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5833 ave 5833 max 5833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5833 Ave neighs/atom = 50.2845 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914388 -235.1957 -235.1957 -47.278679 -36.251302 -36.181787 -69.402949 -235.1957 0 914400 -235.19575 -235.19575 2.5210128 15.868398 14.507002 -22.812361 -235.19575 0 914500 -235.19578 -235.19578 -0.87582277 -1.890846 0.19778216 -0.93440445 -235.19578 0 914600 -235.19578 -235.19578 0.25435643 0.50001444 0.20677042 0.05628443 -235.19578 0 914700 -235.19578 -235.19578 -0.00133395 0.01329937 -0.0080441967 -0.0092570238 -235.19578 0 914800 -235.19578 -235.19578 0.0020709232 0.002397596 0.0022154127 0.0015997608 -235.19578 0 914900 -235.19578 -235.19578 -3.6250216e-05 -3.7995465e-05 -4.2274162e-05 -2.8481021e-05 -235.19578 0 915000 -235.19578 -235.19578 4.4351304e-07 1.1730094e-06 6.0664466e-07 -4.4911489e-07 -235.19578 0 915076 -235.19578 -235.19578 2.9807982e-08 2.0244505e-08 2.2804043e-08 4.6375399e-08 -235.19578 0 Loop time of 0.229273 on 1 procs for 688 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195703339 -235.195783521 -235.195783521 Force two-norm initial, final = 0.18625 1.3354e-10 Force max component initial, final = 0.149115 9.96402e-11 Final line search alpha, max atom move = 1 9.96402e-11 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16365 | 0.16365 | 0.16365 | 0.0 | 71.38 Neigh | 0.017712 | 0.017712 | 0.017712 | 0.0 | 7.73 Comm | 0.011687 | 0.011687 | 0.011687 | 0.0 | 5.10 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.05 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.27 Other | | 0.03551 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 82 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915076 -235.19524 -235.19524 -86.560429 -67.022615 -67.05174 -125.60693 -235.19524 0 915100 -235.19547 -235.19547 -0.45372877 -1.077091 -1.5862388 1.3021434 -235.19547 0 915200 -235.19549 -235.19549 -0.15178557 -0.28562792 -0.25771944 0.087990667 -235.19549 0 915300 -235.19549 -235.19549 -0.060683196 -0.068437506 -0.21707443 0.10346235 -235.19549 0 915400 -235.19549 -235.19549 -0.028661547 -0.029283292 -0.01474724 -0.041954111 -235.19549 0 915460 -235.19549 -235.19549 -0.00037168315 0.0033271645 -0.0015071763 -0.0029350377 -235.19549 0 Loop time of 0.139429 on 1 procs for 384 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195237134 -235.1954938 -235.1954938 Force two-norm initial, final = 0.339586 1.97369e-05 Force max component initial, final = 0.269856 7.14725e-06 Final line search alpha, max atom move = 1 7.14725e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087367 | 0.087367 | 0.087367 | 0.0 | 62.66 Neigh | 0.024622 | 0.024622 | 0.024622 | 0.0 | 17.66 Comm | 0.0077431 | 0.0077431 | 0.0077431 | 0.0 | 5.55 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.04 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.22 Other | | 0.01932 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915460 -235.19411 -235.19411 -132.97722 -106.10666 -103.66118 -189.16381 -235.19411 0 915500 -235.19435 -235.19435 -7.3533495 -17.782014 -17.100159 12.822125 -235.19435 0 915600 -235.19453 -235.19453 5.0807227 8.9213878 8.6356162 -2.3148358 -235.19453 0 915700 -235.1946 -235.1946 -7.6145824 -6.6451334 -6.6774148 -9.5211991 -235.1946 0 915800 -235.19463 -235.19463 -2.0533499 -4.7668884 -4.5864379 3.1932767 -235.19463 0 915900 -235.19471 -235.19471 -0.34888552 -0.53333943 -0.49247594 -0.020841202 -235.19471 0 916000 -235.19472 -235.19472 0.094221277 0.16398656 -0.021359387 0.14003666 -235.19472 0 916100 -235.19472 -235.19472 0.10875088 0.28354971 0.011193714 0.031509209 -235.19472 0 916200 -235.19472 -235.19472 0.0092785305 0.016737882 0.014836995 -0.0037392856 -235.19472 0 916300 -235.19472 -235.19472 0.022584482 0.0040030788 0.036090669 0.027659699 -235.19472 0 916400 -235.19472 -235.19472 0.0079778755 0.0017303291 0.0064107045 0.015792593 -235.19472 0 916500 -235.19472 -235.19472 -0.0073039755 0.0066613959 -0.018877635 -0.009695687 -235.19472 0 916600 -235.19472 -235.19472 0.00036341296 -0.0016909846 0.0023182215 0.00046300197 -235.19472 0 916700 -235.19472 -235.19472 0.0003398153 0.0001795922 0.00065997728 0.0001798764 -235.19472 0 916800 -235.19472 -235.19472 5.4024199e-05 -0.00033534233 0.00010319512 0.00039421981 -235.19472 0 916900 -235.19472 -235.19472 3.4465718e-07 1.3363911e-06 -3.4670036e-06 3.1645841e-06 -235.19472 0 917000 -235.19472 -235.19472 2.0000221e-05 1.7683953e-05 2.1074314e-05 2.1242395e-05 -235.19472 0 917100 -235.19472 -235.19472 1.221936e-08 5.412164e-09 4.1344339e-08 -1.0098421e-08 -235.19472 0 917200 -235.19472 -235.19472 1.4939295e-08 1.4043431e-08 1.5526107e-08 1.5248348e-08 -235.19472 0 917263 -235.19472 -235.19472 3.149334e-09 7.1612545e-10 -4.1823108e-10 9.1501076e-09 -235.19472 0 Loop time of 1.09064 on 1 procs for 1803 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194113417 -235.194721296 -235.194721296 Force two-norm initial, final = 0.518573 2.00175e-11 Force max component initial, final = 0.406357 1.96558e-11 Final line search alpha, max atom move = 1 1.96558e-11 Iterations, force evaluations = 1803 3603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59455 | 0.59455 | 0.59455 | 0.0 | 54.51 Neigh | 0.30367 | 0.30367 | 0.30367 | 0.0 | 27.84 Comm | 0.061402 | 0.061402 | 0.061402 | 0.0 | 5.63 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.03 Modify | 0.0015876 | 0.0015876 | 0.0015876 | 0.0 | 0.15 Other | | 0.1291 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 800 Dangerous builds = 765 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917263 -235.19329 -235.19329 -192.02298 -158.00136 -136.50386 -281.56372 -235.19329 0 917300 -235.19485 -235.19485 10.135546 5.0701299 6.3099412 19.026566 -235.19485 0 917400 -235.19493 -235.19493 -10.343836 -13.172712 -12.587286 -5.2715097 -235.19493 0 917500 -235.19498 -235.19498 -4.1843641 -1.095061 -1.7087095 -9.7493218 -235.19498 0 917600 -235.19502 -235.19502 4.5366185 2.2549659 2.700871 8.6540186 -235.19502 0 917700 -235.19505 -235.19505 2.4104305 4.1355198 3.7812256 -0.68545403 -235.19505 0 917800 -235.19507 -235.19507 -4.5770943 -3.8797382 -4.0103209 -5.8412238 -235.19507 0 917900 -235.19508 -235.19508 -1.832944 -4.0369165 -3.586819 2.1249036 -235.19508 0 918000 -235.19518 -235.19518 0.16003993 0.53979282 0.46566867 -0.52534169 -235.19518 0 918100 -235.19522 -235.19522 1.3758209 0.97879271 0.88564464 2.2630253 -235.19522 0 918200 -235.19522 -235.19522 -4.3768221 -2.9564923 -5.9769089 -4.1970651 -235.19522 0 918300 -235.19522 -235.19522 -0.33246055 -0.70147989 -0.25510551 -0.040796235 -235.19522 0 918400 -235.19522 -235.19522 -0.036365551 -0.055806925 -0.031537211 -0.021752515 -235.19522 0 918500 -235.19522 -235.19522 -0.0513134 -0.033929432 -0.078406464 -0.041604305 -235.19522 0 918600 -235.19522 -235.19522 -0.012293357 -0.0047895374 -0.040051482 0.0079609482 -235.19522 0 918700 -235.19522 -235.19522 -4.378111e-05 0.00023714996 -0.00021972161 -0.00014877169 -235.19522 0 918800 -235.19522 -235.19522 -0.0057450017 -0.0051387865 -0.0062294473 -0.0058667712 -235.19522 0 918829 -235.19522 -235.19522 7.291833e-06 7.4046732e-06 4.9165801e-06 9.5542458e-06 -235.19522 0 Loop time of 0.772215 on 1 procs for 1566 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 = -235.193289719 -235.195223503 -235.195223503 Force two-norm initial, final = 0.756956 7.48184e-08 Force max component initial, final = 0.604737 2.05212e-08 Final line search alpha, max atom move = 0.5 1.02606e-08 Iterations, force evaluations = 1566 3132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36807 | 0.36807 | 0.36807 | 0.0 | 47.66 Neigh | 0.26885 | 0.26885 | 0.26885 | 0.0 | 34.82 Comm | 0.049242 | 0.049242 | 0.049242 | 0.0 | 6.38 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.03 Modify | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 0.17 Other | | 0.08448 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1298 Dangerous builds = 1156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918829 -235.20385 -235.20385 -257.07298 -201.94883 -158.04999 -411.22011 -235.20385 0 918900 -235.20731 -235.20731 32.437126 17.446637 21.222443 58.6423 -235.20731 0 919000 -235.20817 -235.20817 -29.48318 -37.765103 -35.451094 -15.233341 -235.20817 0 919100 -235.20854 -235.20854 -10.599025 -2.5740237 -4.6409993 -24.582053 -235.20854 0 919200 -235.20873 -235.20873 6.2297115 0.91244467 2.3068142 15.469876 -235.20873 0 919300 -235.20884 -235.20884 -11.968579 -15.388926 -14.423038 -6.0937732 -235.20884 0 919400 -235.20891 -235.20891 -5.046193 -1.1576306 -2.1780932 -11.802855 -235.20891 0 919500 -235.20896 -235.20896 5.6118916 2.5386423 3.337904 10.959129 -235.20896 0 919600 -235.20902 -235.20902 3.1332088 5.3277042 4.7233945 -0.6514724 -235.20902 0 919700 -235.20905 -235.20905 -6.3066023 -5.4795605 -5.6753485 -7.7648979 -235.20905 0 919800 -235.20907 -235.20907 -2.4618249 -5.6027897 -4.746485 2.9638 -235.20907 0 919900 -235.20909 -235.20909 2.4355305 4.2314036 3.7360638 -0.6608759 -235.20909 0 920000 -235.20911 -235.20911 -4.8341478 -4.083669 -4.2654001 -6.1533743 -235.20911 0 920100 -235.20913 -235.20913 -1.9315864 -4.3954489 -3.7223427 2.3230325 -235.20913 0 920200 -235.20914 -235.20914 2.3874088 3.8102979 3.4154172 -0.063488802 -235.20914 0 920300 -235.20916 -235.20916 -3.9678911 -3.2839029 -3.4515526 -5.1682178 -235.20916 0 920400 -235.20917 -235.20917 -1.7613799 -3.9102552 -3.3222288 1.9483443 -235.20917 0 920500 -235.20918 -235.20918 2.4357055 3.5697123 3.2525181 0.48488622 -235.20918 0 920600 -235.20919 -235.20919 -3.1994827 -2.5533888 -2.7141882 -4.3308712 -235.20919 0 920700 -235.2092 -235.2092 -1.4601901 -3.3697062 -2.8472644 1.8364003 -235.2092 0 920800 -235.2092 -235.2092 2.6355605 3.5591787 3.2978412 1.0496617 -235.2092 0 920900 -235.20921 -235.20921 -2.8443152 -2.1328421 -2.3130052 -4.0870984 -235.20921 0 921000 -235.20929 -235.20929 14.270432 11.076353 11.670735 20.064209 -235.20929 0 921100 -235.20938 -235.20938 0.096015946 0.025255904 0.070957111 0.19183482 -235.20938 0 921200 -235.20938 -235.20938 0.11348514 0.12322008 0.039533453 0.1777019 -235.20938 0 921300 -235.20938 -235.20938 -0.0048267091 -0.015215567 -0.0074805679 0.008216007 -235.20938 0 921400 -235.20938 -235.20938 0.06688503 0.060418603 0.047975666 0.092260821 -235.20938 0 921500 -235.20938 -235.20938 0.020574155 0.013944626 0.024424458 0.02335338 -235.20938 0 921600 -235.20938 -235.20938 0.033217308 0.032766293 0.023321888 0.043563743 -235.20938 0 921700 -235.20938 -235.20938 -0.023381474 -0.022175624 -0.016236033 -0.031732764 -235.20938 0 921726 -235.20938 -235.20938 -0.00012119718 0.00070457935 -0.00068999644 -0.00037817446 -235.20938 0 Loop time of 1.86169 on 1 procs for 2897 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203852373 -235.209378887 -235.209378887 Force two-norm initial, final = 1.04921 2.56599e-06 Force max component initial, final = 0.882936 1.5124e-06 Final line search alpha, max atom move = 1 1.5124e-06 Iterations, force evaluations = 2897 5793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78065 | 0.78065 | 0.78065 | 0.0 | 41.93 Neigh | 0.79242 | 0.79242 | 0.79242 | 0.0 | 42.56 Comm | 0.12214 | 0.12214 | 0.12214 | 0.0 | 6.56 Output | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.03 Modify | 0.0026324 | 0.0026324 | 0.0026324 | 0.0 | 0.14 Other | | 0.1633 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 3653 Dangerous builds = 3278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921726 -235.2334 -235.2334 -224.09479 -144.081 -151.648 -376.55537 -235.2334 0 921800 -235.23673 -235.23673 10.619431 6.7180894 7.4000351 17.740169 -235.23673 0 921900 -235.23682 -235.23682 -11.350155 -14.433208 -13.791012 -5.8262437 -235.23682 0 922000 -235.23689 -235.23689 -5.1529333 -1.4486648 -2.1313018 -11.878833 -235.23689 0 922100 -235.23707 -235.23707 -1.393818 1.2216693 0.72628835 -6.1294117 -235.23707 0 922200 -235.23722 -235.23722 -1.3898148 -2.3826204 -1.9367234 0.14989926 -235.23722 0 922300 -235.23727 -235.23727 -1.4696002 -2.307135 0.77507012 -2.8767357 -235.23727 0 922400 -235.23727 -235.23727 -2.0437564 -2.4527112 -1.4718231 -2.2067349 -235.23727 0 922500 -235.23727 -235.23727 -0.067645131 -0.087852632 -0.086172442 -0.028910318 -235.23727 0 922600 -235.23727 -235.23727 -0.00067223433 -0.0033923845 0.0032326279 -0.0018569464 -235.23727 0 922700 -235.23727 -235.23727 0.012642665 0.0075247439 0.014409405 0.015993846 -235.23727 0 922800 -235.23727 -235.23727 0.041876598 0.04385483 0.046689087 0.035085877 -235.23727 0 922900 -235.23727 -235.23727 -2.7483909e-05 0.00023936608 0.00015088599 -0.0004727038 -235.23727 0 923000 -235.23727 -235.23727 0.00031692414 0.00045291723 1.7164404e-05 0.00048069077 -235.23727 0 923100 -235.23727 -235.23727 1.9041578e-05 0.00013466054 1.1379098e-05 -8.8914901e-05 -235.23727 0 923200 -235.23727 -235.23727 -2.4236073e-07 2.7163232e-06 1.6837218e-06 -5.1271272e-06 -235.23727 0 923300 -235.23727 -235.23727 3.8720116e-07 3.7402109e-07 3.9981851e-07 3.8776387e-07 -235.23727 0 923400 -235.23727 -235.23727 -6.5470308e-08 5.6108715e-08 8.7630552e-09 -2.6128269e-07 -235.23727 0 923455 -235.23727 -235.23727 -4.9521759e-10 1.3368772e-09 1.3880219e-09 -4.2105518e-09 -235.23727 0 Loop time of 0.730279 on 1 procs for 1729 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 = -235.233400903 -235.237274 -235.237274 Force two-norm initial, final = 0.932268 1.17921e-11 Force max component initial, final = 0.808131 9.03769e-12 Final line search alpha, max atom move = 1 9.03769e-12 Iterations, force evaluations = 1729 3454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41841 | 0.41841 | 0.41841 | 0.0 | 57.30 Neigh | 0.17763 | 0.17763 | 0.17763 | 0.0 | 24.32 Comm | 0.042306 | 0.042306 | 0.042306 | 0.0 | 5.79 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.03 Modify | 0.0014544 | 0.0014544 | 0.0014544 | 0.0 | 0.20 Other | | 0.09022 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 880 Dangerous builds = 771 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923455 -235.2655 -235.2655 -186.77 -106.42387 -145.28081 -308.60531 -235.2655 0 923500 -235.26704 -235.26704 -6.4103698 -16.092286 -15.426126 12.287303 -235.26704 0 923600 -235.26759 -235.26759 -5.0070624 -3.2532832 -3.2982893 -8.4696145 -235.26759 0 923700 -235.26766 -235.26766 -3.7924034 -7.5721129 -0.047493625 -3.7576035 -235.26766 0 923800 -235.26766 -235.26766 1.4026732 4.0140727 1.5509081 -1.3569611 -235.26766 0 923900 -235.26767 -235.26767 0.86250367 0.910481 0.91763727 0.75939275 -235.26767 0 924000 -235.26767 -235.26767 -0.057345977 0.0032360307 -0.014234765 -0.1610392 -235.26767 0 924100 -235.26767 -235.26767 -0.011880487 -0.018188225 -0.0031220338 -0.014331203 -235.26767 0 924200 -235.26767 -235.26767 0.0007939431 -0.00013658856 0.00033355294 0.0021848649 -235.26767 0 924300 -235.26767 -235.26767 0.0049779855 0.0045006724 0.0037613784 0.0066719057 -235.26767 0 924400 -235.26767 -235.26767 0.00044338053 0.00056074463 0.00048421124 0.00028518571 -235.26767 0 924483 -235.26767 -235.26767 -1.9779853e-05 -0.00015902075 -7.7627101e-05 0.00017730829 -235.26767 0 Loop time of 0.38698 on 1 procs for 1028 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.265500772 -235.267668082 -235.267668082 Force two-norm initial, final = 0.77192 5.53623e-07 Force max component initial, final = 0.662045 3.80422e-07 Final line search alpha, max atom move = 1 3.80422e-07 Iterations, force evaluations = 1028 2055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24309 | 0.24309 | 0.24309 | 0.0 | 62.82 Neigh | 0.060278 | 0.060278 | 0.060278 | 0.0 | 15.58 Comm | 0.030515 | 0.030515 | 0.030515 | 0.0 | 7.89 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.04 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.24 Other | | 0.05201 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 295 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924483 -235.29082 -235.29082 -170.99842 -98.92101 -145.46182 -268.61242 -235.29082 0 924500 -235.29195 -235.29195 -41.276906 -51.670021 -43.888035 -28.272662 -235.29195 0 924600 -235.29212 -235.29212 2.2826008 4.8414651 5.0392093 -3.032872 -235.29212 0 924700 -235.29216 -235.29216 -5.1593677 -4.6506774 -4.5997382 -6.2276875 -235.29216 0 924800 -235.29219 -235.29219 -1.2650878 -3.6466184 -3.8411037 3.6924585 -235.29219 0 924900 -235.29221 -235.29221 2.366897 3.6226988 3.7203016 -0.24230961 -235.29221 0 925000 -235.29222 -235.29222 -3.8609085 -3.2919204 -3.2370232 -5.0537818 -235.29222 0 925100 -235.29223 -235.29223 -1.581868 -3.2685476 -3.4070908 1.9300342 -235.29223 0 925200 -235.29224 -235.29224 2.5368569 3.3388711 3.3998792 0.87182043 -235.29224 0 925300 -235.29225 -235.29225 -2.8065242 -2.2059824 -2.1497795 -4.0638107 -235.29225 0 925400 -235.29226 -235.29226 -1.3869422 -2.6971329 -2.8054377 1.3417442 -235.29226 0 925500 -235.29226 -235.29226 2.6503274 3.2841521 3.331532 1.3352981 -235.29226 0 925600 -235.29235 -235.29235 -0.16744494 -0.31323695 -0.30588453 0.11678666 -235.29235 0 925700 -235.29235 -235.29235 -0.90919222 -1.939368 -0.57908663 -0.20912204 -235.29235 0 925800 -235.29235 -235.29235 0.096911598 0.18863824 -0.2818355 0.38393206 -235.29235 0 925900 -235.29235 -235.29235 0.044941662 0.020829127 0.057929558 0.056066301 -235.29235 0 926000 -235.29235 -235.29235 0.013948864 0.0057342854 0.0023833549 0.033728952 -235.29235 0 926100 -235.29235 -235.29235 0.0023389807 0.0037074876 0.0045472153 -0.0012377608 -235.29235 0 926200 -235.29235 -235.29235 -0.0028508463 -0.00069260894 -0.0011787507 -0.0066811793 -235.29235 0 926250 -235.29235 -235.29235 -7.1225044e-06 -9.9217348e-05 -5.1551053e-05 0.00012940089 -235.29235 0 Loop time of 1.06894 on 1 procs for 1767 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.290820742 -235.292352797 -235.292352797 Force two-norm initial, final = 0.692281 1.28635e-06 Force max component initial, final = 0.576073 3.13271e-07 Final line search alpha, max atom move = 0.5 1.56636e-07 Iterations, force evaluations = 1767 3533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43784 | 0.43784 | 0.43784 | 0.0 | 40.96 Neigh | 0.47516 | 0.47516 | 0.47516 | 0.0 | 44.45 Comm | 0.062105 | 0.062105 | 0.062105 | 0.0 | 5.81 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.03 Modify | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.14 Other | | 0.09201 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1896 Dangerous builds = 1742 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926250 -235.30773 -235.30773 -159.93821 -95.701514 -136.37813 -247.735 -235.30773 0 926300 -235.30874 -235.30874 -16.249442 -19.896454 -20.663402 -8.1884695 -235.30874 0 926400 -235.30886 -235.30886 -6.6080261 -2.8080932 -2.0618685 -14.954117 -235.30886 0 926500 -235.30893 -235.30893 6.3526932 3.9456919 3.4644212 11.647966 -235.30893 0 926600 -235.30897 -235.30897 -7.7240269 -9.4081636 -9.7743338 -3.9895834 -235.30897 0 926700 -235.30901 -235.30901 -3.4867428 -1.4705664 -1.0583429 -7.9313193 -235.30901 0 926800 -235.30903 -235.30903 3.7675757 2.4075833 2.1300908 6.765053 -235.30903 0 926900 -235.30904 -235.30904 -4.7891402 -5.7730008 -5.9904408 -2.603979 -235.30904 0 927000 -235.30916 -235.30916 4.1863606 5.915527 3.7515806 2.8919743 -235.30916 0 927100 -235.30919 -235.30919 -6.3390814 -9.2100623 -10.359971 0.55278909 -235.30919 0 927200 -235.3092 -235.3092 1.628882 2.6084338 0.95858141 1.3196309 -235.3092 0 927300 -235.3092 -235.3092 -0.0098735522 -0.030008853 -0.0077322047 0.008120401 -235.3092 0 927400 -235.3092 -235.3092 -0.019888603 -0.017312275 0.0095163115 -0.051869845 -235.3092 0 927500 -235.3092 -235.3092 -0.019751311 -0.021581429 -0.034588418 -0.0030840848 -235.3092 0 927600 -235.3092 -235.3092 -0.012530503 0.0038562637 -0.029157551 -0.012290222 -235.3092 0 927700 -235.3092 -235.3092 -0.0012611089 -0.0013955139 -0.0015507734 -0.00083703938 -235.3092 0 927766 -235.3092 -235.3092 7.5987075e-05 -0.00014585036 4.6624728e-06 0.00036914911 -235.3092 0 Loop time of 1.08774 on 1 procs for 1516 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.30773447 -235.309196011 -235.309196011 Force two-norm initial, final = 0.643278 9.22856e-07 Force max component initial, final = 0.531144 7.91515e-07 Final line search alpha, max atom move = 1 7.91515e-07 Iterations, force evaluations = 1516 3032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51818 | 0.51818 | 0.51818 | 0.0 | 47.64 Neigh | 0.39484 | 0.39484 | 0.39484 | 0.0 | 36.30 Comm | 0.067047 | 0.067047 | 0.067047 | 0.0 | 6.16 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.14 Other | | 0.1059 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1322 Dangerous builds = 1199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927766 -235.31824 -235.31824 -147.89593 -86.939231 -117.9387 -238.80986 -235.31824 0 927800 -235.31966 -235.31966 14.377682 -0.0019628669 -4.5809012 47.715911 -235.31966 0 927900 -235.31978 -235.31978 -11.268178 -13.557777 -14.414908 -5.8318492 -235.31978 0 928000 -235.31984 -235.31984 -4.8696866 -2.1999301 -1.307071 -11.102059 -235.31984 0 928100 -235.31989 -235.31989 5.1413297 3.0622777 2.3679839 9.9937276 -235.31989 0 928200 -235.31993 -235.31993 -7.072865 -8.5090701 -9.0613674 -3.6481576 -235.31993 0 928300 -235.31995 -235.31995 -3.2382721 -1.4433853 -0.82545951 -7.4459714 -235.31995 0 928400 -235.31997 -235.31997 3.7527039 2.477868 2.045172 6.7350718 -235.31997 0 928500 -235.32011 -235.32011 -4.3259257 -2.9671935 -2.3585948 -7.651989 -235.32011 0 928600 -235.32018 -235.32018 -3.2672567 -2.3952983 -2.1208176 -5.285654 -235.32018 0 928700 -235.32019 -235.32019 0.012509775 -0.034468564 0.034877717 0.037120172 -235.32019 0 928800 -235.32019 -235.32019 0.076141293 0.080668166 0.086041298 0.061714415 -235.32019 0 928900 -235.32019 -235.32019 -0.0062415261 -0.021824705 -0.012549303 0.01564943 -235.32019 0 929000 -235.32019 -235.32019 -0.0021005114 -0.0073727831 -0.013683333 0.014754582 -235.32019 0 929100 -235.32019 -235.32019 -0.011877776 -0.012923868 0.0012035828 -0.023913043 -235.32019 0 929200 -235.32019 -235.32019 -0.005040846 -0.0041788272 -0.0010045725 -0.0099391383 -235.32019 0 929300 -235.32019 -235.32019 -0.0025702534 -0.0033358584 -0.0053460058 0.00097110403 -235.32019 0 929400 -235.32019 -235.32019 -0.008428255 -0.0084719887 -0.005742949 -0.011069827 -235.32019 0 929500 -235.32019 -235.32019 -0.0015789876 -0.003378384 -0.0023587858 0.0010002068 -235.32019 0 929575 -235.32019 -235.32019 -0.0010748535 -0.00096438342 -0.0010535413 -0.0012066359 -235.32019 0 Loop time of 1.4135 on 1 procs for 1809 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318238366 -235.320190483 -235.320190483 Force two-norm initial, final = 0.60425 4.05056e-06 Force max component initial, final = 0.511855 2.58664e-06 Final line search alpha, max atom move = 1 2.58664e-06 Iterations, force evaluations = 1809 3618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8093 | 0.8093 | 0.8093 | 0.0 | 57.26 Neigh | 0.34104 | 0.34104 | 0.34104 | 0.0 | 24.13 Comm | 0.10824 | 0.10824 | 0.10824 | 0.0 | 7.66 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.02 Modify | 0.0017407 | 0.0017407 | 0.0017407 | 0.0 | 0.12 Other | | 0.1529 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1314 Dangerous builds = 1167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929575 -235.32835 -235.32835 -167.11675 -82.148475 -129.84935 -289.35243 -235.32835 0 929600 -235.32957 -235.32957 -23.737406 -6.0007156 2.1206947 -67.332198 -235.32957 0 929700 -235.33138 -235.33138 28.960902 18.036985 11.128133 57.717588 -235.33138 0 929800 -235.33239 -235.33239 -36.669215 -42.893523 -47.938885 -19.175236 -235.33239 0 929900 -235.333 -235.333 -13.61862 -7.0644561 -2.5206749 -31.270728 -235.333 0 930000 -235.33342 -235.33342 13.334944 7.9997746 4.1507145 27.854344 -235.33342 0 930100 -235.33368 -235.33368 -19.528195 -22.810987 -25.698406 -10.075191 -235.33368 0 930200 -235.33386 -235.33386 -7.4237141 -3.8910788 -1.2112947 -17.168769 -235.33386 0 930300 -235.33401 -235.33401 9.4525302 5.8502691 3.087321 19.420001 -235.33401 0 930400 -235.33411 -235.33411 -12.78964 -14.915238 -16.855172 -6.5985091 -235.33411 0 930500 -235.33419 -235.33419 -4.9831058 -2.6204841 -0.73899216 -11.589841 -235.33419 0 930600 -235.33426 -235.33426 5.6076396 3.1759062 1.2178765 12.429136 -235.33426 0 930700 -235.33434 -235.33434 3.6048937 5.0323867 6.2846561 -0.50236164 -235.33434 0 930800 -235.33438 -235.33438 -7.9628949 -7.3441054 -6.9327896 -9.6117896 -235.33438 0 930900 -235.33442 -235.33442 -3.9212489 -6.4288917 -8.6249936 3.2901386 -235.33442 0 931000 -235.33446 -235.33446 2.9805631 4.1361005 5.1649937 -0.35940479 -235.33446 0 931100 -235.33449 -235.33449 -6.6328428 -6.1239829 -5.7787732 -7.9957722 -235.33449 0 931200 -235.33451 -235.33451 -3.1073673 -5.1687954 -6.9928657 2.8395591 -235.33451 0 931300 -235.33454 -235.33454 2.540871 3.5827743 4.5181852 -0.4783464 -235.33454 0 931400 -235.33456 -235.33456 -5.5565019 -5.0808224 -4.7437634 -6.8449199 -235.33456 0 931500 -235.33458 -235.33458 -2.3934887 -4.0939703 -5.6089384 2.5224427 -235.33458 0 931600 -235.3346 -235.3346 2.2767467 3.2448344 4.119466 -0.53406032 -235.3346 0 931700 -235.33462 -235.33462 -4.828036 -4.3774325 -4.0485259 -6.0581495 -235.33462 0 931800 -235.33463 -235.33463 -1.9579303 -3.4119642 -4.7141668 2.25234 -235.33463 0 931900 -235.33465 -235.33465 2.1554901 3.0429136 3.8500025 -0.42644571 -235.33465 0 932000 -235.33466 -235.33466 -4.3048555 -3.8729591 -3.5505638 -5.4910436 -235.33466 0 932100 -235.33468 -235.33468 -1.8577425 -3.1856 -4.3810194 1.9933919 -235.33468 0 932200 -235.33469 -235.33469 2.1668466 2.9407514 3.6506371 -0.090848617 -235.33469 0 932300 -235.3347 -235.3347 -3.8736814 -3.4633331 -3.1542254 -5.0034856 -235.3347 0 932400 -235.33471 -235.33471 -1.7503643 -2.9822213 -4.0937933 1.8249217 -235.33471 0 932500 -235.33472 -235.33472 2.21693 2.8999407 3.5324887 0.21836048 -235.33472 0 932600 -235.33473 -235.33473 -3.4126604 -3.0153838 -2.7101046 -4.5124928 -235.33473 0 932700 -235.33474 -235.33474 -1.5366963 -2.6863969 -3.7256671 1.801975 -235.33474 0 932800 -235.33475 -235.33475 2.2986866 2.9072953 3.476748 0.51201655 -235.33475 0 932900 -235.33476 -235.33476 -3.0178075 -2.6327637 -2.3317929 -4.0888658 -235.33476 0 933000 -235.33477 -235.33477 -1.3710695 -2.4480973 -3.4233158 1.7582047 -235.33477 0 933100 -235.33478 -235.33478 2.398845 2.9339323 3.4407396 0.82186314 -235.33478 0 933200 -235.33478 -235.33478 -2.7898967 -2.3894719 -2.0706751 -3.909543 -235.33478 0 933300 -235.33479 -235.33479 -1.3155314 -2.3164576 -3.2255141 1.5953777 -235.33479 0 933400 -235.3348 -235.3348 2.5532536 3.0340393 3.495574 1.1301475 -235.3348 0 933500 -235.3348 -235.3348 -2.6436407 -2.2179608 -1.8736558 -3.8393055 -235.3348 0 933600 -235.33481 -235.33481 -1.2906214 -2.2225458 -3.0716781 1.4223598 -235.33481 0 933700 -235.33482 -235.33482 2.7164897 3.1237013 3.5225443 1.5032236 -235.33482 0 933800 -235.33482 -235.33482 -2.752886 -2.4231886 -2.1652884 -3.6701809 -235.33482 0 933900 -235.335 -235.335 -1.450932 -3.0054246 -0.53620741 -0.81116405 -235.335 0 934000 -235.33501 -235.33501 -0.15277766 -0.10640244 -0.35148269 -0.00044785416 -235.33501 0 934100 -235.33501 -235.33501 0.017723166 0.024309245 0.036879492 -0.0080192392 -235.33501 0 934200 -235.33501 -235.33501 0.017447818 -0.0060295765 0.046162527 0.012210503 -235.33501 0 934300 -235.33501 -235.33501 0.02951265 0.0046938741 0.079968211 0.0038758662 -235.33501 0 934400 -235.33501 -235.33501 0.069774608 0.13873077 0.12422352 -0.053630468 -235.33501 0 934500 -235.33501 -235.33501 0.00040822847 -0.0058226637 0.0090793518 -0.0020320027 -235.33501 0 934576 -235.33501 -235.33501 0.00099976177 0.0012676809 -0.00057075394 0.0023023583 -235.33501 0 Loop time of 3.37417 on 1 procs for 5001 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.328354616 -235.335006321 -235.335006321 Force two-norm initial, final = 0.709691 6.28735e-06 Force max component initial, final = 0.619967 4.93428e-06 Final line search alpha, max atom move = 1 4.93428e-06 Iterations, force evaluations = 5001 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2863 | 1.2863 | 1.2863 | 0.0 | 38.12 Neigh | 1.5659 | 1.5659 | 1.5659 | 0.0 | 46.41 Comm | 0.22522 | 0.22522 | 0.22522 | 0.0 | 6.67 Output | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.03 Modify | 0.0046477 | 0.0046477 | 0.0046477 | 0.0 | 0.14 Other | | 0.2913 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 7116 Dangerous builds = 6395 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934576 -235.35514 -235.35514 -129.94964 -70.394389 -72.743912 -246.71063 -235.35514 0 934600 -235.35847 -235.35847 5.8729392 8.3918623 11.135455 -1.9084998 -235.35847 0 934700 -235.35867 -235.35867 -14.901954 -13.798193 -12.76373 -18.143939 -235.35867 0 934800 -235.35879 -235.35879 -6.2801481 -10.020346 -14.375588 5.5554895 -235.35879 0 934900 -235.35888 -235.35888 4.4082333 5.9238958 7.7239734 -0.42316935 -235.35888 0 935000 -235.35894 -235.35894 -8.5977916 -7.9868868 -7.3824156 -10.424072 -235.35894 0 935100 -235.35898 -235.35898 -3.9893433 -6.3043543 -9.0840037 3.4203281 -235.35898 0 935200 -235.35901 -235.35901 2.9607189 3.938209 5.1308253 -0.18687772 -235.35901 0 935300 -235.35904 -235.35904 -5.9131619 -5.4885186 -5.0576532 -7.1933139 -235.35904 0 935400 -235.35906 -235.35906 -2.5512377 -4.147359 -6.0922504 2.5858963 -235.35906 0 935500 -235.35908 -235.35908 2.2694789 3.0801538 4.0812986 -0.35301573 -235.35908 0 935600 -235.3591 -235.3591 -4.4219229 -4.0419477 -3.6401459 -5.5836753 -235.3591 0 935700 -235.35911 -235.35911 -1.8361822 -3.0365596 -4.5121316 2.0401447 -235.35911 0 935800 -235.35912 -235.35912 2.1291309 2.781771 3.597987 0.0076347102 -235.35912 0 935900 -235.35913 -235.35913 -3.5018903 -3.154079 -2.7765528 -4.5750389 -235.35913 0 936000 -235.35914 -235.35914 -1.5050445 -2.5358159 -3.8092167 1.829899 -235.35914 0 936100 -235.35915 -235.35915 2.2873444 2.802872 3.4584946 0.60066655 -235.35915 0 936200 -235.35916 -235.35916 -2.8304095 -2.4808158 -2.0904925 -3.9199202 -235.35916 0 936300 -235.35917 -235.35917 -1.3103214 -2.2008352 -3.3059734 1.5758443 -235.35917 0 936400 -235.35926 -235.35926 -7.5908521 -1.8779193 5.2140341 -26.108671 -235.35926 0 936500 -235.35931 -235.35931 3.6201394 4.6733147 5.8040936 0.38300998 -235.35931 0 936600 -235.35931 -235.35931 0.15353296 0.076998785 0.16265063 0.22094946 -235.35931 0 936700 -235.35931 -235.35931 -0.01526219 -0.095418613 0.1277652 -0.078133154 -235.35931 0 936800 -235.35931 -235.35931 -0.22379552 -0.23237575 -0.15381866 -0.28519214 -235.35931 0 936900 -235.35931 -235.35931 -0.043535689 -0.029159005 -0.091667114 -0.0097809489 -235.35931 0 937000 -235.35931 -235.35931 -0.035319424 -0.040711494 -0.011636161 -0.053610618 -235.35931 0 937100 -235.35931 -235.35931 0.027647669 0.027269618 0.027430456 0.028242932 -235.35931 0 937200 -235.35931 -235.35931 3.7565943e-05 5.2298831e-05 0.0001890194 -0.0001286204 -235.35931 0 937300 -235.35931 -235.35931 3.8064423e-06 1.1791063e-05 -9.5251973e-06 9.1534611e-06 -235.35931 0 937400 -235.35931 -235.35931 -1.8753748e-07 -1.2155101e-07 -2.2188945e-07 -2.1917197e-07 -235.35931 0 937412 -235.35931 -235.35931 9.0284833e-08 1.4935466e-07 1.367433e-07 -1.5243458e-08 -235.35931 0 Loop time of 1.39714 on 1 procs for 2836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.355144942 -235.359314339 -235.359314339 Force two-norm initial, final = 0.58255 1.65916e-09 Force max component initial, final = 0.528238 3.34171e-10 Final line search alpha, max atom move = 0.5 1.67085e-10 Iterations, force evaluations = 2836 5672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60653 | 0.60653 | 0.60653 | 0.0 | 43.41 Neigh | 0.56727 | 0.56727 | 0.56727 | 0.0 | 40.60 Comm | 0.091099 | 0.091099 | 0.091099 | 0.0 | 6.52 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.03 Modify | 0.0021122 | 0.0021122 | 0.0021122 | 0.0 | 0.15 Other | | 0.1297 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3096 Dangerous builds = 2763 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937412 -235.37513 -235.37513 2.7242783 5.3401309 31.878924 -29.04622 -235.37513 0 937500 -235.37528 -235.37528 -10.427647 -9.6642249 -9.0274374 -12.59128 -235.37528 0 937600 -235.37532 -235.37532 -1.8568995 -3.2689359 -4.6941821 2.3924193 -235.37532 0 937700 -235.37533 -235.37533 1.1899768 -0.27287404 -1.735639 5.5784434 -235.37533 0 937800 -235.37534 -235.37534 -0.02634721 0.029137074 -0.11353065 0.0053519414 -235.37534 0 937900 -235.37534 -235.37534 -0.013956319 0.027443042 -0.020917881 -0.048394117 -235.37534 0 938000 -235.37534 -235.37534 -0.026694956 -0.013946405 -0.039891298 -0.026247165 -235.37534 0 938100 -235.37534 -235.37534 -0.012846604 0.0050869811 -0.027767593 -0.015859201 -235.37534 0 938200 -235.37534 -235.37534 0.00023752592 0.0013086338 -0.0076695109 0.0070734549 -235.37534 0 938243 -235.37534 -235.37534 -0.00019733338 -0.00082877926 0.0016335358 -0.0013967567 -235.37534 0 Loop time of 0.377954 on 1 procs for 831 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.375128161 -235.37533768 -235.37533768 Force two-norm initial, final = 0.0989855 9.03245e-06 Force max component initial, final = 0.0682308 3.49583e-06 Final line search alpha, max atom move = 1 3.49583e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20224 | 0.20224 | 0.20224 | 0.0 | 53.51 Neigh | 0.10723 | 0.10723 | 0.10723 | 0.0 | 28.37 Comm | 0.0227 | 0.0227 | 0.0227 | 0.0 | 6.01 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.04 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.19 Other | | 0.04494 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 494 Dangerous builds = 439 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938243 -235.3767 -235.3767 99.504576 57.582077 87.826569 153.10508 -235.3767 0 938300 -235.37737 -235.37737 -0.8621908 -0.76059457 -0.21532288 -1.610655 -235.37737 0 938400 -235.37742 -235.37742 1.6415021 1.3918675 1.2419934 2.2906453 -235.37742 0 938500 -235.37742 -235.37742 -1.0672258 -1.5667732 -0.88504903 -0.74985503 -235.37742 0 938600 -235.37742 -235.37742 -0.47229101 -0.29018703 -0.73087793 -0.39580807 -235.37742 0 938700 -235.37742 -235.37742 -0.034262836 -0.11382906 0.0032286771 0.0078118755 -235.37742 0 938766 -235.37742 -235.37742 4.6576649e-06 0.00012310889 -2.1685229e-05 -8.7450664e-05 -235.37742 0 Loop time of 0.190247 on 1 procs for 523 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 = -235.376700675 -235.377421222 -235.377421222 Force two-norm initial, final = 0.400618 3.47714e-07 Force max component initial, final = 0.327692 2.63595e-07 Final line search alpha, max atom move = 1 2.63595e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11905 | 0.11905 | 0.11905 | 0.0 | 62.58 Neigh | 0.033831 | 0.033831 | 0.033831 | 0.0 | 17.78 Comm | 0.010718 | 0.010718 | 0.010718 | 0.0 | 5.63 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.04 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.23 Other | | 0.02612 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 172 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938766 -235.36917 -235.36917 171.85454 103.32304 117.26914 294.97145 -235.36917 0 938800 -235.37197 -235.37197 -11.933657 -4.7898263 -1.8994198 -29.111725 -235.37197 0 938900 -235.37205 -235.37205 5.7005902 2.927922 1.8655292 12.308319 -235.37205 0 939000 -235.3721 -235.3721 -8.7929675 -10.58126 -11.219199 -4.5784429 -235.3721 0 939100 -235.37214 -235.37214 -3.5020635 -1.5432811 -0.79330806 -8.1696013 -235.37214 0 939200 -235.3724 -235.3724 1.5080278 0.81407049 0.5556956 3.1543174 -235.3724 0 939300 -235.37244 -235.37244 -0.026814048 0.075454034 1.1540904 -1.3099866 -235.37244 0 939400 -235.37244 -235.37244 -0.33594302 -0.38460248 0.095134633 -0.71836122 -235.37244 0 939500 -235.37244 -235.37244 -0.0039301196 0.0018684653 -0.015205469 0.0015466452 -235.37244 0 939600 -235.37244 -235.37244 0.0037770944 -0.0078395427 0.011941402 0.0072294241 -235.37244 0 939700 -235.37244 -235.37244 -0.050906046 -0.079232369 -0.02931745 -0.04416832 -235.37244 0 939800 -235.37244 -235.37244 -0.0091401027 -0.0047626295 -0.008124015 -0.014533663 -235.37244 0 939867 -235.37244 -235.37244 -0.0043177528 -0.0052595729 0.0032449525 -0.010938638 -235.37244 0 Loop time of 0.452325 on 1 procs for 1101 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.36917016 -235.372438048 -235.372438048 Force two-norm initial, final = 0.723972 2.74643e-05 Force max component initial, final = 0.631462 2.34137e-05 Final line search alpha, max atom move = 1 2.34137e-05 Iterations, force evaluations = 1101 2201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23558 | 0.23558 | 0.23558 | 0.0 | 52.08 Neigh | 0.13784 | 0.13784 | 0.13784 | 0.0 | 30.47 Comm | 0.027653 | 0.027653 | 0.027653 | 0.0 | 6.11 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.19 Other | | 0.05027 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 738 Dangerous builds = 650 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939867 -235.36264 -235.36264 178.65989 107.86871 124.28362 303.82733 -235.36264 0 939900 -235.36505 -235.36505 -15.852485 -14.313173 -13.820798 -19.423486 -235.36505 0 940000 -235.36517 -235.36517 -5.6113755 -10.821388 -12.032455 6.0197162 -235.36517 0 940100 -235.36525 -235.36525 4.0180705 6.3205626 6.853636 -1.1199871 -235.36525 0 940200 -235.36531 -235.36531 -8.1919424 -7.5138003 -7.2791808 -9.7828462 -235.36531 0 940300 -235.36547 -235.36547 -4.6952624 -5.6567295 -5.8356173 -2.5934405 -235.36547 0 940400 -235.36548 -235.36548 -1.6794474 -0.3908594 -0.088738574 -4.5587441 -235.36548 0 940500 -235.36549 -235.36549 2.6550334 1.7519364 1.5251048 4.6880589 -235.36549 0 940600 -235.3655 -235.3655 -2.565391 -3.2358974 -3.3659035 -1.0943722 -235.3655 0 940700 -235.36551 -235.36551 -0.87038518 0.29132387 0.56056244 -3.4630419 -235.36551 0 940800 -235.36559 -235.36559 -0.26093058 -0.1449476 -0.057513886 -0.58033025 -235.36559 0 940900 -235.36562 -235.36562 -0.48277219 -0.52408155 -0.35994474 -0.56429028 -235.36562 0 941000 -235.36563 -235.36563 -0.014678526 -0.038373217 -0.049709277 0.044046915 -235.36563 0 941100 -235.36563 -235.36563 0.24561724 0.1872669 0.28543111 0.2641537 -235.36563 0 941200 -235.36563 -235.36563 -0.0011673976 -0.00047719024 0.002211394 -0.0052363967 -235.36563 0 941300 -235.36563 -235.36563 5.4945957e-07 0.00029757792 4.6702066e-05 -0.00034263161 -235.36563 0 941343 -235.36563 -235.36563 4.8264101e-06 -9.9645288e-06 2.4022073e-05 4.2168591e-07 -235.36563 0 Loop time of 0.729615 on 1 procs for 1476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.362641844 -235.365628088 -235.365628088 Force two-norm initial, final = 0.7488 5.59137e-08 Force max component initial, final = 0.650663 5.14576e-08 Final line search alpha, max atom move = 1 5.14576e-08 Iterations, force evaluations = 1476 2951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32293 | 0.32293 | 0.32293 | 0.0 | 44.26 Neigh | 0.28881 | 0.28881 | 0.28881 | 0.0 | 39.58 Comm | 0.047524 | 0.047524 | 0.047524 | 0.0 | 6.51 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.03 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.15 Other | | 0.06901 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 1574 Dangerous builds = 1399 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941343 -235.35193 -235.35193 144.22701 75.593667 114.09093 242.99642 -235.35193 0 941400 -235.35331 -235.35331 4.3875353 4.0427602 3.979097 5.1407487 -235.35331 0 941500 -235.35339 -235.35339 -0.0035114577 -0.38683293 -0.16642776 0.54272632 -235.35339 0 941600 -235.35341 -235.35341 0.12156011 -1.6506986 1.3237551 0.69162379 -235.35341 0 941700 -235.35341 -235.35341 0.62902807 0.052279168 1.5832406 0.25156448 -235.35341 0 941800 -235.35341 -235.35341 -0.010526706 0.0018164803 -0.023684156 -0.009712444 -235.35341 0 941900 -235.35341 -235.35341 -0.024868203 -0.039672788 -0.0091813666 -0.025750455 -235.35341 0 942000 -235.35341 -235.35341 -0.0044678431 -0.0043946737 -0.0041451951 -0.0048636606 -235.35341 0 942100 -235.35341 -235.35341 0.0015946455 0.0021674835 0.00062014577 0.0019963074 -235.35341 0 942200 -235.35341 -235.35341 0.00015055745 0.00017536644 0.00013432586 0.00014198005 -235.35341 0 942300 -235.35341 -235.35341 2.6403174e-06 3.4626564e-06 1.6964624e-06 2.7618335e-06 -235.35341 0 942365 -235.35341 -235.35341 1.3749781e-08 -9.2851036e-10 2.4492782e-09 3.9728576e-08 -235.35341 0 Loop time of 0.310093 on 1 procs for 1022 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.351928478 -235.353414317 -235.353414317 Force two-norm initial, final = 0.60301 9.42816e-11 Force max component initial, final = 0.520584 8.51087e-11 Final line search alpha, max atom move = 1 8.51087e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20865 | 0.20865 | 0.20865 | 0.0 | 67.29 Neigh | 0.039621 | 0.039621 | 0.039621 | 0.0 | 12.78 Comm | 0.016624 | 0.016624 | 0.016624 | 0.0 | 5.36 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.05 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.23 Other | | 0.04433 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 214 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942365 -235.33117 -235.33117 102.10831 27.563706 89.475559 189.28567 -235.33117 0 942400 -235.33187 -235.33187 -4.7005104 -10.102511 -7.1601549 3.1611347 -235.33187 0 942500 -235.3319 -235.3319 2.5628044 4.4567413 4.2598726 -1.0282008 -235.3319 0 942600 -235.33193 -235.33193 -4.9912499 -4.3526626 -4.3621802 -6.2589068 -235.33193 0 942700 -235.33194 -235.33194 -1.8748972 -3.9826476 -3.7591932 2.1171492 -235.33194 0 942800 -235.33196 -235.33196 2.3070538 3.344764 3.2270991 0.34929834 -235.33196 0 942900 -235.33196 -235.33196 -2.9303761 -2.3158289 -2.3446989 -4.1306003 -235.33196 0 943000 -235.33197 -235.33197 -1.3414607 -2.7638087 -2.6119892 1.3514158 -235.33197 0 943100 -235.33202 -235.33202 -0.085133688 -0.58885035 -0.58483978 0.91828907 -235.33202 0 943200 -235.33203 -235.33203 -1.2549867 -1.360162 -0.99610026 -1.4086978 -235.33203 0 943300 -235.33204 -235.33204 -0.00050279243 -0.17084522 0.021171235 0.14816561 -235.33204 0 943400 -235.33204 -235.33204 0.058946744 0.063349385 0.063299953 0.050190893 -235.33204 0 943500 -235.33204 -235.33204 -0.0038302152 -0.0057525903 0.0057677536 -0.011505809 -235.33204 0 943513 -235.33204 -235.33204 0.00044811671 0.0012352374 0.00075794915 -0.00064883645 -235.33204 0 Loop time of 0.587298 on 1 procs for 1148 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 = -235.33117354 -235.332037834 -235.332037834 Force two-norm initial, final = 0.456924 8.06925e-06 Force max component initial, final = 0.405628 2.64837e-06 Final line search alpha, max atom move = 1 2.64837e-06 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25297 | 0.25297 | 0.25297 | 0.0 | 43.07 Neigh | 0.23924 | 0.23924 | 0.23924 | 0.0 | 40.74 Comm | 0.039466 | 0.039466 | 0.039466 | 0.0 | 6.72 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.15 Other | | 0.05457 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1268 Dangerous builds = 1120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943513 -235.3017 -235.3017 75.570105 -6.8008706 62.699885 170.8113 -235.3017 0 943600 -235.3024 -235.3024 4.1456464 1.3367006 2.0353642 9.0648745 -235.3024 0 943700 -235.30243 -235.30243 -5.4765947 -6.9484623 -6.5193787 -2.961943 -235.30243 0 943800 -235.30244 -235.30244 -2.0114495 -0.17257044 -0.62638411 -5.2353941 -235.30244 0 943900 -235.30245 -235.30245 2.6894536 1.4460728 1.746385 4.8759029 -235.30245 0 944000 -235.30246 -235.30246 -2.6081488 -3.4633187 -3.2195571 -1.1415705 -235.30246 0 944100 -235.30247 -235.30247 -0.68529325 0.75466362 0.39186458 -3.2024079 -235.30247 0 944200 -235.30252 -235.30252 -1.0788106 -2.032696 -1.7794344 0.57569861 -235.30252 0 944300 -235.30252 -235.30252 0.15910097 0.15259078 0.1483976 0.17631452 -235.30252 0 944400 -235.30252 -235.30252 -0.025325734 0.0072141543 -0.076632877 -0.0065584796 -235.30252 0 944500 -235.30252 -235.30252 0.13981669 0.15657841 0.14148081 0.12139086 -235.30252 0 944600 -235.30252 -235.30252 -0.0045661337 -0.0071968449 -0.0022604307 -0.0042411256 -235.30252 0 944667 -235.30252 -235.30252 0.0046206596 0.0058320894 0.0027433426 0.0052865469 -235.30252 0 Loop time of 0.539806 on 1 procs for 1154 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.301701175 -235.302522131 -235.302522131 Force two-norm initial, final = 0.395509 1.85579e-05 Force max component initial, final = 0.366107 1.25062e-05 Final line search alpha, max atom move = 1 1.25062e-05 Iterations, force evaluations = 1154 2307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24381 | 0.24381 | 0.24381 | 0.0 | 45.17 Neigh | 0.2073 | 0.2073 | 0.2073 | 0.0 | 38.40 Comm | 0.034686 | 0.034686 | 0.034686 | 0.0 | 6.43 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.16 Other | | 0.05299 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1098 Dangerous builds = 977 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944667 -235.27001 -235.27001 98.674943 26.272754 54.936215 214.81586 -235.27001 0 944700 -235.27129 -235.27129 5.0951024 0.076572103 1.7822873 13.426448 -235.27129 0 944800 -235.27136 -235.27136 -8.9209516 -11.571629 -10.637953 -4.553272 -235.27136 0 944900 -235.2714 -235.2714 -2.9928649 -0.47161417 -1.3036184 -7.2033622 -235.2714 0 945000 -235.27142 -235.27142 3.4661746 1.4977662 2.1403626 6.760395 -235.27142 0 945100 -235.27143 -235.27143 -4.5352655 -5.7733247 -5.3369595 -2.4955124 -235.27143 0 945200 -235.27145 -235.27145 -1.6765799 0.050986764 -0.51585364 -4.5648729 -235.27145 0 945300 -235.27146 -235.27146 2.6114169 1.3498445 1.7577698 4.7266365 -235.27146 0 945400 -235.27146 -235.27146 -2.5671949 -3.4585829 -3.1487371 -1.0942646 -235.27146 0 945500 -235.27147 -235.27147 -0.80374048 0.77202199 0.25279512 -3.4360385 -235.27147 0 945600 -235.2715 -235.2715 -16.079126 -27.635535 -23.693115 3.091271 -235.2715 0 945700 -235.27153 -235.27153 -0.35171186 -0.24788789 -0.3040506 -0.50319709 -235.27153 0 945800 -235.27154 -235.27154 -0.1471268 -0.18366118 -0.27294313 0.015223927 -235.27154 0 945900 -235.27154 -235.27154 0.034037809 0.15001945 -0.10631539 0.058409365 -235.27154 0 946000 -235.27154 -235.27154 -0.029527965 -0.013594418 -0.0012091913 -0.073780286 -235.27154 0 946100 -235.27154 -235.27154 -0.00083907582 -0.012427271 -0.0093452786 0.019255323 -235.27154 0 946200 -235.27154 -235.27154 0.0090967206 0.013912763 0.013776133 -0.00039873496 -235.27154 0 946300 -235.27154 -235.27154 -0.0010989469 -0.0011930861 -0.0010376786 -0.001066076 -235.27154 0 946400 -235.27154 -235.27154 0.00014090966 0.00010380489 6.4284852e-05 0.00025463925 -235.27154 0 946427 -235.27154 -235.27154 3.2358754e-06 6.5434857e-06 -2.191323e-07 3.3832727e-06 -235.27154 0 Loop time of 0.941327 on 1 procs for 1760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.270006581 -235.271542085 -235.271542085 Force two-norm initial, final = 0.48682 1.09665e-07 Force max component initial, final = 0.460486 4.33225e-08 Final line search alpha, max atom move = 0.5 2.16613e-08 Iterations, force evaluations = 1760 3519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42363 | 0.42363 | 0.42363 | 0.0 | 45.00 Neigh | 0.35919 | 0.35919 | 0.35919 | 0.0 | 38.16 Comm | 0.0606 | 0.0606 | 0.0606 | 0.0 | 6.44 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.03 Modify | 0.0015879 | 0.0015879 | 0.0015879 | 0.0 | 0.17 Other | | 0.09605 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1632 Dangerous builds = 1443 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946427 -235.24671 -235.24671 134.67894 93.860085 43.560335 266.61639 -235.24671 0 946500 -235.2489 -235.2489 -29.168322 -25.721742 -26.866289 -34.916933 -235.2489 0 946600 -235.24923 -235.24923 -8.3381305 -17.634654 -15.185591 7.8058533 -235.24923 0 946700 -235.24936 -235.24936 4.9288145 8.1585571 7.2965944 -0.66870791 -235.24936 0 946800 -235.24942 -235.24942 -8.3560904 -7.3650691 -7.6379061 -10.065296 -235.24942 0 946900 -235.24946 -235.24946 -3.3200641 -7.092494 -6.1533593 3.285661 -235.24946 0 947000 -235.24948 -235.24948 2.5624406 4.3582866 3.9083719 -0.57933663 -235.24948 0 947100 -235.2495 -235.2495 -4.8575636 -4.1518793 -4.3327285 -6.088083 -235.2495 0 947200 -235.24952 -235.24952 -1.9370385 -4.268884 -3.696068 2.1538367 -235.24952 0 947300 -235.24953 -235.24953 2.3184744 3.5474397 3.2452009 0.16278268 -235.24953 0 947400 -235.24954 -235.24954 -3.3380675 -2.7083244 -2.8657864 -4.4400918 -235.24954 0 947500 -235.24955 -235.24955 -1.4724065 -3.2946572 -2.8501431 1.7275809 -235.24955 0 947600 -235.24956 -235.24956 2.6923528 3.5268463 3.3237629 1.2264492 -235.24956 0 947700 -235.24957 -235.24957 -2.7400854 -1.9297121 -2.129373 -4.1611711 -235.24957 0 947800 -235.24957 -235.24957 -1.2930458 -2.7815429 -2.4201593 1.322565 -235.24957 0 947900 -235.24965 -235.24965 0.46020805 -0.157294 -3.5302309 5.0681491 -235.24965 0 948000 -235.24966 -235.24966 -0.68856247 -1.4533859 0.34281655 -0.95511807 -235.24966 0 948100 -235.24967 -235.24967 0.038199863 -0.0042855258 0.11947787 -0.00059275334 -235.24967 0 948168 -235.24967 -235.24967 0.0099785292 0.0065476056 0.011930395 0.011457587 -235.24967 0 Loop time of 1.10314 on 1 procs for 1741 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 = -235.246707107 -235.249665406 -235.249665406 Force two-norm initial, final = 0.624593 4.42592e-05 Force max component initial, final = 0.571633 2.55982e-05 Final line search alpha, max atom move = 1 2.55982e-05 Iterations, force evaluations = 1741 3482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42312 | 0.42312 | 0.42312 | 0.0 | 38.36 Neigh | 0.50684 | 0.50684 | 0.50684 | 0.0 | 45.95 Comm | 0.075369 | 0.075369 | 0.075369 | 0.0 | 6.83 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.03 Modify | 0.0015254 | 0.0015254 | 0.0015254 | 0.0 | 0.14 Other | | 0.096 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 2438 Dangerous builds = 2177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948168 -235.2414 -235.2414 121.30407 111.74828 27.735197 224.42873 -235.2414 0 948200 -235.24282 -235.24282 -14.224685 -3.9359684 -5.2479597 -33.490127 -235.24282 0 948300 -235.24316 -235.24316 10.007967 5.040021 4.9099668 20.073912 -235.24316 0 948400 -235.24326 -235.24326 -10.201244 -12.607525 -12.689133 -5.3070742 -235.24326 0 948500 -235.2433 -235.2433 -3.7290813 -1.2847522 -1.1901201 -8.7123716 -235.2433 0 948600 -235.24333 -235.24333 3.8682269 2.270582 2.1976616 7.1364372 -235.24333 0 948700 -235.24335 -235.24335 -4.80085 -5.8753611 -5.9170625 -2.6101264 -235.24335 0 948800 -235.24336 -235.24336 -1.7669422 -0.29595389 -0.22597994 -4.7788929 -235.24336 0 948900 -235.24337 -235.24337 2.7549894 1.6805226 1.6269366 4.9575091 -235.24337 0 949000 -235.24338 -235.24338 -2.697246 -3.4682206 -3.4997061 -1.1238112 -235.24338 0 949100 -235.24339 -235.24339 -0.81174236 0.49968346 0.56393918 -3.4988497 -235.24339 0 949200 -235.24343 -235.24343 -0.83624231 -0.35932246 -0.33354235 -1.8158621 -235.24343 0 949300 -235.24346 -235.24346 1.667095 1.6972182 2.176598 1.1274687 -235.24346 0 949400 -235.24346 -235.24346 0.11350662 0.0030824525 0.16696027 0.17047715 -235.24346 0 949500 -235.24346 -235.24346 -0.0015999732 -0.0014478457 -0.016047534 0.01269546 -235.24346 0 949600 -235.24346 -235.24346 0.00094389826 -0.0054793637 0.0057295317 0.0025815268 -235.24346 0 949700 -235.24346 -235.24346 5.8813551e-05 0.00068186541 -0.00014049045 -0.0003649343 -235.24346 0 949701 -235.24346 -235.24346 5.9378309e-06 9.05393e-05 -0.00040539422 0.00033266841 -235.24346 0 Loop time of 0.874299 on 1 procs for 1533 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 = -235.24139703 -235.243462895 -235.243462895 Force two-norm initial, final = 0.550501 1.16695e-06 Force max component initial, final = 0.481316 8.69984e-07 Final line search alpha, max atom move = 1 8.69984e-07 Iterations, force evaluations = 1533 3066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.367 | 0.367 | 0.367 | 0.0 | 41.98 Neigh | 0.36531 | 0.36531 | 0.36531 | 0.0 | 41.78 Comm | 0.058591 | 0.058591 | 0.058591 | 0.0 | 6.70 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.04 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.15 Other | | 0.08173 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1762 Dangerous builds = 1580 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949701 -235.24254 -235.24254 21.539108 7.80442 9.1919588 47.620946 -235.24254 0 949800 -235.24261 -235.24261 -0.24606888 -0.18156656 -0.21036323 -0.34627684 -235.24261 0 949900 -235.24262 -235.24262 -0.039922348 -0.10651423 -0.10828422 0.095031408 -235.24262 0 950000 -235.24262 -235.24262 -0.0016883044 -0.00018571789 -0.00035459468 -0.0045246006 -235.24262 0 950100 -235.24262 -235.24262 -0.0003990259 -0.00039765254 -0.00026446436 -0.00053496079 -235.24262 0 950120 -235.24262 -235.24262 0.00042371812 0.00041252783 0.00038800005 0.00047062648 -235.24262 0 Loop time of 0.156853 on 1 procs for 419 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 = -235.242543697 -235.242615791 -235.242615791 Force two-norm initial, final = 0.107031 1.59655e-06 Force max component initial, final = 0.102152 1.00948e-06 Final line search alpha, max atom move = 1 1.00948e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098408 | 0.098408 | 0.098408 | 0.0 | 62.74 Neigh | 0.026739 | 0.026739 | 0.026739 | 0.0 | 17.05 Comm | 0.0088851 | 0.0088851 | 0.0088851 | 0.0 | 5.66 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.04 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.24 Other | | 0.02238 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 116 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950120 -235.2424 -235.2424 5.0279467 1.6362147 2.1955031 11.252122 -235.2424 0 950200 -235.24241 -235.24241 0.052450176 0.078546129 -0.043938197 0.12274259 -235.24241 0 950300 -235.24241 -235.24241 0.069374691 -0.0098951585 0.062511328 0.1555079 -235.24241 0 950400 -235.24241 -235.24241 0.030394454 0.039269228 0.0049154975 0.046998636 -235.24241 0 950500 -235.24241 -235.24241 -0.12385777 -0.091995796 -0.1752658 -0.10431172 -235.24241 0 950545 -235.24241 -235.24241 -8.1195732e-05 0.0001693636 -0.00034032916 -7.2621633e-05 -235.24241 0 Loop time of 0.129823 on 1 procs for 425 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.242402722 -235.242406707 -235.242406707 Force two-norm initial, final = 0.0252247 1.35298e-06 Force max component initial, final = 0.0241378 7.30077e-07 Final line search alpha, max atom move = 0.5 3.65039e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097144 | 0.097144 | 0.097144 | 0.0 | 74.83 Neigh | 0.0042007 | 0.0042007 | 0.0042007 | 0.0 | 3.24 Comm | 0.0065126 | 0.0065126 | 0.0065126 | 0.0 | 5.02 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.04 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.27 Other | | 0.02157 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950545 -235.24283 -235.24283 -10.329622 -3.3373411 -4.4547635 -23.196761 -235.24283 0 950600 -235.24284 -235.24284 2.4338414 3.2703598 3.320297 0.71086743 -235.24284 0 950700 -235.24284 -235.24284 -0.096901834 -0.096500413 -0.056051262 -0.13815383 -235.24284 0 950800 -235.24284 -235.24284 -0.14450468 -0.2842884 -0.015173715 -0.13405193 -235.24284 0 950900 -235.24284 -235.24284 -0.055234289 0.046502757 -0.11657433 -0.09563129 -235.24284 0 951000 -235.24284 -235.24284 -0.0011007059 0.00021557333 -0.0037889603 0.00027126922 -235.24284 0 951100 -235.24284 -235.24284 -0.00057891176 -0.00059875895 -0.00060316352 -0.0005348128 -235.24284 0 951200 -235.24284 -235.24284 5.0989809e-07 1.3282937e-05 -1.9857021e-06 -9.7675406e-06 -235.24284 0 951264 -235.24284 -235.24284 -3.4274459e-09 -1.4076442e-08 1.5041215e-10 3.6436923e-09 -235.24284 0 Loop time of 0.24741 on 1 procs for 719 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 = -235.242825942 -235.242843191 -235.242843191 Force two-norm initial, final = 0.0519626 5.31145e-09 Force max component initial, final = 0.0497616 1.26075e-09 Final line search alpha, max atom move = 0.5 6.30376e-10 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16126 | 0.16126 | 0.16126 | 0.0 | 65.18 Neigh | 0.036504 | 0.036504 | 0.036504 | 0.0 | 14.75 Comm | 0.013486 | 0.013486 | 0.013486 | 0.0 | 5.45 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.04 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.24 Other | | 0.03546 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 174 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951264 -235.24402 -235.24402 -37.08899 -23.553728 -11.504088 -76.209154 -235.24402 0 951300 -235.24411 -235.24411 -9.2253681 -3.5561073 -3.6703129 -20.449684 -235.24411 0 951400 -235.2442 -235.2442 6.4867319 4.7738175 4.8736681 9.8127102 -235.2442 0 951500 -235.24423 -235.24423 -3.9253929 -4.8762963 -4.8143178 -2.0855645 -235.24423 0 951600 -235.24423 -235.24423 -0.71632368 0.61042682 0.53607253 -3.2954704 -235.24423 0 951700 -235.24426 -235.24426 0.049514517 0.12426998 0.36360345 -0.33932988 -235.24426 0 951800 -235.24426 -235.24426 0.0085538033 0.0047963671 -0.0041841907 0.025049234 -235.24426 0 951900 -235.24426 -235.24426 0.026251386 0.0056924354 0.047404811 0.025656913 -235.24426 0 952000 -235.24426 -235.24426 0.0088975715 0.022461422 0.0028260861 0.0014052061 -235.24426 0 952100 -235.24426 -235.24426 0.010700606 0.013472059 0.020138835 -0.0015090766 -235.24426 0 952200 -235.24426 -235.24426 0.018822168 0.0064627249 0.038452346 0.011551434 -235.24426 0 952300 -235.24426 -235.24426 0.012568045 0.0075251246 0.0098752896 0.020303721 -235.24426 0 952400 -235.24426 -235.24426 0.010519653 0.010772208 0.014508641 0.0062781091 -235.24426 0 952500 -235.24426 -235.24426 -0.00011617289 -0.0030140728 -0.00043085918 0.0030964133 -235.24426 0 952600 -235.24426 -235.24426 -0.00012777234 -5.3464263e-05 -7.5733592e-05 -0.00025411915 -235.24426 0 952615 -235.24426 -235.24426 5.2905737e-05 -6.5232551e-05 -3.2827381e-06 0.0002272325 -235.24426 0 Loop time of 0.533161 on 1 procs for 1351 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.244020682 -235.244258353 -235.244258353 Force two-norm initial, final = 0.175763 1.16223e-06 Force max component initial, final = 0.163481 4.87485e-07 Final line search alpha, max atom move = 1 4.87485e-07 Iterations, force evaluations = 1351 2701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30058 | 0.30058 | 0.30058 | 0.0 | 56.38 Neigh | 0.13316 | 0.13316 | 0.13316 | 0.0 | 24.97 Comm | 0.03147 | 0.03147 | 0.03147 | 0.0 | 5.90 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.04 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.20 Other | | 0.06669 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 669 Dangerous builds = 623 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952615 -235.25288 -235.25288 -122.27671 -112.17836 -23.133768 -231.518 -235.25288 0 952700 -235.25455 -235.25455 15.647252 28.18147 25.135631 -6.3753443 -235.25455 0 952800 -235.25512 -235.25512 -20.74773 -17.791728 -18.463922 -25.987539 -235.25512 0 952900 -235.25531 -235.25531 -5.4450996 -12.559556 -10.512377 6.7366343 -235.25531 0 953000 -235.25539 -235.25539 3.5110881 6.5230829 5.6632712 -1.6530897 -235.25539 0 953100 -235.25544 -235.25544 -7.0762204 -6.1043259 -6.3633858 -8.7609495 -235.25544 0 953200 -235.25547 -235.25547 -2.4796931 -5.7416648 -4.7751872 3.0777726 -235.25547 0 953300 -235.25549 -235.25549 2.2776305 4.0800321 3.545618 -0.79275856 -235.25549 0 953400 -235.25554 -235.25554 -2.9038678 -2.210244 -2.4112305 -4.090129 -235.25554 0 953500 -235.25555 -235.25555 -1.3704643 -3.0566245 -2.5508704 1.496102 -235.25555 0 953600 -235.25555 -235.25555 2.9633792 3.6534018 3.4417546 1.7949812 -235.25555 0 953700 -235.25561 -235.25561 0.41676631 1.6093726 1.2236766 -1.5827502 -235.25561 0 953800 -235.25565 -235.25565 -0.036615686 1.3671609 -0.94094797 -0.53605994 -235.25565 0 953900 -235.25565 -235.25565 0.32496981 0.32162482 0.31010172 0.34318289 -235.25565 0 954000 -235.25565 -235.25565 0.093218818 0.1115378 0.048547291 0.11957136 -235.25565 0 954100 -235.25565 -235.25565 -0.095914078 -0.070077883 -0.076745506 -0.14091885 -235.25565 0 954200 -235.25565 -235.25565 -0.0050414977 -0.0096541881 -0.01624736 0.010777055 -235.25565 0 954205 -235.25565 -235.25565 0.0046444885 -0.0021857555 0.011803739 0.0043154818 -235.25565 0 Loop time of 0.876385 on 1 procs for 1590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.252875944 -235.25564805 -235.25564805 Force two-norm initial, final = 0.563894 3.56098e-05 Force max component initial, final = 0.496607 2.52982e-05 Final line search alpha, max atom move = 1 2.52982e-05 Iterations, force evaluations = 1590 3180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35617 | 0.35617 | 0.35617 | 0.0 | 40.64 Neigh | 0.38024 | 0.38024 | 0.38024 | 0.0 | 43.39 Comm | 0.058416 | 0.058416 | 0.058416 | 0.0 | 6.67 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.03 Modify | 0.0013075 | 0.0013075 | 0.0013075 | 0.0 | 0.15 Other | | 0.08002 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1863 Dangerous builds = 1670 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954205 -235.27948 -235.27948 -122.0423 -81.495142 -35.653794 -248.97795 -235.27948 0 954300 -235.28122 -235.28122 -32.342851 -27.776081 -28.816426 -40.436046 -235.28122 0 954400 -235.28163 -235.28163 -7.3071371 -16.995608 -13.990953 9.0651491 -235.28163 0 954500 -235.28177 -235.28177 4.5684227 8.1852233 7.0407163 -1.5206716 -235.28177 0 954600 -235.28183 -235.28183 -7.535023 -6.4668059 -6.7440326 -9.3942305 -235.28183 0 954700 -235.28186 -235.28186 -2.8042741 -6.3642352 -5.2348956 3.1863084 -235.28186 0 954800 -235.28188 -235.28188 2.3296195 4.1854539 3.5861757 -0.78277112 -235.28188 0 954900 -235.2819 -235.2819 -4.4458687 -3.6992281 -3.9031485 -5.7352297 -235.2819 0 955000 -235.28202 -235.28202 -4.3737868 -4.7366617 -4.8463276 -3.538371 -235.28202 0 955100 -235.28204 -235.28204 -2.0297417 -2.6090682 -0.085160282 -3.3949965 -235.28204 0 955200 -235.28204 -235.28204 1.2199334 0.30497759 2.2402856 1.114537 -235.28204 0 955300 -235.28204 -235.28204 0.51340709 0.50055352 0.62880728 0.41086046 -235.28204 0 955368 -235.28204 -235.28204 0.015054523 0.014480456 0.019107262 0.01157585 -235.28204 0 Loop time of 0.601649 on 1 procs for 1163 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.279477218 -235.282038894 -235.282038894 Force two-norm initial, final = 0.577384 5.81812e-05 Force max component initial, final = 0.533908 4.09497e-05 Final line search alpha, max atom move = 1 4.09497e-05 Iterations, force evaluations = 1163 2325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25805 | 0.25805 | 0.25805 | 0.0 | 42.89 Neigh | 0.24675 | 0.24675 | 0.24675 | 0.0 | 41.01 Comm | 0.039354 | 0.039354 | 0.039354 | 0.0 | 6.54 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.14 Other | | 0.05646 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1308 Dangerous builds = 1157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955368 -235.31238 -235.31238 -83.315552 -13.647556 -47.180887 -189.11821 -235.31238 0 955400 -235.31286 -235.31286 -37.337507 -47.943691 -45.570366 -18.498464 -235.31286 0 955500 -235.3134 -235.3134 -7.213693 -6.4259141 -6.522823 -8.6923419 -235.3134 0 955600 -235.31343 -235.31343 -2.1220059 -5.0260859 -4.4364131 3.0964813 -235.31343 0 955700 -235.31345 -235.31345 2.2854088 3.8675594 3.5282686 -0.53960167 -235.31345 0 955800 -235.31347 -235.31347 -3.2300008 -2.6050823 -2.7027865 -4.3821335 -235.31347 0 955900 -235.31348 -235.31348 -1.3638501 -3.0214149 -2.6817635 1.611628 -235.31348 0 956000 -235.31349 -235.31349 2.7940164 3.4829922 3.3191226 1.5799343 -235.31349 0 956100 -235.31354 -235.31354 0.84358935 1.3251921 1.2986137 -0.093037805 -235.31354 0 956200 -235.31355 -235.31355 -0.55597409 -0.70926508 -0.14417931 -0.81447788 -235.31355 0 956300 -235.31355 -235.31355 0.18986621 0.22608862 0.16256947 0.18094054 -235.31355 0 956400 -235.31355 -235.31355 0.020613528 0.0014186625 0.025179999 0.035241923 -235.31355 0 956500 -235.31355 -235.31355 0.099704281 0.12900587 0.11930717 0.050799803 -235.31355 0 956600 -235.31355 -235.31355 0.018045369 0.018406977 0.032657744 0.0030713844 -235.31355 0 956700 -235.31355 -235.31355 0.018752725 0.021153582 0.015839478 0.019265114 -235.31355 0 956767 -235.31355 -235.31355 -0.019485964 -0.03684192 -0.0031840062 -0.018431965 -235.31355 0 Loop time of 0.693727 on 1 procs for 1399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.3123811 -235.313551107 -235.313551107 Force two-norm initial, final = 0.425702 9.71242e-05 Force max component initial, final = 0.405444 7.89532e-05 Final line search alpha, max atom move = 1 7.89532e-05 Iterations, force evaluations = 1399 2798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31497 | 0.31497 | 0.31497 | 0.0 | 45.40 Neigh | 0.26226 | 0.26226 | 0.26226 | 0.0 | 37.80 Comm | 0.04477 | 0.04477 | 0.04477 | 0.0 | 6.45 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.16 Other | | 0.07038 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1265 Dangerous builds = 1146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956767 -235.33996 -235.33996 -78.910007 -6.4658635 -66.871236 -163.39292 -235.33996 0 956800 -235.34025 -235.34025 -8.9929826 -22.039872 -21.502327 16.563251 -235.34025 0 956900 -235.34067 -235.34067 -5.1021119 -11.292541 -8.4577889 4.4439941 -235.34067 0 957000 -235.34069 -235.34069 4.7703301 4.1784821 5.145309 4.9871992 -235.34069 0 957100 -235.34069 -235.34069 0.57436679 1.0356032 0.098018135 0.58947904 -235.34069 0 957200 -235.3407 -235.3407 0.15720096 0.46670868 0.10016679 -0.095272582 -235.3407 0 957300 -235.3407 -235.3407 0.013457907 0.021638433 0.0095338789 0.0092014098 -235.3407 0 957400 -235.3407 -235.3407 0.00600433 0.012739967 0.0029513222 0.002321701 -235.3407 0 957500 -235.3407 -235.3407 0.006026132 -0.003688164 0.0071607235 0.014605836 -235.3407 0 957600 -235.3407 -235.3407 0.0030885526 0.0032708498 0.0021956458 0.0037991623 -235.3407 0 957700 -235.3407 -235.3407 9.9921064e-07 2.784055e-06 -3.9489126e-06 4.1624895e-06 -235.3407 0 957756 -235.3407 -235.3407 3.1070668e-06 3.9660677e-06 2.1403022e-06 3.2148305e-06 -235.3407 0 Loop time of 0.300734 on 1 procs for 989 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.339957616 -235.340697385 -235.340697385 Force two-norm initial, final = 0.382968 1.19714e-08 Force max component initial, final = 0.350238 8.49713e-09 Final line search alpha, max atom move = 1 8.49713e-09 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19865 | 0.19865 | 0.19865 | 0.0 | 66.06 Neigh | 0.042284 | 0.042284 | 0.042284 | 0.0 | 14.06 Comm | 0.016337 | 0.016337 | 0.016337 | 0.0 | 5.43 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.04 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.24 Other | | 0.04262 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 234 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957756 -235.35778 -235.35778 -109.64339 -47.067949 -94.549768 -187.31246 -235.35778 0 957800 -235.35815 -235.35815 8.104728 15.271115 15.966247 -6.9231775 -235.35815 0 957900 -235.35852 -235.35852 10.365263 11.508608 11.523523 8.0636585 -235.35852 0 958000 -235.35865 -235.35865 -0.60432582 -1.4075398 -1.5131632 1.1077255 -235.35865 0 958100 -235.35867 -235.35867 -0.3844857 0.97954679 -2.3556879 0.22268404 -235.35867 0 958200 -235.35867 -235.35867 0.034362942 0.052339596 0.024633438 0.026115791 -235.35867 0 958300 -235.35867 -235.35867 0.050891167 0.054760895 0.088754343 0.0091582644 -235.35867 0 958400 -235.35867 -235.35867 0.030831401 -0.0089098559 0.11811097 -0.016706907 -235.35867 0 958500 -235.35867 -235.35867 0.022120536 -0.015686774 0.036717986 0.045330396 -235.35867 0 958600 -235.35867 -235.35867 0.012626053 0.014922334 0.010770746 0.012185078 -235.35867 0 958700 -235.35867 -235.35867 0.010737252 0.012602877 0.005547643 0.014061237 -235.35867 0 958800 -235.35867 -235.35867 0.0058709344 -0.0026876624 0.013991148 0.0063093176 -235.35867 0 958860 -235.35867 -235.35867 3.2675616e-05 -2.2813518e-05 0.00023346657 -0.0001126262 -235.35867 0 Loop time of 0.391492 on 1 procs for 1104 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 = -235.357783986 -235.358669312 -235.358669312 Force two-norm initial, final = 0.464352 7.50089e-07 Force max component initial, final = 0.401452 5.00368e-07 Final line search alpha, max atom move = 1 5.00368e-07 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23666 | 0.23666 | 0.23666 | 0.0 | 60.45 Neigh | 0.08122 | 0.08122 | 0.08122 | 0.0 | 20.75 Comm | 0.022057 | 0.022057 | 0.022057 | 0.0 | 5.63 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.04 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.22 Other | | 0.05055 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 434 Dangerous builds = 376 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958860 -235.36677 -235.36677 -146.11779 -89.669482 -117.34237 -231.34154 -235.36677 0 958900 -235.36791 -235.36791 -96.337175 -126.18791 -132.74228 -30.081336 -235.36791 0 959000 -235.36813 -235.36813 -3.1481887 -6.4459486 -7.2843298 4.2857124 -235.36813 0 959100 -235.36816 -235.36816 2.6292126 4.4390075 4.8810261 -1.4323957 -235.36816 0 959200 -235.36819 -235.36819 -5.7333015 -5.1125267 -4.9166508 -7.1707271 -235.36819 0 959300 -235.36821 -235.36821 -1.9463512 -3.9753405 -4.5002231 2.6365101 -235.36821 0 959400 -235.36823 -235.36823 2.2367685 3.4386928 3.7351496 -0.46353679 -235.36823 0 959500 -235.36824 -235.36824 -4.0054445 -3.4784058 -3.3146944 -5.2232335 -235.36824 0 959600 -235.36826 -235.36826 -1.6693115 -3.2318944 -3.6381248 1.8620847 -235.36826 0 959700 -235.36827 -235.36827 2.3261758 3.1418376 3.3396584 0.4970314 -235.36827 0 959800 -235.36827 -235.36827 -2.8559677 -2.356325 -2.205621 -4.0059572 -235.36827 0 959900 -235.36828 -235.36828 -1.292983 -2.549165 -2.8778411 1.5480572 -235.36828 0 960000 -235.36838 -235.36838 -1.11344 -1.7338022 -2.0618441 0.45532652 -235.36838 0 960100 -235.36839 -235.36839 -0.15246575 -0.24504983 -0.1650328 -0.04731463 -235.36839 0 960200 -235.36839 -235.36839 -0.62758501 -0.44361208 -1.0334761 -0.40566687 -235.36839 0 960300 -235.36839 -235.36839 -0.0060533789 -0.055195446 0.0023161636 0.034719146 -235.36839 0 960400 -235.36839 -235.36839 -0.011384798 -0.030209758 -0.014021135 0.010076499 -235.36839 0 960492 -235.36839 -235.36839 -0.0030271832 -0.0039591354 0.0024481205 -0.0075705347 -235.36839 0 Loop time of 0.815199 on 1 procs for 1632 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 = -235.36676924 -235.368388867 -235.368388867 Force two-norm initial, final = 0.592538 2.51241e-05 Force max component initial, final = 0.495709 1.62224e-05 Final line search alpha, max atom move = 1 1.62224e-05 Iterations, force evaluations = 1632 3264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34749 | 0.34749 | 0.34749 | 0.0 | 42.63 Neigh | 0.33573 | 0.33573 | 0.33573 | 0.0 | 41.18 Comm | 0.055199 | 0.055199 | 0.055199 | 0.0 | 6.77 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.03 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.15 Other | | 0.07532 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1912 Dangerous builds = 1736 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960492 -235.37153 -235.37153 -166.48946 -110.82159 -120.86105 -267.78573 -235.37153 0 960500 -235.372 -235.372 -102.34662 -137.58219 -146.53635 -22.921325 -235.372 0 960600 -235.37395 -235.37395 -12.152087 -14.591016 -15.50629 -6.3589538 -235.37395 0 960700 -235.37403 -235.37403 -5.454019 -2.5879067 -1.4669762 -12.307174 -235.37403 0 960800 -235.37408 -235.37408 5.5912036 3.4950935 2.6513054 10.627212 -235.37408 0 960900 -235.37426 -235.37426 3.6381592 2.4870076 2.0014404 6.4260297 -235.37426 0 961000 -235.37427 -235.37427 -4.2534611 -5.0246202 -5.3347551 -2.4010082 -235.37427 0 961100 -235.37428 -235.37428 -1.5078158 -0.38963377 0.078097324 -4.211911 -235.37428 0 961200 -235.37429 -235.37429 2.7341648 1.9674067 1.6442635 4.5908243 -235.37429 0 961300 -235.3743 -235.3743 -2.4190589 -3.0070499 -3.2451951 -1.0049317 -235.3743 0 961400 -235.37431 -235.37431 -0.8324727 0.19713954 0.62526927 -3.3198269 -235.37431 0 961500 -235.3744 -235.3744 -2.5617593 -2.0762926 -1.8339462 -3.7750391 -235.3744 0 961600 -235.37442 -235.37442 -3.4107661 -4.3018394 -2.9938906 -2.9365682 -235.37442 0 961700 -235.37443 -235.37443 -0.15008247 -0.20589381 -0.12341822 -0.12093538 -235.37443 0 961800 -235.37443 -235.37443 0.0087292884 0.0051870159 -0.048255714 0.069256564 -235.37443 0 961900 -235.37443 -235.37443 0.11125504 0.19111416 0.091855288 0.05079566 -235.37443 0 962000 -235.37443 -235.37443 0.0064015558 0.0042596544 0.018183817 -0.0032388037 -235.37443 0 962100 -235.37443 -235.37443 0.016205488 0.0084949167 0.021595597 0.01852595 -235.37443 0 962166 -235.37443 -235.37443 0.0091830469 0.00047052682 0.0088191973 0.018259417 -235.37443 0 Loop time of 0.821615 on 1 procs for 1674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.37153192 -235.374426394 -235.374426394 Force two-norm initial, final = 0.679175 4.46415e-05 Force max component initial, final = 0.57362 3.91173e-05 Final line search alpha, max atom move = 1 3.91173e-05 Iterations, force evaluations = 1674 3348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36413 | 0.36413 | 0.36413 | 0.0 | 44.32 Neigh | 0.321 | 0.321 | 0.321 | 0.0 | 39.07 Comm | 0.054634 | 0.054634 | 0.054634 | 0.0 | 6.65 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.03 Modify | 0.0013294 | 0.0013294 | 0.0013294 | 0.0 | 0.16 Other | | 0.0803 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1713 Dangerous builds = 1535 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962166 -235.37569 -235.37569 -146.30187 -94.144902 -104.49385 -240.26685 -235.37569 0 962200 -235.37764 -235.37764 10.829729 17.927119 8.3686527 6.1934147 -235.37764 0 962300 -235.37798 -235.37798 -0.98073067 -1.6660383 -2.2063949 0.93024116 -235.37798 0 962400 -235.37802 -235.37802 2.1410501 2.7173248 0.36596226 3.3398632 -235.37802 0 962500 -235.37802 -235.37802 -0.046675073 0.014197382 0.17181904 -0.32604164 -235.37802 0 962600 -235.37802 -235.37802 -0.13740206 -0.058189825 -0.26504139 -0.088974963 -235.37802 0 962700 -235.37802 -235.37802 -0.060323903 -0.015408082 -0.10273364 -0.062829986 -235.37802 0 962800 -235.37802 -235.37802 -0.050841125 -0.064310571 -0.10105927 0.012846471 -235.37802 0 962900 -235.37802 -235.37802 -0.0033326988 -0.0037769252 -0.0022633828 -0.0039577884 -235.37802 0 963000 -235.37802 -235.37802 -0.0005747801 -0.00055043136 -0.00051232922 -0.0006615797 -235.37802 0 963100 -235.37802 -235.37802 4.3779015e-05 9.0291517e-05 -3.1061224e-05 7.2106753e-05 -235.37802 0 963200 -235.37802 -235.37802 -3.7857028e-09 -3.3718862e-07 1.230572e-07 2.0277431e-07 -235.37802 0 963264 -235.37802 -235.37802 -1.3069649e-08 -2.9064023e-08 3.2558305e-08 -4.270323e-08 -235.37802 0 Loop time of 0.315817 on 1 procs for 1098 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 = -235.375685156 -235.37802136 -235.37802136 Force two-norm initial, final = 0.602649 1.83572e-10 Force max component initial, final = 0.514472 9.1449e-11 Final line search alpha, max atom move = 0.5 4.57245e-11 Iterations, force evaluations = 1098 2195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20799 | 0.20799 | 0.20799 | 0.0 | 65.86 Neigh | 0.04487 | 0.04487 | 0.04487 | 0.0 | 14.21 Comm | 0.017503 | 0.017503 | 0.017503 | 0.0 | 5.54 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.04 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.23 Other | | 0.0446 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 265 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963264 -235.37112 -235.37112 -66.855878 -40.52535 -70.078393 -89.96389 -235.37112 0 963300 -235.37125 -235.37125 -1.5457482 -4.568168 -7.3001645 7.2310878 -235.37125 0 963400 -235.37131 -235.37131 -0.4633041 -0.27974336 -0.48052121 -0.62964773 -235.37131 0 963500 -235.37131 -235.37131 -0.01583004 -0.069291682 0.051668442 -0.029866881 -235.37131 0 963600 -235.37131 -235.37131 0.042263679 0.07824639 0.015557137 0.032987509 -235.37131 0 963700 -235.37131 -235.37131 -0.00022709552 -0.00019369419 -0.00026150283 -0.00022608955 -235.37131 0 963800 -235.37131 -235.37131 -3.2357588e-05 -3.0163158e-05 -3.8926675e-05 -2.7982931e-05 -235.37131 0 963804 -235.37131 -235.37131 -2.218396e-05 -8.9109843e-05 -1.3376779e-05 3.5934741e-05 -235.37131 0 Loop time of 0.166046 on 1 procs for 540 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.371115734 -235.371311231 -235.371311231 Force two-norm initial, final = 0.259993 2.08557e-07 Force max component initial, final = 0.192572 1.90692e-07 Final line search alpha, max atom move = 1 1.90692e-07 Iterations, force evaluations = 540 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10344 | 0.10344 | 0.10344 | 0.0 | 62.29 Neigh | 0.029929 | 0.029929 | 0.029929 | 0.0 | 18.02 Comm | 0.0095305 | 0.0095305 | 0.0095305 | 0.0 | 5.74 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.04 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.23 Other | | 0.02269 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 162 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963804 -235.35004 -235.35004 30.261548 5.6574168 -8.0171204 93.144347 -235.35004 0 963900 -235.3507 -235.3507 -10.590331 -12.103252 -14.094902 -5.5728406 -235.3507 0 964000 -235.35074 -235.35074 -2.5649177 -1.4343147 -0.042994047 -6.2174443 -235.35074 0 964100 -235.35076 -235.35076 2.8537708 2.0326047 1.0681786 5.4605293 -235.35076 0 964200 -235.35081 -235.35081 -2.7679434 -4.0114406 -6.4900126 2.1976229 -235.35081 0 964300 -235.35082 -235.35082 0.06451643 0.4010746 1.6437517 -1.851277 -235.35082 0 964400 -235.35082 -235.35082 -0.10638582 -0.13422448 -0.099689623 -0.085243344 -235.35082 0 964500 -235.35082 -235.35082 -0.017835087 -0.081829824 -0.0032564878 0.031581051 -235.35082 0 964600 -235.35082 -235.35082 3.8120437e-05 -0.00011152509 2.0389987e-06 0.00022384741 -235.35082 0 964660 -235.35082 -235.35082 1.7528821e-05 7.7891144e-06 7.4142584e-05 -2.9345236e-05 -235.35082 0 Loop time of 0.348685 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.350043917 -235.350820093 -235.350820093 Force two-norm initial, final = 0.209125 1.7947e-07 Force max component initial, final = 0.199352 1.58707e-07 Final line search alpha, max atom move = 1 1.58707e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16957 | 0.16957 | 0.16957 | 0.0 | 48.63 Neigh | 0.11893 | 0.11893 | 0.11893 | 0.0 | 34.11 Comm | 0.022429 | 0.022429 | 0.022429 | 0.0 | 6.43 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.17 Other | | 0.03707 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 661 Dangerous builds = 582 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964660 -235.32164 -235.32164 180.9881 102.58289 111.94929 328.43213 -235.32164 0 964700 -235.32757 -235.32757 -0.28710597 -2.9072657 -4.6304045 6.6763523 -235.32757 0 964800 -235.32782 -235.32782 3.3568711 4.6575348 5.6276602 -0.21458165 -235.32782 0 964900 -235.32785 -235.32785 -6.0836585 -5.6205351 -5.3338763 -7.2965642 -235.32785 0 965000 -235.32788 -235.32788 -2.5242948 -4.3647953 -5.767362 2.559273 -235.32788 0 965100 -235.32797 -235.32797 -1.9065268 -0.8169748 -0.015478083 -4.8871274 -235.32797 0 965200 -235.32798 -235.32798 2.7293297 1.8287643 1.1868432 5.1723816 -235.32798 0 965300 -235.32799 -235.32799 -3.70016 -4.3392478 -4.8386476 -1.9225847 -235.32799 0 965400 -235.328 -235.328 -1.4938466 -0.52167947 0.18541632 -4.1452765 -235.328 0 965500 -235.32801 -235.32801 2.7308364 1.9503389 1.3977422 4.844428 -235.32801 0 965600 -235.32802 -235.32802 -3.1729918 -3.7779363 -4.2474532 -1.4935858 -235.32802 0 965700 -235.32803 -235.32803 -1.250179 -0.32267861 0.34983273 -3.7776912 -235.32803 0 965800 -235.32804 -235.32804 2.5941459 1.8677619 1.3555335 4.5591423 -235.32804 0 965900 -235.32804 -235.32804 -2.7111115 -3.2761313 -3.7115381 -1.1456651 -235.32804 0 966000 -235.32805 -235.32805 -1.0312472 -0.11879897 0.54202587 -3.5169686 -235.32805 0 966100 -235.32806 -235.32806 5.974442 2.7161965 0.37780037 14.829329 -235.32806 0 966200 -235.32825 -235.32825 -0.25638685 -0.336658 -0.097304793 -0.33519777 -235.32825 0 966300 -235.32825 -235.32825 -0.21008824 -0.20968079 -0.15450707 -0.26607686 -235.32825 0 966400 -235.32825 -235.32825 0.056587376 -0.070299364 0.29935054 -0.05928905 -235.32825 0 966500 -235.32825 -235.32825 -0.0005207695 -0.0036432891 0.00083641931 0.0012445613 -235.32825 0 966600 -235.32825 -235.32825 -0.00077056419 -0.0042055823 -0.0036576764 0.0055515662 -235.32825 0 966700 -235.32825 -235.32825 -0.00076670107 -0.0020679523 -0.00019495999 -3.7190878e-05 -235.32825 0 966781 -235.32825 -235.32825 -5.6373181e-05 -5.3149071e-05 -0.00070744622 0.00059147575 -235.32825 0 Loop time of 1.06668 on 1 procs for 2121 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 = -235.321640998 -235.328248382 -235.328248382 Force two-norm initial, final = 0.787827 2.53729e-06 Force max component initial, final = 0.702994 1.51488e-06 Final line search alpha, max atom move = 1 1.51488e-06 Iterations, force evaluations = 2121 4242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45189 | 0.45189 | 0.45189 | 0.0 | 42.36 Neigh | 0.44185 | 0.44185 | 0.44185 | 0.0 | 41.42 Comm | 0.071362 | 0.071362 | 0.071362 | 0.0 | 6.69 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.03 Modify | 0.00161 | 0.00161 | 0.00161 | 0.0 | 0.15 Other | | 0.09965 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2468 Dangerous builds = 2194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966781 -235.30958 -235.30958 237.51987 133.31422 171.25993 407.98546 -235.30958 0 966800 -235.31596 -235.31596 -23.396369 -49.282772 36.268512 -57.174847 -235.31596 0 966900 -235.31608 -235.31608 -4.6635069 -8.7053259 -9.9545603 4.6693656 -235.31608 0 967000 -235.31614 -235.31614 3.751147 5.6455049 6.2360683 -0.62813241 -235.31614 0 967100 -235.31618 -235.31618 -7.9630743 -7.2874906 -7.1204754 -9.4812568 -235.31618 0 967200 -235.31622 -235.31622 -3.5197713 -6.6032995 -7.5451986 3.5891843 -235.31622 0 967300 -235.31626 -235.31626 2.9281301 4.4398358 4.9052947 -0.56074037 -235.31626 0 967400 -235.31629 -235.31629 -6.3856987 -5.8320753 -5.6967542 -7.6282666 -235.31629 0 967500 -235.31631 -235.31631 -2.658004 -5.1035198 -5.8440735 2.9735813 -235.31631 0 967600 -235.31633 -235.31633 2.4543385 3.792999 4.2016725 -0.63165603 -235.31633 0 967700 -235.31635 -235.31635 -5.1863755 -4.6568903 -4.5242145 -6.3780216 -235.31635 0 967800 -235.31637 -235.31637 -2.0362078 -4.0062405 -4.5990919 2.496709 -235.31637 0 967900 -235.31639 -235.31639 2.3036936 3.4711094 3.8264347 -0.38646323 -235.31639 0 968000 -235.3164 -235.3164 -4.4345678 -3.9264112 -3.7971661 -5.5801261 -235.3164 0 968100 -235.31642 -235.31642 -1.8982113 -3.6472192 -4.1714903 2.1240755 -235.31642 0 968200 -235.31643 -235.31643 2.3037731 3.2805315 3.5783047 0.052483185 -235.31643 0 968300 -235.31644 -235.31644 -3.8384941 -3.3528105 -3.2280718 -4.9345999 -235.31644 0 968400 -235.31645 -235.31645 -1.7058187 -3.2868043 -3.7589047 1.9282528 -235.31645 0 968500 -235.31647 -235.31647 2.3697837 3.200874 3.4552992 0.45317791 -235.31647 0 968600 -235.31647 -235.31647 -3.233928 -2.7617166 -2.6386147 -4.3014529 -235.31647 0 968700 -235.31648 -235.31648 -1.451186 -2.8923367 -3.3209357 1.8597142 -235.31648 0 968800 -235.31649 -235.31649 2.5196102 3.2371787 3.458479 0.86317307 -235.31649 0 968900 -235.3165 -235.3165 -2.9576517 -2.4708369 -2.3425482 -4.0595702 -235.3165 0 969000 -235.31651 -235.31651 -1.3466101 -2.6576905 -3.0468116 1.6646716 -235.31651 0 969100 -235.31652 -235.31652 2.7377827 3.3454196 3.5352226 1.3327058 -235.31652 0 969200 -235.31652 -235.31652 -2.7273373 -2.153778 -1.9994491 -4.0287848 -235.31652 0 969300 -235.31653 -235.31653 -1.3479442 -2.5193754 -2.8670346 1.3425774 -235.31653 0 969400 -235.31654 -235.31654 2.9545542 3.4378978 3.5922106 1.8335541 -235.31654 0 969500 -235.31654 -235.31654 -2.5535725 -1.9011779 -1.7234333 -4.0361064 -235.31654 0 969600 -235.31669 -235.31669 2.2402546 0.67922981 2.1334883 3.9080455 -235.31669 0 969700 -235.3167 -235.3167 -2.5671957 -3.9490485 -1.8457462 -1.9067923 -235.3167 0 969800 -235.3167 -235.3167 0.2503767 0.55299046 0.17812193 0.020017715 -235.3167 0 969900 -235.3167 -235.3167 6.564581e-05 -0.00021837148 0.0026842273 -0.0022689184 -235.3167 0 970000 -235.3167 -235.3167 1.0882589e-05 -2.5895566e-05 -6.9065496e-05 0.00012760883 -235.3167 0 970036 -235.3167 -235.3167 1.9384305e-05 2.097653e-05 1.8636776e-05 1.853961e-05 -235.3167 0 Loop time of 1.84537 on 1 procs for 3255 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.30957793 -235.316702539 -235.316702539 Force two-norm initial, final = 1.00215 7.29246e-08 Force max component initial, final = 0.873787 4.49683e-08 Final line search alpha, max atom move = 1 4.49683e-08 Iterations, force evaluations = 3255 6509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71501 | 0.71501 | 0.71501 | 0.0 | 38.75 Neigh | 0.84083 | 0.84083 | 0.84083 | 0.0 | 45.56 Comm | 0.12806 | 0.12806 | 0.12806 | 0.0 | 6.94 Output | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.03 Modify | 0.0025978 | 0.0025978 | 0.0025978 | 0.0 | 0.14 Other | | 0.1584 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 4657 Dangerous builds = 4165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970036 -235.30196 -235.30196 177.50971 107.53043 134.15997 290.83873 -235.30196 0 970100 -235.30382 -235.30382 -9.242955 -11.672174 -11.645435 -4.4112561 -235.30382 0 970200 -235.30386 -235.30386 -3.3819471 -1.3013436 -0.93270731 -7.9117905 -235.30386 0 970300 -235.30388 -235.30388 3.8805361 2.2491676 1.9633935 7.4290472 -235.30388 0 970400 -235.3039 -235.3039 -5.3003777 -6.4061291 -6.6000008 -2.8950032 -235.3039 0 970500 -235.30392 -235.30392 -2.2491255 -0.6781469 -0.40381989 -5.6654096 -235.30392 0 970600 -235.30393 -235.30393 2.901259 1.6887467 1.4788423 5.5361878 -235.30393 0 970700 -235.30394 -235.30394 -3.82435 -4.6653617 -4.8114645 -1.9962239 -235.30394 0 970800 -235.30395 -235.30395 -1.4197727 -0.18134065 0.03303496 -4.1110125 -235.30395 0 970900 -235.30396 -235.30396 2.6603458 1.7080189 1.5443733 4.7286451 -235.30396 0 971000 -235.30397 -235.30397 -2.6273983 -3.343076 -3.4666501 -1.0724688 -235.30397 0 971100 -235.30398 -235.30398 -0.88111839 0.32005399 0.52684571 -3.4902549 -235.30398 0 971200 -235.30398 -235.30398 2.2358847 1.3530099 1.2019485 4.1526958 -235.30398 0 971300 -235.30404 -235.30404 -1.2521122 -1.9040462 -2.0005342 0.14824364 -235.30404 0 971400 -235.30408 -235.30408 -0.74435271 -0.11460189 -1.3834592 -0.73499703 -235.30408 0 971500 -235.30409 -235.30409 -0.0045961106 -0.0067202037 0.01219039 -0.019258518 -235.30409 0 971600 -235.30409 -235.30409 -0.08291214 -0.068227315 -0.11935678 -0.06115233 -235.30409 0 971700 -235.30409 -235.30409 -0.044680089 -0.032342819 -0.042462996 -0.059234453 -235.30409 0 971800 -235.30409 -235.30409 -0.53352321 -0.58093115 -0.14542759 -0.87421088 -235.30409 0 971900 -235.30409 -235.30409 0.024028859 0.0029757631 0.051928633 0.017182182 -235.30409 0 972000 -235.30409 -235.30409 0.041687694 -0.040950808 0.091733598 0.074280291 -235.30409 0 972100 -235.30409 -235.30409 0.022333937 0.027643138 0.021564906 0.017793766 -235.30409 0 972200 -235.30409 -235.30409 0.0018580969 0.047907987 -0.001370602 -0.040963094 -235.30409 0 972300 -235.30409 -235.30409 0.0030358279 0.0036820755 0.0028590546 0.0025663536 -235.30409 0 972374 -235.30409 -235.30409 2.7697906e-07 -4.6950072e-06 -7.5259266e-06 1.3051871e-05 -235.30409 0 Loop time of 1.24329 on 1 procs for 2338 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 = -235.301958104 -235.304086263 -235.304086263 Force two-norm initial, final = 0.729424 6.86163e-08 Force max component initial, final = 0.623239 2.79657e-08 Final line search alpha, max atom move = 0.5 1.39829e-08 Iterations, force evaluations = 2338 4676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49285 | 0.49285 | 0.49285 | 0.0 | 39.64 Neigh | 0.40347 | 0.40347 | 0.40347 | 0.0 | 32.45 Comm | 0.071145 | 0.071145 | 0.071145 | 0.0 | 5.72 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.03 Modify | 0.0017798 | 0.0017798 | 0.0017798 | 0.0 | 0.14 Other | | 0.2737 | | | 22.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2135 Dangerous builds = 1905 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972374 -235.28288 -235.28288 175.91882 102.36844 143.48955 281.89847 -235.28288 0 972400 -235.28424 -235.28424 -1.7700326 1.7021465 4.891248 -11.903492 -235.28424 0 972500 -235.28434 -235.28434 -3.2383474 -1.148471 -1.0576086 -7.5089627 -235.28434 0 972600 -235.28436 -235.28436 3.4696721 1.993765 1.9313411 6.4839102 -235.28436 0 972700 -235.28438 -235.28438 -4.6136207 -5.6582346 -5.6760085 -2.5066191 -235.28438 0 972800 -235.2845 -235.2845 -12.681267 -11.622633 -11.542908 -14.878259 -235.2845 0 972900 -235.28452 -235.28452 -1.9697842 -3.5989724 -0.49362804 -1.8167521 -235.28452 0 973000 -235.28453 -235.28453 -0.54369187 0.0654336 -1.4241907 -0.27231853 -235.28453 0 973100 -235.28453 -235.28453 0.012904227 -0.050764312 -0.059830472 0.14930747 -235.28453 0 973200 -235.28453 -235.28453 0.036536457 0.031043661 0.020427442 0.05813827 -235.28453 0 973291 -235.28453 -235.28453 -0.029139056 -0.029981685 -0.035500852 -0.021934631 -235.28453 0 Loop time of 0.393549 on 1 procs for 917 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.282877249 -235.284525894 -235.284525894 Force two-norm initial, final = 0.717122 0.000110897 Force max component initial, final = 0.604275 7.6108e-05 Final line search alpha, max atom move = 1 7.6108e-05 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18924 | 0.18924 | 0.18924 | 0.0 | 48.09 Neigh | 0.13628 | 0.13628 | 0.13628 | 0.0 | 34.63 Comm | 0.025373 | 0.025373 | 0.025373 | 0.0 | 6.45 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.18 Other | | 0.04181 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 724 Dangerous builds = 633 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973291 -235.25552 -235.25552 179.28902 97.357313 145.41914 295.09061 -235.25552 0 973300 -235.25686 -235.25686 -3.9009254 -5.0153781 -0.095429199 -6.5919689 -235.25686 0 973400 -235.257 -235.257 -4.7986797 -10.26445 -9.6378394 5.5062507 -235.257 0 973500 -235.25707 -235.25707 3.6681824 6.1280331 5.8413749 -0.96486064 -235.25707 0 973600 -235.25711 -235.25711 -6.95858 -6.2129614 -6.2517921 -8.4109866 -235.25711 0 973700 -235.25727 -235.25727 -4.0664145 -3.8901123 -3.8827506 -4.4263808 -235.25727 0 973800 -235.25731 -235.25731 1.0249611 1.3202756 1.3120324 0.44257547 -235.25731 0 973900 -235.25732 -235.25732 0.72152361 1.2517682 0.81462872 0.098173892 -235.25732 0 974000 -235.25732 -235.25732 0.018064974 0.035849327 0.0098464126 0.0084991812 -235.25732 0 974100 -235.25732 -235.25732 -0.014809639 -0.029005279 -0.023230749 0.0078071105 -235.25732 0 974168 -235.25732 -235.25732 -5.2618089e-05 -0.001311775 0.0011692757 -1.5355044e-05 -235.25732 0 Loop time of 0.380159 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.255524199 -235.25732276 -235.25732276 Force two-norm initial, final = 0.740637 5.51062e-06 Force max component initial, final = 0.632739 2.81431e-06 Final line search alpha, max atom move = 1 2.81431e-06 Iterations, force evaluations = 877 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18035 | 0.18035 | 0.18035 | 0.0 | 47.44 Neigh | 0.13535 | 0.13535 | 0.13535 | 0.0 | 35.60 Comm | 0.024453 | 0.024453 | 0.024453 | 0.0 | 6.43 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.17 Other | | 0.03924 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 761 Dangerous builds = 667 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974168 -235.24624 -235.24624 72.235286 55.680129 33.551803 127.47393 -235.24624 0 974200 -235.24658 -235.24658 0.50370824 -2.0201256 -1.0945455 4.6257958 -235.24658 0 974300 -235.24663 -235.24663 0.7134647 0.10430133 0.43662367 1.5994691 -235.24663 0 974400 -235.24663 -235.24663 -0.37820899 -0.82239778 0.15201457 -0.46424377 -235.24663 0 974500 -235.24663 -235.24663 0.00053911247 -0.0010888287 0.012987757 -0.010281591 -235.24663 0 974600 -235.24663 -235.24663 -0.0048726486 -0.008841468 -0.0097758821 0.0039994044 -235.24663 0 974700 -235.24663 -235.24663 -0.0039559228 -0.0047563033 0.0083517383 -0.015463203 -235.24663 0 974731 -235.24663 -235.24663 0.0013828722 0.0027566315 -0.00041445032 0.0018064353 -235.24663 0 Loop time of 0.16567 on 1 procs for 563 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 = -235.246243385 -235.246629245 -235.246629245 Force two-norm initial, final = 0.309651 1.7348e-05 Force max component initial, final = 0.273413 5.91299e-06 Final line search alpha, max atom move = 1 5.91299e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10858 | 0.10858 | 0.10858 | 0.0 | 65.54 Neigh | 0.023835 | 0.023835 | 0.023835 | 0.0 | 14.39 Comm | 0.009275 | 0.009275 | 0.009275 | 0.0 | 5.60 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.05 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.24 Other | | 0.0235 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 134 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974731 -235.21325 -235.21325 222.65491 123.40002 162.81468 381.75004 -235.21325 0 974800 -235.21643 -235.21643 -7.0913785 -9.0343482 -8.6254944 -3.6142929 -235.21643 0 974900 -235.21645 -235.21645 -2.9578269 -0.67601027 -1.1336973 -7.0637732 -235.21645 0 975000 -235.21647 -235.21647 3.5952527 1.8257503 2.1781215 6.7818864 -235.21647 0 975100 -235.21655 -235.21655 -3.834855 -6.2894007 -5.7914654 0.57630121 -235.21655 0 975200 -235.21667 -235.21667 1.3411007 1.2412007 1.2440357 1.5380657 -235.21667 0 975300 -235.2167 -235.2167 0.13257115 0.12408718 0.1096945 0.16393176 -235.2167 0 975400 -235.2167 -235.2167 0.028719345 0.049502302 -0.027880729 0.06453646 -235.2167 0 975500 -235.2167 -235.2167 -0.0068174851 -0.018564131 -0.007151552 0.0052632278 -235.2167 0 975600 -235.2167 -235.2167 -0.0064133558 -0.014070404 -0.0085965582 0.0034268948 -235.2167 0 975700 -235.2167 -235.2167 -0.036871257 -0.018657378 -0.060603844 -0.031352549 -235.2167 0 975735 -235.2167 -235.2167 0.013085764 0.014384963 -2.4164655e-05 0.024896494 -235.2167 0 Loop time of 0.395655 on 1 procs for 1004 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 = -235.213253864 -235.216702502 -235.216702502 Force two-norm initial, final = 0.936758 7.20178e-05 Force max component initial, final = 0.818893 5.3397e-05 Final line search alpha, max atom move = 1 5.3397e-05 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20272 | 0.20272 | 0.20272 | 0.0 | 51.24 Neigh | 0.12332 | 0.12332 | 0.12332 | 0.0 | 31.17 Comm | 0.024713 | 0.024713 | 0.024713 | 0.0 | 6.25 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.04 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.19 Other | | 0.044 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 690 Dangerous builds = 598 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975735 -235.19124 -235.19124 284.9266 198.78422 187.4541 468.54149 -235.19124 0 975800 -235.19627 -235.19627 -9.8723709 -21.180995 -18.78261 10.346492 -235.19627 0 975900 -235.19649 -235.19649 7.2197203 11.670027 10.71719 -0.72805668 -235.19649 0 976000 -235.19662 -235.19662 -12.357851 -10.968973 -11.259242 -14.845337 -235.19662 0 976100 -235.19671 -235.19671 -4.9629257 -10.618697 -9.4203429 5.1502625 -235.19671 0 976200 -235.19677 -235.19677 4.1550886 6.7568747 6.2109828 -0.50259178 -235.19677 0 976300 -235.19682 -235.19682 -7.9609115 -7.0604526 -7.2443212 -9.5779608 -235.19682 0 976400 -235.19686 -235.19686 -3.3782426 -7.2390774 -6.4387043 3.5430538 -235.19686 0 976500 -235.19689 -235.19689 2.9692599 4.8632091 4.4703146 -0.42574413 -235.19689 0 976600 -235.19692 -235.19692 -5.9321156 -5.2386092 -5.3793977 -7.1783398 -235.19692 0 976700 -235.19694 -235.19694 -2.3599691 -5.225557 -4.6351483 2.7807979 -235.19694 0 976800 -235.19696 -235.19696 2.4077921 4.0334047 3.6979169 -0.50794525 -235.19696 0 976900 -235.19698 -235.19698 -4.6576811 -3.9972714 -4.1310973 -5.8446745 -235.19698 0 977000 -235.19699 -235.19699 -1.9456464 -4.2736897 -3.7960145 2.232765 -235.19699 0 977100 -235.197 -235.197 2.415187 3.6904323 3.4281308 0.12699803 -235.197 0 977200 -235.19702 -235.19702 -3.8339307 -3.2125142 -3.3382628 -4.9510151 -235.19702 0 977300 -235.19703 -235.19703 -1.6891918 -3.7288471 -3.3115308 1.9728025 -235.19703 0 977400 -235.19704 -235.19704 2.4889976 3.5131274 3.302822 0.65104338 -235.19704 0 977500 -235.19705 -235.19705 -3.1356533 -2.5144974 -2.6402257 -4.2522367 -235.19705 0 977600 -235.19706 -235.19706 -1.4632807 -3.2584493 -2.891824 1.7604314 -235.19706 0 977700 -235.19706 -235.19706 2.7545374 3.5876789 3.4166442 1.2592892 -235.19706 0 977800 -235.19707 -235.19707 -2.8421502 -2.1246603 -2.269888 -4.1319024 -235.19707 0 977900 -235.1972 -235.1972 17.947358 11.178032 15.567401 27.096642 -235.1972 0 978000 -235.19723 -235.19723 0.060967639 -0.15276798 0.01856899 0.3171019 -235.19723 0 978100 -235.19723 -235.19723 0.53414023 0.83371722 0.39037429 0.37832918 -235.19723 0 978200 -235.19724 -235.19724 0.18256237 0.50320049 0.15710442 -0.11261779 -235.19724 0 978300 -235.19724 -235.19724 0.027969078 0.036558625 0.021343207 0.026005403 -235.19724 0 978400 -235.19724 -235.19724 0.02829632 0.034977972 0.062309184 -0.012398195 -235.19724 0 978500 -235.19724 -235.19724 0.019298562 0.025320694 0.0014789204 0.031096073 -235.19724 0 978600 -235.19724 -235.19724 -0.0042630196 -0.0082263528 -0.0065254379 0.0019627318 -235.19724 0 978641 -235.19724 -235.19724 0.0051156307 0.0074948604 -9.1260057e-05 0.0079432916 -235.19724 0 Loop time of 1.60033 on 1 procs for 2906 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191238485 -235.197235189 -235.197235189 Force two-norm initial, final = 1.17461 2.38887e-05 Force max component initial, final = 1.00544 1.70428e-05 Final line search alpha, max atom move = 1 1.70428e-05 Iterations, force evaluations = 2906 5811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64146 | 0.64146 | 0.64146 | 0.0 | 40.08 Neigh | 0.70655 | 0.70655 | 0.70655 | 0.0 | 44.15 Comm | 0.10744 | 0.10744 | 0.10744 | 0.0 | 6.71 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.03 Modify | 0.0022695 | 0.0022695 | 0.0022695 | 0.0 | 0.14 Other | | 0.1422 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 3659 Dangerous builds = 3270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978641 -235.18956 -235.18956 286.80613 229.24856 185.53066 445.63917 -235.18956 0 978700 -235.19353 -235.19353 -8.0796283 -1.958479 -2.5844833 -19.695923 -235.19353 0 978800 -235.19369 -235.19369 8.9672562 4.4070541 4.6187558 17.875959 -235.19369 0 978900 -235.19379 -235.19379 -11.473135 -14.361751 -14.187966 -5.8696873 -235.19379 0 979000 -235.19386 -235.19386 -4.541514 -1.3586464 -1.4991214 -10.766774 -235.19386 0 979100 -235.1939 -235.1939 5.1978071 2.6314393 2.7428331 10.219149 -235.1939 0 979200 -235.19394 -235.19394 -7.164331 -8.9675135 -8.8627495 -3.6627299 -235.19394 0 979300 -235.19397 -235.19397 -3.1220232 -0.95985491 -1.0518878 -7.354327 -235.19397 0 979400 -235.19399 -235.19399 3.8639667 2.2088977 2.2767308 7.1062714 -235.19399 0 979500 -235.19401 -235.19401 -5.1285077 -6.3720113 -6.300465 -2.7130467 -235.19401 0 979600 -235.19402 -235.19402 -2.1576422 -0.43545452 -0.5081672 -5.5293049 -235.19402 0 979700 -235.19404 -235.19404 3.0692029 1.6894836 1.7450246 5.7731004 -235.19404 0 979800 -235.19405 -235.19405 -3.9577688 -4.9613034 -4.9047531 -2.0072499 -235.19405 0 979900 -235.19406 -235.19406 -1.4778343 -0.060072803 -0.11997883 -4.2534512 -235.19406 0 980000 -235.19407 -235.19407 2.8322377 1.6928309 1.7371926 5.0666895 -235.19407 0 980100 -235.19408 -235.19408 -2.9172066 -3.8020451 -3.7540982 -1.1954766 -235.19408 0 980200 -235.19409 -235.19409 -1.0075874 0.34463959 0.28688002 -3.6542819 -235.19409 0 980300 -235.19409 -235.19409 2.3530491 1.2927351 1.3342608 4.4321515 -235.19409 0 980400 -235.1941 -235.1941 -2.1571036 -3.0513628 -3.0053624 -0.41458559 -235.1941 0 980500 -235.19422 -235.19422 -1.9014744 -1.2689574 -2.5441402 -1.8913256 -235.19422 0 980600 -235.19423 -235.19423 -0.57297071 -0.95315539 -0.8312585 0.065501777 -235.19423 0 980700 -235.19423 -235.19423 0.64064548 0.32973124 0.73599843 0.85620678 -235.19423 0 980800 -235.19423 -235.19423 -0.0073531276 0.0070137345 0.0076998354 -0.036772953 -235.19423 0 980899 -235.19423 -235.19423 0.004937862 0.012406385 0.00079829932 0.001608902 -235.19423 0 Loop time of 1.24366 on 1 procs for 2258 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.189563471 -235.194227828 -235.194227828 Force two-norm initial, final = 1.15655 3.11738e-05 Force max component initial, final = 0.956744 2.66422e-05 Final line search alpha, max atom move = 1 2.66422e-05 Iterations, force evaluations = 2258 4516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48433 | 0.48433 | 0.48433 | 0.0 | 38.94 Neigh | 0.56793 | 0.56793 | 0.56793 | 0.0 | 45.67 Comm | 0.083779 | 0.083779 | 0.083779 | 0.0 | 6.74 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.02 Modify | 0.0016565 | 0.0016565 | 0.0016565 | 0.0 | 0.13 Other | | 0.1057 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 3070 Dangerous builds = 2745 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980899 -235.19474 -235.19474 186.48585 148.48903 147.43867 263.52985 -235.19474 0 980900 -235.19484 -235.19484 -5.7666002 -38.986113 -39.494856 61.181168 -235.19484 0 981000 -235.19572 -235.19572 -2.6292254 -5.6279633 -5.4821789 3.2224658 -235.19572 0 981100 -235.19574 -235.19574 2.4555243 3.9449606 3.8712088 -0.44959653 -235.19574 0 981200 -235.19576 -235.19576 -4.1369121 -3.5618796 -3.5730483 -5.2758084 -235.19576 0 981300 -235.19577 -235.19577 -1.6296729 -3.5043051 -3.4133012 2.0285877 -235.19577 0 981400 -235.19578 -235.19578 2.7369777 3.5431792 3.4985545 1.1691992 -235.19578 0 981500 -235.19579 -235.19579 -2.8000205 -2.0902968 -2.1124332 -4.1973315 -235.19579 0 981600 -235.19579 -235.19579 -1.3333896 -2.7061916 -2.6392948 1.3453176 -235.19579 0 981700 -235.19585 -235.19585 5.2788986 3.6642409 3.714154 8.4583008 -235.19585 0 981800 -235.19586 -235.19586 -0.35941816 -0.26889989 -0.11573136 -0.69362323 -235.19586 0 981900 -235.19586 -235.19586 -0.42771277 -0.65051107 -0.14145913 -0.49116812 -235.19586 0 982000 -235.19586 -235.19586 -0.0032970422 -0.0091289284 -0.0065332534 0.0057710551 -235.19586 0 982100 -235.19586 -235.19586 0.01209255 0.0090476195 0.0094942384 0.017735791 -235.19586 0 982200 -235.19586 -235.19586 0.00046667784 0.0014659611 0.00066451983 -0.00073044744 -235.19586 0 982300 -235.19586 -235.19586 -0.00035930138 -4.4640839e-05 -0.0003013984 -0.0007318649 -235.19586 0 982400 -235.19586 -235.19586 -0.00015337925 -0.00016925169 -0.00016537404 -0.00012551201 -235.19586 0 982500 -235.19586 -235.19586 -3.6146965e-06 1.1809902e-05 1.0085468e-05 -3.2739459e-05 -235.19586 0 982600 -235.19586 -235.19586 2.3128219e-05 2.7499906e-05 2.7848059e-05 1.4036693e-05 -235.19586 0 982700 -235.19586 -235.19586 3.9879153e-07 -4.3809233e-07 1.3828325e-07 1.4961837e-06 -235.19586 0 982719 -235.19586 -235.19586 2.7475522e-07 2.7699967e-07 2.7891143e-07 2.6835456e-07 -235.19586 0 Loop time of 0.748893 on 1 procs for 1820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194736841 -235.1958625 -235.1958625 Force two-norm initial, final = 0.72598 1.02516e-09 Force max component initial, final = 0.566003 5.99172e-10 Final line search alpha, max atom move = 1 5.99172e-10 Iterations, force evaluations = 1820 3638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37564 | 0.37564 | 0.37564 | 0.0 | 50.16 Neigh | 0.24217 | 0.24217 | 0.24217 | 0.0 | 32.34 Comm | 0.047243 | 0.047243 | 0.047243 | 0.0 | 6.31 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.03 Modify | 0.0013597 | 0.0013597 | 0.0013597 | 0.0 | 0.18 Other | | 0.08225 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1292 Dangerous builds = 1158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982719 -235.19644 -235.19644 140.12149 111.42776 111.39394 197.54276 -235.19644 0 982800 -235.19701 -235.19701 -1.0577519 -3.2983198 -3.1344044 3.2594686 -235.19701 0 982900 -235.19704 -235.19704 -2.5632553 -1.6557348 -1.8483069 -4.1857243 -235.19704 0 983000 -235.19704 -235.19704 -0.095078727 0.17931142 -0.30447669 -0.16007091 -235.19704 0 983100 -235.19704 -235.19704 0.0002651093 -0.043785736 0.022646143 0.021934921 -235.19704 0 983200 -235.19704 -235.19704 4.3102682e-05 0.00049948204 -0.0005487791 0.0001786051 -235.19704 0 983219 -235.19704 -235.19704 -0.0010857843 -0.00093836353 -0.0010078777 -0.0013111118 -235.19704 0 Loop time of 0.149306 on 1 procs for 500 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 = -235.196437261 -235.197040124 -235.197040124 Force two-norm initial, final = 0.545213 4.19645e-06 Force max component initial, final = 0.424384 2.81678e-06 Final line search alpha, max atom move = 1 2.81678e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096945 | 0.096945 | 0.096945 | 0.0 | 64.93 Neigh | 0.022163 | 0.022163 | 0.022163 | 0.0 | 14.84 Comm | 0.0081048 | 0.0081048 | 0.0081048 | 0.0 | 5.43 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.05 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.25 Other | | 0.02165 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 120 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983219 -235.19736 -235.19736 85.25317 66.477685 67.743741 121.53808 -235.19736 0 983300 -235.19755 -235.19755 -3.0001923 -3.8968092 -3.8281116 -1.2756561 -235.19755 0 983400 -235.19756 -235.19756 -0.85590165 0.94976326 0.83538333 -4.3528516 -235.19756 0 983500 -235.19758 -235.19758 0.76590073 -0.98560098 1.3817336 1.9015696 -235.19758 0 983600 -235.19758 -235.19758 0.049150069 0.26589094 0.0066195658 -0.1250603 -235.19758 0 983700 -235.19758 -235.19758 0.019759091 0.019839123 0.0026954831 0.036742667 -235.19758 0 983800 -235.19758 -235.19758 0.0075852486 0.0047824767 0.010267946 0.0077053236 -235.19758 0 983818 -235.19758 -235.19758 0.0048888057 0.003337585 0.0031109765 0.0082178557 -235.19758 0 Loop time of 0.221355 on 1 procs for 599 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197362786 -235.197582448 -235.197582448 Force two-norm initial, final = 0.332791 2.19439e-05 Force max component initial, final = 0.26115 1.76579e-05 Final line search alpha, max atom move = 1 1.76579e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12139 | 0.12139 | 0.12139 | 0.0 | 54.84 Neigh | 0.060046 | 0.060046 | 0.060046 | 0.0 | 27.13 Comm | 0.013416 | 0.013416 | 0.013416 | 0.0 | 6.06 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.21 Other | | 0.02597 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 350 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983818 -235.19769 -235.19769 37.803695 29.423287 29.597515 54.390282 -235.19769 0 983900 -235.19773 -235.19773 0.0022189655 -0.12723924 0.17639226 -0.042496124 -235.19773 0 984000 -235.19773 -235.19773 0.029395586 0.016425708 0.010133588 0.061627462 -235.19773 0 984100 -235.19773 -235.19773 0.022379842 0.026871362 0.019820564 0.0204476 -235.19773 0 984200 -235.19773 -235.19773 -0.030395825 -0.022801388 -0.037121229 -0.031264858 -235.19773 0 984300 -235.19773 -235.19773 -0.0007148269 0.0015112166 -0.0041441825 0.00048848515 -235.19773 0 984311 -235.19773 -235.19773 0.00034777093 0.00046868348 -0.0013567171 0.0019313464 -235.19773 0 Loop time of 0.12541 on 1 procs for 493 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 = -235.197686346 -235.19773207 -235.19773207 Force two-norm initial, final = 0.148033 5.70648e-06 Force max component initial, final = 0.116881 4.15035e-06 Final line search alpha, max atom move = 1 4.15035e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091691 | 0.091691 | 0.091691 | 0.0 | 73.11 Neigh | 0.0072351 | 0.0072351 | 0.0072351 | 0.0 | 5.77 Comm | 0.0064492 | 0.0064492 | 0.0064492 | 0.0 | 5.14 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.05 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.28 Other | | 0.01963 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984311 -235.19769 -235.19769 -9.6398632 -7.5213501 -7.5593302 -13.838909 -235.19769 0 984400 -235.19769 -235.19769 -0.015178825 -0.039294291 -0.017623576 0.011381393 -235.19769 0 984500 -235.19769 -235.19769 -0.025706609 -0.028159256 -0.0095331318 -0.039427439 -235.19769 0 984600 -235.19769 -235.19769 -0.048420028 -0.022206475 -0.059754117 -0.063299493 -235.19769 0 984700 -235.19769 -235.19769 -0.004375541 -0.0056582245 -0.0041675558 -0.0033008427 -235.19769 0 984770 -235.19769 -235.19769 0.000986441 0.0014653099 0.00197035 -0.00047633689 -235.19769 0 Loop time of 0.11906 on 1 procs for 459 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197691373 -235.197694341 -235.197694341 Force two-norm initial, final = 0.0377235 5.63524e-06 Force max component initial, final = 0.0297403 4.23431e-06 Final line search alpha, max atom move = 1 4.23431e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090028 | 0.090028 | 0.090028 | 0.0 | 75.62 Neigh | 0.0033746 | 0.0033746 | 0.0033746 | 0.0 | 2.83 Comm | 0.0059676 | 0.0059676 | 0.0059676 | 0.0 | 5.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.05 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.29 Other | | 0.01928 | | | 16.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5833 ave 5833 max 5833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5833 Ave neighs/atom = 50.2845 Neighbor list builds = 20 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984770 -235.19735 -235.19735 -55.751992 -43.580929 -43.932071 -79.742975 -235.19735 0 984800 -235.19739 -235.19739 -9.6006975 -8.3321989 -8.3803874 -12.089506 -235.19739 0 984900 -235.19742 -235.19742 -1.8684287 -4.1515012 -4.0124541 2.5586691 -235.19742 0 985000 -235.19743 -235.19743 3.1295709 3.7572847 3.7075494 1.9238785 -235.19743 0 985100 -235.19744 -235.19744 -0.62144295 -0.95679239 -1.7822866 0.87475015 -235.19744 0 985200 -235.19745 -235.19745 -0.74617765 0.09966993 -1.7649905 -0.57321241 -235.19745 0 985300 -235.19745 -235.19745 0.032234855 0.029395646 0.021641416 0.045667503 -235.19745 0 985400 -235.19745 -235.19745 -0.00044259914 -0.007122107 -0.0033767385 0.0091710481 -235.19745 0 985500 -235.19745 -235.19745 0.0011325376 -0.0032037484 0.0062291226 0.00037223865 -235.19745 0 985600 -235.19745 -235.19745 2.7294335e-05 0.00013024473 -0.00011699879 6.8637064e-05 -235.19745 0 985633 -235.19745 -235.19745 -9.7256237e-05 -0.00036034075 -0.00022168338 0.00029025543 -235.19745 0 Loop time of 0.316401 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197348565 -235.197445987 -235.197445987 Force two-norm initial, final = 0.217893 1.12155e-06 Force max component initial, final = 0.171368 7.7432e-07 Final line search alpha, max atom move = 1 7.7432e-07 Iterations, force evaluations = 863 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17247 | 0.17247 | 0.17247 | 0.0 | 54.51 Neigh | 0.087628 | 0.087628 | 0.087628 | 0.0 | 27.70 Comm | 0.019101 | 0.019101 | 0.019101 | 0.0 | 6.04 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.20 Other | | 0.03647 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5833 ave 5833 max 5833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5833 Ave neighs/atom = 50.2845 Neighbor list builds = 496 Dangerous builds = 455 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985633 -235.19629 -235.19629 -106.16801 -84.896058 -84.951416 -148.65654 -235.19629 0 985700 -235.19647 -235.19647 -8.5759162 -3.3196088 -3.5636308 -18.844509 -235.19647 0 985800 -235.19655 -235.19655 6.9969188 5.596227 5.6382771 9.7562523 -235.19655 0 985900 -235.19657 -235.19657 -5.4611226 -6.8401766 -6.7542045 -2.7889868 -235.19657 0 986000 -235.19661 -235.19661 -1.8432562 -0.37942317 -0.45346806 -4.6968773 -235.19661 0 986100 -235.19662 -235.19662 0.52596308 1.0812716 0.16046918 0.33614846 -235.19662 0 986200 -235.19663 -235.19663 1.3167742 1.7809848 0.66088082 1.508457 -235.19663 0 986300 -235.19663 -235.19663 -0.11662407 -0.31462043 0.0094716451 -0.044723413 -235.19663 0 986400 -235.19663 -235.19663 0.11155799 0.15691759 0.13287381 0.044882557 -235.19663 0 986500 -235.19663 -235.19663 0.029267819 0.079056316 0.026425243 -0.017678101 -235.19663 0 986600 -235.19663 -235.19663 0.0045228823 0.017738849 0.0035912427 -0.0077614449 -235.19663 0 986685 -235.19663 -235.19663 -0.0064887106 -0.0028780247 -0.010297945 -0.0062901623 -235.19663 0 Loop time of 0.424568 on 1 procs for 1052 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196289987 -235.196628046 -235.196628046 Force two-norm initial, final = 0.412322 3.19348e-05 Force max component initial, final = 0.319442 2.21262e-05 Final line search alpha, max atom move = 1 2.21262e-05 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21421 | 0.21421 | 0.21421 | 0.0 | 50.45 Neigh | 0.13701 | 0.13701 | 0.13701 | 0.0 | 32.27 Comm | 0.02652 | 0.02652 | 0.02652 | 0.0 | 6.25 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.18 Other | | 0.04592 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 742 Dangerous builds = 697 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986685 -235.19448 -235.19448 -157.69582 -128.67226 -126.14635 -218.26885 -235.19448 0 986700 -235.19466 -235.19466 -27.666103 -34.2492 -33.938461 -14.810647 -235.19466 0 986800 -235.19499 -235.19499 -9.5732716 -4.3565901 -4.5415255 -19.821699 -235.19499 0 986900 -235.19509 -235.19509 8.2525798 6.7512432 6.7742925 11.232204 -235.19509 0 987000 -235.19513 -235.19513 -7.7252572 -9.6870563 -9.5836223 -3.9050928 -235.19513 0 987100 -235.19515 -235.19515 -2.1713114 -0.75196016 -0.80283904 -4.9591351 -235.19515 0 987200 -235.19517 -235.19517 2.9971081 1.8030587 1.83819 5.3500756 -235.19517 0 987300 -235.19518 -235.19518 -2.7427758 -3.6126946 -3.5692112 -1.0464214 -235.19518 0 987400 -235.19521 -235.19521 2.7512616 -2.5979584 -2.59682 13.448563 -235.19521 0 987500 -235.19524 -235.19524 -0.44163828 -0.1977016 -0.55948418 -0.56772906 -235.19524 0 987600 -235.19524 -235.19524 -0.088452502 -0.13038239 -0.050525761 -0.084449353 -235.19524 0 987700 -235.19524 -235.19524 -0.051834901 -0.046956524 -0.098690725 -0.0098574534 -235.19524 0 987800 -235.19524 -235.19524 -0.059887158 -0.070848771 -0.048908669 -0.059904035 -235.19524 0 987900 -235.19524 -235.19524 -0.027402444 0.00991552 -0.0015165365 -0.090606315 -235.19524 0 988000 -235.19524 -235.19524 -0.0033498444 -0.0032132991 0.0060055663 -0.0128418 -235.19524 0 988100 -235.19524 -235.19524 -0.04805687 -0.053826041 -0.10131942 0.010974855 -235.19524 0 988200 -235.19524 -235.19524 -0.0040013213 -0.0063069507 -0.0063118188 0.0006148056 -235.19524 0 988300 -235.19524 -235.19524 8.5471046e-05 0.00046690442 -0.0014771911 0.0012666998 -235.19524 0 988400 -235.19524 -235.19524 0.00027716668 0.00027826263 6.383593e-05 0.00048940147 -235.19524 0 988460 -235.19524 -235.19524 -8.5463072e-08 -5.4562598e-07 -1.1877827e-07 4.0801504e-07 -235.19524 0 Loop time of 0.869403 on 1 procs for 1775 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 = -235.194476937 -235.19523992 -235.19523992 Force two-norm initial, final = 0.610532 3.7816e-08 Force max component initial, final = 0.468965 7.35053e-09 Final line search alpha, max atom move = 0.5 3.67527e-09 Iterations, force evaluations = 1775 3549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43013 | 0.43013 | 0.43013 | 0.0 | 49.47 Neigh | 0.28531 | 0.28531 | 0.28531 | 0.0 | 32.82 Comm | 0.054854 | 0.054854 | 0.054854 | 0.0 | 6.31 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.03 Modify | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 0.18 Other | | 0.09729 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 1380 Dangerous builds = 1294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988460 -235.19247 -235.19247 -197.4015 -158.65306 -156.45848 -277.09296 -235.19247 0 988500 -235.19299 -235.19299 -10.223197 -26.470863 -24.976571 20.777843 -235.19299 0 988600 -235.1935 -235.1935 5.7378574 14.597759 13.688549 -11.072736 -235.1935 0 988700 -235.19368 -235.19368 -8.3851635 -7.1830171 -7.302217 -10.670256 -235.19368 0 988800 -235.19375 -235.19375 -1.9474309 -6.2787486 -5.7869301 6.223386 -235.19375 0 988900 -235.19379 -235.19379 2.780605 4.7685626 4.5398419 -0.96658962 -235.19379 0 989000 -235.19381 -235.19381 -5.2225458 -4.5084968 -4.5861951 -6.5729455 -235.19381 0 989100 -235.19383 -235.19383 -1.9099152 -4.1907395 -3.9244415 2.3854355 -235.19383 0 989200 -235.19392 -235.19392 -2.016528 -1.8243521 -1.8755717 -2.3496602 -235.19392 0 989300 -235.19395 -235.19395 -2.0788233 -3.2054834 -1.4931621 -1.5378243 -235.19395 0 989400 -235.19396 -235.19396 -0.54593224 -0.29520722 -0.95175545 -0.39083405 -235.19396 0 989500 -235.19396 -235.19396 0.034994906 -0.0098142468 0.076002845 0.038796119 -235.19396 0 989600 -235.19396 -235.19396 0.10940243 0.1579019 0.095038365 0.075267031 -235.19396 0 989700 -235.19396 -235.19396 0.00140484 0.0018651321 0.0015642492 0.00078513857 -235.19396 0 989744 -235.19396 -235.19396 -0.00078885876 -0.0023486103 0.0046275702 -0.0046455362 -235.19396 0 Loop time of 0.822354 on 1 procs for 1284 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192473843 -235.193964647 -235.193964647 Force two-norm initial, final = 0.767001 1.53184e-05 Force max component initial, final = 0.595227 9.97893e-06 Final line search alpha, max atom move = 1 9.97893e-06 Iterations, force evaluations = 1284 2567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34485 | 0.34485 | 0.34485 | 0.0 | 41.93 Neigh | 0.34521 | 0.34521 | 0.34521 | 0.0 | 41.98 Comm | 0.053535 | 0.053535 | 0.053535 | 0.0 | 6.51 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.14 Other | | 0.07738 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1466 Dangerous builds = 1395 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989744 -235.19781 -235.19781 -267.88796 -211.18836 -176.35808 -416.11743 -235.19781 0 989800 -235.20268 -235.20268 2.3533378 6.307258 5.1137342 -4.3609788 -235.20268 0 989900 -235.20279 -235.20279 -7.30575 -9.3065705 -8.8556537 -3.7550259 -235.20279 0 990000 -235.20282 -235.20282 -3.3499814 -0.8312055 -1.3812979 -7.8374409 -235.20282 0 990100 -235.20289 -235.20289 1.4032507 16.968294 13.565914 -26.324455 -235.20289 0 990200 -235.20311 -235.20311 6.0140772 -6.863732 -3.900642 28.806606 -235.20311 0 990300 -235.20316 -235.20316 1.0869775 1.9445295 0.93840663 0.3779963 -235.20316 0 990400 -235.20316 -235.20316 -0.35324598 -0.6587456 0.19324855 -0.5942409 -235.20316 0 990500 -235.20316 -235.20316 -0.0151588 -0.0067097461 0.014357731 -0.053124386 -235.20316 0 990600 -235.20316 -235.20316 -0.012686645 0.018290187 -0.037714495 -0.018635629 -235.20316 0 990700 -235.20316 -235.20316 -0.0057519675 -0.0044891169 0.0041691822 -0.016935968 -235.20316 0 990800 -235.20316 -235.20316 -0.0070099888 -0.014681674 -0.033303261 0.026954968 -235.20316 0 990900 -235.20316 -235.20316 -0.016349422 -0.016795866 -0.023262298 -0.0089901017 -235.20316 0 991000 -235.20316 -235.20316 -0.0033593404 -0.0067701642 -0.00480756 0.001499703 -235.20316 0 991100 -235.20316 -235.20316 -0.0019478378 -0.0077135938 -0.0019908167 0.003860897 -235.20316 0 991188 -235.20316 -235.20316 -0.00011117357 0.00011743521 -0.00019106926 -0.00025988665 -235.20316 0 Loop time of 0.613018 on 1 procs for 1444 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 = -235.197813753 -235.203157359 -235.203157359 Force two-norm initial, final = 1.07922 1.29979e-06 Force max component initial, final = 0.893603 5.58174e-07 Final line search alpha, max atom move = 0.5 2.79087e-07 Iterations, force evaluations = 1444 2888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33891 | 0.33891 | 0.33891 | 0.0 | 55.29 Neigh | 0.16692 | 0.16692 | 0.16692 | 0.0 | 27.23 Comm | 0.035282 | 0.035282 | 0.035282 | 0.0 | 5.76 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.03 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.19 Other | | 0.07052 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 730 Dangerous builds = 639 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991188 -235.22337 -235.22337 -253.17333 -170.40107 -171.69771 -417.42119 -235.22337 0 991200 -235.22507 -235.22507 -56.320809 -43.448971 -45.199422 -80.314035 -235.22507 0 991300 -235.22765 -235.22765 10.228796 15.918644 14.97913 -0.21138563 -235.22765 0 991400 -235.22789 -235.22789 8.3867365 7.1724371 7.345198 10.642574 -235.22789 0 991500 -235.22794 -235.22794 -8.5070187 -11.155355 -10.707404 -3.6582973 -235.22794 0 991600 -235.22812 -235.22812 -4.4140059 -5.52381 -5.3313563 -2.3868516 -235.22812 0 991700 -235.22813 -235.22813 -1.5957546 -0.043223718 -0.28939391 -4.4546462 -235.22813 0 991800 -235.22814 -235.22814 2.7146805 1.574446 1.75165 4.8179457 -235.22814 0 991900 -235.22814 -235.22814 -2.860793 -3.7700521 -3.6149525 -1.1973744 -235.22814 0 992000 -235.22826 -235.22826 -0.50431942 -0.55835553 -0.55044136 -0.40416137 -235.22826 0 992100 -235.22829 -235.22829 1.0125298 2.8578907 2.5355419 -2.3558431 -235.22829 0 992200 -235.2283 -235.2283 -0.046018929 -0.14414643 -0.021040236 0.027129873 -235.2283 0 992300 -235.2283 -235.2283 -0.098778762 -0.12681664 -0.079256417 -0.09026323 -235.2283 0 992400 -235.2283 -235.2283 -0.014779817 0.015376862 -0.026761893 -0.032954419 -235.2283 0 992500 -235.2283 -235.2283 -0.01039218 -0.02475355 -0.0027900462 -0.0036329446 -235.2283 0 992600 -235.2283 -235.2283 -0.026318392 -0.019987846 -0.0310265 -0.027940831 -235.2283 0 992639 -235.2283 -235.2283 -0.012344581 -0.0074721673 -0.01650126 -0.013060315 -235.2283 0 Loop time of 0.689572 on 1 procs for 1451 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.22336933 -235.228298498 -235.228298498 Force two-norm initial, final = 1.0442 4.79951e-05 Force max component initial, final = 0.895982 3.54e-05 Final line search alpha, max atom move = 1 3.54e-05 Iterations, force evaluations = 1451 2902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31429 | 0.31429 | 0.31429 | 0.0 | 45.58 Neigh | 0.2622 | 0.2622 | 0.2622 | 0.0 | 38.02 Comm | 0.044566 | 0.044566 | 0.044566 | 0.0 | 6.46 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.03 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.16 Other | | 0.06719 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1457 Dangerous builds = 1334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992639 -235.25643 -235.25643 -203.78218 -115.94784 -154.78324 -340.61548 -235.25643 0 992700 -235.25864 -235.25864 -12.543928 -10.835481 -10.847286 -15.949018 -235.25864 0 992800 -235.2588 -235.2588 -1.6030208 -6.7968102 -6.6733752 8.661123 -235.2588 0 992900 -235.25909 -235.25909 10.588047 7.3942574 7.4371553 16.93273 -235.25909 0 993000 -235.25915 -235.25915 -7.1601056 -5.673904 -6.4672427 -9.33917 -235.25915 0 993100 -235.25916 -235.25916 2.0074769 2.1778637 2.8836855 0.96088131 -235.25916 0 993200 -235.25916 -235.25916 2.2192576 0.90056621 2.7462018 3.0110047 -235.25916 0 993300 -235.25916 -235.25916 -0.065451806 0.043290061 0.029721729 -0.26936721 -235.25916 0 993400 -235.25916 -235.25916 0.0010964626 0.00063214282 0.0026865576 -2.9312651e-05 -235.25916 0 993500 -235.25916 -235.25916 0.0029755155 0.0061085627 0.0038711022 -0.0010531184 -235.25916 0 993589 -235.25916 -235.25916 -0.00017828946 -0.00013549054 -0.00018575465 -0.00021362318 -235.25916 0 Loop time of 0.360573 on 1 procs for 950 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.256433394 -235.259160915 -235.259160915 Force two-norm initial, final = 0.846692 7.07038e-07 Force max component initial, final = 0.730801 4.58403e-07 Final line search alpha, max atom move = 1 4.58403e-07 Iterations, force evaluations = 950 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19927 | 0.19927 | 0.19927 | 0.0 | 55.27 Neigh | 0.096711 | 0.096711 | 0.096711 | 0.0 | 26.82 Comm | 0.021382 | 0.021382 | 0.021382 | 0.0 | 5.93 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.20 Other | | 0.04238 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 554 Dangerous builds = 495 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993589 -235.28428 -235.28428 -180.49447 -102.07566 -149.88634 -289.52142 -235.28428 0 993600 -235.28546 -235.28546 -89.227217 -83.315116 -90.998729 -93.367806 -235.28546 0 993700 -235.28592 -235.28592 -4.9240884 -4.4007946 -4.3403051 -6.0311656 -235.28592 0 993800 -235.28594 -235.28594 -2.0036771 -4.0350216 -4.3119758 2.3359661 -235.28594 0 993900 -235.28595 -235.28595 2.3692313 3.4339015 3.5797741 0.094018245 -235.28595 0 994000 -235.28607 -235.28607 4.8535847 1.6127445 1.279109 11.668901 -235.28607 0 994100 -235.2861 -235.2861 -1.6940843 -2.0944742 -2.1541281 -0.83365056 -235.2861 0 994200 -235.2861 -235.2861 0.1445631 0.16715958 0.24806406 0.01846566 -235.2861 0 994300 -235.2861 -235.2861 0.58932498 0.34406871 0.69544166 0.72846456 -235.2861 0 994400 -235.2861 -235.2861 -0.0015866305 -0.00761223 -0.00045755383 0.0033098924 -235.2861 0 994500 -235.2861 -235.2861 0.0042501734 0.0072943756 0.0064720484 -0.0010159039 -235.2861 0 994600 -235.2861 -235.2861 0.011633849 0.0074017301 0.010025589 0.017474227 -235.2861 0 994700 -235.2861 -235.2861 0.024705365 0.018741042 0.018955439 0.036419615 -235.2861 0 994800 -235.2861 -235.2861 -2.2759857e-05 -0.00053361545 -0.00021981211 0.00068514799 -235.2861 0 994900 -235.2861 -235.2861 -0.00013948722 -0.00012855867 -0.00014051436 -0.00014938864 -235.2861 0 995000 -235.2861 -235.2861 -1.2608221e-06 -1.083983e-06 -1.0644984e-06 -1.6339847e-06 -235.2861 0 995049 -235.2861 -235.2861 1.3806037e-09 -8.3337729e-09 8.1456675e-09 4.3299165e-09 -235.2861 0 Loop time of 0.555037 on 1 procs for 1460 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 = -235.28428341 -235.286099668 -235.286099668 Force two-norm initial, final = 0.73708 6.13675e-11 Force max component initial, final = 0.620972 1.88228e-11 Final line search alpha, max atom move = 0.5 9.41142e-12 Iterations, force evaluations = 1460 2919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31403 | 0.31403 | 0.31403 | 0.0 | 56.58 Neigh | 0.13929 | 0.13929 | 0.13929 | 0.0 | 25.10 Comm | 0.032914 | 0.032914 | 0.032914 | 0.0 | 5.93 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.04 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.21 Other | | 0.06744 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 766 Dangerous builds = 693 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995049 -235.30396 -235.30396 -162.62172 -92.622383 -138.26402 -256.97877 -235.30396 0 995100 -235.30511 -235.30511 -9.7467736 -5.5704228 -4.464645 -19.205253 -235.30511 0 995200 -235.30526 -235.30526 -8.3793022 -10.147215 -10.697225 -4.2934668 -235.30526 0 995300 -235.30529 -235.30529 -3.6284173 -1.5583351 -0.98830362 -8.3386132 -235.30529 0 995400 -235.30532 -235.30532 4.0648157 2.5853196 2.1890713 7.4200562 -235.30532 0 995500 -235.30534 -235.30534 -5.1433592 -6.1615399 -6.483368 -2.7851698 -235.30534 0 995600 -235.30535 -235.30535 -2.1643528 -0.70629959 -0.29896586 -5.487793 -235.30535 0 995700 -235.30537 -235.30537 2.8524784 1.7479116 1.4481347 5.3613889 -235.30537 0 995800 -235.30538 -235.30538 -3.5101187 -4.2836107 -4.5271101 -1.7196353 -235.30538 0 995900 -235.30538 -235.30538 -1.2779539 -0.13246443 0.19136192 -3.8927593 -235.30538 0 996000 -235.30539 -235.30539 2.5599719 1.6915105 1.4563624 4.5320427 -235.30539 0 996100 -235.3054 -235.3054 -2.3054657 -2.931438 -3.1260838 -0.85887541 -235.3054 0 996200 -235.30549 -235.30549 -0.60693576 0.010533463 0.22353451 -2.0548753 -235.30549 0 996300 -235.3055 -235.3055 0.81638183 -0.056598851 1.4963099 1.0094344 -235.3055 0 996400 -235.3055 -235.3055 -0.65707962 -0.26574969 -0.98810296 -0.71738622 -235.3055 0 996500 -235.3055 -235.3055 -0.0042647728 0.072997281 -0.07079913 -0.01499247 -235.3055 0 996600 -235.3055 -235.3055 -0.033670878 -0.021887832 -0.031545492 -0.047579311 -235.3055 0 996700 -235.3055 -235.3055 -0.0049905116 -0.0039959437 -0.0018540982 -0.009121493 -235.3055 0 996800 -235.3055 -235.3055 -0.0064300229 -0.0082048408 0.0061984514 -0.017283679 -235.3055 0 996900 -235.3055 -235.3055 0.001478537 0.00099242682 0.0022317339 0.0012114502 -235.3055 0 996910 -235.3055 -235.3055 6.5499739e-06 -2.9361521e-05 0.00012334603 -7.4334591e-05 -235.3055 0 Loop time of 0.92477 on 1 procs for 1861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.303959652 -235.305499741 -235.305499741 Force two-norm initial, final = 0.659961 1.39883e-06 Force max component initial, final = 0.551008 3.46974e-07 Final line search alpha, max atom move = 1 3.46974e-07 Iterations, force evaluations = 1861 3722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41542 | 0.41542 | 0.41542 | 0.0 | 44.92 Neigh | 0.35791 | 0.35791 | 0.35791 | 0.0 | 38.70 Comm | 0.060179 | 0.060179 | 0.060179 | 0.0 | 6.51 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.03 Modify | 0.0014625 | 0.0014625 | 0.0014625 | 0.0 | 0.16 Other | | 0.08952 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1887 Dangerous builds = 1686 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996910 -235.31682 -235.31682 -159.65729 -87.374207 -130.80037 -260.7973 -235.31682 0 997000 -235.31925 -235.31925 -1.3629612 -1.4772157 -1.2548695 -1.3567984 -235.31925 0 997100 -235.31943 -235.31943 -4.7966012 -4.9967534 -5.3672309 -4.0258193 -235.31943 0 997200 -235.31953 -235.31953 0.10068558 -3.7432282 -6.4195464 10.464831 -235.31953 0 997300 -235.31954 -235.31954 0.099480019 0.20354342 0.13510935 -0.040212717 -235.31954 0 997400 -235.31954 -235.31954 -0.24053941 0.22218935 -0.71476109 -0.22904649 -235.31954 0 997500 -235.31954 -235.31954 -0.11336429 -0.092365039 -0.11831882 -0.129409 -235.31954 0 997600 -235.31954 -235.31954 -0.031834754 -0.024491123 -0.038874502 -0.032138636 -235.31954 0 997700 -235.31954 -235.31954 0.049511125 0.012167252 0.0534294 0.082936723 -235.31954 0 997800 -235.31954 -235.31954 0.0018826088 0.0018354915 0.0014930788 0.002319256 -235.31954 0 997900 -235.31954 -235.31954 4.6971642e-05 0.00013085218 3.8683728e-05 -2.8620985e-05 -235.31954 0 997976 -235.31954 -235.31954 8.6312618e-08 1.5992207e-05 2.3973755e-05 -3.9707024e-05 -235.31954 0 Loop time of 0.356219 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.316823488 -235.319543918 -235.319543918 Force two-norm initial, final = 0.65745 1.51365e-07 Force max component initial, final = 0.559031 8.5127e-08 Final line search alpha, max atom move = 0.5 4.25635e-08 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22062 | 0.22062 | 0.22062 | 0.0 | 61.93 Neigh | 0.067906 | 0.067906 | 0.067906 | 0.0 | 19.06 Comm | 0.020067 | 0.020067 | 0.020067 | 0.0 | 5.63 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.04 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.21 Other | | 0.04675 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 363 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997976 -235.33327 -235.33327 -189.01114 -88.761345 -146.45472 -331.81736 -235.33327 0 998000 -235.33633 -235.33633 -66.166722 -56.311269 -50.39242 -91.796477 -235.33633 0 998100 -235.33818 -235.33818 -22.377762 -36.80313 -50.66669 20.336534 -235.33818 0 998200 -235.33919 -235.33919 14.389821 19.900521 25.524405 -2.2554641 -235.33919 0 998300 -235.33978 -235.33978 -26.075136 -23.947968 -22.436676 -31.840764 -235.33978 0 998400 -235.34021 -235.34021 -10.309962 -16.574127 -23.352859 8.9970989 -235.34021 0 998500 -235.34043 -235.34043 7.3158852 9.8939119 12.794107 -0.74036353 -235.34043 0 998600 -235.34059 -235.34059 -14.362504 -13.262625 -12.387399 -17.437489 -235.34059 0 998700 -235.34072 -235.34072 -6.6106034 -10.945774 -15.810417 6.9243813 -235.34072 0 998800 -235.34082 -235.34082 4.9468026 6.60503 8.5450283 -0.30965028 -235.34082 0 998900 -235.34089 -235.34089 -10.126651 -9.3786806 -8.7577008 -12.243572 -235.34089 0 999000 -235.34096 -235.34096 -5.0341487 -7.9237211 -11.26867 4.0899451 -235.34096 0 999100 -235.34107 -235.34107 -3.4693414 -1.9189571 -0.22910845 -8.2599586 -235.34107 0 999200 -235.34111 -235.34111 4.2646888 2.5191116 0.61939604 9.6555587 -235.34111 0 999300 -235.34114 -235.34114 -7.6503445 -8.7736294 -10.214719 -3.9626849 -235.34114 0 999400 -235.34117 -235.34117 -2.9149347 -1.6157856 -0.18555308 -6.9434654 -235.34117 0 999500 -235.3412 -235.3412 3.6059979 2.1155787 0.47751204 8.2249028 -235.3412 0 999600 -235.34123 -235.34123 -6.5137285 -7.4538293 -8.669387 -3.4179692 -235.34123 0 999700 -235.34125 -235.34125 -2.670392 -1.4943402 -0.19057051 -6.3262654 -235.34125 0 999800 -235.34127 -235.34127 3.4710841 2.2906419 0.9959726 7.1266379 -235.34127 0 999900 -235.34129 -235.34129 -5.5771497 -6.3548506 -7.3687205 -3.0078781 -235.34129 0 1000000 -235.34131 -235.34131 -2.4615607 -1.361036 -0.13306709 -5.8905791 -235.34131 0 1000100 -235.34132 -235.34132 3.2432816 2.2644938 1.1923477 6.2730035 -235.34132 0 1000200 -235.34134 -235.34134 -4.9056186 -5.5651026 -6.4314065 -2.7203466 -235.34134 0 1000300 -235.34136 -235.34136 -2.2822888 -1.2460799 -0.083942202 -5.5168444 -235.34136 0 1000400 -235.34137 -235.34137 3.0002768 2.1456143 1.2087018 5.6465142 -235.34137 0 1000500 -235.34138 -235.34138 -4.4115074 -4.9964236 -5.7680283 -2.4700702 -235.34138 0 1000600 -235.34139 -235.34139 -1.9437248 -1.0016806 0.060984083 -4.8904777 -235.34139 0 1000700 -235.34141 -235.34141 2.7636567 1.9621459 1.0796701 5.249154 -235.34141 0 1000800 -235.34142 -235.34142 -3.9731376 -4.5158991 -5.2308903 -2.1726235 -235.34142 0 1000900 -235.34143 -235.34143 -1.672826 -0.80172425 0.18596053 -4.4027142 -235.34143 0 1001000 -235.34144 -235.34144 2.7572596 2.0327442 1.2379913 5.0010434 -235.34144 0 1001100 -235.34145 -235.34145 -3.5093971 -4.0337001 -4.7189979 -1.7754933 -235.34145 0 1001200 -235.34146 -235.34146 -1.4551678 -0.6370197 0.29511161 -4.0235953 -235.34146 0 1001300 -235.34146 -235.34146 2.7458918 2.0910464 1.3759216 4.7707074 -235.34146 0 1001400 -235.34147 -235.34147 -3.1226858 -3.6252825 -4.278474 -1.4643007 -235.34147 0 1001500 -235.34148 -235.34148 -1.2389526 -0.4667938 0.41750655 -3.6675705 -235.34148 0 1001600 -235.34149 -235.34149 2.6297155 2.0055878 1.3226835 4.5608751 -235.34149 0 1001700 -235.3415 -235.3415 -2.7602726 -3.2382251 -3.8562161 -1.1863765 -235.3415 0 1001800 -235.3415 -235.3415 -1.0761086 -0.30811844 0.57623542 -3.4964428 -235.3415 0 1001900 -235.34151 -235.34151 2.4467698 1.8407082 1.1740628 4.3255384 -235.34151 0 1002000 -235.34152 -235.34152 -2.4261779 -2.8755865 -3.4542001 -0.94874702 -235.34152 0 1002100 -235.34152 -235.34152 -0.83558488 -0.011896764 0.94493673 -3.4397946 -235.34152 0 1002200 -235.34153 -235.34153 2.1879381 1.5047766 0.74050264 4.3185352 -235.34153 0 1002300 -235.34171 -235.34171 -0.42104402 1.4561361 -0.043870926 -2.6753973 -235.34171 0 1002400 -235.34172 -235.34172 -0.43251367 -0.94963447 -0.16208112 -0.18582543 -235.34172 0 1002500 -235.34172 -235.34172 -0.22790292 -0.12604969 -0.46387944 -0.093779621 -235.34172 0 1002600 -235.34172 -235.34172 2.2126101 1.9516911 1.7976781 2.8884612 -235.34172 0 1002700 -235.34172 -235.34172 -0.013076005 -0.012983916 -0.04673022 0.020486122 -235.34172 0 1002770 -235.34172 -235.34172 -0.0077161722 -0.0019138487 -0.0052810358 -0.015953632 -235.34172 0 Loop time of 2.89434 on 1 procs for 4794 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 = -235.333271761 -235.341718186 -235.341718186 Force two-norm initial, final = 0.809862 3.79061e-05 Force max component initial, final = 0.710967 3.41923e-05 Final line search alpha, max atom move = 1 3.41923e-05 Iterations, force evaluations = 4794 9586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0956 | 1.0956 | 1.0956 | 0.0 | 37.85 Neigh | 1.3614 | 1.3614 | 1.3614 | 0.0 | 47.04 Comm | 0.19572 | 0.19572 | 0.19572 | 0.0 | 6.76 Output | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.02 Modify | 0.0037899 | 0.0037899 | 0.0037899 | 0.0 | 0.13 Other | | 0.2372 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 7126 Dangerous builds = 6400 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002770 -235.36891 -235.36891 -131.45233 -70.952524 -56.915528 -266.48895 -235.36891 0 1002800 -235.37048 -235.37048 -32.421957 -18.274999 -5.423279 -73.567592 -235.37048 0 1002900 -235.37212 -235.37212 22.764412 14.636759 5.9124115 47.744066 -235.37212 0 1003000 -235.37266 -235.37266 -23.439385 -26.82905 -31.305641 -12.183463 -235.37266 0 1003100 -235.37287 -235.37287 -6.8314103 -3.9828088 -0.60564642 -15.905776 -235.37287 0 1003200 -235.37298 -235.37298 6.6292366 4.2518401 1.3381654 14.297704 -235.37298 0 1003300 -235.37304 -235.37304 -9.6273513 -10.990202 -12.908757 -4.9830948 -235.37304 0 1003400 -235.37309 -235.37309 -3.4307281 -1.9977079 -0.19593277 -8.0985435 -235.37309 0 1003500 -235.37325 -235.37325 -1.8017786 -2.9980849 -4.657251 2.2500002 -235.37325 0 1003600 -235.37326 -235.37326 2.190059 2.7318538 3.5043982 0.33392514 -235.37326 0 1003700 -235.37327 -235.37327 -2.8259144 -2.4928 -2.0883188 -3.8966245 -235.37327 0 1003800 -235.37327 -235.37327 -1.301197 -2.1188351 -3.2470303 1.4622744 -235.37327 0 1003900 -235.37337 -235.37337 -3.3211641 -3.3608462 -2.163408 -4.4392381 -235.37337 0 1004000 -235.3734 -235.3734 2.7630505 3.5508293 4.3545772 0.38374512 -235.3734 0 1004100 -235.37341 -235.37341 -0.005866123 0.087386416 -0.057662894 -0.047321892 -235.37341 0 1004200 -235.37341 -235.37341 -0.002893828 -0.027555156 0.002420767 0.016452905 -235.37341 0 1004285 -235.37341 -235.37341 3.9038207e-05 5.0288042e-05 -0.00017565286 0.00024247944 -235.37341 0 Loop time of 0.848798 on 1 procs for 1515 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 = -235.368906992 -235.373407017 -235.373407017 Force two-norm initial, final = 0.616263 1.91302e-06 Force max component initial, final = 0.570582 5.49439e-07 Final line search alpha, max atom move = 1 5.49439e-07 Iterations, force evaluations = 1515 3029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33783 | 0.33783 | 0.33783 | 0.0 | 39.80 Neigh | 0.3794 | 0.3794 | 0.3794 | 0.0 | 44.70 Comm | 0.056903 | 0.056903 | 0.056903 | 0.0 | 6.70 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.03 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.14 Other | | 0.07321 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1958 Dangerous builds = 1737 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004285 -235.39472 -235.39472 -3.8486614 -1.5347829 42.977493 -52.988695 -235.39472 0 1004300 -235.39504 -235.39504 -3.7693703 -3.1556411 -6.6791074 -1.4733625 -235.39504 0 1004400 -235.39506 -235.39506 -0.74897436 -0.9572478 0.20326685 -1.4929421 -235.39506 0 1004500 -235.39506 -235.39506 0.1137752 0.19968385 0.057369681 0.084272079 -235.39506 0 1004600 -235.39506 -235.39506 0.033954174 0.0070022778 0.029767091 0.065093152 -235.39506 0 1004700 -235.39506 -235.39506 -0.0028650937 0.0042094254 -0.00051647058 -0.012288236 -235.39506 0 1004800 -235.39506 -235.39506 -0.0032111199 0.00036479718 -0.002964443 -0.0070337138 -235.39506 0 1004900 -235.39506 -235.39506 -0.0074445559 -0.0095700261 -0.016947265 0.0041836233 -235.39506 0 1005000 -235.39506 -235.39506 -0.0012365784 0.0080917596 -0.0045397057 -0.007261789 -235.39506 0 1005044 -235.39506 -235.39506 -0.0031876985 -0.0035251638 -0.0031053729 -0.0029325587 -235.39506 0 Loop time of 0.197953 on 1 procs for 759 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.39472323 -235.395057558 -235.395057558 Force two-norm initial, final = 0.152155 1.21259e-05 Force max component initial, final = 0.113416 7.54537e-06 Final line search alpha, max atom move = 1 7.54537e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14527 | 0.14527 | 0.14527 | 0.0 | 73.39 Neigh | 0.011703 | 0.011703 | 0.011703 | 0.0 | 5.91 Comm | 0.010043 | 0.010043 | 0.010043 | 0.0 | 5.07 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.05 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.26 Other | | 0.03031 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 66 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005044 -235.40029 -235.40029 90.832532 46.987216 98.678406 126.83198 -235.40029 0 1005100 -235.40071 -235.40071 -8.2272781 -8.058404 -8.0489231 -8.5745072 -235.40071 0 1005200 -235.40074 -235.40074 -1.1354131 -1.4510011 -1.5239372 -0.43130095 -235.40074 0 1005300 -235.40074 -235.40074 0.64140098 0.49173904 0.79939435 0.63306955 -235.40074 0 1005400 -235.40074 -235.40074 -0.0098190182 -0.040656838 0.018207148 -0.0070073643 -235.40074 0 1005467 -235.40074 -235.40074 0.0017876871 0.0011915827 -0.0011695807 0.0053410594 -235.40074 0 Loop time of 0.134732 on 1 procs for 423 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 = -235.400287803 -235.400738251 -235.400738251 Force two-norm initial, final = 0.360671 1.96556e-05 Force max component initial, final = 0.271469 1.14323e-05 Final line search alpha, max atom move = 1 1.14323e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082418 | 0.082418 | 0.082418 | 0.0 | 61.17 Neigh | 0.026884 | 0.026884 | 0.026884 | 0.0 | 19.95 Comm | 0.0076604 | 0.0076604 | 0.0076604 | 0.0 | 5.69 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.03 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.22 Other | | 0.01743 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 152 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005467 -235.39386 -235.39386 160.90814 86.18016 124.79743 271.74682 -235.39386 0 1005500 -235.39613 -235.39613 -5.4803597 -11.593079 -13.123988 8.2759875 -235.39613 0 1005600 -235.39624 -235.39624 4.4989147 7.1536678 7.8218617 -1.4787853 -235.39624 0 1005700 -235.39631 -235.39631 -8.9742809 -8.1498454 -7.9419596 -10.831038 -235.39631 0 1005800 -235.39636 -235.39636 -3.2876 -6.4427109 -7.221615 3.8015261 -235.39636 0 1005900 -235.39639 -235.39639 2.5728616 4.1439056 4.5321094 -0.95743011 -235.39639 0 1006000 -235.39642 -235.39642 -5.4449362 -4.8682496 -4.7243191 -6.74224 -235.39642 0 1006100 -235.39644 -235.39644 -1.9845641 -3.960809 -4.4422756 2.4493924 -235.39644 0 1006200 -235.39647 -235.39647 4.328162 6.883422 7.5066664 -1.4056024 -235.39647 0 1006300 -235.39649 -235.39649 -3.3640892 -2.8719042 -2.7534444 -4.466919 -235.39649 0 1006400 -235.39649 -235.39649 -1.407204 -2.8372087 -3.1828801 1.7984767 -235.39649 0 1006500 -235.3965 -235.3965 2.4915673 3.196717 3.3682633 0.90972171 -235.3965 0 1006600 -235.39661 -235.39661 -4.5576099 -6.5732532 -7.0198178 -0.079758533 -235.39661 0 1006700 -235.39663 -235.39663 -0.14696305 -0.19076285 -0.1439569 -0.1061694 -235.39663 0 1006800 -235.39663 -235.39663 0.46400109 0.54369535 0.39511679 0.45319113 -235.39663 0 1006900 -235.39663 -235.39663 -0.033216739 -0.012853669 -0.056449435 -0.030347114 -235.39663 0 1007000 -235.39663 -235.39663 -0.0093113995 -0.032602986 0.02080709 -0.016138302 -235.39663 0 1007100 -235.39663 -235.39663 -0.0027980892 0.0039410826 -0.011651247 -0.00068410286 -235.39663 0 1007200 -235.39663 -235.39663 -0.014168735 -0.0053583884 -0.020596601 -0.016551215 -235.39663 0 1007300 -235.39663 -235.39663 0.00065661478 -0.00093138327 0.00082813068 0.0020730969 -235.39663 0 1007400 -235.39663 -235.39663 8.681906e-05 0.00011098406 8.7599902e-05 6.1873221e-05 -235.39663 0 1007500 -235.39663 -235.39663 2.7389813e-08 -5.4789725e-07 2.3634494e-07 3.9372175e-07 -235.39663 0 1007538 -235.39663 -235.39663 3.5091389e-09 1.3937636e-08 5.009729e-09 -8.419948e-09 -235.39663 0 Loop time of 0.943684 on 1 procs for 2071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.393860108 -235.396626722 -235.396626722 Force two-norm initial, final = 0.675262 7.15836e-11 Force max component initial, final = 0.581745 2.98536e-11 Final line search alpha, max atom move = 1 2.98536e-11 Iterations, force evaluations = 2071 4142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44372 | 0.44372 | 0.44372 | 0.0 | 47.02 Neigh | 0.34237 | 0.34237 | 0.34237 | 0.0 | 36.28 Comm | 0.060345 | 0.060345 | 0.060345 | 0.0 | 6.39 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.03 Modify | 0.0015726 | 0.0015726 | 0.0015726 | 0.0 | 0.17 Other | | 0.09539 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1849 Dangerous builds = 1655 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007538 -235.38694 -235.38694 177.68162 96.969332 130.84532 305.2302 -235.38694 0 1007600 -235.38995 -235.38995 3.1614063 1.2123841 0.96421303 7.3076217 -235.38995 0 1007700 -235.38997 -235.38997 -4.4786577 -5.4248338 -5.5246742 -2.4864652 -235.38997 0 1007800 -235.38998 -235.38998 -1.6163403 -0.28271444 -0.11270346 -4.4536029 -235.38998 0 1007900 -235.39004 -235.39004 -2.8449842 -1.9623675 -1.8391291 -4.7334559 -235.39004 0 1008000 -235.39012 -235.39012 0.13036734 4.2754753 -6.13191 2.2475367 -235.39012 0 1008100 -235.39013 -235.39013 0.14639066 0.022993472 0.13490449 0.28127401 -235.39013 0 1008200 -235.39013 -235.39013 -0.12688893 -0.10205255 -0.0056458321 -0.27296839 -235.39013 0 1008300 -235.39013 -235.39013 0.087077108 0.081392164 0.081033185 0.098805974 -235.39013 0 1008400 -235.39013 -235.39013 -0.019740643 -0.022150555 -0.026728831 -0.010342543 -235.39013 0 1008500 -235.39013 -235.39013 -0.016999854 -0.032101775 -0.0067039937 -0.012193794 -235.39013 0 1008600 -235.39013 -235.39013 -0.13679031 -0.12929101 -0.15502094 -0.12605899 -235.39013 0 1008700 -235.39013 -235.39013 0.044361918 0.04221249 0.050125619 0.040747644 -235.39013 0 1008800 -235.39013 -235.39013 0.0050853876 0.007800519 0.005112259 0.0023433847 -235.39013 0 1008900 -235.39013 -235.39013 3.5431091e-05 3.0418702e-05 9.5007947e-05 -1.9133377e-05 -235.39013 0 1009000 -235.39013 -235.39013 7.5159182e-05 8.4325972e-05 6.8536441e-05 7.2615132e-05 -235.39013 0 1009100 -235.39013 -235.39013 -3.1930729e-07 -1.1131798e-07 3.33219e-07 -1.1798229e-06 -235.39013 0 1009200 -235.39013 -235.39013 -2.8499827e-07 3.6036251e-07 -1.3186017e-06 1.0324435e-07 -235.39013 0 1009278 -235.39013 -235.39013 1.5734097e-08 8.1615842e-08 6.1743458e-08 -9.6157009e-08 -235.39013 0 Loop time of 0.627349 on 1 procs for 1740 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 = -235.386935618 -235.390130334 -235.390130334 Force two-norm initial, final = 0.750985 3.05068e-10 Force max component initial, final = 0.653633 2.0589e-10 Final line search alpha, max atom move = 1 2.0589e-10 Iterations, force evaluations = 1740 3478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36748 | 0.36748 | 0.36748 | 0.0 | 58.58 Neigh | 0.1424 | 0.1424 | 0.1424 | 0.0 | 22.70 Comm | 0.036293 | 0.036293 | 0.036293 | 0.0 | 5.79 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.04 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.22 Other | | 0.07956 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 718 Dangerous builds = 636 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009278 -235.37745 -235.37745 145.69786 66.6367 124.0664 246.39047 -235.37745 0 1009300 -235.37889 -235.37889 -7.1412568 -12.18401 -8.2444962 -0.99526406 -235.37889 0 1009400 -235.37905 -235.37905 -2.1077798 -0.51226341 -0.53389034 -5.2771855 -235.37905 0 1009500 -235.37906 -235.37906 2.7179531 1.6501375 1.6519292 4.8517925 -235.37906 0 1009600 -235.37907 -235.37907 -2.6058869 -3.3594646 -3.3209143 -1.1372817 -235.37907 0 1009700 -235.37907 -235.37907 -0.91587297 0.3940856 0.37167314 -3.5133776 -235.37907 0 1009800 -235.37914 -235.37914 -0.45671856 -1.4971665 -1.4673565 1.5943673 -235.37914 0 1009900 -235.37916 -235.37916 0.18314822 0.48755977 0.46855363 -0.40666874 -235.37916 0 1010000 -235.37916 -235.37916 0.39113404 0.64072752 0.22672856 0.30594603 -235.37916 0 1010100 -235.37916 -235.37916 0.037808603 0.011246512 0.062725582 0.039453715 -235.37916 0 1010200 -235.37916 -235.37916 0.026924723 0.037401021 0.012361506 0.031011642 -235.37916 0 1010300 -235.37916 -235.37916 0.029122406 0.042737561 -0.0047077008 0.049337357 -235.37916 0 1010400 -235.37916 -235.37916 0.0075637476 -0.027487526 -0.0013067045 0.051485473 -235.37916 0 1010500 -235.37916 -235.37916 -0.0061704726 -0.0079793426 -0.0049420861 -0.0055899891 -235.37916 0 1010600 -235.37916 -235.37916 -1.2908208e-05 -8.4440622e-05 0.00014945645 -0.00010374046 -235.37916 0 1010700 -235.37916 -235.37916 -8.4682154e-06 -7.1201882e-06 -7.9062558e-06 -1.0378202e-05 -235.37916 0 1010800 -235.37916 -235.37916 -6.3477715e-07 -1.319346e-06 -5.1232162e-07 -7.2663818e-08 -235.37916 0 1010847 -235.37916 -235.37916 -6.1900668e-08 -5.1465315e-08 -6.6683955e-08 -6.7552733e-08 -235.37916 0 Loop time of 0.598148 on 1 procs for 1569 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 = -235.377453678 -235.379159643 -235.379159643 Force two-norm initial, final = 0.614751 2.32228e-10 Force max component initial, final = 0.527812 1.44703e-10 Final line search alpha, max atom move = 1 1.44703e-10 Iterations, force evaluations = 1569 3137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32867 | 0.32867 | 0.32867 | 0.0 | 54.95 Neigh | 0.16176 | 0.16176 | 0.16176 | 0.0 | 27.04 Comm | 0.0357 | 0.0357 | 0.0357 | 0.0 | 5.97 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.04 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.19 Other | | 0.07064 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 869 Dangerous builds = 759 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010847 -235.35878 -235.35878 99.512418 18.200742 97.720204 182.61631 -235.35878 0 1010900 -235.3595 -235.3595 -6.4036748 -7.9384274 -7.7393554 -3.5332416 -235.3595 0 1011000 -235.35953 -235.35953 -2.904188 -0.71596113 -1.095518 -6.9010849 -235.35953 0 1011100 -235.35954 -235.35954 3.0021754 1.5361545 1.7883576 5.6820142 -235.35954 0 1011200 -235.35956 -235.35956 -4.4821542 -8.1736632 -7.4393144 2.1665152 -235.35956 0 1011300 -235.35963 -235.35963 -0.5723166 -1.7396185 -1.4386905 1.4613592 -235.35963 0 1011400 -235.35963 -235.35963 1.0532414 0.97123047 2.3990013 -0.21050759 -235.35963 0 1011500 -235.35963 -235.35963 -0.012973599 -0.012240111 -0.0065935819 -0.020087106 -235.35963 0 1011600 -235.35963 -235.35963 4.4397379e-05 0.0095387048 0.010961964 -0.020367476 -235.35963 0 1011637 -235.35963 -235.35963 -0.00063973407 -0.0026151663 -0.0076013113 0.0082972754 -235.35963 0 Loop time of 0.35423 on 1 procs for 790 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.358777035 -235.359633791 -235.359633791 Force two-norm initial, final = 0.45016 2.50025e-05 Force max component initial, final = 0.391304 1.77775e-05 Final line search alpha, max atom move = 1 1.77775e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16907 | 0.16907 | 0.16907 | 0.0 | 47.73 Neigh | 0.1255 | 0.1255 | 0.1255 | 0.0 | 35.43 Comm | 0.022533 | 0.022533 | 0.022533 | 0.0 | 6.36 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.16 Other | | 0.03643 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 660 Dangerous builds = 575 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011637 -235.33055 -235.33055 61.624884 -24.759139 62.296288 147.3375 -235.33055 0 1011700 -235.3311 -235.3311 -8.7413746 -7.5420796 -7.8734365 -10.808608 -235.3311 0 1011800 -235.33113 -235.33113 -2.4588407 -5.6189947 -4.5190497 2.7615222 -235.33113 0 1011900 -235.33115 -235.33115 2.253887 3.6219184 3.1399601 -0.00021737272 -235.33115 0 1012000 -235.33118 -235.33118 -4.286643 -7.1884381 -6.1703578 0.49886695 -235.33118 0 1012100 -235.33121 -235.33121 -0.20696589 -0.53458119 -0.41134446 0.32502799 -235.33121 0 1012200 -235.33121 -235.33121 -0.1006156 -0.070801976 -0.11607546 -0.11496935 -235.33121 0 1012300 -235.33121 -235.33121 0.014468961 -0.0071103321 0.054821722 -0.0043045056 -235.33121 0 1012400 -235.33121 -235.33121 -0.0049703075 0.016201991 -0.00032870819 -0.030784205 -235.33121 0 1012500 -235.33121 -235.33121 0.0037442002 -0.0028365701 0.0090900892 0.0049790813 -235.33121 0 1012600 -235.33121 -235.33121 0.00065034016 0.00047100344 9.0630767e-05 0.0013893863 -235.33121 0 1012700 -235.33121 -235.33121 0.00013602491 -0.00016969887 0.00070418248 -0.00012640888 -235.33121 0 1012728 -235.33121 -235.33121 -5.7635501e-05 -6.8945736e-05 7.9749222e-05 -0.00018370999 -235.33121 0 Loop time of 0.42061 on 1 procs for 1091 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.330547784 -235.331213961 -235.331213961 Force two-norm initial, final = 0.351854 1.1238e-06 Force max component initial, final = 0.315766 3.93645e-07 Final line search alpha, max atom move = 0.5 1.96822e-07 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22485 | 0.22485 | 0.22485 | 0.0 | 53.46 Neigh | 0.12079 | 0.12079 | 0.12079 | 0.0 | 28.72 Comm | 0.025475 | 0.025475 | 0.025475 | 0.0 | 6.06 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.04 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.19 Other | | 0.04853 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 644 Dangerous builds = 552 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012728 -235.29825 -235.29825 70.409403 -7.8524266 44.412718 174.66792 -235.29825 0 1012800 -235.29924 -235.29924 3.5262559 1.1480315 2.1436616 7.2870744 -235.29924 0 1012900 -235.29926 -235.29926 -4.007414 -5.1842739 -4.6530233 -2.1849449 -235.29926 0 1013000 -235.29927 -235.29927 -1.2308607 0.42487652 -0.26943509 -3.8480234 -235.29927 0 1013100 -235.29928 -235.29928 2.3128995 1.1035711 1.6046781 4.2304494 -235.29928 0 1013200 -235.29928 -235.29928 -1.8116247 -3.1422257 -2.5640895 0.27144113 -235.29928 0 1013300 -235.29933 -235.29933 4.3810576 6.2382765 4.857562 2.0473342 -235.29933 0 1013400 -235.29933 -235.29933 -0.39711822 -0.74560522 0.036220986 -0.48197041 -235.29933 0 1013500 -235.29933 -235.29933 -0.0031860019 0.00031843208 -0.0046324591 -0.0052439786 -235.29933 0 1013600 -235.29933 -235.29933 -0.015647323 -0.023206374 -0.02054172 -0.0031938741 -235.29933 0 1013700 -235.29933 -235.29933 0.0049313492 0.0046196262 0.0046903186 0.0054841028 -235.29933 0 1013800 -235.29933 -235.29933 0.00091680767 0.00090081243 0.00089392777 0.00095568282 -235.29933 0 1013837 -235.29933 -235.29933 7.4556496e-05 0.00022745731 9.078906e-05 -9.4576885e-05 -235.29933 0 Loop time of 0.461058 on 1 procs for 1109 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.298248053 -235.299333911 -235.299333911 Force two-norm initial, final = 0.394236 6.57312e-07 Force max component initial, final = 0.374379 4.87692e-07 Final line search alpha, max atom move = 1 4.87692e-07 Iterations, force evaluations = 1109 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22617 | 0.22617 | 0.22617 | 0.0 | 49.05 Neigh | 0.15701 | 0.15701 | 0.15701 | 0.0 | 34.05 Comm | 0.028762 | 0.028762 | 0.028762 | 0.0 | 6.24 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.03 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.17 Other | | 0.04822 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 858 Dangerous builds = 752 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013837 -235.27159 -235.27159 110.69263 62.845005 35.382895 233.84998 -235.27159 0 1013900 -235.27379 -235.27379 -4.1652365 -9.1791321 -7.229071 3.9124937 -235.27379 0 1014000 -235.27382 -235.27382 2.619504 4.4541907 3.7547697 -0.35044853 -235.27382 0 1014100 -235.27384 -235.27384 -4.4511681 -3.7305662 -4.0063413 -5.6165967 -235.27384 0 1014200 -235.2739 -235.2739 -0.73196591 -1.4018279 -1.1549468 0.36087693 -235.2739 0 1014300 -235.27395 -235.27395 -2.5166231 -3.9436216 -3.1953642 -0.41088341 -235.27395 0 1014400 -235.27397 -235.27397 -0.52420545 -0.55672075 -0.4308114 -0.58508421 -235.27397 0 1014500 -235.27397 -235.27397 0.14523288 0.070858655 0.18593894 0.17890105 -235.27397 0 1014600 -235.27397 -235.27397 0.033054069 0.033594401 0.022311828 0.043255977 -235.27397 0 1014700 -235.27397 -235.27397 0.00015492026 -0.0010319206 0.00014127203 0.0013554093 -235.27397 0 1014800 -235.27397 -235.27397 0.00013810077 8.3618046e-06 -0.00038416277 0.00079010328 -235.27397 0 1014895 -235.27397 -235.27397 5.0163938e-05 8.9263672e-05 4.6983507e-05 1.4244635e-05 -235.27397 0 Loop time of 0.425519 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 = -235.271593187 -235.273969124 -235.273969124 Force two-norm initial, final = 0.535921 9.8385e-07 Force max component initial, final = 0.501291 3.6442e-07 Final line search alpha, max atom move = 0.5 1.8221e-07 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21509 | 0.21509 | 0.21509 | 0.0 | 50.55 Neigh | 0.13608 | 0.13608 | 0.13608 | 0.0 | 31.98 Comm | 0.026816 | 0.026816 | 0.026816 | 0.0 | 6.30 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.18 Other | | 0.04663 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 718 Dangerous builds = 630 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014895 -235.26181 -235.26181 124.71493 114.13135 24.918139 235.09532 -235.26181 0 1014900 -235.26252 -235.26252 -170.08685 -364.36137 -82.775738 -63.123437 -235.26252 0 1015000 -235.26386 -235.26386 9.6081118 15.681957 14.387721 -1.2453426 -235.26386 0 1015100 -235.26404 -235.26404 -12.211013 -10.857367 -11.186326 -14.589345 -235.26404 0 1015200 -235.26411 -235.26411 -3.947535 -8.3767788 -7.659355 4.1935288 -235.26411 0 1015300 -235.26415 -235.26415 2.8415244 4.7397738 4.4281676 -0.64336821 -235.26415 0 1015400 -235.26417 -235.26417 -5.2434776 -4.5731277 -4.7028371 -6.454468 -235.26417 0 1015500 -235.26419 -235.26419 -1.9674266 -4.2661931 -3.9117704 2.2756837 -235.26419 0 1015600 -235.2642 -235.2642 2.3554362 3.5159613 3.3392188 0.21112867 -235.2642 0 1015700 -235.26421 -235.26421 -3.2156783 -2.6148595 -2.7199388 -4.3122367 -235.26421 0 1015800 -235.26422 -235.26422 -1.4342218 -3.1051921 -2.8521652 1.654692 -235.26422 0 1015900 -235.26423 -235.26423 2.9032442 3.5698203 3.4751291 1.664783 -235.26423 0 1016000 -235.26424 -235.26424 0.39865464 -0.16190299 -0.07485398 1.4327209 -235.26424 0 1016100 -235.26431 -235.26431 0.40524606 1.3042279 1.0634081 -1.1518979 -235.26431 0 1016200 -235.26431 -235.26431 0.085677819 0.051875894 0.096196002 0.10896156 -235.26431 0 1016300 -235.26431 -235.26431 -0.0032183411 -0.027051485 -0.038594646 0.055991107 -235.26431 0 1016400 -235.26431 -235.26431 0.0078291282 0.024782851 -0.05176411 0.050468644 -235.26431 0 1016500 -235.26431 -235.26431 -0.013748275 -0.012387648 -0.011629458 -0.017227718 -235.26431 0 1016507 -235.26431 -235.26431 0.00018065573 0.0092419242 -0.0040233609 -0.0046765961 -235.26431 0 Loop time of 0.845104 on 1 procs for 1612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.261806054 -235.264311011 -235.264311011 Force two-norm initial, final = 0.573888 2.41531e-05 Force max component initial, final = 0.504073 1.98109e-05 Final line search alpha, max atom move = 1 1.98109e-05 Iterations, force evaluations = 1612 3222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35207 | 0.35207 | 0.35207 | 0.0 | 41.66 Neigh | 0.35885 | 0.35885 | 0.35885 | 0.0 | 42.46 Comm | 0.056935 | 0.056935 | 0.056935 | 0.0 | 6.74 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.03 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.14 Other | | 0.0758 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1919 Dangerous builds = 1718 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016507 -235.26304 -235.26304 26.789515 13.727069 8.6301004 58.011375 -235.26304 0 1016600 -235.26314 -235.26314 -4.8575775 -4.1852024 -4.2545107 -6.1330192 -235.26314 0 1016700 -235.26315 -235.26315 -1.2318711 -2.60931 -2.5074512 1.421148 -235.26315 0 1016800 -235.26316 -235.26316 0.29445968 0.08230136 0.36128172 0.43979595 -235.26316 0 1016900 -235.26316 -235.26316 0.74133008 0.44514995 1.0038161 0.77502421 -235.26316 0 1017000 -235.26316 -235.26316 -0.023620598 -0.070831982 -0.0070609362 0.0070311238 -235.26316 0 1017100 -235.26316 -235.26316 -0.023156394 -0.043450746 0.025763801 -0.051782237 -235.26316 0 1017148 -235.26316 -235.26316 -0.0071445278 -0.0055782633 -0.0072017454 -0.0086535749 -235.26316 0 Loop time of 0.239181 on 1 procs for 641 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 = -235.263038278 -235.263164735 -235.263164735 Force two-norm initial, final = 0.131818 3.2229e-05 Force max component initial, final = 0.124413 1.85576e-05 Final line search alpha, max atom move = 1 1.85576e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12737 | 0.12737 | 0.12737 | 0.0 | 53.25 Neigh | 0.070003 | 0.070003 | 0.070003 | 0.0 | 29.27 Comm | 0.014417 | 0.014417 | 0.014417 | 0.0 | 6.03 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.19 Other | | 0.02685 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 396 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017148 -235.26295 -235.26295 3.4991197 0.10524314 1.6248848 8.767231 -235.26295 0 1017200 -235.26295 -235.26295 -0.11477767 -0.23274581 -0.018088794 -0.093498414 -235.26295 0 1017300 -235.26295 -235.26295 -0.00022223003 -0.00025144933 0.0010200583 -0.0014352991 -235.26295 0 1017400 -235.26295 -235.26295 -0.00020583071 0.00012098909 0.00068100966 -0.0014194909 -235.26295 0 1017500 -235.26295 -235.26295 -0.0002656206 -0.00010832762 0.0003595586 -0.0010480928 -235.26295 0 1017600 -235.26295 -235.26295 -1.7358973e-07 5.0813578e-06 1.0456979e-06 -6.6478249e-06 -235.26295 0 1017660 -235.26295 -235.26295 -3.697377e-07 -3.6096595e-07 -4.0517475e-07 -3.4307239e-07 -235.26295 0 Loop time of 0.124831 on 1 procs for 512 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 = -235.262946197 -235.262948973 -235.262948973 Force two-norm initial, final = 0.0195021 1.37961e-09 Force max component initial, final = 0.0188033 8.68997e-10 Final line search alpha, max atom move = 1 8.68997e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096151 | 0.096151 | 0.096151 | 0.0 | 77.02 Neigh | 0.0017245 | 0.0017245 | 0.0017245 | 0.0 | 1.38 Comm | 0.0061681 | 0.0061681 | 0.0061681 | 0.0 | 4.94 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.05 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.28 Other | | 0.02038 | | | 16.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 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 : 1017660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017660 -235.26351 -235.26351 -9.3332383 -0.24410184 -4.2619204 -23.493693 -235.26351 0 1017700 -235.26353 -235.26353 -0.68296008 0.84862186 0.73900416 -3.6365062 -235.26353 0 1017800 -235.26353 -235.26353 -0.25601501 -0.22335554 -0.37791143 -0.16677804 -235.26353 0 1017900 -235.26353 -235.26353 0.0028976174 -0.012469205 0.019126506 0.002035551 -235.26353 0 1018000 -235.26353 -235.26353 0.0045890481 -0.0039002176 -0.0019813336 0.019648696 -235.26353 0 1018100 -235.26353 -235.26353 0.00049075534 0.0005325799 0.00043363558 0.00050605055 -235.26353 0 1018200 -235.26353 -235.26353 -8.3215542e-06 -6.7444803e-06 -8.6629644e-06 -9.557218e-06 -235.26353 0 1018300 -235.26353 -235.26353 -7.1883121e-08 -8.0866054e-08 -7.2090007e-08 -6.2693302e-08 -235.26353 0 1018373 -235.26353 -235.26353 -7.9544697e-10 9.5011053e-09 -1.2818383e-08 9.3093674e-10 -235.26353 0 Loop time of 0.196155 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.263512407 -235.263532752 -235.263532752 Force two-norm initial, final = 0.05223 3.57785e-11 Force max component initial, final = 0.0503878 2.74914e-11 Final line search alpha, max atom move = 1 2.74914e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14319 | 0.14319 | 0.14319 | 0.0 | 73.00 Neigh | 0.01118 | 0.01118 | 0.01118 | 0.0 | 5.70 Comm | 0.010103 | 0.010103 | 0.010103 | 0.0 | 5.15 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.05 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.28 Other | | 0.03104 | | | 15.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 64 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018373 -235.2661 -235.2661 -58.992333 -48.903254 -11.71943 -116.35431 -235.2661 0 1018400 -235.26632 -235.26632 -11.142494 -25.401807 -22.479638 14.453964 -235.26632 0 1018500 -235.2666 -235.2666 6.0101675 10.645996 9.5684206 -2.1839139 -235.2666 0 1018600 -235.26668 -235.26668 -8.0137684 -6.9224322 -7.1925479 -9.9263252 -235.26668 0 1018700 -235.26671 -235.26671 -1.9742043 -4.737752 -3.9714752 2.7866142 -235.26671 0 1018800 -235.26678 -235.26678 -2.0009533 -1.146131 -1.3810457 -3.4756833 -235.26678 0 1018900 -235.26678 -235.26678 -0.34337144 -0.85385273 -0.16255421 -0.01370737 -235.26678 0 1019000 -235.26678 -235.26678 0.014770722 -0.012012121 0.010480941 0.045843348 -235.26678 0 1019100 -235.26678 -235.26678 0.0097254176 0.051477483 -0.022794337 0.00049310712 -235.26678 0 1019200 -235.26678 -235.26678 0.0082250358 0.0017738348 0.011059137 0.011842136 -235.26678 0 1019278 -235.26678 -235.26678 0.0089806419 0.012851749 0.0060732032 0.0080169737 -235.26678 0 Loop time of 0.379665 on 1 procs for 905 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 = -235.266104047 -235.266783271 -235.266783271 Force two-norm initial, final = 0.27723 3.73426e-05 Force max component initial, final = 0.249546 2.75657e-05 Final line search alpha, max atom move = 1 2.75657e-05 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18781 | 0.18781 | 0.18781 | 0.0 | 49.47 Neigh | 0.12661 | 0.12661 | 0.12661 | 0.0 | 33.35 Comm | 0.02371 | 0.02371 | 0.02371 | 0.0 | 6.25 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.03 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.17 Other | | 0.04076 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 684 Dangerous builds = 599 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019278 -235.28113 -235.28113 -123.20094 -105.96017 -22.080032 -241.56262 -235.28113 0 1019300 -235.28198 -235.28198 39.535479 16.858254 24.100265 77.647918 -235.28198 0 1019400 -235.28332 -235.28332 -32.678862 -42.772971 -38.604211 -16.659405 -235.28332 0 1019500 -235.28368 -235.28368 -8.5809667 -1.4518682 -4.2344301 -20.056602 -235.28368 0 1019600 -235.28381 -235.28381 6.943407 2.2455263 4.1742831 14.410412 -235.28381 0 1019700 -235.28387 -235.28387 -8.3989191 -11.066912 -9.9170773 -4.2127674 -235.28387 0 1019800 -235.2839 -235.2839 -3.0786985 -0.43485864 -1.5212728 -7.2799639 -235.2839 0 1019900 -235.28393 -235.28393 3.6907081 1.5656207 2.4440172 7.0624863 -235.28393 0 1020000 -235.28401 -235.28401 -2.5225396 0.06364079 -1.0347111 -6.5965487 -235.28401 0 1020100 -235.28407 -235.28407 -7.0338407 -9.8725776 -8.8495008 -2.3794438 -235.28407 0 1020200 -235.28409 -235.28409 0.024183591 0.034533978 -0.019935257 0.057952053 -235.28409 0 1020300 -235.28409 -235.28409 0.20153257 0.45351521 0.16510569 -0.01402318 -235.28409 0 1020400 -235.28409 -235.28409 0.0052887231 0.048034262 0.010701491 -0.042869583 -235.28409 0 1020500 -235.28409 -235.28409 -0.0012242982 0.0075919421 -0.0067727479 -0.0044920886 -235.28409 0 1020600 -235.28409 -235.28409 -0.00087003162 -0.00066282093 -0.00073086374 -0.0012164102 -235.28409 0 1020700 -235.28409 -235.28409 6.0351643e-05 0.00015033263 4.7137124e-06 2.6008588e-05 -235.28409 0 1020710 -235.28409 -235.28409 -2.9498439e-05 -2.7772467e-05 -2.8241548e-05 -3.2481302e-05 -235.28409 0 Loop time of 0.673413 on 1 procs for 1432 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.28112532 -235.28408668 -235.28408668 Force two-norm initial, final = 0.57913 1.86891e-07 Force max component initial, final = 0.518015 6.96631e-08 Final line search alpha, max atom move = 1 6.96631e-08 Iterations, force evaluations = 1432 2864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30069 | 0.30069 | 0.30069 | 0.0 | 44.65 Neigh | 0.2638 | 0.2638 | 0.2638 | 0.0 | 39.17 Comm | 0.041998 | 0.041998 | 0.041998 | 0.0 | 6.24 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.04 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.15 Other | | 0.06564 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1306 Dangerous builds = 1161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020710 -235.31215 -235.31215 -92.367944 -37.782672 -30.869866 -208.45129 -235.31215 0 1020800 -235.31338 -235.31338 -14.94204 -2.9304211 -7.2144736 -34.681227 -235.31338 0 1020900 -235.31367 -235.31367 9.4302169 3.6067142 5.7594952 18.924441 -235.31367 0 1021000 -235.31375 -235.31375 -9.0840374 -11.927753 -10.752531 -4.5718285 -235.31375 0 1021100 -235.31379 -235.31379 -3.1723195 -0.48605232 -1.500036 -7.53087 -235.31379 0 1021200 -235.31381 -235.31381 3.3966293 1.6810921 2.3176964 6.1910994 -235.31381 0 1021300 -235.31383 -235.31383 -4.1151585 -5.3103635 -4.8128975 -2.2222146 -235.31383 0 1021400 -235.31384 -235.31384 -1.4886089 0.19309192 -0.45027078 -4.2086479 -235.31384 0 1021500 -235.31391 -235.31391 -2.5645063 -1.0539315 -7.9191705 1.2795831 -235.31391 0 1021600 -235.31392 -235.31392 0.025149619 0.090441184 0.0067881214 -0.021780448 -235.31392 0 1021700 -235.31392 -235.31392 -0.021381679 -0.039899132 -0.010730138 -0.013515767 -235.31392 0 1021800 -235.31392 -235.31392 -0.0057161343 -0.020577431 -0.0035931574 0.0070221854 -235.31392 0 1021807 -235.31392 -235.31392 0.00037756673 0.00027108475 0.00042288619 0.00043872924 -235.31392 0 Loop time of 0.577761 on 1 procs for 1097 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 = -235.312147236 -235.313921548 -235.313921548 Force two-norm initial, final = 0.468996 2.75165e-06 Force max component initial, final = 0.446892 9.40774e-07 Final line search alpha, max atom move = 0.5 4.70387e-07 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23708 | 0.23708 | 0.23708 | 0.0 | 41.03 Neigh | 0.24938 | 0.24938 | 0.24938 | 0.0 | 43.16 Comm | 0.038754 | 0.038754 | 0.038754 | 0.0 | 6.71 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.03 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.15 Other | | 0.05152 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1297 Dangerous builds = 1151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021807 -235.34444 -235.34444 -59.609918 18.527318 -45.4515 -151.90557 -235.34444 0 1021900 -235.34514 -235.34514 -5.8561396 -5.0728162 -5.2292216 -7.2663808 -235.34514 0 1022000 -235.34516 -235.34516 -1.8905855 -4.3748075 -3.7049683 2.4080192 -235.34516 0 1022100 -235.34517 -235.34517 2.2800841 3.5046053 3.1559443 0.1797026 -235.34517 0 1022200 -235.34522 -235.34522 -4.4573052 -6.4307437 -5.8713877 -1.0697842 -235.34522 0 1022300 -235.34523 -235.34523 0.56020845 0.72700709 0.80184037 0.15177788 -235.34523 0 1022400 -235.34523 -235.34523 0.00031706914 -0.16278346 -0.92318826 1.0869229 -235.34523 0 1022500 -235.34524 -235.34524 1.0603082 0.19650777 1.5204293 1.4639874 -235.34524 0 1022600 -235.34524 -235.34524 -0.011366867 -0.015418721 -0.018144305 -0.00053757402 -235.34524 0 1022700 -235.34524 -235.34524 -0.0079876492 -0.0081684583 -0.022501773 0.0067072842 -235.34524 0 1022800 -235.34524 -235.34524 -0.0040518338 -0.0062132914 -0.0087913977 0.0028491876 -235.34524 0 1022870 -235.34524 -235.34524 0.036934312 0.035523811 0.035180685 0.040098441 -235.34524 0 Loop time of 0.418614 on 1 procs for 1063 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 = -235.344442218 -235.345236392 -235.345236392 Force two-norm initial, final = 0.348259 0.000138662 Force max component initial, final = 0.32561 8.59704e-05 Final line search alpha, max atom move = 1 8.59704e-05 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22209 | 0.22209 | 0.22209 | 0.0 | 53.05 Neigh | 0.12235 | 0.12235 | 0.12235 | 0.0 | 29.23 Comm | 0.025498 | 0.025498 | 0.025498 | 0.0 | 6.09 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.19 Other | | 0.04774 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 668 Dangerous builds = 582 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022870 -235.36922 -235.36922 -74.339116 3.7458205 -76.08474 -150.67843 -235.36922 0 1022900 -235.36963 -235.36963 -16.876256 -14.837585 -14.89493 -20.896253 -235.36963 0 1023000 -235.3698 -235.3698 1.794091 2.7999634 2.682104 -0.099794424 -235.3698 0 1023100 -235.36986 -235.36986 -1.1178923 0.45544119 -1.2007914 -2.6083266 -235.36986 0 1023200 -235.36987 -235.36987 -0.79151563 -0.92210052 -0.62951103 -0.82293533 -235.36987 0 1023300 -235.36987 -235.36987 0.080308838 -0.1838854 -0.74069164 1.1655036 -235.36987 0 1023400 -235.36987 -235.36987 -0.075100628 -0.070069657 -0.08971334 -0.065518889 -235.36987 0 1023500 -235.36987 -235.36987 -0.0098271679 0.0013107442 -0.011590952 -0.019201296 -235.36987 0 1023600 -235.36987 -235.36987 0.0069742736 0.0077131852 0.0065349604 0.0066746753 -235.36987 0 1023700 -235.36987 -235.36987 -0.0002487184 -0.00064004166 -0.00032538232 0.00021926876 -235.36987 0 1023800 -235.36987 -235.36987 -8.3212179e-05 1.6587063e-05 -5.221347e-05 -0.00021401013 -235.36987 0 1023825 -235.36987 -235.36987 0.00071048958 0.00069710408 0.00096681562 0.00046754905 -235.36987 0 Loop time of 0.305121 on 1 procs for 955 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 = -235.369223056 -235.369871554 -235.369871554 Force two-norm initial, final = 0.365892 2.74606e-06 Force max component initial, final = 0.322947 2.07241e-06 Final line search alpha, max atom move = 1 2.07241e-06 Iterations, force evaluations = 955 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18632 | 0.18632 | 0.18632 | 0.0 | 61.06 Neigh | 0.061407 | 0.061407 | 0.061407 | 0.0 | 20.13 Comm | 0.017394 | 0.017394 | 0.017394 | 0.0 | 5.70 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.04 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.24 Other | | 0.03917 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 354 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023825 -235.38404 -235.38404 -118.2339 -47.114925 -113.16237 -194.42439 -235.38404 0 1023900 -235.3849 -235.3849 -0.6082044 3.1658089 3.3300113 -8.3204334 -235.3849 0 1024000 -235.38505 -235.38505 0.93103883 1.3123769 1.3837507 0.096988839 -235.38505 0 1024100 -235.38508 -235.38508 -0.063692035 -0.6268531 0.45375303 -0.017976033 -235.38508 0 1024200 -235.38509 -235.38509 -0.079997599 1.4820728 2.2760873 -3.9981529 -235.38509 0 1024300 -235.38509 -235.38509 -0.089328878 -0.11901438 -0.038806789 -0.11016547 -235.38509 0 1024400 -235.38509 -235.38509 0.062048281 0.041795859 0.058408176 0.085940808 -235.38509 0 1024500 -235.38509 -235.38509 0.010918296 0.0062713697 0.013323674 0.013159844 -235.38509 0 1024600 -235.38509 -235.38509 0.015819404 0.010566169 0.017646711 0.019245331 -235.38509 0 1024700 -235.38509 -235.38509 0.010620699 0.01982629 0.011591225 0.00044458191 -235.38509 0 1024800 -235.38509 -235.38509 0.015942227 0.017019189 0.0164904 0.014317091 -235.38509 0 1024900 -235.38509 -235.38509 -0.00047766205 -0.0017362408 -0.0012229198 0.0015261744 -235.38509 0 1025000 -235.38509 -235.38509 -0.0032517739 -0.0037586852 -0.0013018517 -0.0046947848 -235.38509 0 1025100 -235.38509 -235.38509 -0.0030050523 -0.0028931788 -0.0039016486 -0.0022203295 -235.38509 0 1025170 -235.38509 -235.38509 -0.0017143983 -0.0019153735 -0.00075755123 -0.0024702701 -235.38509 0 Loop time of 0.407395 on 1 procs for 1345 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 = -235.38404266 -235.385088538 -235.385088538 Force two-norm initial, final = 0.496704 8.65346e-06 Force max component initial, final = 0.416652 5.29406e-06 Final line search alpha, max atom move = 1 5.29406e-06 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26848 | 0.26848 | 0.26848 | 0.0 | 65.90 Neigh | 0.058154 | 0.058154 | 0.058154 | 0.0 | 14.27 Comm | 0.022325 | 0.022325 | 0.022325 | 0.0 | 5.48 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.04 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.23 Other | | 0.05731 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 316 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025170 -235.39143 -235.39143 -149.62109 -82.454207 -126.14804 -240.26104 -235.39143 0 1025200 -235.39293 -235.39293 -9.2632439 -5.0516128 -4.2278942 -18.510225 -235.39293 0 1025300 -235.39316 -235.39316 -8.7124464 -11.064727 -11.446838 -3.6257748 -235.39316 0 1025400 -235.3932 -235.3932 -4.2900692 -2.1067484 -1.7297157 -9.0337436 -235.3932 0 1025500 -235.39323 -235.39323 3.0879723 1.0216344 0.66012218 7.5821604 -235.39323 0 1025600 -235.39339 -235.39339 0.8360104 0.28245536 0.1771638 2.048412 -235.39339 0 1025700 -235.39341 -235.39341 0.47340012 1.4428572 -0.96724095 0.9445841 -235.39341 0 1025800 -235.39341 -235.39341 -0.086495482 0.017573038 -0.083728142 -0.19333134 -235.39341 0 1025872 -235.39341 -235.39341 -0.01722873 -0.010747627 -0.015744839 -0.025193724 -235.39341 0 Loop time of 0.341471 on 1 procs for 702 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.391428229 -235.393409459 -235.393409459 Force two-norm initial, final = 0.613586 9.54703e-05 Force max component initial, final = 0.514762 5.3982e-05 Final line search alpha, max atom move = 1 5.3982e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14779 | 0.14779 | 0.14779 | 0.0 | 43.28 Neigh | 0.13802 | 0.13802 | 0.13802 | 0.0 | 40.42 Comm | 0.022925 | 0.022925 | 0.022925 | 0.0 | 6.71 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.16 Other | | 0.03209 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 803 Dangerous builds = 764 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025872 -235.39597 -235.39597 -164.27843 -99.337466 -122.77717 -270.72064 -235.39597 0 1025900 -235.39683 -235.39683 -24.200922 -45.741399 -51.105107 24.243739 -235.39683 0 1026000 -235.39802 -235.39802 11.287818 19.537648 21.990298 -7.6644928 -235.39802 0 1026100 -235.39843 -235.39843 -18.138054 -16.075363 -15.473322 -22.865477 -235.39843 0 1026200 -235.3986 -235.3986 -4.7238653 -9.6831877 -11.213147 6.7247392 -235.3986 0 1026300 -235.39869 -235.39869 3.6953301 6.2398027 7.0334962 -2.1873086 -235.39869 0 1026400 -235.39874 -235.39874 -7.8782815 -7.0405049 -6.7901635 -9.8041761 -235.39874 0 1026500 -235.39878 -235.39878 -2.6838632 -5.3841341 -6.2418051 3.5743496 -235.39878 0 1026600 -235.39896 -235.39896 -1.6168452 -0.81128807 -0.74311643 -3.2961312 -235.39896 0 1026700 -235.39902 -235.39902 0.43499583 0.55565427 0.59600443 0.15332879 -235.39902 0 1026800 -235.39905 -235.39905 -3.8615786 -4.1066733 -4.1962789 -3.2817835 -235.39905 0 1026900 -235.39906 -235.39906 0.10395329 0.076287071 0.12092438 0.11464842 -235.39906 0 1027000 -235.39906 -235.39906 0.062485753 0.10277697 0.10879997 -0.024119684 -235.39906 0 1027100 -235.39906 -235.39906 0.049068535 0.0020983445 0.10008956 0.045017704 -235.39906 0 1027200 -235.39906 -235.39906 -0.046326105 -0.12410535 0.018672489 -0.033545452 -235.39906 0 1027300 -235.39906 -235.39906 -0.00052297762 -0.0020323925 -0.001972886 0.0024363456 -235.39906 0 1027341 -235.39906 -235.39906 0.00084299393 0.0019281536 0.0036650669 -0.0030642386 -235.39906 0 Loop time of 0.701059 on 1 procs for 1469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.395966271 -235.399058081 -235.399058081 Force two-norm initial, final = 0.679365 1.51808e-05 Force max component initial, final = 0.579844 7.84765e-06 Final line search alpha, max atom move = 1 7.84765e-06 Iterations, force evaluations = 1469 2938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31809 | 0.31809 | 0.31809 | 0.0 | 45.37 Neigh | 0.26568 | 0.26568 | 0.26568 | 0.0 | 37.90 Comm | 0.046635 | 0.046635 | 0.046635 | 0.0 | 6.65 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.03 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.16 Other | | 0.06928 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1499 Dangerous builds = 1375 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027341 -235.39837 -235.39837 -128.13686 -71.975583 -107.49733 -204.93767 -235.39837 0 1027400 -235.3998 -235.3998 -3.390085 0.84525227 -9.0861589 -1.9293482 -235.3998 0 1027500 -235.39982 -235.39982 -1.2996061 -0.36739499 0.29319048 -3.8246139 -235.39982 0 1027600 -235.39982 -235.39982 2.4491612 1.7760122 1.3064984 4.2649729 -235.39982 0 1027700 -235.39987 -235.39987 -3.97493 -3.9893677 -4.0258568 -3.9095654 -235.39987 0 1027800 -235.39991 -235.39991 0.45587623 -0.080068893 1.3736063 0.074091303 -235.39991 0 1027900 -235.39992 -235.39992 -0.069889183 -0.6561042 0.039859426 0.40657723 -235.39992 0 1028000 -235.39992 -235.39992 0.098300021 0.35911897 -0.16336451 0.099145607 -235.39992 0 1028100 -235.39992 -235.39992 -0.26265236 -0.2955454 -0.13143847 -0.3609732 -235.39992 0 1028200 -235.39992 -235.39992 -0.028139653 -0.046566496 -6.0461763e-05 -0.037792001 -235.39992 0 1028206 -235.39992 -235.39992 -0.010048925 0.00082134459 -0.019632473 -0.011335645 -235.39992 0 Loop time of 0.348522 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.398374133 -235.399916771 -235.399916771 Force two-norm initial, final = 0.524668 5.13683e-05 Force max component initial, final = 0.438791 4.20314e-05 Final line search alpha, max atom move = 1 4.20314e-05 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17844 | 0.17844 | 0.17844 | 0.0 | 51.20 Neigh | 0.10806 | 0.10806 | 0.10806 | 0.0 | 31.01 Comm | 0.021946 | 0.021946 | 0.021946 | 0.0 | 6.30 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.04 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.18 Other | | 0.03931 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 586 Dangerous builds = 513 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028206 -235.38696 -235.38696 -48.856094 -25.281795 -75.450294 -45.836194 -235.38696 0 1028300 -235.38701 -235.38701 -2.1154961 -4.3018393 -2.3191844 0.27453531 -235.38701 0 1028400 -235.38702 -235.38702 -0.15016483 -0.10987984 -0.39067944 0.050064791 -235.38702 0 1028500 -235.38702 -235.38702 0.090720332 -0.23734252 0.19332145 0.31618207 -235.38702 0 1028600 -235.38702 -235.38702 0.0062138859 0.006857132 0.0051310811 0.0066534446 -235.38702 0 1028700 -235.38702 -235.38702 0.00068564693 0.00084534209 0.00082169203 0.00038990666 -235.38702 0 1028732 -235.38702 -235.38702 0.0027942411 0.0030047503 0.0014496599 0.0039283131 -235.38702 0 Loop time of 0.163712 on 1 procs for 526 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 = -235.386964465 -235.387015531 -235.387015531 Force two-norm initial, final = 0.19672 1.13662e-05 Force max component initial, final = 0.161505 8.40775e-06 Final line search alpha, max atom move = 1 8.40775e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10838 | 0.10838 | 0.10838 | 0.0 | 66.20 Neigh | 0.021538 | 0.021538 | 0.021538 | 0.0 | 13.16 Comm | 0.0090308 | 0.0090308 | 0.0090308 | 0.0 | 5.52 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.04 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.23 Other | | 0.02432 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 100 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028732 -235.35764 -235.35764 45.941794 16.65179 -15.214742 136.38834 -235.35764 0 1028800 -235.35873 -235.35873 -7.4046324 -11.081356 -16.31773 5.1851887 -235.35873 0 1028900 -235.35881 -235.35881 3.7858542 4.8123632 6.3139593 0.23124014 -235.35881 0 1029000 -235.35884 -235.35884 -5.6901432 -5.3294836 -4.9154806 -6.8254654 -235.35884 0 1029100 -235.35886 -235.35886 -1.9787742 -3.1710116 -4.8928166 2.1275057 -235.35886 0 1029200 -235.35887 -235.35887 2.1824889 2.7191767 3.5210816 0.30720858 -235.35887 0 1029300 -235.35888 -235.35888 -2.8136652 -2.4831965 -2.0697332 -3.888066 -235.35888 0 1029400 -235.35888 -235.35888 -1.2715824 -2.027963 -3.1195841 1.3327999 -235.35888 0 1029500 -235.35893 -235.35893 -2.0530031 -1.9092881 -1.7464234 -2.5032976 -235.35893 0 1029600 -235.35894 -235.35894 -0.61390625 -0.45044564 -0.45270156 -0.93857154 -235.35894 0 1029700 -235.35894 -235.35894 0.20146268 -0.25829325 0.79118136 0.071499927 -235.35894 0 1029800 -235.35894 -235.35894 0.29345856 0.28580512 0.36685581 0.22771475 -235.35894 0 1029900 -235.35894 -235.35894 0.00028814245 -2.2333719e-05 0.00045051182 0.00043624923 -235.35894 0 1030000 -235.35894 -235.35894 3.286466e-05 3.8907034e-05 2.7405387e-05 3.2281558e-05 -235.35894 0 1030095 -235.35894 -235.35894 -8.1329581e-08 -4.3212821e-07 1.6351165e-07 2.4627815e-08 -235.35894 0 Loop time of 0.66118 on 1 procs for 1363 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 = -235.357640922 -235.358942582 -235.358942582 Force two-norm initial, final = 0.306085 1.78618e-09 Force max component initial, final = 0.291916 9.2512e-10 Final line search alpha, max atom move = 1 9.2512e-10 Iterations, force evaluations = 1363 2726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31045 | 0.31045 | 0.31045 | 0.0 | 46.95 Neigh | 0.24552 | 0.24552 | 0.24552 | 0.0 | 37.13 Comm | 0.041597 | 0.041597 | 0.041597 | 0.0 | 6.29 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.15 Other | | 0.06239 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1294 Dangerous builds = 1145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030095 -235.32165 -235.32165 193.00694 105.70884 104.40883 368.90316 -235.32165 0 1030100 -235.3267 -235.3267 386.13654 471.56954 325.57052 361.26956 -235.3267 0 1030200 -235.32862 -235.32862 -7.340278 -11.68705 -16.188566 5.8547821 -235.32862 0 1030300 -235.32873 -235.32873 5.5464097 7.180209 9.0009784 0.45804172 -235.32873 0 1030400 -235.32881 -235.32881 -10.324131 -9.6538 -9.0836248 -12.234969 -235.32881 0 1030500 -235.32888 -235.32888 -5.3469042 -8.4257972 -11.72768 4.112765 -235.32888 0 1030600 -235.32894 -235.32894 4.050036 5.2765239 6.60844 0.2651442 -235.32894 0 1030700 -235.32898 -235.32898 -7.8704751 -7.34954 -6.9181377 -9.3437478 -235.32898 0 1030800 -235.32903 -235.32903 -14.10266 -20.942529 -28.135834 6.7703824 -235.32903 0 1030900 -235.32915 -235.32915 2.5209388 3.4173796 4.3623428 -0.21690598 -235.32915 0 1031000 -235.32917 -235.32917 -5.1600049 -4.7684098 -4.4441088 -6.267496 -235.32917 0 1031100 -235.32919 -235.32919 -2.3539141 -3.915231 -5.5268518 2.3803404 -235.32919 0 1031200 -235.32946 -235.32946 0.41327524 0.78086217 1.0572596 -0.59829611 -235.32946 0 1031300 -235.32952 -235.32952 1.1708769 1.1757271 0.29058732 2.0463163 -235.32952 0 1031400 -235.32954 -235.32954 -1.3453405 -2.5198116 -1.3721878 -0.14402202 -235.32954 0 1031500 -235.32954 -235.32954 -0.090025743 -0.11158443 -0.099045566 -0.059447229 -235.32954 0 1031600 -235.32954 -235.32954 -0.054056699 -0.08110872 -0.042581608 -0.038479768 -235.32954 0 1031700 -235.32954 -235.32954 -0.0096017503 -0.022918043 0.00047936942 -0.0063665767 -235.32954 0 1031800 -235.32954 -235.32954 -0.041486658 -0.077176834 -0.03286336 -0.014419779 -235.32954 0 1031900 -235.32954 -235.32954 0.013431884 -0.0045985167 0.018801713 0.026092456 -235.32954 0 1032000 -235.32954 -235.32954 0.0032680293 -0.0027583017 0.0033714814 0.0091909082 -235.32954 0 1032100 -235.32954 -235.32954 0.0035156832 0.003629104 0.0011941296 0.005723816 -235.32954 0 1032200 -235.32954 -235.32954 0.010159019 0.015281604 0.013137971 0.002057483 -235.32954 0 1032300 -235.32954 -235.32954 -0.00027620604 -0.00017639644 -0.00053597072 -0.00011625096 -235.32954 0 1032386 -235.32954 -235.32954 0.00015374777 -5.7698484e-05 4.6672615e-05 0.00047226918 -235.32954 0 Loop time of 0.951991 on 1 procs for 2291 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 = -235.321653077 -235.329541523 -235.329541523 Force two-norm initial, final = 0.867067 1.02407e-06 Force max component initial, final = 0.789667 1.01062e-06 Final line search alpha, max atom move = 1 1.01062e-06 Iterations, force evaluations = 2291 4581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45145 | 0.45145 | 0.45145 | 0.0 | 47.42 Neigh | 0.33729 | 0.33729 | 0.33729 | 0.0 | 35.43 Comm | 0.061644 | 0.061644 | 0.061644 | 0.0 | 6.48 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.03 Modify | 0.0017571 | 0.0017571 | 0.0017571 | 0.0 | 0.18 Other | | 0.09956 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1890 Dangerous builds = 1662 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032386 -235.3045 -235.3045 254.23444 137.35546 181.83496 443.51291 -235.3045 0 1032400 -235.31123 -235.31123 -64.200505 -112.81505 -45.850215 -33.93625 -235.31123 0 1032500 -235.31194 -235.31194 10.36086 4.9933708 2.5026165 23.586594 -235.31194 0 1032600 -235.31213 -235.31213 -16.193671 -19.380465 -20.965614 -8.2349339 -235.31213 0 1032700 -235.31226 -235.31226 -5.5926598 -2.3699712 -0.94612381 -13.461885 -235.31226 0 1032800 -235.31235 -235.31235 6.5559545 3.1891935 1.7248755 14.753794 -235.31235 0 1032900 -235.31243 -235.31243 -10.831254 -12.976418 -14.00254 -5.5148028 -235.31243 0 1033000 -235.31249 -235.31249 -4.0345473 -1.7190976 -0.73018911 -9.6543553 -235.31249 0 1033100 -235.31254 -235.31254 4.8680312 2.4094229 1.3671846 10.827486 -235.31254 0 1033200 -235.31258 -235.31258 -8.232867 -9.8675294 -10.637474 -4.1935975 -235.31258 0 1033300 -235.31262 -235.31262 -3.212281 -1.3757421 -0.60397833 -7.6571224 -235.31262 0 1033400 -235.31265 -235.31265 3.9329116 1.9739962 1.1556652 8.6690733 -235.31265 0 1033500 -235.31268 -235.31268 -6.6212084 -7.9200323 -8.5268403 -3.4167526 -235.31268 0 1033600 -235.3127 -235.3127 -2.7940196 -1.1808792 -0.50934524 -6.6918343 -235.3127 0 1033700 -235.31272 -235.31272 3.5878294 2.11908 1.5152676 7.1291407 -235.31272 0 1033800 -235.31274 -235.31274 -5.439897 -6.4601137 -6.9356621 -2.9239152 -235.31274 0 1033900 -235.31276 -235.31276 -2.5131961 -1.0281147 -0.41351812 -6.0979554 -235.31276 0 1034000 -235.31278 -235.31278 3.2177707 2.013907 1.5241436 6.1152616 -235.31278 0 1034100 -235.31279 -235.31279 -4.6758776 -5.5381478 -5.9387721 -2.5507129 -235.31279 0 1034200 -235.31281 -235.31281 -2.0228231 -0.71245405 -0.1716846 -5.1843307 -235.31281 0 1034300 -235.31282 -235.31282 2.890248 1.7915297 1.3466326 5.5325815 -235.31282 0 1034400 -235.31283 -235.31283 -4.0981468 -4.8658203 -5.2207498 -2.2078704 -235.31283 0 1034500 -235.31284 -235.31284 -1.6591881 -0.48069143 0.0047631656 -4.5016362 -235.31284 0 1034600 -235.31285 -235.31285 2.8105648 1.8344846 1.4426607 5.1545491 -235.31285 0 1034700 -235.31286 -235.31286 -3.4948473 -4.2232153 -4.556128 -1.7051986 -235.31286 0 1034800 -235.31287 -235.31287 -1.3820112 -0.28520081 0.16628827 -4.0271209 -235.31287 0 1034900 -235.31288 -235.31288 2.7226917 1.8432 1.492731 4.832144 -235.31288 0 1035000 -235.31289 -235.31289 -2.972105 -3.6524272 -3.9605216 -1.3033661 -235.31289 0 1035100 -235.3129 -235.3129 -1.1343523 -0.063964066 0.37705706 -3.71615 -235.3129 0 1035200 -235.31291 -235.31291 3.1598967 2.3767301 2.0709132 5.0320469 -235.31291 0 1035300 -235.3131 -235.3131 -0.88839494 -0.14487412 -2.1844871 -0.33582359 -235.3131 0 1035400 -235.31311 -235.31311 -0.11487232 -0.090718218 -0.17461909 -0.079279649 -235.31311 0 1035500 -235.31311 -235.31311 0.41473324 0.42138087 0.24423008 0.57858876 -235.31311 0 1035600 -235.31311 -235.31311 -0.017096395 -0.0081926811 -0.046053663 0.0029571595 -235.31311 0 1035700 -235.31311 -235.31311 -0.080055815 -0.033166097 -0.029944599 -0.17705675 -235.31311 0 1035800 -235.31311 -235.31311 -0.045220268 0.017386993 -0.072341396 -0.080706402 -235.31311 0 1035900 -235.31311 -235.31311 0.001699683 0.0090890645 -0.0039444598 -4.5555736e-05 -235.31311 0 1036000 -235.31311 -235.31311 -0.005185824 -0.0018184833 -0.0024779665 -0.011261022 -235.31311 0 1036100 -235.31311 -235.31311 -0.00076683565 -0.0012825856 0.00088370719 -0.0019016286 -235.31311 0 1036200 -235.31311 -235.31311 0.00019231488 0.0036449958 0.00025283446 -0.0033208857 -235.31311 0 1036266 -235.31311 -235.31311 -4.8700374e-05 -6.2483287e-05 -8.1434274e-05 -2.1835611e-06 -235.31311 0 Loop time of 1.98996 on 1 procs for 3880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.304500395 -235.313108355 -235.313108355 Force two-norm initial, final = 1.08215 1.21255e-06 Force max component initial, final = 0.949935 2.56435e-07 Final line search alpha, max atom move = 0.5 1.28217e-07 Iterations, force evaluations = 3880 7760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81615 | 0.81615 | 0.81615 | 0.0 | 41.01 Neigh | 0.85447 | 0.85447 | 0.85447 | 0.0 | 42.94 Comm | 0.13611 | 0.13611 | 0.13611 | 0.0 | 6.84 Output | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.03 Modify | 0.0029032 | 0.0029032 | 0.0029032 | 0.0 | 0.15 Other | | 0.1798 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 4821 Dangerous builds = 4323 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036266 -235.29526 -235.29526 183.82292 105.6426 142.03499 303.79118 -235.29526 0 1036300 -235.297 -235.297 -15.888469 -12.854201 -12.805962 -22.005244 -235.297 0 1036400 -235.29712 -235.29712 -5.3796558 -10.330452 -11.48361 5.6750947 -235.29712 0 1036500 -235.29719 -235.29719 3.9740231 6.1144126 6.6088943 -0.80123753 -235.29719 0 1036600 -235.29724 -235.29724 -7.5837559 -6.8909147 -6.7599721 -9.100381 -235.29724 0 1036700 -235.29727 -235.29727 -3.0003422 -5.8017377 -6.4423734 3.2430844 -235.29727 0 1036800 -235.2973 -235.2973 2.4656935 3.875422 4.1979383 -0.6762798 -235.2973 0 1036900 -235.29732 -235.29732 -4.8552658 -4.3059694 -4.1992897 -6.0605383 -235.29732 0 1037000 -235.29733 -235.29733 -1.9330359 -3.7972453 -4.219215 2.2173526 -235.29733 0 1037100 -235.29735 -235.29735 2.3441221 3.3255721 3.5506153 0.15617893 -235.29735 0 1037200 -235.29736 -235.29736 -3.461124 -2.9622974 -2.8630211 -4.5580534 -235.29736 0 1037300 -235.29737 -235.29737 -1.4893368 -2.9921305 -3.3300262 1.8541462 -235.29737 0 1037400 -235.29737 -235.29737 2.6482379 3.3497762 3.5130451 1.0818924 -235.29737 0 1037500 -235.29738 -235.29738 -2.7854598 -2.1961818 -2.0751315 -4.085066 -235.29738 0 1037600 -235.29739 -235.29739 -1.3634869 -2.5752522 -2.8472525 1.3320439 -235.29739 0 1037700 -235.2974 -235.2974 0.2709277 3.0424128 3.6566736 -5.8863033 -235.2974 0 1037800 -235.29749 -235.29749 4.9680864 3.2533268 3.3592549 8.2916775 -235.29749 0 1037900 -235.29749 -235.29749 0.46649758 0.43937898 0.097912907 0.86220087 -235.29749 0 1038000 -235.2975 -235.2975 -0.10596878 -0.058645878 -0.18152077 -0.07773968 -235.2975 0 1038100 -235.2975 -235.2975 0.0077938855 0.037603316 -0.0044023891 -0.0098192708 -235.2975 0 1038200 -235.2975 -235.2975 0.013209038 0.032650223 0.015544427 -0.0085675359 -235.2975 0 1038300 -235.2975 -235.2975 0.014110004 0.0090251107 0.019574271 0.013730629 -235.2975 0 1038349 -235.2975 -235.2975 -0.017323734 -0.014573784 -0.014898484 -0.022498933 -235.2975 0 Loop time of 1.12015 on 1 procs for 2083 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 = -235.295260603 -235.297496763 -235.297496763 Force two-norm initial, final = 0.759401 6.98857e-05 Force max component initial, final = 0.651071 4.82131e-05 Final line search alpha, max atom move = 1 4.82131e-05 Iterations, force evaluations = 2083 4166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4688 | 0.4688 | 0.4688 | 0.0 | 41.85 Neigh | 0.47042 | 0.47042 | 0.47042 | 0.0 | 42.00 Comm | 0.074148 | 0.074148 | 0.074148 | 0.0 | 6.62 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.03 Modify | 0.0016558 | 0.0016558 | 0.0016558 | 0.0 | 0.15 Other | | 0.1048 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2454 Dangerous builds = 2182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038349 -235.27272 -235.27272 180.37855 100.09314 145.81285 295.22964 -235.27272 0 1038400 -235.27421 -235.27421 -4.8118969 -1.5092635 -1.2867054 -11.639722 -235.27421 0 1038500 -235.27427 -235.27427 5.3320085 2.8498714 2.687208 10.458946 -235.27427 0 1038600 -235.2743 -235.2743 -7.1446781 -8.8067966 -8.9033858 -3.7238517 -235.2743 0 1038700 -235.27433 -235.27433 -1.1681207 -0.61232387 -0.57609155 -2.3159466 -235.27433 0 1038800 -235.27436 -235.27436 -2.0130714 -4.1680042 -4.2983066 2.4270964 -235.27436 0 1038900 -235.27437 -235.27437 2.3764024 3.5328318 3.6017401 -0.005364621 -235.27437 0 1039000 -235.27438 -235.27438 -3.702364 -3.1605301 -3.123667 -4.8228949 -235.27438 0 1039100 -235.27448 -235.27448 -0.51503144 -1.2568077 -0.77336491 0.48507832 -235.27448 0 1039200 -235.27451 -235.27451 -0.42293236 -0.49762588 -0.42107463 -0.35009656 -235.27451 0 1039300 -235.27451 -235.27451 0.3832015 0.53479046 -0.0087259147 0.62353996 -235.27451 0 1039400 -235.27451 -235.27451 0.14443419 0.23428255 0.061320728 0.1376993 -235.27451 0 1039500 -235.27451 -235.27451 0.019085556 0.016091322 0.031636883 0.0095284626 -235.27451 0 1039600 -235.27451 -235.27451 0.010190167 0.011081933 0.0012698509 0.018218717 -235.27451 0 1039632 -235.27451 -235.27451 0.012267403 0.022270101 0.011644852 0.0028872565 -235.27451 0 Loop time of 1.1412 on 1 procs for 1283 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.272715581 -235.274513694 -235.274513694 Force two-norm initial, final = 0.74272 6.94581e-05 Force max component initial, final = 0.632925 4.77701e-05 Final line search alpha, max atom move = 1 4.77701e-05 Iterations, force evaluations = 1283 2565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51868 | 0.51868 | 0.51868 | 0.0 | 45.45 Neigh | 0.40927 | 0.40927 | 0.40927 | 0.0 | 35.86 Comm | 0.069469 | 0.069469 | 0.069469 | 0.0 | 6.09 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.10 Other | | 0.1424 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1270 Dangerous builds = 1123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039632 -235.2427 -235.2427 189.99369 99.160063 149.07078 321.75023 -235.2427 0 1039700 -235.24454 -235.24454 5.3899899 9.0213923 8.704469 -1.5558915 -235.24454 0 1039800 -235.24462 -235.24462 -9.5856024 -8.565103 -8.6351345 -11.55657 -235.24462 0 1039900 -235.24467 -235.24467 -3.4671364 -7.3994289 -7.0348695 4.0328891 -235.24467 0 1040000 -235.24473 -235.24473 1.6130092 3.2663482 3.1143565 -1.5416771 -235.24473 0 1040100 -235.24484 -235.24484 -2.9934062 -3.8548685 -3.7695098 -1.3558403 -235.24484 0 1040200 -235.24484 -235.24484 -0.85319539 0.4727814 0.35275934 -3.3851269 -235.24484 0 1040300 -235.24492 -235.24492 3.743723 3.7029313 4.70359 2.8246478 -235.24492 0 1040400 -235.24493 -235.24493 -2.1281612 -3.5530191 -1.8931217 -0.93834297 -235.24493 0 1040500 -235.24493 -235.24493 -0.2243415 -0.21238182 -0.14202904 -0.31861363 -235.24493 0 1040600 -235.24493 -235.24493 -0.096864691 -0.17796961 -0.077209185 -0.035415276 -235.24493 0 1040700 -235.24493 -235.24493 0.040948425 0.040083914 0.039907516 0.042853843 -235.24493 0 1040800 -235.24493 -235.24493 0.08701466 0.14689088 -0.023272048 0.13742515 -235.24493 0 1040900 -235.24493 -235.24493 0.024959079 -0.012877525 0.057682703 0.030072059 -235.24493 0 1041000 -235.24493 -235.24493 0.0093506388 0.014638825 0.0064420453 0.0069710461 -235.24493 0 1041081 -235.24493 -235.24493 3.7511907e-06 0.0022472701 -0.0016042246 -0.00063179187 -235.24493 0 Loop time of 0.660385 on 1 procs for 1449 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.242698231 -235.244932808 -235.244932808 Force two-norm initial, final = 0.795605 7.07101e-06 Force max component initial, final = 0.689983 4.82198e-06 Final line search alpha, max atom move = 0.5 2.41099e-06 Iterations, force evaluations = 1449 2898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32624 | 0.32624 | 0.32624 | 0.0 | 49.40 Neigh | 0.22917 | 0.22917 | 0.22917 | 0.0 | 34.70 Comm | 0.037906 | 0.037906 | 0.037906 | 0.0 | 5.74 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.16 Other | | 0.06579 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1070 Dangerous builds = 948 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041081 -235.23397 -235.23397 72.43793 53.712312 35.873248 127.72823 -235.23397 0 1041100 -235.23427 -235.23427 -11.965653 -10.158998 -10.012232 -15.725729 -235.23427 0 1041200 -235.23429 -235.23429 -1.9406069 -4.0871862 -3.9502267 2.2155923 -235.23429 0 1041300 -235.2343 -235.2343 2.4921732 3.3788751 3.3219292 0.77571522 -235.2343 0 1041400 -235.23431 -235.23431 -2.6179015 -1.8600519 -1.9102036 -4.0834489 -235.23431 0 1041500 -235.23434 -235.23434 -10.317311 -10.913979 -10.879879 -9.1580762 -235.23434 0 1041600 -235.23435 -235.23435 -0.69454867 -0.028488525 -1.268878 -0.7862795 -235.23435 0 1041700 -235.23435 -235.23435 0.36068289 0.54038599 0.012436632 0.52922606 -235.23435 0 1041800 -235.23435 -235.23435 -0.1123776 -0.047717799 -0.19760486 -0.09181014 -235.23435 0 1041900 -235.23435 -235.23435 -0.0020535113 -0.0010170587 -0.0034609951 -0.00168248 -235.23435 0 1042000 -235.23435 -235.23435 -0.00018972345 -0.00090201699 -8.1392082e-05 0.00041423873 -235.23435 0 1042100 -235.23435 -235.23435 0.00080258878 0.00067672287 0.00076302875 0.00096801472 -235.23435 0 1042200 -235.23435 -235.23435 0.00027035096 0.00028388382 0.00035956597 0.00016760308 -235.23435 0 1042300 -235.23435 -235.23435 -3.4856049e-05 -2.3330667e-05 -1.2393524e-06 -7.9998127e-05 -235.23435 0 1042400 -235.23435 -235.23435 -6.4866763e-06 -8.5143893e-06 -2.0558717e-05 9.6130777e-06 -235.23435 0 1042417 -235.23435 -235.23435 -4.0801785e-07 5.4283012e-07 2.0391364e-06 -3.8060201e-06 -235.23435 0 Loop time of 0.462842 on 1 procs for 1336 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 = -235.233968782 -235.234349682 -235.234349682 Force two-norm initial, final = 0.309661 1.02257e-08 Force max component initial, final = 0.273995 8.16386e-09 Final line search alpha, max atom move = 1 8.16386e-09 Iterations, force evaluations = 1336 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2623 | 0.2623 | 0.2623 | 0.0 | 56.67 Neigh | 0.11475 | 0.11475 | 0.11475 | 0.0 | 24.79 Comm | 0.027791 | 0.027791 | 0.027791 | 0.0 | 6.00 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.04 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.21 Other | | 0.05687 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 668 Dangerous builds = 600 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042417 -235.20223 -235.20223 259.47514 156.40489 184.39268 437.62786 -235.20223 0 1042500 -235.20655 -235.20655 5.8949944 2.3886231 2.9791191 12.317241 -235.20655 0 1042600 -235.2066 -235.2066 -8.6075812 -10.889572 -10.505129 -4.4280431 -235.2066 0 1042700 -235.20664 -235.20664 -3.5602165 -0.86377102 -1.3200349 -8.4968435 -235.20664 0 1042800 -235.20686 -235.20686 1.479487 6.0897111 5.3140651 -6.9653151 -235.20686 0 1042900 -235.20696 -235.20696 0.92591196 0.69770414 2.231521 -0.15148921 -235.20696 0 1043000 -235.20698 -235.20698 -0.066790443 0.1697038 -0.31339963 -0.056675503 -235.20698 0 1043100 -235.20698 -235.20698 -0.13140111 -0.074564008 -0.11645655 -0.20318279 -235.20698 0 1043200 -235.20698 -235.20698 -0.064198319 -0.075377614 -0.071476943 -0.0457404 -235.20698 0 1043300 -235.20698 -235.20698 0.0064799695 0.0054464242 0.0051757622 0.0088177221 -235.20698 0 1043305 -235.20698 -235.20698 -0.011428589 -0.0026228356 -0.013332296 -0.018330636 -235.20698 0 Loop time of 0.375271 on 1 procs for 888 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 = -235.202234405 -235.206982385 -235.206982385 Force two-norm initial, final = 1.08218 5.24583e-05 Force max component initial, final = 0.938881 3.93201e-05 Final line search alpha, max atom move = 1 3.93201e-05 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17863 | 0.17863 | 0.17863 | 0.0 | 47.60 Neigh | 0.1331 | 0.1331 | 0.1331 | 0.0 | 35.47 Comm | 0.024156 | 0.024156 | 0.024156 | 0.0 | 6.44 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.17 Other | | 0.03862 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 753 Dangerous builds = 648 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043305 -235.18733 -235.18733 313.58116 228.52954 206.94535 505.26857 -235.18733 0 1043400 -235.19316 -235.19316 12.877467 5.8340147 6.7279508 26.070435 -235.19316 0 1043500 -235.19337 -235.19337 -16.363752 -20.585143 -20.093504 -8.4126096 -235.19337 0 1043600 -235.19351 -235.19351 -6.2375697 -1.5893856 -2.1813068 -14.942017 -235.19351 0 1043700 -235.19372 -235.19372 -3.3726939 -7.3651147 -6.899943 4.146976 -235.19372 0 1043800 -235.19376 -235.19376 3.2139987 5.2258758 4.9948508 -0.57873054 -235.19376 0 1043900 -235.19379 -235.19379 -6.5201457 -5.8158143 -5.9099254 -7.8346973 -235.19379 0 1044000 -235.19382 -235.19382 -2.6949613 -5.7641902 -5.4147998 3.0941061 -235.19382 0 1044100 -235.19384 -235.19384 2.5441148 4.1972696 4.010239 -0.57516418 -235.19384 0 1044200 -235.19386 -235.19386 -5.0976822 -4.4587511 -4.5416369 -6.2926586 -235.19386 0 1044300 -235.19388 -235.19388 -2.0405339 -4.439515 -4.1686146 2.486528 -235.19388 0 1044400 -235.1939 -235.1939 2.4439202 3.7956217 3.6446663 -0.10852747 -235.1939 0 1044500 -235.19391 -235.19391 -4.2162953 -3.6104421 -3.6873072 -5.3511366 -235.19391 0 1044600 -235.19392 -235.19392 -1.8507266 -3.9388984 -3.7046648 2.0913834 -235.19392 0 1044700 -235.19394 -235.19394 2.4400959 3.5259239 3.4062435 0.38812019 -235.19394 0 1044800 -235.19395 -235.19395 -3.462535 -2.8843199 -2.9562669 -4.5470181 -235.19395 0 1044900 -235.19396 -235.19396 -1.5461883 -3.4067964 -3.198857 1.9670885 -235.19396 0 1045000 -235.19397 -235.19397 2.6254065 3.5188697 3.4219195 0.93543033 -235.19397 0 1045100 -235.19397 -235.19397 -3.0081199 -2.3779342 -2.4546398 -4.1917856 -235.19397 0 1045200 -235.19398 -235.19398 -1.4376714 -3.073065 -2.8910691 1.6511199 -235.19398 0 1045300 -235.19399 -235.19399 2.8895235 3.601741 3.5261129 1.5407167 -235.19399 0 1045400 -235.194 -235.194 -2.818517 -2.075901 -2.1646741 -4.214976 -235.194 0 1045500 -235.19414 -235.19414 -11.250204 -13.355964 -13.148745 -7.245904 -235.19414 0 1045600 -235.19416 -235.19416 2.5092563 3.6174152 1.3268754 2.5834785 -235.19416 0 1045700 -235.19416 -235.19416 -0.28716287 -0.83013934 0.27678178 -0.30813104 -235.19416 0 1045800 -235.19416 -235.19416 -0.60586482 -0.40789434 -0.77170749 -0.63799262 -235.19416 0 1045876 -235.19416 -235.19416 0.0075766095 -0.0021360767 0.010535821 0.014330084 -235.19416 0 Loop time of 1.46936 on 1 procs for 2571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.187326805 -235.194158749 -235.194158749 Force two-norm initial, final = 1.28175 3.93466e-05 Force max component initial, final = 1.08446 3.07523e-05 Final line search alpha, max atom move = 1 3.07523e-05 Iterations, force evaluations = 2571 5142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5592 | 0.5592 | 0.5592 | 0.0 | 38.06 Neigh | 0.6846 | 0.6846 | 0.6846 | 0.0 | 46.59 Comm | 0.10065 | 0.10065 | 0.10065 | 0.0 | 6.85 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.02 Modify | 0.0019803 | 0.0019803 | 0.0019803 | 0.0 | 0.13 Other | | 0.1226 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 3654 Dangerous builds = 3278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045876 -235.19191 -235.19191 265.39699 208.86844 192.72874 394.59378 -235.19191 0 1045900 -235.19428 -235.19428 -7.831797 -0.0730084 -1.8310897 -21.591293 -235.19428 0 1046000 -235.19443 -235.19443 8.5119934 4.5057642 4.5401499 16.490066 -235.19443 0 1046100 -235.19452 -235.19452 -10.204811 -12.696198 -12.647585 -5.2706508 -235.19452 0 1046200 -235.19457 -235.19457 -4.1298264 -1.3222852 -1.3476573 -9.7195367 -235.19457 0 1046300 -235.19461 -235.19461 4.4284437 2.3422712 2.3609237 8.5821361 -235.19461 0 1046400 -235.19463 -235.19463 -5.9340175 -7.3612596 -7.3327814 -3.1080115 -235.19463 0 1046500 -235.19465 -235.19465 -2.5663122 -0.68736212 -0.70533574 -6.3062387 -235.19465 0 1046600 -235.19468 -235.19468 -0.59151773 -4.6147662 -4.5639416 7.4041546 -235.19468 0 1046700 -235.1947 -235.1947 2.5794076 3.4721153 3.4568615 0.80924616 -235.1947 0 1046800 -235.19471 -235.19471 -3.0162326 -2.4150212 -2.4169675 -4.2167091 -235.19471 0 1046900 -235.19472 -235.19472 -1.4381873 -2.9556339 -2.9339281 1.575 -235.19472 0 1047000 -235.19481 -235.19481 -6.0605695 -5.3172528 -5.3170537 -7.5474021 -235.19481 0 1047100 -235.19483 -235.19483 -0.0082383091 0.031286947 -0.047580971 -0.0084209027 -235.19483 0 1047200 -235.19483 -235.19483 0.20935001 0.15226413 0.16332415 0.31246175 -235.19483 0 1047300 -235.19483 -235.19483 -0.014962904 -0.041754078 -0.0083541468 0.0052195141 -235.19483 0 1047400 -235.19483 -235.19483 -0.017838398 -0.026863232 -0.022949583 -0.0037023788 -235.19483 0 1047500 -235.19483 -235.19483 -0.003194067 -0.010492382 -0.0055162691 0.0064264498 -235.19483 0 1047600 -235.19483 -235.19483 -0.0034231144 -0.003984592 -0.0043126482 -0.001972103 -235.19483 0 1047700 -235.19483 -235.19483 -0.00026890912 0.001114451 -0.0011730133 -0.00074816502 -235.19483 0 1047800 -235.19483 -235.19483 -4.4505379e-08 2.081841e-07 9.1852178e-08 -4.3355241e-07 -235.19483 0 1047900 -235.19483 -235.19483 -3.143972e-07 -3.4781556e-07 -2.8217982e-07 -3.1319623e-07 -235.19483 0 1047954 -235.19483 -235.19483 2.3617045e-09 7.2681348e-09 1.860323e-09 -2.0433441e-09 -235.19483 0 Loop time of 0.92591 on 1 procs for 2078 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 = -235.191914836 -235.194833655 -235.194833655 Force two-norm initial, final = 1.0508 2.29266e-11 Force max component initial, final = 0.84734 1.56121e-11 Final line search alpha, max atom move = 1 1.56121e-11 Iterations, force evaluations = 2078 4155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42354 | 0.42354 | 0.42354 | 0.0 | 45.74 Neigh | 0.34495 | 0.34495 | 0.34495 | 0.0 | 37.25 Comm | 0.063744 | 0.063744 | 0.063744 | 0.0 | 6.88 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.03 Modify | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.17 Other | | 0.09188 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1894 Dangerous builds = 1708 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047954 -235.19577 -235.19577 202.67203 162.06675 164.0252 281.92416 -235.19577 0 1048000 -235.19676 -235.19676 -9.8260476 -8.7826578 -8.7861621 -11.909323 -235.19676 0 1048100 -235.19682 -235.19682 -3.191743 -6.8835692 -6.7781856 4.0865257 -235.19682 0 1048200 -235.19685 -235.19685 2.6678116 4.374292 4.3241959 -0.6950532 -235.19685 0 1048300 -235.19687 -235.19687 -4.8258043 -4.2285946 -4.2317963 -6.0170219 -235.19687 0 1048400 -235.19689 -235.19689 -1.86111 -3.9195406 -3.8602988 2.1965093 -235.19689 0 1048500 -235.1969 -235.1969 2.5349285 3.4766722 3.4465381 0.68157508 -235.1969 0 1048600 -235.19691 -235.19691 -2.9798592 -2.3658677 -2.3742391 -4.1994709 -235.19691 0 1048700 -235.19691 -235.19691 -1.4447868 -2.881783 -2.840182 1.3876045 -235.19691 0 1048800 -235.19692 -235.19692 3.1907493 3.6293892 3.6105172 2.3323414 -235.19692 0 1048900 -235.19698 -235.19698 0.71875318 0.70815123 0.69464012 0.7534682 -235.19698 0 1049000 -235.19699 -235.19699 -0.31511627 -0.22384883 -0.13334541 -0.58815458 -235.19699 0 1049100 -235.19699 -235.19699 0.2864832 0.14885642 0.11548762 0.59510557 -235.19699 0 1049200 -235.19699 -235.19699 0.030809782 0.041164738 0.039564841 0.011699767 -235.19699 0 1049300 -235.19699 -235.19699 0.010541987 0.0083293333 0.025106622 -0.0018099937 -235.19699 0 1049400 -235.19699 -235.19699 -0.013162395 -0.022271945 -0.0065869669 -0.010628272 -235.19699 0 1049500 -235.19699 -235.19699 0.0028791965 -0.00015384256 0.0049782351 0.0038131971 -235.19699 0 1049564 -235.19699 -235.19699 0.0031488834 0.010164272 0.0005373949 -0.0012550163 -235.19699 0 Loop time of 0.78036 on 1 procs for 1610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195769341 -235.196992443 -235.196992443 Force two-norm initial, final = 0.785714 2.35839e-05 Force max component initial, final = 0.60561 2.18396e-05 Final line search alpha, max atom move = 1 2.18396e-05 Iterations, force evaluations = 1610 3220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34875 | 0.34875 | 0.34875 | 0.0 | 44.69 Neigh | 0.30169 | 0.30169 | 0.30169 | 0.0 | 38.66 Comm | 0.050603 | 0.050603 | 0.050603 | 0.0 | 6.48 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.03 Modify | 0.0013201 | 0.0013201 | 0.0013201 | 0.0 | 0.17 Other | | 0.07778 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1570 Dangerous builds = 1413 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049564 -235.19794 -235.19794 155.26489 125.34583 125.43608 215.01274 -235.19794 0 1049600 -235.19856 -235.19856 0.071081943 0.84577952 0.85832375 -1.4908574 -235.19856 0 1049700 -235.19862 -235.19862 -2.4760792 -1.9093249 -3.1840206 -2.334892 -235.19862 0 1049800 -235.19863 -235.19863 -0.51632703 -0.53020858 -0.5364301 -0.48234241 -235.19863 0 1049900 -235.19863 -235.19863 0.10626093 -0.019667788 0.1435723 0.19487828 -235.19863 0 1050000 -235.19863 -235.19863 -0.031335475 0.0016007127 -0.05072849 -0.044878647 -235.19863 0 1050100 -235.19863 -235.19863 -0.017384433 -0.0051377131 -0.033612391 -0.013403196 -235.19863 0 1050200 -235.19863 -235.19863 -0.021906359 -0.011228952 -0.029756987 -0.02473314 -235.19863 0 1050300 -235.19863 -235.19863 -0.0042839506 -0.0045766152 -0.0047787075 -0.003496529 -235.19863 0 1050355 -235.19863 -235.19863 0.0025051246 0.0022813441 0.003532231 0.0017017988 -235.19863 0 Loop time of 0.225862 on 1 procs for 791 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 = -235.197939032 -235.198625441 -235.198625441 Force two-norm initial, final = 0.601369 1.19206e-05 Force max component initial, final = 0.461999 7.59098e-06 Final line search alpha, max atom move = 1 7.59098e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15338 | 0.15338 | 0.15338 | 0.0 | 67.91 Neigh | 0.026837 | 0.026837 | 0.026837 | 0.0 | 11.88 Comm | 0.012077 | 0.012077 | 0.012077 | 0.0 | 5.35 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.05 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.24 Other | | 0.03293 | | | 14.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 148 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050355 -235.19927 -235.19927 95.893688 76.462749 77.87876 133.33956 -235.19927 0 1050400 -235.19952 -235.19952 1.7185313 2.6910746 0.87365456 1.5908648 -235.19952 0 1050500 -235.19953 -235.19953 0.50436898 0.85672225 0.76763278 -0.11124809 -235.19953 0 1050600 -235.19953 -235.19953 -0.052036661 -0.087621476 0.11422012 -0.18270863 -235.19953 0 1050700 -235.19953 -235.19953 -0.064577244 -0.020041365 -0.17008298 -0.0036073818 -235.19953 0 1050800 -235.19953 -235.19953 0.0010922678 0.0042129438 -0.0017606005 0.00082446019 -235.19953 0 1050900 -235.19953 -235.19953 0.00098370084 0.0031277543 -8.2943602e-05 -9.3708138e-05 -235.19953 0 1050954 -235.19953 -235.19953 -0.00030008706 -0.00088371687 -1.3898691e-06 -1.5154431e-05 -235.19953 0 Loop time of 0.154048 on 1 procs for 599 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 = -235.19927472 -235.199526399 -235.199526399 Force two-norm initial, final = 0.371835 1.98198e-06 Force max component initial, final = 0.286565 1.89944e-06 Final line search alpha, max atom move = 1 1.89944e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11089 | 0.11089 | 0.11089 | 0.0 | 71.99 Neigh | 0.010853 | 0.010853 | 0.010853 | 0.0 | 7.05 Comm | 0.0080035 | 0.0080035 | 0.0080035 | 0.0 | 5.20 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.05 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.26 Other | | 0.02382 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050954 -235.19973 -235.19973 39.211748 30.948314 31.390088 55.296842 -235.19973 0 1051000 -235.19978 -235.19978 -1.6758571 -1.691955 -1.6815624 -1.6540541 -235.19978 0 1051100 -235.19978 -235.19978 -0.02225206 -0.0041663024 -0.03476164 -0.027828238 -235.19978 0 1051200 -235.19978 -235.19978 -0.023797239 -0.023107685 -0.030681679 -0.017602355 -235.19978 0 1051300 -235.19978 -235.19978 -0.037794441 -0.019108792 -0.059480646 -0.034793885 -235.19978 0 1051344 -235.19978 -235.19978 -0.00033789115 -0.0031159451 -0.0012364638 0.0033387354 -235.19978 0 Loop time of 0.110653 on 1 procs for 390 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199734531 -235.19977887 -235.19977887 Force two-norm initial, final = 0.152674 1.49706e-05 Force max component initial, final = 0.118854 7.1763e-06 Final line search alpha, max atom move = 1 7.1763e-06 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078299 | 0.078299 | 0.078299 | 0.0 | 70.76 Neigh | 0.0091834 | 0.0091834 | 0.0091834 | 0.0 | 8.30 Comm | 0.0058029 | 0.0058029 | 0.0058029 | 0.0 | 5.24 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.05 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.26 Other | | 0.01702 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 50 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051344 -235.19969 -235.19969 -13.741757 -10.919847 -10.976746 -19.328677 -235.19969 0 1051400 -235.19969 -235.19969 0.35381662 0.17527799 1.234258 -0.34808609 -235.19969 0 1051500 -235.19969 -235.19969 -0.098301421 -0.085413781 -0.12456744 -0.084923038 -235.19969 0 1051600 -235.19969 -235.19969 -0.024945748 -0.014294024 -0.042499624 -0.018043594 -235.19969 0 1051700 -235.19969 -235.19969 -0.031062459 -0.00528994 -0.042300292 -0.045597145 -235.19969 0 1051726 -235.19969 -235.19969 0.00063093306 0.0019526413 -0.00020748585 0.0001476437 -235.19969 0 Loop time of 0.0972271 on 1 procs for 382 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 = -235.199687934 -235.199693427 -235.199693427 Force two-norm initial, final = 0.0534713 4.70081e-06 Force max component initial, final = 0.0415468 4.19712e-06 Final line search alpha, max atom move = 1 4.19712e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07286 | 0.07286 | 0.07286 | 0.0 | 74.94 Neigh | 0.003783 | 0.003783 | 0.003783 | 0.0 | 3.89 Comm | 0.0048687 | 0.0048687 | 0.0048687 | 0.0 | 5.01 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.09 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.29 Other | | 0.01535 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051726 -235.19904 -235.19904 -65.837189 -52.349811 -53.398521 -91.763235 -235.19904 0 1051800 -235.19911 -235.19911 2.9528878 5.398123 5.2901127 -1.8295725 -235.19911 0 1051900 -235.19914 -235.19914 -3.4767916 -2.9021386 -2.918787 -4.6094491 -235.19914 0 1052000 -235.19915 -235.19915 -3.5077893 -7.4247401 -7.2603812 4.1617534 -235.19915 0 1052100 -235.19916 -235.19916 1.0468666 1.2025715 0.89668963 1.0413386 -235.19916 0 1052200 -235.19916 -235.19916 -0.55972061 -0.64568738 -0.46235853 -0.57111592 -235.19916 0 1052300 -235.19916 -235.19916 0.007213176 0.020671831 0.027186179 -0.026218482 -235.19916 0 1052400 -235.19916 -235.19916 0.052188725 0.037479286 0.062868499 0.056218392 -235.19916 0 1052500 -235.19916 -235.19916 0.0064112132 0.0084855348 0.0058628364 0.0048852684 -235.19916 0 1052600 -235.19916 -235.19916 0.0082602212 0.0072129838 0.0089757018 0.0085919779 -235.19916 0 1052700 -235.19916 -235.19916 0.0023809892 0.0026407759 0.0021348088 0.0023673828 -235.19916 0 1052786 -235.19916 -235.19916 -3.6808223e-07 -3.8102178e-05 -3.6327876e-05 7.3325808e-05 -235.19916 0 Loop time of 0.382993 on 1 procs for 1060 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.199043517 -235.199163885 -235.199163885 Force two-norm initial, final = 0.255466 3.42724e-07 Force max component initial, final = 0.197241 1.57608e-07 Final line search alpha, max atom move = 0.5 7.8804e-08 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21925 | 0.21925 | 0.21925 | 0.0 | 57.25 Neigh | 0.093172 | 0.093172 | 0.093172 | 0.0 | 24.33 Comm | 0.022838 | 0.022838 | 0.022838 | 0.0 | 5.96 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.04 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.22 Other | | 0.04677 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 532 Dangerous builds = 497 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052786 -235.19743 -235.19743 -126.25254 -103.13163 -102.99951 -172.62649 -235.19743 0 1052800 -235.19753 -235.19753 14.809323 22.118222 21.862006 0.44774095 -235.19753 0 1052900 -235.19773 -235.19773 -8.2541233 -7.0858562 -7.1070347 -10.569479 -235.19773 0 1053000 -235.19779 -235.19779 -2.0613744 -5.5077281 -5.3991901 4.7227951 -235.19779 0 1053100 -235.19781 -235.19781 1.8867521 3.0099668 2.9690227 -0.31873326 -235.19781 0 1053200 -235.19786 -235.19786 -0.57558925 -0.58655937 -0.58461726 -0.55559111 -235.19786 0 1053300 -235.19786 -235.19786 0.8207609 0.96588647 1.0077031 0.48869314 -235.19786 0 1053400 -235.19787 -235.19787 -0.021187564 -0.01382812 -0.012152183 -0.037582388 -235.19787 0 1053500 -235.19787 -235.19787 -0.011949732 -0.012702214 0.010220455 -0.033367439 -235.19787 0 1053600 -235.19787 -235.19787 -0.00093314149 -0.01852168 -0.0023905404 0.018112796 -235.19787 0 1053700 -235.19787 -235.19787 2.1494915e-05 -0.0020146337 0.00013647125 0.0019426472 -235.19787 0 1053752 -235.19787 -235.19787 -3.891609e-05 -1.1956624e-05 0.00020811415 -0.0003129058 -235.19787 0 Loop time of 0.44612 on 1 procs for 966 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197430255 -235.197866667 -235.197866667 Force two-norm initial, final = 0.48745 9.50077e-07 Force max component initial, final = 0.371023 6.72492e-07 Final line search alpha, max atom move = 1 6.72492e-07 Iterations, force evaluations = 966 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21708 | 0.21708 | 0.21708 | 0.0 | 48.66 Neigh | 0.15155 | 0.15155 | 0.15155 | 0.0 | 33.97 Comm | 0.028319 | 0.028319 | 0.028319 | 0.0 | 6.35 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.18 Other | | 0.04823 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 783 Dangerous builds = 739 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053752 -235.19499 -235.19499 -181.6197 -150.21649 -147.98468 -246.65792 -235.19499 0 1053800 -235.1954 -235.1954 -22.88721 -19.811605 -19.835249 -29.014777 -235.1954 0 1053900 -235.19568 -235.19568 -3.8191051 -10.60817 -10.459765 9.6106198 -235.19568 0 1054000 -235.19577 -235.19577 2.411093 4.7719025 4.7128563 -2.2514797 -235.19577 0 1054100 -235.1958 -235.1958 -4.4858414 -3.746842 -3.7513953 -5.959287 -235.1958 0 1054200 -235.19582 -235.19582 -1.6854456 -3.8822882 -3.8354246 2.6613761 -235.19582 0 1054300 -235.19584 -235.19584 2.5310636 3.5214391 3.4938565 0.57789511 -235.19584 0 1054400 -235.19584 -235.19584 -2.9213973 -2.3065113 -2.311297 -4.1463838 -235.19584 0 1054500 -235.1959 -235.1959 -2.4946852 -2.2557932 -2.2512929 -2.9769695 -235.1959 0 1054600 -235.19592 -235.19592 0.086100627 0.22237906 0.028118803 0.007804016 -235.19592 0 1054700 -235.19592 -235.19592 0.04921824 0.039611138 0.050481317 0.057562265 -235.19592 0 1054800 -235.19592 -235.19592 0.027348578 0.024975475 0.031867833 0.025202426 -235.19592 0 1054900 -235.19592 -235.19592 0.0054302149 0.017032529 0.00091009767 -0.0016519817 -235.19592 0 1055000 -235.19592 -235.19592 0.0006400802 -0.00026460167 0.0026758773 -0.00049103506 -235.19592 0 1055009 -235.19592 -235.19592 -0.0029560848 -0.0033677536 -0.0034953958 -0.0020051049 -235.19592 0 Loop time of 0.65715 on 1 procs for 1257 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194987193 -235.195918121 -235.195918121 Force two-norm initial, final = 0.699985 1.13257e-05 Force max component initial, final = 0.530052 7.50988e-06 Final line search alpha, max atom move = 1 7.50988e-06 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27882 | 0.27882 | 0.27882 | 0.0 | 42.43 Neigh | 0.27114 | 0.27114 | 0.27114 | 0.0 | 41.26 Comm | 0.044109 | 0.044109 | 0.044109 | 0.0 | 6.71 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.03 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.15 Other | | 0.06187 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 1380 Dangerous builds = 1301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055009 -235.19245 -235.19245 -208.64721 -165.42854 -174.38045 -286.13264 -235.19245 0 1055100 -235.19329 -235.19329 -18.845299 -7.2444818 -7.4351458 -41.856269 -235.19329 0 1055200 -235.19352 -235.19352 11.214913 8.3513658 8.4235676 16.869804 -235.19352 0 1055300 -235.1936 -235.1936 -8.7432085 -11.309665 -11.240944 -3.6790169 -235.1936 0 1055400 -235.19364 -235.19364 -3.8934837 -1.4501641 -1.5165053 -8.7137817 -235.19364 0 1055500 -235.19366 -235.19366 3.9523036 2.3919997 2.4357736 7.0291374 -235.19366 0 1055600 -235.19368 -235.19368 -4.6293988 -5.7637461 -5.7305929 -2.3938575 -235.19368 0 1055700 -235.19369 -235.19369 -1.7056542 -0.20551279 -0.24923134 -4.6622184 -235.19369 0 1055800 -235.19379 -235.19379 -0.13031266 3.0641875 2.9603992 -6.4155246 -235.19379 0 1055900 -235.1938 -235.1938 0.14606465 0.12868064 0.30712698 0.0023863385 -235.1938 0 1056000 -235.1938 -235.1938 0.11037587 0.12024849 0.15698264 0.053896493 -235.1938 0 1056100 -235.1938 -235.1938 -0.051584372 -0.034856487 -0.062112945 -0.057783684 -235.1938 0 1056200 -235.1938 -235.1938 -0.0015030224 0.0052945172 -0.006695133 -0.0031084512 -235.1938 0 1056300 -235.1938 -235.1938 -0.00088413311 -0.00391634 0.0024162887 -0.001152348 -235.1938 0 1056400 -235.1938 -235.1938 -0.00064042678 -0.00018686889 -0.0022231626 0.00048875117 -235.1938 0 1056500 -235.1938 -235.1938 4.6700093e-05 4.2282955e-05 8.4930654e-06 8.9324259e-05 -235.1938 0 1056600 -235.1938 -235.1938 -8.0775624e-08 -2.7679495e-08 -3.7079968e-08 -1.7756741e-07 -235.1938 0 1056636 -235.1938 -235.1938 3.3978181e-07 3.5072424e-07 3.5343064e-07 3.1519055e-07 -235.1938 0 Loop time of 0.796918 on 1 procs for 1627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192453359 -235.193800102 -235.193800102 Force two-norm initial, final = 0.805794 1.34739e-09 Force max component initial, final = 0.614734 7.59143e-10 Final line search alpha, max atom move = 1 7.59143e-10 Iterations, force evaluations = 1627 3253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36907 | 0.36907 | 0.36907 | 0.0 | 46.31 Neigh | 0.29185 | 0.29185 | 0.29185 | 0.0 | 36.62 Comm | 0.05183 | 0.05183 | 0.05183 | 0.0 | 6.50 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.03 Modify | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 0.17 Other | | 0.08252 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 1446 Dangerous builds = 1370 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056636 -235.19387 -235.19387 -269.2428 -210.73183 -191.60993 -405.38665 -235.19387 0 1056700 -235.19721 -235.19721 9.6660054 29.073443 26.321196 -26.396623 -235.19721 0 1056800 -235.19811 -235.19811 -2.895573 -6.5032735 -5.9275674 3.7441219 -235.19811 0 1056900 -235.19813 -235.19813 2.644893 4.5769191 4.2766429 -0.91888316 -235.19813 0 1057000 -235.19816 -235.19816 -5.4371489 -4.6914359 -4.8147382 -6.8052726 -235.19816 0 1057100 -235.19818 -235.19818 -2.0056842 -4.5216605 -4.1192376 2.6238456 -235.19818 0 1057200 -235.19819 -235.19819 2.4098335 3.9174269 3.6794937 -0.36742015 -235.19819 0 1057300 -235.19821 -235.19821 -4.3642218 -3.6819359 -3.7959384 -5.6147911 -235.19821 0 1057400 -235.19822 -235.19822 -1.8460421 -3.9962398 -3.6516146 2.109728 -235.19822 0 1057500 -235.19823 -235.19823 2.4120268 3.5848348 3.3993848 0.25186075 -235.19823 0 1057600 -235.19825 -235.19825 -3.5543079 -2.9249305 -3.0301052 -4.7078881 -235.19825 0 1057700 -235.19826 -235.19826 -1.5494684 -3.4457965 -3.1410166 1.9384079 -235.19826 0 1057800 -235.19826 -235.19826 2.5509686 3.4895836 3.341442 0.82188033 -235.19826 0 1057900 -235.19827 -235.19827 -2.9581433 -2.3142915 -2.4214779 -4.1386604 -235.19827 0 1058000 -235.19828 -235.19828 -1.4083073 -3.0748609 -2.8064797 1.6564188 -235.19828 0 1058100 -235.19829 -235.19829 2.8360428 3.5668416 3.4522468 1.4890401 -235.19829 0 1058200 -235.1983 -235.1983 -2.7474726 -1.9934224 -2.1185644 -4.130431 -235.1983 0 1058300 -235.1983 -235.1983 -1.4612151 -2.8983288 -2.6665817 1.1812651 -235.1983 0 1058400 -235.19843 -235.19843 -0.8341957 -3.634774 4.7024073 -3.5702205 -235.19843 0 1058500 -235.19844 -235.19844 -1.1482554 -2.8069546 0.91613406 -1.5539455 -235.19844 0 1058600 -235.19844 -235.19844 0.7839416 0.35090589 1.3035537 0.69736522 -235.19844 0 1058700 -235.19844 -235.19844 -0.18613655 -0.52944111 -0.13777677 0.10880823 -235.19844 0 1058800 -235.19844 -235.19844 -0.021063025 -0.069897687 -0.032899932 0.039608543 -235.19844 0 1058900 -235.19844 -235.19844 -0.0050056327 -0.015817147 0.015814292 -0.015014043 -235.19844 0 1059000 -235.19844 -235.19844 0.0093555391 0.0083793619 0.0083505577 0.011336698 -235.19844 0 1059100 -235.19844 -235.19844 -0.014361029 -0.017962591 0.0009403743 -0.02606087 -235.19844 0 1059200 -235.19844 -235.19844 -1.4448132e-05 0.00028493306 -0.00079869249 0.00047041504 -235.19844 0 1059298 -235.19844 -235.19844 5.3557275e-05 0.00018826031 0.00027755564 -0.00030514412 -235.19844 0 Loop time of 1.31216 on 1 procs for 2662 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193865615 -235.198442447 -235.198442447 Force two-norm initial, final = 1.07089 1.0373e-06 Force max component initial, final = 0.870687 6.5545e-07 Final line search alpha, max atom move = 1 6.5545e-07 Iterations, force evaluations = 2662 5324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5698 | 0.5698 | 0.5698 | 0.0 | 43.42 Neigh | 0.53151 | 0.53151 | 0.53151 | 0.0 | 40.51 Comm | 0.086168 | 0.086168 | 0.086168 | 0.0 | 6.57 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.03 Modify | 0.0020318 | 0.0020318 | 0.0020318 | 0.0 | 0.15 Other | | 0.1222 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 2946 Dangerous builds = 2653 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059298 -235.21401 -235.21401 -277.21299 -192.33675 -190.11409 -449.18812 -235.21401 0 1059300 -235.21446 -235.21446 132.25238 166.49411 169.64871 60.614307 -235.21446 0 1059400 -235.21945 -235.21945 -4.607998 -9.947522 -9.2762217 5.3997496 -235.21945 0 1059500 -235.2195 -235.2195 3.3248971 5.8334624 5.5157244 -1.3744957 -235.2195 0 1059600 -235.21954 -235.21954 -6.7726283 -5.8965225 -6.0069864 -8.4143761 -235.21954 0 1059700 -235.21968 -235.21968 2.083413 3.3939122 3.2261823 -0.36985545 -235.21968 0 1059800 -235.21969 -235.21969 -3.8504069 -3.2089909 -3.2898082 -5.0524216 -235.21969 0 1059900 -235.2197 -235.2197 -1.7031712 -3.6464194 -3.3986538 1.9355596 -235.2197 0 1060000 -235.21971 -235.21971 2.4624569 3.4796369 3.3500751 0.55765853 -235.21971 0 1060100 -235.21972 -235.21972 -3.1356014 -2.5258172 -2.6028295 -4.2781575 -235.21972 0 1060200 -235.21973 -235.21973 -1.4629184 -3.209962 -2.9871787 1.8083854 -235.21973 0 1060300 -235.21974 -235.21974 2.6526872 3.4986193 3.3906757 1.0687667 -235.21974 0 1060400 -235.21975 -235.21975 -3.0481608 -2.5129372 -2.5805096 -4.0510357 -235.21975 0 1060500 -235.21991 -235.21991 -2.7911325 -2.1988573 -3.4854651 -2.6890751 -235.21991 0 1060600 -235.21992 -235.21992 -1.0180006 -0.9520162 -1.2762425 -0.82574308 -235.21992 0 1060700 -235.21992 -235.21992 0.16180858 0.19806541 0.1148775 0.17248282 -235.21992 0 1060800 -235.21992 -235.21992 0.0051440025 0.031639778 -0.039579749 0.023371979 -235.21992 0 1060900 -235.21992 -235.21992 0.00058243019 -0.0039839373 -0.0093730985 0.015104326 -235.21992 0 1061000 -235.21992 -235.21992 0.0074541992 0.0061977742 0.001062078 0.015102745 -235.21992 0 1061100 -235.21992 -235.21992 -0.00040019941 -0.00032026417 -0.00033812545 -0.00054220861 -235.21992 0 1061200 -235.21992 -235.21992 -5.4320456e-05 -9.66262e-06 1.0385832e-05 -0.00016368458 -235.21992 0 1061260 -235.21992 -235.21992 -1.0566762e-06 -3.0850149e-06 2.0721026e-06 -2.1571162e-06 -235.21992 0 Loop time of 1.02851 on 1 procs for 1962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.214014482 -235.219921562 -235.219921562 Force two-norm initial, final = 1.13478 9.35452e-09 Force max component initial, final = 0.964329 6.61987e-09 Final line search alpha, max atom move = 1 6.61987e-09 Iterations, force evaluations = 1962 3924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46675 | 0.46675 | 0.46675 | 0.0 | 45.38 Neigh | 0.38971 | 0.38971 | 0.38971 | 0.0 | 37.89 Comm | 0.066855 | 0.066855 | 0.066855 | 0.0 | 6.50 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.03 Modify | 0.0016904 | 0.0016904 | 0.0016904 | 0.0 | 0.16 Other | | 0.1032 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1990 Dangerous builds = 1777 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061260 -235.24707 -235.24707 -222.25282 -127.11267 -165.87925 -373.76654 -235.24707 0 1061300 -235.25016 -235.25016 -8.1435782 -7.3526938 -7.3473194 -9.7307214 -235.25016 0 1061400 -235.2502 -235.2502 -1.8441617 -5.224605 -5.2809999 4.9731198 -235.2502 0 1061500 -235.25024 -235.25024 2.4333378 5.2549356 5.3050276 -3.2599499 -235.25024 0 1061600 -235.25027 -235.25027 -7.0971801 -6.6916416 -6.6927973 -7.9071014 -235.25027 0 1061700 -235.25045 -235.25045 0.0060745244 -5.0744365 -0.064893771 5.1575538 -235.25045 0 1061800 -235.25048 -235.25048 -0.58321168 -0.45310075 -1.063138 -0.23339628 -235.25048 0 1061900 -235.25049 -235.25049 0.71817221 0.69019934 1.3051224 0.15919486 -235.25049 0 1062000 -235.25049 -235.25049 0.24005423 0.20904186 0.30142982 0.20969102 -235.25049 0 1062100 -235.25049 -235.25049 0.19780096 0.13885477 0.19238547 0.26216262 -235.25049 0 1062200 -235.25049 -235.25049 0.00025336109 0.010091861 -0.003683456 -0.0056483216 -235.25049 0 1062300 -235.25049 -235.25049 -0.0017462654 0.0048750476 -0.00093633823 -0.0091775056 -235.25049 0 1062367 -235.25049 -235.25049 0.00038353288 0.00026922046 0.00037854572 0.00050283247 -235.25049 0 Loop time of 0.503814 on 1 procs for 1107 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.247066266 -235.250493758 -235.250493758 Force two-norm initial, final = 0.926131 1.78225e-06 Force max component initial, final = 0.802027 1.07916e-06 Final line search alpha, max atom move = 1 1.07916e-06 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25276 | 0.25276 | 0.25276 | 0.0 | 50.17 Neigh | 0.16318 | 0.16318 | 0.16318 | 0.0 | 32.39 Comm | 0.031446 | 0.031446 | 0.031446 | 0.0 | 6.24 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.18 Other | | 0.05539 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 824 Dangerous builds = 760 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062367 -235.27728 -235.27728 -189.82507 -105.2268 -153.05904 -311.18938 -235.27728 0 1062400 -235.27907 -235.27907 -25.461313 -10.357347 -9.4510304 -56.575562 -235.27907 0 1062500 -235.27917 -235.27917 6.5665312 3.9422377 3.4963388 12.261017 -235.27917 0 1062600 -235.27921 -235.27921 -7.7658572 -9.4801096 -9.825825 -3.991637 -235.27921 0 1062700 -235.27924 -235.27924 -3.5502454 -1.4316815 -1.0540502 -8.1650047 -235.27924 0 1062800 -235.27927 -235.27927 -1.9846944 -4.1349748 -4.5385441 2.7194358 -235.27927 0 1062900 -235.27929 -235.27929 2.3733697 3.6128129 3.8539655 -0.34666914 -235.27929 0 1063000 -235.2793 -235.2793 -4.0861655 -3.515435 -3.4271913 -5.3158702 -235.2793 0 1063100 -235.2794 -235.2794 0.6104079 -0.066939867 -0.19373441 2.091898 -235.2794 0 1063200 -235.27946 -235.27946 -1.4890655 -1.6545589 -1.704716 -1.1079218 -235.27946 0 1063300 -235.27946 -235.27946 -0.048851565 -0.01891149 -0.20219273 0.074549524 -235.27946 0 1063400 -235.27946 -235.27946 0.14939273 0.15459357 0.14229472 0.15128991 -235.27946 0 1063500 -235.27946 -235.27946 0.0034906137 0.0043446384 -0.0058177243 0.011944927 -235.27946 0 1063600 -235.27946 -235.27946 0.025687719 0.0026707716 0.043352971 0.031039415 -235.27946 0 1063700 -235.27946 -235.27946 0.0089243314 0.0099053822 -0.0055426224 0.022410234 -235.27946 0 1063792 -235.27946 -235.27946 0.00010868282 0.00016038455 -0.00030047033 0.00046613424 -235.27946 0 Loop time of 0.71789 on 1 procs for 1425 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 = -235.277284649 -235.279460353 -235.279460353 Force two-norm initial, final = 0.782546 4.97527e-06 Force max component initial, final = 0.667507 9.9999e-07 Final line search alpha, max atom move = 1 9.9999e-07 Iterations, force evaluations = 1425 2850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32992 | 0.32992 | 0.32992 | 0.0 | 45.96 Neigh | 0.26838 | 0.26838 | 0.26838 | 0.0 | 37.38 Comm | 0.045767 | 0.045767 | 0.045767 | 0.0 | 6.38 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.03 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.17 Other | | 0.0724 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1287 Dangerous builds = 1154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063792 -235.29987 -235.29987 -165.06434 -89.2209 -138.5558 -267.41631 -235.29987 0 1063800 -235.30049 -235.30049 -333.02208 -274.56757 -311.80997 -412.6887 -235.30049 0 1063900 -235.30123 -235.30123 -12.458747 -14.988383 -16.062452 -6.3254044 -235.30123 0 1064000 -235.30131 -235.30131 -4.9003609 -2.1729325 -1.162535 -11.365615 -235.30131 0 1064100 -235.30135 -235.30135 5.1913853 3.0325603 2.2566702 10.284925 -235.30135 0 1064200 -235.3014 -235.3014 2.5932063 3.9956423 4.5682529 -0.78427632 -235.3014 0 1064300 -235.30143 -235.30143 -5.0917202 -4.5299221 -4.3560665 -6.3891722 -235.30143 0 1064400 -235.30144 -235.30144 -1.9181096 -3.6990448 -4.4099854 2.3547014 -235.30144 0 1064500 -235.30146 -235.30146 2.3366128 3.2962949 3.6956107 0.017933015 -235.30146 0 1064600 -235.30147 -235.30147 -3.6130768 -3.1272167 -2.9687834 -4.7432303 -235.30147 0 1064700 -235.30148 -235.30148 -1.486247 -2.9059762 -3.4762076 1.9234426 -235.30148 0 1064800 -235.30149 -235.30149 2.574843 3.2365043 3.5216967 0.96632804 -235.30149 0 1064900 -235.3015 -235.3015 -5.886637 -2.0041161 -0.53661119 -15.119184 -235.3015 0 1065000 -235.3016 -235.3016 0.85852523 -0.67819475 -1.1965481 4.4503185 -235.3016 0 1065100 -235.30161 -235.30161 -0.05113096 -0.025185201 -0.029904066 -0.098303613 -235.30161 0 1065200 -235.30161 -235.30161 0.31521657 0.24230767 0.47459947 0.22874256 -235.30161 0 1065300 -235.30161 -235.30161 -0.050393905 -0.10188294 -0.12573862 0.076439843 -235.30161 0 1065400 -235.30161 -235.30161 -0.003420479 0.0044994546 -0.0042708925 -0.010489999 -235.30161 0 1065500 -235.30161 -235.30161 -0.0053771299 -0.011339863 -0.011137618 0.0063460918 -235.30161 0 1065600 -235.30161 -235.30161 0.035970914 0.02903486 0.048358036 0.030519844 -235.30161 0 1065696 -235.30161 -235.30161 0.00081693705 0.00070351536 0.00094546924 0.00080182653 -235.30161 0 Loop time of 0.993301 on 1 procs for 1904 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 = -235.299871798 -235.30160612 -235.30160612 Force two-norm initial, final = 0.677516 3.08658e-06 Force max component initial, final = 0.573434 2.02712e-06 Final line search alpha, max atom move = 1 2.02712e-06 Iterations, force evaluations = 1904 3807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44642 | 0.44642 | 0.44642 | 0.0 | 44.94 Neigh | 0.37917 | 0.37917 | 0.37917 | 0.0 | 38.17 Comm | 0.066405 | 0.066405 | 0.066405 | 0.0 | 6.69 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.03 Modify | 0.0015907 | 0.0015907 | 0.0015907 | 0.0 | 0.16 Other | | 0.09941 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1948 Dangerous builds = 1735 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065696 -235.31716 -235.31716 -187.20064 -95.375804 -154.78773 -311.43837 -235.31716 0 1065700 -235.31748 -235.31748 -40.111679 -62.497387 -56.024052 -1.8135984 -235.31748 0 1065800 -235.32035 -235.32035 -11.558161 -5.9163261 -1.8898029 -26.868353 -235.32035 0 1065900 -235.32063 -235.32063 11.220571 6.5737264 3.1466996 23.941286 -235.32063 0 1066000 -235.3208 -235.3208 -15.791884 -18.480774 -20.897783 -7.9970941 -235.3208 0 1066100 -235.32092 -235.32092 -5.7159921 -2.9485824 -0.81156154 -13.387832 -235.32092 0 1066200 -235.321 -235.321 6.3219216 3.6650951 1.6094853 13.691184 -235.321 0 1066300 -235.32107 -235.32107 -9.8483956 -11.513039 -13.049405 -4.9827425 -235.32107 0 1066400 -235.32111 -235.32111 -3.7426395 -1.9281645 -0.48500755 -8.8147464 -235.32111 0 1066500 -235.32115 -235.32115 4.3944303 2.5206454 1.03752 9.6251254 -235.32115 0 1066600 -235.32119 -235.32119 -7.2560669 -8.4763259 -9.616845 -3.6750299 -235.32119 0 1066700 -235.32121 -235.32121 -2.8874667 -1.4858349 -0.35615631 -6.8204088 -235.32121 0 1066800 -235.32124 -235.32124 3.6719341 2.326353 1.2569707 7.4324785 -235.32124 0 1066900 -235.32126 -235.32126 -5.5595448 -6.4421723 -7.2787378 -2.9577242 -235.32126 0 1067000 -235.32128 -235.32128 -2.5013219 -1.2538074 -0.2389019 -6.0112564 -235.32128 0 1067100 -235.32129 -235.32129 3.254753 2.26222 1.4761961 6.0258428 -235.32129 0 1067200 -235.32131 -235.32131 -4.5667649 -5.2633591 -5.9297535 -2.5071822 -235.32131 0 1067300 -235.32132 -235.32132 -1.9791304 -0.89875243 -0.01230614 -5.0263327 -235.32132 0 1067400 -235.32133 -235.32133 2.8095018 1.9147546 1.200559 5.3131919 -235.32133 0 1067500 -235.32134 -235.32134 -3.8308779 -4.4489382 -5.0383942 -2.0053014 -235.32134 0 1067600 -235.32135 -235.32135 -1.546434 -0.59235283 0.1965755 -4.2435246 -235.32135 0 1067700 -235.32136 -235.32136 2.7996536 2.0409696 1.4399199 4.9180714 -235.32136 0 1067800 -235.32137 -235.32137 -3.1542309 -3.7329754 -4.2791931 -1.4505243 -235.32137 0 1067900 -235.32138 -235.32138 -1.2247894 -0.33668157 0.40334811 -3.7410348 -235.32138 0 1068000 -235.32138 -235.32138 2.5892665 1.8893564 1.3331714 4.5452718 -235.32138 0 1068100 -235.32139 -235.32139 -2.5893658 -3.1207292 -3.6183178 -1.0290504 -235.32139 0 1068200 -235.3214 -235.3214 -0.94728871 -0.079508946 0.64948606 -3.4118432 -235.3214 0 1068300 -235.32141 -235.32141 2.3182984 1.6251461 1.0686067 4.2611425 -235.32141 0 1068400 -235.32141 -235.32141 -1.8853816 -2.4697152 -3.0023497 -0.18408001 -235.32141 0 1068500 -235.32156 -235.32156 -0.41010368 -0.48041999 -0.58340834 -0.16648271 -235.32156 0 1068600 -235.32156 -235.32156 0.57254656 0.51468379 0.69855072 0.50440517 -235.32156 0 1068700 -235.32157 -235.32157 0.04773784 0.135432 0.014171262 -0.0063897391 -235.32157 0 1068800 -235.32157 -235.32157 0.17143355 -0.021490236 0.43472455 0.10106635 -235.32157 0 1068900 -235.32157 -235.32157 0.048616673 0.050974806 0.049214326 0.045660886 -235.32157 0 1069000 -235.32157 -235.32157 0.10642212 0.188174 0.10020039 0.03089197 -235.32157 0 1069100 -235.32157 -235.32157 0.0041548027 -0.0014690273 0.0065814237 0.0073520118 -235.32157 0 1069200 -235.32157 -235.32157 0.02017458 0.036312755 0.0085321925 0.015678793 -235.32157 0 1069300 -235.32157 -235.32157 -0.0071163237 -0.0083560912 0.0086411472 -0.021634027 -235.32157 0 1069400 -235.32157 -235.32157 -0.0014388376 -0.00047945541 -0.01301725 0.009180193 -235.32157 0 1069500 -235.32157 -235.32157 0.0025281537 0.002331994 0.0045247534 0.00072771388 -235.32157 0 1069600 -235.32157 -235.32157 0.00033029324 0.00028666596 0.00040573084 0.00029848292 -235.32157 0 1069700 -235.32157 -235.32157 -5.8267319e-05 -4.9704642e-05 -4.7582926e-05 -7.7514388e-05 -235.32157 0 1069800 -235.32157 -235.32157 -4.8510248e-06 9.1893869e-07 -5.8903965e-06 -9.5816165e-06 -235.32157 0 1069833 -235.32157 -235.32157 -1.7763228e-07 4.1198604e-07 -1.0602401e-07 -8.3885888e-07 -235.32157 0 Loop time of 2.53841 on 1 procs for 4137 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.317162163 -235.321565598 -235.321565598 Force two-norm initial, final = 0.779889 2.6005e-09 Force max component initial, final = 0.667629 1.79857e-09 Final line search alpha, max atom move = 1 1.79857e-09 Iterations, force evaluations = 4137 8270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0921 | 1.0921 | 1.0921 | 0.0 | 43.02 Neigh | 1.0481 | 1.0481 | 1.0481 | 0.0 | 41.29 Comm | 0.16261 | 0.16261 | 0.16261 | 0.0 | 6.41 Output | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.03 Modify | 0.0035913 | 0.0035913 | 0.0035913 | 0.0 | 0.14 Other | | 0.2313 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 4592 Dangerous builds = 4115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069833 -235.34265 -235.34265 -198.78587 -94.793321 -145.37466 -356.18964 -235.34265 0 1069900 -235.34832 -235.34832 -38.857184 -35.755072 -33.46431 -47.352169 -235.34832 0 1070000 -235.34906 -235.34906 -14.660536 -23.153146 -33.694276 12.865814 -235.34906 0 1070100 -235.34948 -235.34948 9.8407176 13.003591 17.174135 -0.65557262 -235.34948 0 1070200 -235.34975 -235.34975 -17.695875 -16.358153 -15.18448 -21.544992 -235.34975 0 1070300 -235.34993 -235.34993 -7.9726476 -12.371064 -18.14672 6.5998411 -235.34993 0 1070400 -235.35006 -235.35006 5.8718835 7.6458864 10.075669 -0.10590504 -235.35006 0 1070500 -235.35015 -235.35015 -11.254114 -10.434305 -9.6790013 -13.649036 -235.35015 0 1070600 -235.35023 -235.35023 -5.5112948 -8.5104951 -12.490457 4.4670681 -235.35023 0 1070700 -235.35029 -235.35029 4.2348095 5.4913844 7.2190504 -0.0060063177 -235.35029 0 1070800 -235.35035 -235.35035 -8.3956771 -7.7944433 -7.2304441 -10.162144 -235.35035 0 1070900 -235.35039 -235.35039 -4.2827178 -6.605781 -9.6889805 3.4466081 -235.35039 0 1071000 -235.35043 -235.35043 3.3663149 4.3597689 5.7208398 0.018335939 -235.35043 0 1071100 -235.35047 -235.35047 -6.8211248 -6.3359883 -5.8828989 -8.2444872 -235.35047 0 1071200 -235.3505 -235.3505 -3.5555183 -5.4800939 -8.026634 2.8401732 -235.3505 0 1071300 -235.35052 -235.35052 2.8246899 3.6587381 4.7947832 0.020548438 -235.35052 0 1071400 -235.35055 -235.35055 -5.7139507 -5.2923465 -4.8967188 -6.9527868 -235.35055 0 1071500 -235.35057 -235.35057 -2.6860523 -4.273227 -6.3531801 2.5682503 -235.35057 0 1071600 -235.35059 -235.35059 2.3998406 3.1938176 4.2580324 -0.25232809 -235.35059 0 1071700 -235.35061 -235.35061 -4.8744621 -4.4744114 -4.0898572 -6.0591177 -235.35061 0 1071800 -235.35062 -235.35062 -2.1255181 -3.463955 -5.2047196 2.2921202 -235.35062 0 1071900 -235.35064 -235.35064 2.1803734 2.9263653 3.9208664 -0.30611154 -235.35064 0 1072000 -235.35065 -235.35065 -4.2780175 -3.8949223 -3.5181923 -5.420938 -235.35065 0 1072100 -235.35067 -235.35067 -1.8440095 -3.0226806 -4.5497653 2.0404174 -235.35067 0 1072200 -235.35068 -235.35068 2.1367413 2.8015329 3.6901904 -0.081499315 -235.35068 0 1072300 -235.35069 -235.35069 -3.8342249 -3.4714825 -3.1106536 -4.9205385 -235.35069 0 1072400 -235.3507 -235.3507 -1.7173125 -2.8068321 -4.2138689 1.8687636 -235.3507 0 1072500 -235.35071 -235.35071 2.1996341 2.7833524 3.5699608 0.24558918 -235.35071 0 1072600 -235.35072 -235.35072 -3.3493151 -2.9982252 -2.6401746 -4.4095455 -235.35072 0 1072700 -235.35073 -235.35073 -1.5003753 -2.5126384 -3.8188257 1.8303382 -235.35073 0 1072800 -235.35074 -235.35074 2.2810477 2.7980818 3.5040775 0.54098373 -235.35074 0 1072900 -235.35075 -235.35075 -2.9664879 -2.6228194 -2.2637309 -4.0129135 -235.35075 0 1073000 -235.35076 -235.35076 -1.3719249 -2.3122485 -3.5272067 1.7236805 -235.35076 0 1073100 -235.35077 -235.35077 2.424666 2.8829608 3.5194732 0.87156388 -235.35077 0 1073200 -235.35077 -235.35077 -2.7688831 -2.4042087 -2.0129798 -3.8894609 -235.35077 0 1073300 -235.35078 -235.35078 -1.3183079 -2.1892535 -3.3175895 1.5519192 -235.35078 0 1073400 -235.35092 -235.35092 23.257286 16.941717 9.5617544 43.268386 -235.35092 0 1073500 -235.35098 -235.35098 0.55426886 0.47786137 -0.011977885 1.1969231 -235.35098 0 1073600 -235.35099 -235.35099 0.20052207 0.19742396 0.10598792 0.29815432 -235.35099 0 1073700 -235.35099 -235.35099 -0.0056876753 -0.0045152697 -0.018058518 0.0055107615 -235.35099 0 1073790 -235.35099 -235.35099 -0.00039269758 -0.0010480813 0.0030461429 -0.0031761544 -235.35099 0 Loop time of 2.45389 on 1 procs for 3957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.342649992 -235.350987337 -235.350987337 Force two-norm initial, final = 0.860143 1.05279e-05 Force max component initial, final = 0.763175 6.80727e-06 Final line search alpha, max atom move = 1 6.80727e-06 Iterations, force evaluations = 3957 7913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90872 | 0.90872 | 0.90872 | 0.0 | 37.03 Neigh | 1.1733 | 1.1733 | 1.1733 | 0.0 | 47.81 Comm | 0.16814 | 0.16814 | 0.16814 | 0.0 | 6.85 Output | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.02 Modify | 0.0032182 | 0.0032182 | 0.0032182 | 0.0 | 0.13 Other | | 0.1999 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 5988 Dangerous builds = 5371 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073790 -235.38281 -235.38281 -129.44553 -72.457308 -40.438642 -275.44063 -235.38281 0 1073800 -235.38353 -235.38353 30.890589 15.287476 0.57306691 76.811224 -235.38353 0 1073900 -235.38593 -235.38593 -45.77951 -52.521532 -60.904998 -23.911999 -235.38593 0 1074000 -235.38663 -235.38663 -11.569836 -6.6910665 -1.2195509 -26.79889 -235.38663 0 1074100 -235.38688 -235.38688 9.5495361 6.1953485 2.2346628 20.218597 -235.38688 0 1074200 -235.387 -235.387 -11.925641 -13.612678 -15.983657 -6.1805876 -235.387 0 1074300 -235.38707 -235.38707 -4.0782471 -2.3813058 -0.28938862 -9.5640469 -235.38707 0 1074400 -235.38711 -235.38711 4.5755233 2.9220789 0.87747821 9.9270128 -235.38711 0 1074500 -235.38715 -235.38715 1.4017027 0.23599778 -1.2372134 5.2063237 -235.38715 0 1074600 -235.38736 -235.38736 0.7226815 0.072971087 -0.72902461 2.824098 -235.38736 0 1074700 -235.38741 -235.38741 0.084211886 0.00998462 -0.16185813 0.40450917 -235.38741 0 1074800 -235.38742 -235.38742 -0.35618934 -1.1455167 -0.22709069 0.30403933 -235.38742 0 1074900 -235.38742 -235.38742 -0.040697495 -0.047659719 -0.059180811 -0.015251956 -235.38742 0 1075000 -235.38742 -235.38742 -0.00060249907 -0.00040518882 0.00037489276 -0.0017772011 -235.38742 0 1075021 -235.38742 -235.38742 0.00020211171 0.00037154194 0.00010166238 0.0001331308 -235.38742 0 Loop time of 0.604113 on 1 procs for 1231 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.382805544 -235.387416492 -235.387416492 Force two-norm initial, final = 0.630205 1.12589e-06 Force max component initial, final = 0.589779 7.95128e-07 Final line search alpha, max atom move = 1 7.95128e-07 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2603 | 0.2603 | 0.2603 | 0.0 | 43.09 Neigh | 0.24761 | 0.24761 | 0.24761 | 0.0 | 40.99 Comm | 0.039593 | 0.039593 | 0.039593 | 0.0 | 6.55 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.15 Other | | 0.05553 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1344 Dangerous builds = 1180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075021 -235.41252 -235.41252 -11.909597 -8.4143991 50.018444 -77.332835 -235.41252 0 1075100 -235.41288 -235.41288 7.0153082 10.067397 12.623363 -1.6448349 -235.41288 0 1075200 -235.41298 -235.41298 -7.6848615 -7.0607308 -6.6214771 -9.3723767 -235.41298 0 1075300 -235.41301 -235.41301 -1.6777985 -2.9003184 -3.984081 1.8510039 -235.41301 0 1075400 -235.41302 -235.41302 -1.5314059 -1.5515841 -1.5883152 -1.4543185 -235.41302 0 1075500 -235.41303 -235.41303 -0.52130212 -0.45207764 -0.86819782 -0.24363089 -235.41303 0 1075600 -235.41303 -235.41303 0.19452959 -0.47501454 0.42472953 0.63387378 -235.41303 0 1075700 -235.41303 -235.41303 0.10027282 0.10252543 0.10352181 0.094771236 -235.41303 0 1075800 -235.41303 -235.41303 0.0067481352 0.0077223203 0.0053399014 0.0071821839 -235.41303 0 1075871 -235.41303 -235.41303 -0.0011120231 0.00071313154 -0.0026379762 -0.0014112245 -235.41303 0 Loop time of 0.348253 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.412518012 -235.413031407 -235.413031407 Force two-norm initial, final = 0.204763 6.68025e-06 Force max component initial, final = 0.165537 5.64497e-06 Final line search alpha, max atom move = 1 5.64497e-06 Iterations, force evaluations = 850 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17512 | 0.17512 | 0.17512 | 0.0 | 50.29 Neigh | 0.11458 | 0.11458 | 0.11458 | 0.0 | 32.90 Comm | 0.021369 | 0.021369 | 0.021369 | 0.0 | 6.14 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.19 Other | | 0.03642 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 644 Dangerous builds = 568 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075871 -235.42149 -235.42149 73.664388 31.617852 98.029074 91.346238 -235.42149 0 1075900 -235.42169 -235.42169 -2.9442395 -3.7883547 -4.0175834 -1.0267805 -235.42169 0 1076000 -235.42171 -235.42171 -2.6939883 -4.4926204 -1.4034775 -2.1858669 -235.42171 0 1076100 -235.42172 -235.42172 -0.030382392 -0.27307863 0.093656399 0.088275055 -235.42172 0 1076200 -235.42172 -235.42172 0.020515007 -0.058458905 0.070936171 0.049067756 -235.42172 0 1076300 -235.42172 -235.42172 0.012307272 0.0043289491 0.0045360553 0.028056811 -235.42172 0 1076365 -235.42172 -235.42172 -0.00019715214 -0.0064138313 0.00530293 0.00051944483 -235.42172 0 Loop time of 0.15054 on 1 procs for 494 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 = -235.421491301 -235.421719129 -235.421719129 Force two-norm initial, final = 0.295945 1.98247e-05 Force max component initial, final = 0.209838 1.37344e-05 Final line search alpha, max atom move = 1 1.37344e-05 Iterations, force evaluations = 494 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10008 | 0.10008 | 0.10008 | 0.0 | 66.48 Neigh | 0.020144 | 0.020144 | 0.020144 | 0.0 | 13.38 Comm | 0.0081944 | 0.0081944 | 0.0081944 | 0.0 | 5.44 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.08 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.26 Other | | 0.0216 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076365 -235.41659 -235.41659 138.72726 65.182855 118.66293 232.336 -235.41659 0 1076400 -235.41833 -235.41833 -7.2269033 -3.4832757 -3.039827 -15.157607 -235.41833 0 1076500 -235.41841 -235.41841 6.3309588 3.5746775 3.2578749 12.160324 -235.41841 0 1076600 -235.41846 -235.41846 -8.1799729 -9.9934235 -10.211442 -4.3350537 -235.41846 0 1076700 -235.41849 -235.41849 -3.6741507 -1.4572167 -1.2052191 -8.3600163 -235.41849 0 1076800 -235.41852 -235.41852 3.8426516 2.3713768 2.2062488 6.950329 -235.41852 0 1076900 -235.41854 -235.41854 -5.0283931 -6.0725708 -6.1963088 -2.8162998 -235.41854 0 1077000 -235.41855 -235.41855 -2.0780308 -0.53803167 -0.36365797 -5.3324028 -235.41855 0 1077100 -235.41856 -235.41856 2.7123806 1.5658612 1.4374965 5.1337841 -235.41856 0 1077200 -235.41857 -235.41857 -3.39891 -4.1817288 -4.2735135 -1.7414877 -235.41857 0 1077300 -235.41858 -235.41858 -1.2302456 -3.8618747e-06 0.1392162 -3.8299492 -235.41858 0 1077400 -235.41859 -235.41859 2.4573234 1.5730516 1.4746981 4.3242207 -235.41859 0 1077500 -235.41867 -235.41867 -1.6494167 -1.3305772 -2.6102254 -1.0074475 -235.41867 0 1077600 -235.41869 -235.41869 -0.38412906 -1.3649598 0.77606716 -0.56349449 -235.41869 0 1077700 -235.41869 -235.41869 0.19801407 0.43455289 0.32826867 -0.16877936 -235.41869 0 1077800 -235.41869 -235.41869 0.070147795 0.21752318 0.23959355 -0.24667334 -235.41869 0 1077900 -235.41869 -235.41869 0.035918657 0.061234119 -0.031098535 0.077620388 -235.41869 0 1078000 -235.41869 -235.41869 0.0088667835 0.017480341 0.012552439 -0.003432429 -235.41869 0 1078100 -235.41869 -235.41869 0.0050482575 0.0087230628 0.0093376973 -0.0029159876 -235.41869 0 1078200 -235.41869 -235.41869 0.0077084446 0.0083359642 0.0036216231 0.011167747 -235.41869 0 1078300 -235.41869 -235.41869 -0.0053927253 -0.0063975092 -0.0052649365 -0.00451573 -235.41869 0 1078367 -235.41869 -235.41869 -0.00062438921 -6.6611408e-05 -0.00366658 0.0018600238 -235.41869 0 Loop time of 0.909786 on 1 procs for 2002 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.416594387 -235.418689749 -235.418689749 Force two-norm initial, final = 0.583655 8.85405e-06 Force max component initial, final = 0.497404 7.85083e-06 Final line search alpha, max atom move = 1 7.85083e-06 Iterations, force evaluations = 2002 4002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42045 | 0.42045 | 0.42045 | 0.0 | 46.21 Neigh | 0.34032 | 0.34032 | 0.34032 | 0.0 | 37.41 Comm | 0.058199 | 0.058199 | 0.058199 | 0.0 | 6.40 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.03 Modify | 0.0015695 | 0.0015695 | 0.0015695 | 0.0 | 0.17 Other | | 0.08901 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1894 Dangerous builds = 1709 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078367 -235.40935 -235.40935 164.36465 82.356942 124.20895 286.52805 -235.40935 0 1078400 -235.412 -235.412 7.6554646 3.6886471 3.6295665 15.64818 -235.412 0 1078500 -235.41208 -235.41208 -9.7146556 -12.015259 -12.017114 -5.1115932 -235.41208 0 1078600 -235.41212 -235.41212 -4.4856546 -1.668095 -1.6255582 -10.163311 -235.41212 0 1078700 -235.41216 -235.41216 4.6255702 2.7351441 2.7069392 8.4346274 -235.41216 0 1078800 -235.41219 -235.41219 -5.9770098 -7.353614 -7.3520012 -3.2254141 -235.41219 0 1078900 -235.41221 -235.41221 -2.7932809 -0.86497273 -0.83716764 -6.6777023 -235.41221 0 1079000 -235.41222 -235.41222 3.181387 1.8075976 1.7870447 5.9495187 -235.41222 0 1079100 -235.41224 -235.41224 -4.2589041 -5.2118269 -5.2116115 -2.3532739 -235.41224 0 1079200 -235.41225 -235.41225 -1.684622 -0.24643959 -0.22881614 -4.5786102 -235.41225 0 1079300 -235.41226 -235.41226 2.710801 1.6350883 1.6201652 4.8771495 -235.41226 0 1079400 -235.41227 -235.41227 -3.033917 -3.8234187 -3.8252022 -1.4531302 -235.41227 0 1079500 -235.41228 -235.41228 -1.1005962 0.19604038 0.21208172 -3.7099108 -235.41228 0 1079600 -235.41228 -235.41228 2.3242691 1.39571 1.3819542 4.1951432 -235.41228 0 1079700 -235.41229 -235.41229 -2.415572 -3.1055536 -3.1075867 -1.0335758 -235.41229 0 1079800 -235.41239 -235.41239 -4.0618764 -7.3170621 -5.952758 1.0841908 -235.41239 0 1079900 -235.41239 -235.41239 -0.16400769 -0.17933959 0.072161828 -0.38484531 -235.41239 0 1080000 -235.41239 -235.41239 -0.073020614 1.2488847 -0.33377386 -1.1341726 -235.41239 0 1080100 -235.41239 -235.41239 0.045458999 0.063827768 0.054215845 0.018333385 -235.41239 0 1080200 -235.41239 -235.41239 0.00083618635 0.0038258448 0.0023811832 -0.0036984689 -235.41239 0 1080277 -235.41239 -235.41239 -1.6833449e-05 0.00013174064 0.00016201717 -0.00034425816 -235.41239 0 Loop time of 1.05167 on 1 procs for 1910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.409350802 -235.412394977 -235.412394977 Force two-norm initial, final = 0.702027 1.1477e-06 Force max component initial, final = 0.613586 7.37086e-07 Final line search alpha, max atom move = 1 7.37086e-07 Iterations, force evaluations = 1910 3818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4279 | 0.4279 | 0.4279 | 0.0 | 40.69 Neigh | 0.45871 | 0.45871 | 0.45871 | 0.0 | 43.62 Comm | 0.070223 | 0.070223 | 0.070223 | 0.0 | 6.68 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.03 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.14 Other | | 0.0931 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 2474 Dangerous builds = 2298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080277 -235.4005 -235.4005 133.16457 53.153689 115.24946 231.09057 -235.4005 0 1080300 -235.40199 -235.40199 -34.857623 -17.977057 -19.508506 -67.087307 -235.40199 0 1080400 -235.40213 -235.40213 -12.77144 -12.279857 -11.944744 -14.08972 -235.40213 0 1080500 -235.40215 -235.40215 -0.91166152 -0.97763761 -1.1124307 -0.64491621 -235.40215 0 1080600 -235.40215 -235.40215 -0.14803139 -0.18527407 -0.084922928 -0.17389716 -235.40215 0 1080700 -235.40215 -235.40215 -0.009223981 -0.022398437 -0.0002752456 -0.0049982603 -235.40215 0 1080800 -235.40215 -235.40215 0.00010137474 0.00089734454 0.00043453033 -0.0010277506 -235.40215 0 1080900 -235.40215 -235.40215 1.6395221e-07 1.1166259e-06 -2.9302326e-06 2.3054634e-06 -235.40215 0 1080917 -235.40215 -235.40215 -5.067348e-08 -1.4998007e-06 1.7533361e-06 -4.055558e-07 -235.40215 0 Loop time of 0.212664 on 1 procs for 640 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.400495566 -235.402152919 -235.402152919 Force two-norm initial, final = 0.572116 5.15139e-09 Force max component initial, final = 0.495019 3.756e-09 Final line search alpha, max atom move = 1 3.756e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13741 | 0.13741 | 0.13741 | 0.0 | 64.62 Neigh | 0.03326 | 0.03326 | 0.03326 | 0.0 | 15.64 Comm | 0.011708 | 0.011708 | 0.011708 | 0.0 | 5.51 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.05 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.25 Other | | 0.02965 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 186 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080917 -235.38308 -235.38308 85.688603 1.5542489 93.84643 161.66513 -235.38308 0 1081000 -235.38372 -235.38372 5.406379 1.7997199 2.699639 11.719778 -235.38372 0 1081100 -235.38376 -235.38376 -6.3780006 -8.1504748 -7.6209673 -3.3625597 -235.38376 0 1081200 -235.38377 -235.38377 -2.3014765 -0.3242598 -0.81200034 -5.7681694 -235.38377 0 1081300 -235.38382 -235.38382 3.7475023 6.611208 5.8187124 -1.1874134 -235.38382 0 1081400 -235.38385 -235.38385 0.51468719 0.5420274 0.85819885 0.14383534 -235.38385 0 1081500 -235.38385 -235.38385 -0.27291703 -0.42638778 -0.31847807 -0.073885249 -235.38385 0 1081600 -235.38386 -235.38386 -0.0021847574 0.020684712 0.014780497 -0.04201948 -235.38386 0 1081700 -235.38386 -235.38386 -0.0013549075 0.0075180827 -0.025923089 0.014340284 -235.38386 0 1081800 -235.38386 -235.38386 0.019131877 0.022138104 0.012879078 0.022378449 -235.38386 0 Loop time of 0.387828 on 1 procs for 883 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 = -235.383083856 -235.383855746 -235.383855746 Force two-norm initial, final = 0.405309 7.37496e-05 Force max component initial, final = 0.346386 4.79438e-05 Final line search alpha, max atom move = 1 4.79438e-05 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19066 | 0.19066 | 0.19066 | 0.0 | 49.16 Neigh | 0.1303 | 0.1303 | 0.1303 | 0.0 | 33.60 Comm | 0.024758 | 0.024758 | 0.024758 | 0.0 | 6.38 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.17 Other | | 0.04131 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 678 Dangerous builds = 586 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081800 -235.3561 -235.3561 50.855988 -35.122366 62.247122 125.44321 -235.3561 0 1081900 -235.35662 -235.35662 0.70205815 -1.4527229 0.76866773 2.7902296 -235.35662 0 1082000 -235.35662 -235.35662 2.8297793 5.1413633 -3.7105243 7.0584989 -235.35662 0 1082100 -235.35663 -235.35663 -0.046455078 -0.072300221 -0.0095171533 -0.057547858 -235.35663 0 1082200 -235.35663 -235.35663 -0.0027288307 -0.0049470932 -0.0030309182 -0.00020848085 -235.35663 0 1082300 -235.35663 -235.35663 -0.016739246 -0.020199167 -0.012718316 -0.017300255 -235.35663 0 1082400 -235.35663 -235.35663 -0.0021250673 -0.012664714 0.0081788883 -0.0018893766 -235.35663 0 1082500 -235.35663 -235.35663 -0.00027595893 -0.0015216876 0.0010061905 -0.00031237966 -235.35663 0 1082600 -235.35663 -235.35663 0.00060813684 0.00057507754 0.00061337542 0.00063595756 -235.35663 0 1082676 -235.35663 -235.35663 8.7198902e-05 7.4574658e-05 7.7823504e-05 0.00010919854 -235.35663 0 Loop time of 0.250901 on 1 procs for 876 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 = -235.356098884 -235.356626367 -235.356626367 Force two-norm initial, final = 0.313694 3.28879e-07 Force max component initial, final = 0.268818 2.33965e-07 Final line search alpha, max atom move = 1 2.33965e-07 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17991 | 0.17991 | 0.17991 | 0.0 | 71.71 Neigh | 0.017301 | 0.017301 | 0.017301 | 0.0 | 6.90 Comm | 0.013164 | 0.013164 | 0.013164 | 0.0 | 5.25 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.05 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.28 Other | | 0.03972 | | | 15.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082676 -235.32354 -235.32354 42.215484 -36.877578 30.364927 133.1591 -235.32354 0 1082700 -235.32401 -235.32401 11.656592 19.064379 14.821038 1.0843603 -235.32401 0 1082800 -235.32417 -235.32417 -9.8086179 -8.5372843 -9.0987035 -11.789866 -235.32417 0 1082900 -235.32421 -235.32421 -2.7892331 -6.50159 -4.6703689 2.8042596 -235.32421 0 1083000 -235.32423 -235.32423 2.2367833 3.5729413 2.9015998 0.23580864 -235.32423 0 1083100 -235.32424 -235.32424 -2.7670077 -1.9702575 -2.3357185 -3.9950472 -235.32424 0 1083200 -235.32424 -235.32424 -1.6531058 -3.9642874 -2.8266241 1.831594 -235.32424 0 1083300 -235.32427 -235.32427 -0.60747567 0.85747063 -0.77417429 -1.9057233 -235.32427 0 1083400 -235.32428 -235.32428 2.1864736 3.1026565 2.1649935 1.2917707 -235.32428 0 1083500 -235.32428 -235.32428 -1.8448547 -2.1914517 -1.0484925 -2.2946199 -235.32428 0 1083600 -235.32428 -235.32428 0.018044996 0.016573875 0.050606797 -0.013045686 -235.32428 0 1083700 -235.32428 -235.32428 0.026218583 0.044854676 0.010771815 0.023029258 -235.32428 0 1083800 -235.32428 -235.32428 0.020857229 0.023792455 0.0095730924 0.029206138 -235.32428 0 1083900 -235.32428 -235.32428 0.0083538457 0.0074721957 0.0055343303 0.012055011 -235.32428 0 1083993 -235.32428 -235.32428 -0.0043734034 -0.0093254167 -0.00099643244 -0.0027983612 -235.32428 0 Loop time of 0.586512 on 1 procs for 1317 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 = -235.323543591 -235.324278924 -235.324278924 Force two-norm initial, final = 0.309795 2.22763e-05 Force max component initial, final = 0.285377 1.9993e-05 Final line search alpha, max atom move = 1 1.9993e-05 Iterations, force evaluations = 1317 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2922 | 0.2922 | 0.2922 | 0.0 | 49.82 Neigh | 0.192 | 0.192 | 0.192 | 0.0 | 32.74 Comm | 0.036651 | 0.036651 | 0.036651 | 0.0 | 6.25 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.03 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.18 Other | | 0.06438 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 966 Dangerous builds = 848 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083993 -235.29442 -235.29442 86.167913 35.210756 25.262058 198.03093 -235.29442 0 1084000 -235.29512 -235.29512 100.86145 52.913497 109.51959 140.15126 -235.29512 0 1084100 -235.29596 -235.29596 -9.3672813 -20.847708 -15.184156 7.93002 -235.29596 0 1084200 -235.29608 -235.29608 4.7453186 7.8170898 6.2671678 0.15169811 -235.29608 0 1084300 -235.29613 -235.29613 -6.9008586 -5.986898 -6.4320083 -8.2836696 -235.29613 0 1084400 -235.29615 -235.29615 -2.6978557 -6.2143254 -4.5145167 2.6352749 -235.29615 0 1084500 -235.29617 -235.29617 2.2530415 3.8458479 3.0681891 -0.1549125 -235.29617 0 1084600 -235.29618 -235.29618 -3.5838541 -2.8991309 -3.2239245 -4.628507 -235.29618 0 1084700 -235.29619 -235.29619 -1.3961563 -3.5702012 -2.5232692 1.9050015 -235.29619 0 1084800 -235.2962 -235.2962 2.7570473 3.6547803 3.2165733 1.3997883 -235.2962 0 1084900 -235.29621 -235.29621 -2.4214493 -1.2791216 -1.823206 -4.1620203 -235.29621 0 1085000 -235.29627 -235.29627 1.5097467 2.633491 0.16363123 1.7321177 -235.29627 0 1085100 -235.29628 -235.29628 -0.025653391 -0.075334566 -0.023477372 0.021851765 -235.29628 0 1085200 -235.29628 -235.29628 -0.068363948 -0.012077443 -0.14686288 -0.046151519 -235.29628 0 1085300 -235.29628 -235.29628 -0.026246361 -0.067193031 0.0037141393 -0.01526019 -235.29628 0 1085400 -235.29628 -235.29628 -0.017576357 -0.13657029 -0.0089681764 0.092809393 -235.29628 0 1085500 -235.29628 -235.29628 -0.029941668 -0.035303612 -0.033003281 -0.021518111 -235.29628 0 1085600 -235.29628 -235.29628 -0.0233312 -0.018599651 -0.024741969 -0.026651981 -235.29628 0 1085700 -235.29628 -235.29628 -0.0049772464 0.0045076506 -0.0081213901 -0.011318 -235.29628 0 1085800 -235.29628 -235.29628 -0.00016301631 -0.00066061187 -0.00014644472 0.00031800766 -235.29628 0 1085837 -235.29628 -235.29628 -0.00021821449 0.00066269694 0.00050504523 -0.0018223856 -235.29628 0 Loop time of 0.946213 on 1 procs for 1844 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.294418527 -235.296276274 -235.296276274 Force two-norm initial, final = 0.445266 4.30647e-06 Force max component initial, final = 0.424435 3.90504e-06 Final line search alpha, max atom move = 1 3.90504e-06 Iterations, force evaluations = 1844 3687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4484 | 0.4484 | 0.4484 | 0.0 | 47.39 Neigh | 0.34156 | 0.34156 | 0.34156 | 0.0 | 36.10 Comm | 0.058248 | 0.058248 | 0.058248 | 0.0 | 6.16 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.03 Modify | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 0.17 Other | | 0.09609 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1624 Dangerous builds = 1454 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085837 -235.28051 -235.28051 117.64242 107.22347 17.684629 228.01916 -235.28051 0 1085900 -235.28237 -235.28237 -14.265351 -1.4622396 -6.434896 -34.898917 -235.28237 0 1086000 -235.28278 -235.28278 10.172322 2.563352 5.1080686 22.845545 -235.28278 0 1086100 -235.2829 -235.2829 -11.640697 -15.011249 -13.989488 -5.9213538 -235.2829 0 1086200 -235.28297 -235.28297 -4.2700687 -1.8575308 -2.6493277 -8.3033475 -235.28297 0 1086300 -235.283 -235.283 3.7872964 1.4158486 2.1639054 7.7821353 -235.283 0 1086400 -235.28302 -235.28302 -5.1788832 -6.5716878 -6.1598315 -2.8051304 -235.28302 0 1086500 -235.28304 -235.28304 -2.0285088 -0.12656747 -0.72644114 -5.2325178 -235.28304 0 1086600 -235.28314 -235.28314 -0.50193055 -7.2984561 7.0735344 -1.28087 -235.28314 0 1086700 -235.28316 -235.28316 2.616686 3.1095307 2.7775585 1.9629687 -235.28316 0 1086800 -235.28316 -235.28316 -0.051396242 0.12750412 -0.20508877 -0.076604071 -235.28316 0 1086900 -235.28316 -235.28316 -0.10096437 -0.11625514 -0.16539381 -0.021244149 -235.28316 0 1087000 -235.28316 -235.28316 0.0074198975 0.010798945 0.018556138 -0.0070953902 -235.28316 0 1087088 -235.28316 -235.28316 0.0040132566 0.0043188797 0.0023794878 0.0053414024 -235.28316 0 Loop time of 0.665181 on 1 procs for 1251 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.280512867 -235.283159865 -235.283159865 Force two-norm initial, final = 0.553049 1.79447e-05 Force max component initial, final = 0.488793 1.14486e-05 Final line search alpha, max atom move = 1 1.14486e-05 Iterations, force evaluations = 1251 2501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3011 | 0.3011 | 0.3011 | 0.0 | 45.27 Neigh | 0.25271 | 0.25271 | 0.25271 | 0.0 | 37.99 Comm | 0.042966 | 0.042966 | 0.042966 | 0.0 | 6.46 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.03 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.17 Other | | 0.06708 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1262 Dangerous builds = 1112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087088 -235.28114 -235.28114 36.306502 28.245947 5.393073 75.280485 -235.28114 0 1087100 -235.28128 -235.28128 -20.212005 -25.74796 -27.542362 -7.345693 -235.28128 0 1087200 -235.28135 -235.28135 -3.2749661 -0.81701639 -1.303663 -7.7042189 -235.28135 0 1087300 -235.28137 -235.28137 2.7533907 1.5800056 1.7909306 4.8892357 -235.28137 0 1087400 -235.28138 -235.28138 -0.90859957 -1.9310712 -1.3702495 0.57552191 -235.28138 0 1087500 -235.28139 -235.28139 -0.56428921 0.48025369 -1.4077894 -0.76533195 -235.28139 0 1087600 -235.28139 -235.28139 0.18047798 0.22762972 0.24831719 0.065487027 -235.28139 0 1087700 -235.28139 -235.28139 0.06372872 -0.03239753 0.087527841 0.13605585 -235.28139 0 1087800 -235.28139 -235.28139 0.016229704 0.026378674 0.013376669 0.008933769 -235.28139 0 1087900 -235.28139 -235.28139 0.00039186195 6.259693e-05 0.00030940038 0.00080358853 -235.28139 0 1088000 -235.28139 -235.28139 4.8454065e-07 3.2953523e-06 -2.406843e-07 -1.6010461e-06 -235.28139 0 1088060 -235.28139 -235.28139 9.4380678e-06 1.0578805e-05 1.0100745e-05 7.6346542e-06 -235.28139 0 Loop time of 0.39375 on 1 procs for 972 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.281142445 -235.281392328 -235.281392328 Force two-norm initial, final = 0.176715 3.54303e-08 Force max component initial, final = 0.161414 2.26821e-08 Final line search alpha, max atom move = 1 2.26821e-08 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21559 | 0.21559 | 0.21559 | 0.0 | 54.75 Neigh | 0.10571 | 0.10571 | 0.10571 | 0.0 | 26.85 Comm | 0.023986 | 0.023986 | 0.023986 | 0.0 | 6.09 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.04 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.20 Other | | 0.04753 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 536 Dangerous builds = 475 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088060 -235.28118 -235.28118 1.9053968 -0.93357319 0.60847676 6.0412869 -235.28118 0 1088100 -235.28118 -235.28118 -0.06738508 0.036707377 -0.073063575 -0.16579904 -235.28118 0 1088200 -235.28118 -235.28118 -0.0024241428 -0.015770158 -0.00091223759 0.0094099675 -235.28118 0 1088256 -235.28118 -235.28118 -0.00041149124 -0.0021469462 -0.0037570072 0.0046694797 -235.28118 0 Loop time of 0.065392 on 1 procs for 196 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 = -235.281177923 -235.281179556 -235.281179556 Force two-norm initial, final = 0.0135032 1.36823e-05 Force max component initial, final = 0.0129543 1.00126e-05 Final line search alpha, max atom move = 1 1.00126e-05 Iterations, force evaluations = 196 391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048112 | 0.048112 | 0.048112 | 0.0 | 73.57 Neigh | 0.0026512 | 0.0026512 | 0.0026512 | 0.0 | 4.05 Comm | 0.0032892 | 0.0032892 | 0.0032892 | 0.0 | 5.03 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.06 Modify | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.31 Other | | 0.0111 | | | 16.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088256 -235.28193 -235.28193 -7.272832 2.7208924 -2.0703271 -22.469061 -235.28193 0 1088300 -235.28195 -235.28195 -4.5994977 -3.8181037 -4.3172917 -5.6630977 -235.28195 0 1088400 -235.28195 -235.28195 0.044077463 -0.27519896 0.24679678 0.16063457 -235.28195 0 1088449 -235.28195 -235.28195 0.00084785213 0.0027344936 0.0031578844 -0.0033488215 -235.28195 0 Loop time of 0.0582049 on 1 procs for 193 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 = -235.281928258 -235.281951884 -235.281951884 Force two-norm initial, final = 0.0499807 1.83439e-05 Force max component initial, final = 0.0481805 7.18125e-06 Final line search alpha, max atom move = 1 7.18125e-06 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039508 | 0.039508 | 0.039508 | 0.0 | 67.88 Neigh | 0.0069532 | 0.0069532 | 0.0069532 | 0.0 | 11.95 Comm | 0.0032442 | 0.0032442 | 0.0032442 | 0.0 | 5.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.05 Modify | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.27 Other | | 0.008315 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 40 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088449 -235.28703 -235.28703 -80.365157 -77.223269 -7.3162706 -156.55593 -235.28703 0 1088500 -235.28769 -235.28769 -15.201258 -35.240968 -27.657846 17.295041 -235.28769 0 1088600 -235.28813 -235.28813 8.0140817 13.838869 11.652822 -1.4494457 -235.28813 0 1088700 -235.28827 -235.28827 -10.573205 -9.1358979 -9.6751714 -12.908546 -235.28827 0 1088800 -235.28832 -235.28832 -1.2094875 -3.396377 -2.4643778 2.2322923 -235.28832 0 1088900 -235.28835 -235.28835 2.4267129 4.2303908 3.4902322 -0.44048418 -235.28835 0 1089000 -235.28837 -235.28837 -4.0592974 -3.3136689 -3.6217306 -5.2424928 -235.28837 0 1089100 -235.28838 -235.28838 -1.5282994 -3.7130609 -2.7880142 1.916177 -235.28838 0 1089200 -235.28844 -235.28844 -0.92515153 -0.17421952 -0.51033386 -2.0909012 -235.28844 0 1089300 -235.28845 -235.28845 -0.14087288 -0.071286337 -0.03602036 -0.31531195 -235.28845 0 1089400 -235.28845 -235.28845 -0.12778017 -0.10155042 0.11928747 -0.40107757 -235.28845 0 1089500 -235.28845 -235.28845 0.13825261 0.2278143 -0.026364959 0.21330849 -235.28845 0 1089600 -235.28845 -235.28845 0.020865355 0.00042695382 0.03508272 0.027086392 -235.28845 0 1089700 -235.28845 -235.28845 0.011813791 0.028429172 0.0062476796 0.00076452243 -235.28845 0 1089800 -235.28845 -235.28845 0.014105857 0.0079263947 0.008193025 0.026198151 -235.28845 0 1089809 -235.28845 -235.28845 -0.0086994267 -0.0089819046 -0.011989335 -0.0051270407 -235.28845 0 Loop time of 0.688131 on 1 procs for 1360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.287030888 -235.288454913 -235.288454913 Force two-norm initial, final = 0.382576 3.8067e-05 Force max component initial, final = 0.3357 2.56902e-05 Final line search alpha, max atom move = 1 2.56902e-05 Iterations, force evaluations = 1360 2720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31575 | 0.31575 | 0.31575 | 0.0 | 45.88 Neigh | 0.25566 | 0.25566 | 0.25566 | 0.0 | 37.15 Comm | 0.04469 | 0.04469 | 0.04469 | 0.0 | 6.49 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.03 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.17 Other | | 0.07062 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1260 Dangerous builds = 1113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089809 -235.30832 -235.30832 -107.49475 -83.538393 -14.812284 -224.13356 -235.30832 0 1089900 -235.31009 -235.31009 16.047058 27.654888 22.356138 -1.8698528 -235.31009 0 1090000 -235.31056 -235.31056 -18.032868 -15.490641 -16.527073 -22.080891 -235.31056 0 1090100 -235.31069 -235.31069 -5.3989653 -12.517373 -9.0146381 5.3351149 -235.31069 0 1090200 -235.31076 -235.31076 3.5731336 6.0275903 4.8184124 -0.1266019 -235.31076 0 1090300 -235.31079 -235.31079 -5.9208401 -5.0819067 -5.4507445 -7.2298692 -235.31079 0 1090400 -235.31081 -235.31081 -2.2017431 -5.3504776 -3.7887278 2.5339762 -235.31081 0 1090500 -235.31082 -235.31082 2.2567714 3.8491511 3.0524863 -0.13132315 -235.31082 0 1090600 -235.31092 -235.31092 -1.0946173 -0.15895373 -0.62225337 -2.5026448 -235.31092 0 1090700 -235.31094 -235.31094 -0.046238074 -0.12248454 0.069742828 -0.085972507 -235.31094 0 1090800 -235.31095 -235.31095 -0.01105141 -0.021039555 -0.0023189291 -0.0097957465 -235.31095 0 1090900 -235.31095 -235.31095 -0.026924623 -0.029457616 -0.024696154 -0.026620101 -235.31095 0 1091000 -235.31095 -235.31095 -0.0080638162 -0.01559887 -0.0058379743 -0.002754604 -235.31095 0 1091100 -235.31095 -235.31095 -0.0025127438 -0.006397282 -0.00050337611 -0.00063757331 -235.31095 0 1091140 -235.31095 -235.31095 -0.00098755608 -0.00052444475 -0.0022063471 -0.00023187641 -235.31095 0 Loop time of 0.709853 on 1 procs for 1331 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.308323825 -235.310945335 -235.310945335 Force two-norm initial, final = 0.525691 8.43201e-06 Force max component initial, final = 0.480516 4.72632e-06 Final line search alpha, max atom move = 1 4.72632e-06 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31442 | 0.31442 | 0.31442 | 0.0 | 44.29 Neigh | 0.27707 | 0.27707 | 0.27707 | 0.0 | 39.03 Comm | 0.0458 | 0.0458 | 0.0458 | 0.0 | 6.45 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.03 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.16 Other | | 0.0712 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1322 Dangerous builds = 1171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091140 -235.34167 -235.34167 -59.428636 3.4012349 -20.5727 -161.11444 -235.34167 0 1091200 -235.34273 -235.34273 -5.2345321 -4.1328081 -4.5627504 -7.0080376 -235.34273 0 1091300 -235.34274 -235.34274 -1.8030115 -4.3079322 -3.204691 2.1035888 -235.34274 0 1091400 -235.34276 -235.34276 2.3288116 3.5023936 2.9675835 0.51645768 -235.34276 0 1091500 -235.34279 -235.34279 -1.5126761 -3.407666 -2.5671226 1.4367602 -235.34279 0 1091600 -235.34282 -235.34282 -1.5566692 1.2896036 -3.6038446 -2.3557666 -235.34282 0 1091700 -235.34282 -235.34282 -0.06948391 0.10470729 0.053316764 -0.36647578 -235.34282 0 1091800 -235.34282 -235.34282 0.14056224 0.099780202 0.10762665 0.21427986 -235.34282 0 1091900 -235.34282 -235.34282 -0.0088604029 -0.0097877898 0.00052786152 -0.01732128 -235.34282 0 1092000 -235.34282 -235.34282 -0.0032407394 -0.00045935836 -0.002972744 -0.0062901158 -235.34282 0 1092100 -235.34282 -235.34282 -0.0011820719 -0.005913715 0.00036325332 0.0020042461 -235.34282 0 1092200 -235.34282 -235.34282 0.00081147865 0.0069385422 -0.0048178813 0.00031377508 -235.34282 0 1092300 -235.34282 -235.34282 -1.1730499e-06 -1.3259646e-05 -2.646084e-06 1.2386581e-05 -235.34282 0 1092400 -235.34282 -235.34282 -3.9095523e-08 -1.6139087e-07 -1.8696434e-08 6.2800738e-08 -235.34282 0 1092443 -235.34282 -235.34282 3.0790453e-07 3.7940593e-07 1.2924755e-06 -7.4816785e-07 -235.34282 0 Loop time of 0.495126 on 1 procs for 1303 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 = -235.341668512 -235.342819523 -235.342819523 Force two-norm initial, final = 0.357204 3.31299e-09 Force max component initial, final = 0.345333 2.76968e-09 Final line search alpha, max atom move = 1 2.76968e-09 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27293 | 0.27293 | 0.27293 | 0.0 | 55.12 Neigh | 0.13057 | 0.13057 | 0.13057 | 0.0 | 26.37 Comm | 0.029779 | 0.029779 | 0.029779 | 0.0 | 6.01 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.04 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.20 Other | | 0.06065 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 642 Dangerous builds = 564 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092443 -235.37258 -235.37258 -41.315645 38.625211 -43.142333 -119.42981 -235.37258 0 1092500 -235.37292 -235.37292 -19.722896 -25.440318 -23.492665 -10.235705 -235.37292 0 1092600 -235.37304 -235.37304 -4.8262841 -1.2018 -2.2733459 -11.003706 -235.37304 0 1092700 -235.37307 -235.37307 3.4886792 1.8418051 2.3154449 6.3087877 -235.37307 0 1092800 -235.37309 -235.37309 -3.612373 -3.1192152 -3.228747 -4.4891567 -235.37309 0 1092900 -235.37311 -235.37311 -1.7017482 -3.0363898 -2.4657529 0.39689815 -235.37311 0 1093000 -235.37312 -235.37312 0.18262309 -0.040492753 0.22877516 0.35958685 -235.37312 0 1093100 -235.37312 -235.37312 -0.02647096 -0.017302165 -0.037385775 -0.024724941 -235.37312 0 1093200 -235.37312 -235.37312 -0.0065686295 -0.01607709 -0.0060907679 0.0024619695 -235.37312 0 1093293 -235.37312 -235.37312 0.015064412 0.021673092 0.015690632 0.0078295109 -235.37312 0 Loop time of 0.397999 on 1 procs for 850 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 = -235.372576938 -235.373120972 -235.373120972 Force two-norm initial, final = 0.289424 7.08181e-05 Force max component initial, final = 0.255959 4.64271e-05 Final line search alpha, max atom move = 1 4.64271e-05 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19713 | 0.19713 | 0.19713 | 0.0 | 49.53 Neigh | 0.13121 | 0.13121 | 0.13121 | 0.0 | 32.97 Comm | 0.024783 | 0.024783 | 0.024783 | 0.0 | 6.23 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.18 Other | | 0.04405 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 670 Dangerous builds = 587 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093293 -235.39481 -235.39481 -69.488552 11.572933 -83.223805 -136.81478 -235.39481 0 1093300 -235.39497 -235.39497 -9.1311706 -31.594587 -25.927568 30.128643 -235.39497 0 1093400 -235.39538 -235.39538 2.4708909 1.7811834 3.8375475 1.7939418 -235.39538 0 1093500 -235.39539 -235.39539 1.1515547 1.3138579 1.237741 0.90306518 -235.39539 0 1093600 -235.39539 -235.39539 -0.042605886 -0.036059599 0.0078883191 -0.099646378 -235.39539 0 1093700 -235.39539 -235.39539 -0.0010607605 0.0032823841 0.0020766218 -0.0085412875 -235.39539 0 1093726 -235.39539 -235.39539 -0.0011171834 0.00042997368 4.0141648e-05 -0.0038216654 -235.39539 0 Loop time of 0.129614 on 1 procs for 433 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.394810192 -235.39539241 -235.39539241 Force two-norm initial, final = 0.347828 1.26025e-05 Force max component initial, final = 0.2932 8.19097e-06 Final line search alpha, max atom move = 1 8.19097e-06 Iterations, force evaluations = 433 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088678 | 0.088678 | 0.088678 | 0.0 | 68.42 Neigh | 0.014881 | 0.014881 | 0.014881 | 0.0 | 11.48 Comm | 0.0068924 | 0.0068924 | 0.0068924 | 0.0 | 5.32 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.05 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.24 Other | | 0.01879 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 83 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093726 -235.40769 -235.40769 -107.77776 -34.249956 -107.52834 -181.55497 -235.40769 0 1093800 -235.40863 -235.40863 -2.2263923 -4.6465523 -4.5642449 2.5316202 -235.40863 0 1093900 -235.40864 -235.40864 2.2636405 3.4770253 3.431758 -0.11786177 -235.40864 0 1094000 -235.40865 -235.40865 -3.3851343 -2.8026012 -2.806148 -4.5466536 -235.40865 0 1094100 -235.40866 -235.40866 -1.3358768 -2.8898668 -2.8433638 1.7256 -235.40866 0 1094200 -235.40867 -235.40867 2.6928352 3.3808495 3.3498504 1.3478058 -235.40867 0 1094300 -235.40868 -235.40868 -2.0985856 -1.4415071 -1.4515927 -3.4026571 -235.40868 0 1094400 -235.40873 -235.40873 2.2764562 1.6169877 5.0394751 0.17290579 -235.40873 0 1094500 -235.40874 -235.40874 -0.1929541 0.049442901 -0.14315308 -0.48515213 -235.40874 0 1094600 -235.40874 -235.40874 0.026752019 0.060243695 -0.013534913 0.033547276 -235.40874 0 1094646 -235.40874 -235.40874 0.0016332626 0.0040216419 -0.015101796 0.015979942 -235.40874 0 Loop time of 0.487966 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.407693867 -235.408741277 -235.408741277 Force two-norm initial, final = 0.462825 5.27095e-05 Force max component initial, final = 0.389031 3.42442e-05 Final line search alpha, max atom move = 1 3.42442e-05 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2146 | 0.2146 | 0.2146 | 0.0 | 43.98 Neigh | 0.19304 | 0.19304 | 0.19304 | 0.0 | 39.56 Comm | 0.032045 | 0.032045 | 0.032045 | 0.0 | 6.57 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.15 Other | | 0.04738 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1004 Dangerous builds = 895 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094646 -235.41409 -235.41409 -141.53138 -71.550671 -119.05338 -233.9901 -235.41409 0 1094700 -235.41514 -235.41514 -17.99396 -13.514461 -13.10139 -27.366029 -235.41514 0 1094800 -235.41611 -235.41611 -0.3618953 -4.0845242 -4.325292 7.3241303 -235.41611 0 1094900 -235.41619 -235.41619 -3.9615551 -4.139877 -4.1534082 -3.59138 -235.41619 0 1095000 -235.4162 -235.4162 -2.4295211 -3.2135491 -3.2176567 -0.85735752 -235.4162 0 1095100 -235.41621 -235.41621 -0.32788804 -0.55628855 0.61282925 -1.0402048 -235.41621 0 1095200 -235.41621 -235.41621 -0.020433103 -0.016771942 -0.035370857 -0.0091565086 -235.41621 0 1095300 -235.41621 -235.41621 -0.005832774 -0.013021003 -0.0071047081 0.0026273896 -235.41621 0 1095332 -235.41621 -235.41621 -0.0080334462 -0.00066254995 -0.021667093 -0.0017706958 -235.41621 0 Loop time of 0.271993 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.414091645 -235.416207506 -235.416207506 Force two-norm initial, final = 0.589885 4.66521e-05 Force max component initial, final = 0.501287 4.64101e-05 Final line search alpha, max atom move = 1 4.64101e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14633 | 0.14633 | 0.14633 | 0.0 | 53.80 Neigh | 0.07566 | 0.07566 | 0.07566 | 0.0 | 27.82 Comm | 0.017021 | 0.017021 | 0.017021 | 0.0 | 6.26 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.04 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.19 Other | | 0.03234 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 414 Dangerous builds = 342 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095332 -235.41846 -235.41846 -151.84822 -83.85435 -117.63946 -254.05085 -235.41846 0 1095400 -235.41999 -235.41999 15.015835 51.270108 59.373495 -65.596098 -235.41999 0 1095500 -235.42103 -235.42103 -1.3396314 -3.781085 -4.370038 4.1322288 -235.42103 0 1095600 -235.42114 -235.42114 3.4579208 3.9537587 4.0894174 2.3305862 -235.42114 0 1095700 -235.42117 -235.42117 -3.5647235 -4.1753927 -4.3351135 -2.1836645 -235.42117 0 1095800 -235.42123 -235.42123 0.9488301 0.52791611 0.42399131 1.8945829 -235.42123 0 1095900 -235.42124 -235.42124 -0.31314451 -0.93386135 0.58341704 -0.5889892 -235.42124 0 1096000 -235.42124 -235.42124 -0.0080659554 0.031302543 -0.024411732 -0.031088678 -235.42124 0 1096100 -235.42124 -235.42124 -0.088475542 0.078892459 -0.16260985 -0.18170924 -235.42124 0 1096200 -235.42124 -235.42124 -0.022471064 -0.018263777 -0.048375225 -0.0007741895 -235.42124 0 1096300 -235.42124 -235.42124 -0.014608895 -0.022785752 -0.032071061 0.011030129 -235.42124 0 1096400 -235.42124 -235.42124 -0.00065515759 3.167449e-05 0.0036311764 -0.0056283236 -235.42124 0 1096417 -235.42124 -235.42124 0.00010769335 0.00044067502 0.00014769493 -0.00026528989 -235.42124 0 Loop time of 0.467671 on 1 procs for 1085 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 = -235.418459327 -235.421242115 -235.421242115 Force two-norm initial, final = 0.634418 2.25466e-06 Force max component initial, final = 0.54411 9.43308e-07 Final line search alpha, max atom move = 1 9.43308e-07 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24116 | 0.24116 | 0.24116 | 0.0 | 51.57 Neigh | 0.14211 | 0.14211 | 0.14211 | 0.0 | 30.39 Comm | 0.029591 | 0.029591 | 0.029591 | 0.0 | 6.33 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.05 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.19 Other | | 0.0537 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 762 Dangerous builds = 688 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096417 -235.41792 -235.41792 -106.61235 -52.709795 -108.32741 -158.79985 -235.41792 0 1096500 -235.4186 -235.4186 -8.5852339 -7.8096396 -7.3749182 -10.571144 -235.4186 0 1096600 -235.41863 -235.41863 -2.598087 -4.7705039 -6.2208238 3.1970666 -235.41863 0 1096700 -235.41865 -235.41865 2.207156 3.2628238 3.9771696 -0.6185254 -235.41865 0 1096800 -235.41872 -235.41872 -8.1968002 -9.4605846 -10.852483 -4.2773334 -235.41872 0 1096900 -235.41875 -235.41875 -0.32153412 2.1132391 -3.9344588 0.85661741 -235.41875 0 1097000 -235.41875 -235.41875 -0.018749805 0.053734804 -0.056400184 -0.053584036 -235.41875 0 1097100 -235.41875 -235.41875 -0.61282295 -0.312627 -0.36816679 -1.157675 -235.41875 0 1097200 -235.41875 -235.41875 0.0097656933 0.0050592083 0.0095979451 0.014639926 -235.41875 0 1097300 -235.41875 -235.41875 0.033923365 0.042266242 0.00015605245 0.0593478 -235.41875 0 1097400 -235.41875 -235.41875 0.0069752045 0.011795294 0.0018203555 0.0073099644 -235.41875 0 1097500 -235.41875 -235.41875 -0.0049134446 -0.0055044766 -0.003492624 -0.0057432331 -235.41875 0 1097600 -235.41875 -235.41875 -2.8617706e-05 -5.4227901e-05 -2.0073537e-05 -1.1551682e-05 -235.41875 0 1097700 -235.41875 -235.41875 1.5742056e-07 5.9508192e-08 2.8611918e-07 1.2663432e-07 -235.41875 0 1097717 -235.41875 -235.41875 -1.5047001e-09 -1.0297175e-08 -1.3220756e-10 5.9152827e-09 -235.41875 0 Loop time of 0.497942 on 1 procs for 1300 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.417917684 -235.418750494 -235.418750494 Force two-norm initial, final = 0.43072 4.83112e-11 Force max component initial, final = 0.340006 2.20369e-11 Final line search alpha, max atom move = 1 2.20369e-11 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27386 | 0.27386 | 0.27386 | 0.0 | 55.00 Neigh | 0.13087 | 0.13087 | 0.13087 | 0.0 | 26.28 Comm | 0.030443 | 0.030443 | 0.030443 | 0.0 | 6.11 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.04 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.21 Other | | 0.06156 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 686 Dangerous builds = 603 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097717 -235.40036 -235.40036 -30.46726 -12.593656 -77.884516 -0.92360836 -235.40036 0 1097800 -235.40044 -235.40044 0.12043064 0.3468653 0.073867128 -0.059440501 -235.40044 0 1097900 -235.40044 -235.40044 0.046378058 0.052196544 0.038528566 0.048409065 -235.40044 0 1098000 -235.40044 -235.40044 0.0067970368 -0.008739867 0.0041623337 0.024968644 -235.40044 0 1098100 -235.40044 -235.40044 -0.02902466 -0.011565613 -0.040423071 -0.035085297 -235.40044 0 1098117 -235.40044 -235.40044 -0.021165148 -0.015157839 -0.023482884 -0.024854721 -235.40044 0 Loop time of 0.108005 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 = -235.400359623 -235.400437548 -235.400437548 Force two-norm initial, final = 0.169895 8.31974e-05 Force max component initial, final = 0.166725 5.3195e-05 Final line search alpha, max atom move = 1 5.3195e-05 Iterations, force evaluations = 400 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07762 | 0.07762 | 0.07762 | 0.0 | 71.87 Neigh | 0.0072458 | 0.0072458 | 0.0072458 | 0.0 | 6.71 Comm | 0.0055985 | 0.0055985 | 0.0055985 | 0.0 | 5.18 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.09 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.28 Other | | 0.01714 | | | 15.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098117 -235.36491 -235.36491 62.046696 27.780484 -19.818602 178.17821 -235.36491 0 1098200 -235.36682 -235.36682 -38.140992 -37.735621 -37.778063 -38.909292 -235.36682 0 1098300 -235.3669 -235.3669 4.4142899 1.5653542 6.815551 4.8619645 -235.3669 0 1098400 -235.3669 -235.3669 -0.050904963 0.13216148 -0.18087959 -0.10399678 -235.3669 0 1098500 -235.3669 -235.3669 0.077569852 0.13751829 0.0014995049 0.093691764 -235.3669 0 1098600 -235.3669 -235.3669 0.0074064352 -0.0023020424 0.019093168 0.0054281801 -235.3669 0 1098700 -235.3669 -235.3669 0.025854666 0.017368279 -0.011350658 0.071546376 -235.3669 0 1098800 -235.3669 -235.3669 0.020601929 0.0024517801 0.02487576 0.034478248 -235.3669 0 1098900 -235.3669 -235.3669 0.015861812 0.017528147 0.0072860023 0.022771287 -235.3669 0 1099000 -235.3669 -235.3669 0.0039879854 0.0067078516 0.0064931138 -0.0012370094 -235.3669 0 1099100 -235.3669 -235.3669 0.0034640604 0.0031143916 0.0047281735 0.0025496162 -235.3669 0 1099106 -235.3669 -235.3669 0.0024936817 0.001082688 0.0012628892 0.0051354678 -235.3669 0 Loop time of 0.298348 on 1 procs for 989 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 = -235.364910009 -235.366903397 -235.366903397 Force two-norm initial, final = 0.400325 1.28948e-05 Force max component initial, final = 0.381394 1.09885e-05 Final line search alpha, max atom move = 1 1.09885e-05 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20252 | 0.20252 | 0.20252 | 0.0 | 67.88 Neigh | 0.03344 | 0.03344 | 0.03344 | 0.0 | 11.21 Comm | 0.016155 | 0.016155 | 0.016155 | 0.0 | 5.41 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.05 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.27 Other | | 0.04529 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 180 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099106 -235.32449 -235.32449 197.13714 105.34136 94.504152 391.5659 -235.32449 0 1099200 -235.3311 -235.3311 -24.995023 -23.498068 -21.98909 -29.497911 -235.3311 0 1099300 -235.33145 -235.33145 -10.910861 -17 -24.724883 8.9923007 -235.33145 0 1099400 -235.33167 -235.33167 7.7194951 9.8258636 12.499303 0.8333191 -235.33167 0 1099500 -235.33182 -235.33182 -13.062134 -12.22607 -11.477523 -15.482811 -235.33182 0 1099600 -235.33192 -235.33192 -6.4066432 -10.028421 -14.391591 5.2000821 -235.33192 0 1099700 -235.332 -235.332 4.8506696 6.2322927 7.9155783 0.40413776 -235.332 0 1099800 -235.33207 -235.33207 -8.9447985 -8.3567309 -7.8516603 -10.626004 -235.33207 0 1099900 -235.33212 -235.33212 -4.595104 -7.2082219 -10.283938 3.706848 -235.33212 0 1100000 -235.33216 -235.33216 3.5877228 4.6318021 5.8801851 0.25118112 -235.33216 0 1100100 -235.3322 -235.3322 -6.909049 -6.4480228 -6.0599349 -8.2191893 -235.3322 0 1100200 -235.33223 -235.33223 -3.63352 -5.7077187 -8.1178065 2.9249653 -235.33223 0 1100300 -235.33226 -235.33226 2.8832573 3.7342494 4.74178 0.17374246 -235.33226 0 1100400 -235.33228 -235.33228 -5.5955116 -5.2017625 -4.8672039 -6.7175683 -235.33228 0 1100500 -235.3323 -235.3323 -2.6598128 -4.3133807 -6.2177682 2.5517104 -235.3323 0 1100600 -235.33232 -235.33232 2.4297702 3.2230842 4.1532932 -0.087066938 -235.33232 0 1100700 -235.33234 -235.33234 -4.6729742 -4.3010144 -3.9759304 -5.7419777 -235.33234 0 1100800 -235.33236 -235.33236 -2.0488438 -3.4093094 -4.9651659 2.2279439 -235.33236 0 1100900 -235.33237 -235.33237 2.1829238 2.9201945 3.7797979 -0.15122096 -235.33237 0 1101000 -235.33238 -235.33238 -4.0377125 -3.680979 -3.3623393 -5.0698191 -235.33238 0 1101100 -235.3324 -235.3324 -1.815412 -3.0158065 -4.3847367 1.9543074 -235.3324 0 1101200 -235.33241 -235.33241 2.2335473 2.8609317 3.5979971 0.24171323 -235.33241 0 1101300 -235.33242 -235.33242 -3.4433095 -3.0970932 -2.7794943 -4.4533409 -235.33242 0 1101400 -235.33243 -235.33243 -1.5382342 -2.6335222 -3.878405 1.8972245 -235.33243 0 1101500 -235.33244 -235.33244 2.3468429 2.8898599 3.5348256 0.61584311 -235.33244 0 1101600 -235.33245 -235.33245 -3.0208393 -2.6659264 -2.3312038 -4.0653877 -235.33245 0 1101700 -235.33245 -235.33245 -1.4039453 -2.3970436 -3.5244343 1.709642 -235.33245 0 1101800 -235.33246 -235.33246 2.5722383 3.0406025 3.6066211 1.0694912 -235.33246 0 1101900 -235.33247 -235.33247 -2.7975935 -2.402237 -2.0189992 -3.9715444 -235.33247 0 1102000 -235.33248 -235.33248 -1.3518846 -2.24926 -3.2683955 1.4620016 -235.33248 0 1102100 -235.33249 -235.33249 3.0002317 3.3774248 3.8502592 1.7730112 -235.33249 0 1102200 -235.33249 -235.33249 -2.6804815 -2.1925266 -1.7051095 -4.1438085 -235.33249 0 1102300 -235.33258 -235.33258 -4.2567273 -4.9474578 -5.7984758 -2.0242482 -235.33258 0 1102400 -235.33266 -235.33266 1.0502146 0.89060422 0.72272174 1.5373178 -235.33266 0 1102500 -235.33267 -235.33267 0.12922179 0.20891287 0.34937014 -0.17061764 -235.33267 0 1102600 -235.33267 -235.33267 -0.24142304 -0.44878562 0.18485541 -0.4603389 -235.33267 0 1102700 -235.33267 -235.33267 0.0081942911 0.0086379475 0.006403392 0.0095415339 -235.33267 0 1102800 -235.33267 -235.33267 0.0002500305 0.0026601391 0.00097562281 -0.0028856704 -235.33267 0 1102900 -235.33267 -235.33267 -0.00013122853 0.00020237139 -0.0013479928 0.00075193588 -235.33267 0 1103000 -235.33267 -235.33267 0.00015791926 0.00020875598 3.788576e-05 0.00022711603 -235.33267 0 1103023 -235.33267 -235.33267 -0.00037213798 -0.00020248976 -0.0003832569 -0.00053066729 -235.33267 0 Loop time of 2.34335 on 1 procs for 3917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.324494352 -235.332666927 -235.332666927 Force two-norm initial, final = 0.908474 1.47571e-06 Force max component initial, final = 0.838277 1.13567e-06 Final line search alpha, max atom move = 1 1.13567e-06 Iterations, force evaluations = 3917 7834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9084 | 0.9084 | 0.9084 | 0.0 | 38.77 Neigh | 1.062 | 1.062 | 1.062 | 0.0 | 45.32 Comm | 0.1609 | 0.1609 | 0.1609 | 0.0 | 6.87 Output | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.03 Modify | 0.0032854 | 0.0032854 | 0.0032854 | 0.0 | 0.14 Other | | 0.2082 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 5388 Dangerous builds = 4827 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103023 -235.30105 -235.30105 254.76622 131.97281 178.17961 454.14624 -235.30105 0 1103100 -235.30811 -235.30811 -6.7336114 14.879687 -18.357198 -16.723323 -235.30811 0 1103200 -235.30849 -235.30849 11.099427 5.6419579 2.2608676 25.395454 -235.30849 0 1103300 -235.3087 -235.3087 -17.111547 -20.262985 -22.398658 -8.6729971 -235.3087 0 1103400 -235.30884 -235.30884 -5.657786 -2.5515685 -0.70967709 -13.712112 -235.30884 0 1103500 -235.30895 -235.30895 6.6664054 3.3192081 1.3572011 15.322807 -235.30895 0 1103600 -235.30903 -235.30903 -11.164633 -13.245946 -14.605004 -5.6429499 -235.30903 0 1103700 -235.30909 -235.30909 -3.9614415 -1.7901727 -0.5479883 -9.5461636 -235.30909 0 1103800 -235.30914 -235.30914 4.8279603 2.4058577 1.0281613 11.049862 -235.30914 0 1103900 -235.30919 -235.30919 -8.3750949 -9.9431717 -10.948051 -4.2340616 -235.30919 0 1104000 -235.30922 -235.30922 -3.1114924 -1.4096887 -0.45198946 -7.472799 -235.30922 0 1104100 -235.30926 -235.30926 3.8571102 1.9409082 0.865678 8.7647443 -235.30926 0 1104200 -235.30928 -235.30928 -6.667999 -7.8997819 -8.6838293 -3.4203857 -235.30928 0 1104300 -235.30931 -235.30931 -2.7000295 -1.2069964 -0.3732533 -6.5198388 -235.30931 0 1104400 -235.30933 -235.30933 3.5349329 2.110711 1.324206 7.1698817 -235.30933 0 1104500 -235.30935 -235.30935 -5.4432296 -6.4050821 -7.0168774 -2.9077293 -235.30935 0 1104600 -235.30937 -235.30937 -2.4247462 -1.0521224 -0.28913283 -5.9329835 -235.30937 0 1104700 -235.30938 -235.30938 3.1997029 2.066711 1.4483906 6.0840069 -235.30938 0 1104800 -235.3094 -235.3094 -4.6497884 -5.4510551 -5.9600586 -2.5382515 -235.3094 0 1104900 -235.30941 -235.30941 -2.005961 -0.77986259 -0.099679271 -5.1383411 -235.30941 0 1105000 -235.30943 -235.30943 2.8759134 1.8436471 1.2826052 5.501488 -235.30943 0 1105100 -235.30944 -235.30944 -4.0618801 -4.7760693 -5.2274728 -2.182098 -235.30944 0 1105200 -235.30945 -235.30945 -1.6404249 -0.53740295 0.074032405 -4.4579042 -235.30945 0 1105300 -235.30946 -235.30946 2.8123115 1.9000576 1.408884 5.1279929 -235.30946 0 1105400 -235.30947 -235.30947 -3.4509825 -4.1292921 -4.5524576 -1.6711979 -235.30947 0 1105500 -235.30948 -235.30948 -1.3692929 -0.33307052 0.24149435 -4.0163024 -235.30948 0 1105600 -235.30949 -235.30949 2.6913678 1.8624156 1.4188594 4.7928283 -235.30949 0 1105700 -235.30949 -235.30949 -2.9232692 -3.553494 -3.9429085 -1.2734052 -235.30949 0 1105800 -235.3095 -235.3095 -1.1113322 -0.10305816 0.45712438 -3.6880629 -235.3095 0 1105900 -235.30951 -235.30951 2.4849167 1.6975347 1.276546 4.4806694 -235.30951 0 1106000 -235.30952 -235.30952 -2.4713153 -3.0452972 -3.3973648 -0.97128375 -235.30952 0 1106100 -235.30953 -235.30953 -0.87169781 0.17526283 0.7589411 -3.5492974 -235.30953 0 1106200 -235.30953 -235.30953 3.839664 3.4985257 3.3454196 4.6750466 -235.30953 0 1106300 -235.3097 -235.3097 -0.35175599 0.96693748 -1.1163916 -0.90581386 -235.3097 0 1106400 -235.30971 -235.30971 -0.71453935 0.23565956 -1.6870455 -0.69223212 -235.30971 0 1106500 -235.30971 -235.30971 0.073910633 0.039348278 0.0056000212 0.1767836 -235.30971 0 1106600 -235.30971 -235.30971 -0.038364049 -0.077524461 -0.030701104 -0.0068665817 -235.30971 0 1106700 -235.30971 -235.30971 0.048562134 0.05757972 0.035152838 0.052953845 -235.30971 0 1106745 -235.30971 -235.30971 0.0020682486 -0.0028992134 -0.00445773 0.013561689 -235.30971 0 Loop time of 2.20625 on 1 procs for 3722 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 = -235.301051183 -235.309708721 -235.309708721 Force two-norm initial, final = 1.09738 3.64335e-05 Force max component initial, final = 0.972784 2.90425e-05 Final line search alpha, max atom move = 1 2.90425e-05 Iterations, force evaluations = 3722 7444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85939 | 0.85939 | 0.85939 | 0.0 | 38.95 Neigh | 0.995 | 0.995 | 0.995 | 0.0 | 45.10 Comm | 0.15295 | 0.15295 | 0.15295 | 0.0 | 6.93 Output | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.03 Modify | 0.0031431 | 0.0031431 | 0.0031431 | 0.0 | 0.14 Other | | 0.1951 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 5249 Dangerous builds = 4701 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106745 -235.28666 -235.28666 212.50712 115.5177 164.88965 357.11401 -235.28666 0 1106800 -235.28975 -235.28975 -64.378601 -63.686817 -72.255512 -57.193474 -235.28975 0 1106900 -235.2899 -235.2899 -35.46704 -37.019682 -34.442139 -34.939299 -235.2899 0 1107000 -235.28992 -235.28992 0.1925667 0.039046943 0.46989938 0.068753767 -235.28992 0 1107100 -235.28992 -235.28992 0.094739612 0.11179681 0.04583055 0.12659148 -235.28992 0 1107200 -235.28992 -235.28992 -0.023576617 -0.047713757 -0.044469432 0.021453338 -235.28992 0 1107300 -235.28992 -235.28992 -0.021117975 -0.004186561 -0.054852904 -0.00431446 -235.28992 0 1107400 -235.28992 -235.28992 -0.008803747 -0.00028547152 -0.0014132265 -0.024712543 -235.28992 0 1107500 -235.28992 -235.28992 -0.0095857037 0.0055966825 -0.014730789 -0.019623005 -235.28992 0 1107600 -235.28992 -235.28992 0.0015722484 0.00052617399 0.004987331 -0.00079675985 -235.28992 0 1107700 -235.28992 -235.28992 -0.00025546439 -0.002124285 0.00028966067 0.0010682312 -235.28992 0 1107800 -235.28992 -235.28992 0.0012545224 0.00070595106 0.0002501228 0.0028074933 -235.28992 0 1107900 -235.28992 -235.28992 -0.0004262637 -0.00050638188 -0.00059308087 -0.00017932834 -235.28992 0 1107975 -235.28992 -235.28992 5.8199004e-05 8.4958558e-05 7.9412489e-05 1.0225966e-05 -235.28992 0 Loop time of 0.358492 on 1 procs for 1230 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 = -235.286661394 -235.289922071 -235.289922071 Force two-norm initial, final = 0.886845 2.53455e-07 Force max component initial, final = 0.765402 1.82214e-07 Final line search alpha, max atom move = 1 1.82214e-07 Iterations, force evaluations = 1230 2459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25293 | 0.25293 | 0.25293 | 0.0 | 70.55 Neigh | 0.029191 | 0.029191 | 0.029191 | 0.0 | 8.14 Comm | 0.018991 | 0.018991 | 0.018991 | 0.0 | 5.30 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.05 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.28 Other | | 0.05621 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 167 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 : 1107975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107975 -235.2616 -235.2616 185.96648 98.707732 146.7921 312.3996 -235.2616 0 1108000 -235.26323 -235.26323 -4.7451328 -11.398269 -12.313161 9.4760314 -235.26323 0 1108100 -235.26333 -235.26333 4.4592657 7.1787891 7.4184914 -1.2194836 -235.26333 0 1108200 -235.26339 -235.26339 -8.2972807 -7.4682925 -7.4121201 -10.01143 -235.26339 0 1108300 -235.26343 -235.26343 -3.0128909 -6.1723754 -6.4511667 3.5848693 -235.26343 0 1108400 -235.26361 -235.26361 -2.7061186 -2.960213 -2.9828605 -2.1752824 -235.26361 0 1108500 -235.26364 -235.26364 -2.6879996 -2.6161879 -2.2799967 -3.1678144 -235.26364 0 1108600 -235.26365 -235.26365 1.0159521 1.4861909 1.3226904 0.23897496 -235.26365 0 1108700 -235.26366 -235.26366 0.038702689 0.084578782 0.050391006 -0.01886172 -235.26366 0 1108800 -235.26366 -235.26366 0.018675371 0.01137659 0.011300001 0.033349522 -235.26366 0 1108900 -235.26366 -235.26366 0.034393944 0.026472079 0.014653096 0.062056657 -235.26366 0 1109000 -235.26366 -235.26366 0.064106541 0.035212598 0.025308364 0.13179866 -235.26366 0 1109100 -235.26366 -235.26366 0.030838675 0.023965384 0.038516142 0.030034499 -235.26366 0 1109200 -235.26366 -235.26366 0.0047791914 0.0045122905 0.0057834532 0.0040418306 -235.26366 0 1109300 -235.26366 -235.26366 0.0010424683 0.00058657309 0.00080195457 0.0017388773 -235.26366 0 1109387 -235.26366 -235.26366 1.5028959e-05 4.0058151e-06 9.404827e-06 3.1676234e-05 -235.26366 0 Loop time of 0.540868 on 1 procs for 1412 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.26160015 -235.263655681 -235.263655681 Force two-norm initial, final = 0.775378 3.71113e-07 Force max component initial, final = 0.669809 1.02309e-07 Final line search alpha, max atom move = 0.5 5.11544e-08 Iterations, force evaluations = 1412 2823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28982 | 0.28982 | 0.28982 | 0.0 | 53.58 Neigh | 0.15208 | 0.15208 | 0.15208 | 0.0 | 28.12 Comm | 0.03345 | 0.03345 | 0.03345 | 0.0 | 6.18 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.04 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.21 Other | | 0.0642 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 812 Dangerous builds = 706 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109387 -235.22988 -235.22988 205.40766 105.03395 156.24792 354.94111 -235.22988 0 1109400 -235.23206 -235.23206 6.0542244 14.781909 -8.5697507 11.950515 -235.23206 0 1109500 -235.23243 -235.23243 -3.2180021 -6.8281061 -6.5528638 3.7269635 -235.23243 0 1109600 -235.23246 -235.23246 2.6242611 4.4044146 4.2690992 -0.80073058 -235.23246 0 1109700 -235.23248 -235.23248 -5.2746245 -4.6242368 -4.6737738 -6.525863 -235.23248 0 1109800 -235.2325 -235.2325 -2.0315443 -4.3655735 -4.1869015 2.457842 -235.2325 0 1109900 -235.23251 -235.23251 2.3915141 3.6962198 3.5961796 -0.11785715 -235.23251 0 1110000 -235.23253 -235.23253 -3.9665292 -3.3659943 -3.4122751 -5.1213182 -235.23253 0 1110100 -235.23254 -235.23254 -1.7223527 -3.6296165 -3.4835653 1.9461239 -235.23254 0 1110200 -235.23255 -235.23255 2.4708309 3.4191464 3.3464527 0.64689366 -235.23255 0 1110300 -235.23256 -235.23256 -3.0454757 -2.428717 -2.4763288 -4.2313813 -235.23256 0 1110400 -235.23257 -235.23257 -1.4360267 -3.0108693 -2.8902411 1.5930301 -235.23257 0 1110500 -235.23257 -235.23257 2.8895287 3.5599745 3.5086976 1.599914 -235.23257 0 1110600 -235.23258 -235.23258 -2.7638683 -1.9570712 -2.0193325 -4.3152011 -235.23258 0 1110700 -235.23259 -235.23259 -1.354704 -2.6820953 -2.5804532 1.1984367 -235.23259 0 1110800 -235.23267 -235.23267 -2.1054675 1.0868998 0.83473472 -8.238037 -235.23267 0 1110900 -235.23269 -235.23269 -1.2876347 -1.4066149 -2.1869808 -0.26930856 -235.23269 0 1111000 -235.23269 -235.23269 -0.023398977 -0.14345322 0.072078811 0.0011774806 -235.23269 0 1111100 -235.23269 -235.23269 -0.036188627 -0.075994718 0.0098573398 -0.042428502 -235.23269 0 1111200 -235.23269 -235.23269 0.025594384 0.037256786 0.034708749 0.0048176173 -235.23269 0 1111278 -235.23269 -235.23269 0.005081646 0.0084985437 0.011105104 -0.0043587095 -235.23269 0 Loop time of 1.01861 on 1 procs for 1891 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.229881276 -235.232693698 -235.232693698 Force two-norm initial, final = 0.86884 3.29864e-05 Force max component initial, final = 0.761249 2.38223e-05 Final line search alpha, max atom move = 1 2.38223e-05 Iterations, force evaluations = 1891 3781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42334 | 0.42334 | 0.42334 | 0.0 | 41.56 Neigh | 0.43124 | 0.43124 | 0.43124 | 0.0 | 42.34 Comm | 0.068286 | 0.068286 | 0.068286 | 0.0 | 6.70 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.03 Modify | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 0.15 Other | | 0.09394 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 2340 Dangerous builds = 2076 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111278 -235.22228 -235.22228 79.429201 61.462591 42.046129 134.77888 -235.22228 0 1111300 -235.22264 -235.22264 4.942339 2.6458649 -2.1948975 14.37605 -235.22264 0 1111400 -235.22266 -235.22266 -4.3853124 -5.4017966 -5.3688738 -2.3852669 -235.22266 0 1111500 -235.22267 -235.22267 -1.3360422 0.037113642 -0.028806557 -4.0164335 -235.22267 0 1111600 -235.22268 -235.22268 2.2395401 1.2387567 1.2882153 4.1916483 -235.22268 0 1111700 -235.22272 -235.22272 -1.0824121 -1.8115726 -1.7825846 0.34692102 -235.22272 0 1111800 -235.22272 -235.22272 -0.12704773 -0.066309774 -0.15962697 -0.15520645 -235.22272 0 1111900 -235.22272 -235.22272 0.11938252 -0.04780988 0.19371915 0.2122383 -235.22272 0 1112000 -235.22272 -235.22272 0.0066145979 0.0095765555 0.0089838687 0.0012833696 -235.22272 0 1112100 -235.22272 -235.22272 -0.0064977588 -0.0083879384 -0.0078943794 -0.0032109586 -235.22272 0 1112200 -235.22272 -235.22272 0.0032320533 0.0043855386 0.0035599549 0.0017506663 -235.22272 0 1112300 -235.22272 -235.22272 -0.0049934679 -0.0053970506 -0.0067408595 -0.0028424936 -235.22272 0 1112400 -235.22272 -235.22272 -0.00042336682 -0.00063932696 -0.00034201384 -0.00028875965 -235.22272 0 1112486 -235.22272 -235.22272 6.07899e-05 -5.7505836e-05 -8.2150976e-05 0.00032202651 -235.22272 0 Loop time of 0.436186 on 1 procs for 1208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.222283181 -235.222721182 -235.222721182 Force two-norm initial, final = 0.333127 7.33316e-07 Force max component initial, final = 0.289159 6.90847e-07 Final line search alpha, max atom move = 1 6.90847e-07 Iterations, force evaluations = 1208 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24349 | 0.24349 | 0.24349 | 0.0 | 55.82 Neigh | 0.11237 | 0.11237 | 0.11237 | 0.0 | 25.76 Comm | 0.026361 | 0.026361 | 0.026361 | 0.0 | 6.04 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.21 Other | | 0.05291 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 638 Dangerous builds = 560 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112486 -235.19352 -235.19352 293.87727 188.4556 204.68439 488.4918 -235.19352 0 1112500 -235.19879 -235.19879 -11.539626 2.5646209 -29.999284 -7.1842147 -235.19879 0 1112600 -235.19914 -235.19914 -10.632324 -9.4735775 -9.6449455 -12.778449 -235.19914 0 1112700 -235.19921 -235.19921 -4.2043837 -8.9134306 -8.3772124 4.6774919 -235.19921 0 1112800 -235.19926 -235.19926 3.6827973 6.0393495 5.7737723 -0.76472995 -235.19926 0 1112900 -235.19936 -235.19936 -6.2024493 -5.4794847 -5.5817988 -7.5460645 -235.19936 0 1113000 -235.19938 -235.19938 -2.4033801 -5.2325079 -4.916475 2.9388426 -235.19938 0 1113100 -235.1994 -235.1994 2.4124532 4.0569829 3.8747575 -0.6943809 -235.1994 0 1113200 -235.19961 -235.19961 7.7695558 10.893533 8.4709448 3.9441895 -235.19961 0 1113300 -235.19968 -235.19968 -1.7749848 2.8016719 -5.1763749 -2.9502515 -235.19968 0 1113400 -235.1997 -235.1997 -1.2534947 -0.34124897 -0.41106174 -3.0081735 -235.1997 0 1113500 -235.1997 -235.1997 -0.005211106 0.020576853 0.0018304665 -0.038040637 -235.1997 0 1113581 -235.1997 -235.1997 -0.0026650999 -0.0077858147 0.0064751116 -0.0066845968 -235.1997 0 Loop time of 0.562923 on 1 procs for 1095 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 = -235.19351814 -235.199701697 -235.199701697 Force two-norm initial, final = 1.21719 3.63668e-05 Force max component initial, final = 1.04816 1.67151e-05 Final line search alpha, max atom move = 1 1.67151e-05 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23883 | 0.23883 | 0.23883 | 0.0 | 42.43 Neigh | 0.23367 | 0.23367 | 0.23367 | 0.0 | 41.51 Comm | 0.037731 | 0.037731 | 0.037731 | 0.0 | 6.70 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.15 Other | | 0.05167 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1282 Dangerous builds = 1125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113581 -235.187 -235.187 328.02125 245.53907 222.24152 516.28316 -235.187 0 1113600 -235.19252 -235.19252 -38.466271 -48.74525 -48.771875 -17.881689 -235.19252 0 1113700 -235.19277 -235.19277 -7.8820814 -2.3452941 -2.4753268 -18.825623 -235.19277 0 1113800 -235.19291 -235.19291 8.5168094 4.336606 4.4278894 16.785933 -235.19291 0 1113900 -235.193 -235.193 -11.28137 -14.039351 -14.02745 -5.777309 -235.193 0 1114000 -235.19307 -235.19307 -4.6443549 -1.4376089 -1.5002318 -10.995224 -235.19307 0 1114100 -235.19312 -235.19312 5.3936529 2.7424594 2.7958079 10.642691 -235.19312 0 1114200 -235.19316 -235.19316 -7.6398502 -9.5097542 -9.5023937 -3.9074027 -235.19316 0 1114300 -235.19319 -235.19319 -3.3674041 -1.0657448 -1.1100772 -7.9263905 -235.19319 0 1114400 -235.19322 -235.19322 4.1113673 2.1956245 2.2331591 7.9053183 -235.19322 0 1114500 -235.19324 -235.19324 -5.7391966 -7.1038245 -7.1004424 -3.0133228 -235.19324 0 1114600 -235.19326 -235.19326 -2.6214984 -0.71952023 -0.7534973 -6.3914778 -235.19326 0 1114700 -235.19327 -235.19327 3.3759681 1.873528 1.9021677 6.3522087 -235.19327 0 1114800 -235.19329 -235.19329 -4.6061647 -5.7030172 -5.7009307 -2.4145461 -235.19329 0 1114900 -235.1933 -235.1933 -1.8774546 -0.30927574 -0.33539102 -4.9876969 -235.1933 0 1115000 -235.19332 -235.19332 2.9305599 1.6171007 1.6414217 5.5331574 -235.19332 0 1115100 -235.19333 -235.19333 -3.7256907 -4.6901765 -4.6879022 -1.7989934 -235.19333 0 1115200 -235.19334 -235.19334 -1.4047642 -0.025524019 -0.047124316 -4.1416441 -235.19334 0 1115300 -235.19335 -235.19335 2.8039621 1.6780462 1.6992285 5.0346118 -235.19335 0 1115400 -235.19335 -235.19335 -2.9108031 -3.7972814 -3.7941253 -1.1410027 -235.19335 0 1115500 -235.19336 -235.19336 -1.0486961 0.29427506 0.27463616 -3.7149996 -235.19336 0 1115600 -235.19337 -235.19337 2.3403902 1.2923968 1.3111108 4.417663 -235.19337 0 1115700 -235.19338 -235.19338 -2.0815968 -8.4615675 -8.3897696 10.606547 -235.19338 0 1115800 -235.19351 -235.19351 2.2940708 1.82189 1.8243584 3.2359639 -235.19351 0 1115900 -235.19353 -235.19353 -0.077518693 -0.20233287 0.032379485 -0.062602692 -235.19353 0 1116000 -235.19353 -235.19353 -0.028420046 -0.009217977 -0.019251172 -0.056790988 -235.19353 0 1116100 -235.19353 -235.19353 -0.032733171 -0.040972198 -0.019679316 -0.037547999 -235.19353 0 1116200 -235.19353 -235.19353 -0.00046553546 0.018503228 -0.022193043 0.0022932079 -235.19353 0 1116300 -235.19353 -235.19353 0.0015094772 0.014117141 -0.004938125 -0.0046505838 -235.19353 0 1116400 -235.19353 -235.19353 0.0045703177 0.0014835651 0.0061021122 0.006125276 -235.19353 0 1116431 -235.19353 -235.19353 7.4985893e-05 0.00032492874 0.00036173834 -0.0004617094 -235.19353 0 Loop time of 1.69244 on 1 procs for 2850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.186998824 -235.193530746 -235.193530746 Force two-norm initial, final = 1.32772 2.64486e-06 Force max component initial, final = 1.10833 9.91059e-07 Final line search alpha, max atom move = 1 9.91059e-07 Iterations, force evaluations = 2850 5700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66743 | 0.66743 | 0.66743 | 0.0 | 39.44 Neigh | 0.7557 | 0.7557 | 0.7557 | 0.0 | 44.65 Comm | 0.11482 | 0.11482 | 0.11482 | 0.0 | 6.78 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.03 Modify | 0.0023899 | 0.0023899 | 0.0023899 | 0.0 | 0.14 Other | | 0.1516 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 3736 Dangerous builds = 3370 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116431 -235.19377 -235.19377 244.90328 189.16052 197.3615 348.18782 -235.19377 0 1116500 -235.19542 -235.19542 7.4144378 3.983599 3.9623814 14.297333 -235.19542 0 1116600 -235.19548 -235.19548 -8.8202312 -10.952781 -10.956115 -4.5517974 -235.19548 0 1116700 -235.19552 -235.19552 -3.6160486 -1.1856431 -1.1722479 -8.4902549 -235.19552 0 1116800 -235.19555 -235.19555 4.1079669 2.3648253 2.3549538 7.6041215 -235.19555 0 1116900 -235.19557 -235.19557 -5.1695049 -6.3809781 -6.382434 -2.7451026 -235.19557 0 1117000 -235.19558 -235.19558 -2.0278201 -0.39782384 -0.38947786 -5.2961586 -235.19558 0 1117100 -235.19559 -235.19559 2.954196 1.6850329 1.6780386 5.4995164 -235.19559 0 1117200 -235.1956 -235.1956 -3.3864726 -4.302802 -4.3041635 -1.5524524 -235.1956 0 1117300 -235.19561 -235.19561 -1.12867 0.20291775 0.20917515 -3.7981028 -235.19561 0 1117400 -235.19562 -235.19562 2.4409349 1.4003623 1.3946813 4.5277612 -235.19562 0 1117500 -235.19563 -235.19563 -2.4930896 -3.1762703 -3.1772636 -1.1257349 -235.19563 0 1117600 -235.19571 -235.19571 -3.1805747 -2.7405292 -3.7869657 -3.0142294 -235.19571 0 1117700 -235.19572 -235.19572 -0.0184316 0.04074862 0.0050837368 -0.10112716 -235.19572 0 1117800 -235.19572 -235.19572 0.031168799 0.020786274 0.0074293937 0.065290729 -235.19572 0 1117900 -235.19572 -235.19572 0.15179905 0.13161715 0.14722575 0.17655424 -235.19572 0 1118000 -235.19572 -235.19572 2.4745113e-06 4.5757588e-06 -4.1762983e-05 4.4610758e-05 -235.19572 0 1118100 -235.19572 -235.19572 -3.4645256e-07 -2.8898237e-06 1.1425439e-06 7.0792213e-07 -235.19572 0 1118191 -235.19572 -235.19572 -1.0239772e-09 -2.3494637e-09 -2.8394073e-10 -4.3852717e-10 -235.19572 0 Loop time of 0.927663 on 1 procs for 1760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.19377281 -235.195721108 -235.195721108 Force two-norm initial, final = 0.955253 1.65484e-10 Force max component initial, final = 0.74783 3.79466e-11 Final line search alpha, max atom move = 0.5 1.89733e-11 Iterations, force evaluations = 1760 3520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40838 | 0.40838 | 0.40838 | 0.0 | 44.02 Neigh | 0.36541 | 0.36541 | 0.36541 | 0.0 | 39.39 Comm | 0.060549 | 0.060549 | 0.060549 | 0.0 | 6.53 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.03 Modify | 0.0015309 | 0.0015309 | 0.0015309 | 0.0 | 0.17 Other | | 0.09152 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1873 Dangerous builds = 1685 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118191 -235.19697 -235.19697 215.95291 172.9806 177.50936 297.36876 -235.19697 0 1118200 -235.19797 -235.19797 -4.7771967 -7.777788 -4.0705636 -2.4832384 -235.19797 0 1118300 -235.19816 -235.19816 -1.9540539 -4.1645026 -4.1357743 2.4381151 -235.19816 0 1118400 -235.19817 -235.19817 2.4810127 3.5473267 3.5316894 0.36402209 -235.19817 0 1118500 -235.19818 -235.19818 -3.2266286 -2.6667036 -2.6668692 -4.3463129 -235.19818 0 1118600 -235.19825 -235.19825 4.274213 6.993567 6.9049446 -1.0758728 -235.19825 0 1118700 -235.19827 -235.19827 -0.68448871 -1.1801037 -1.0140375 0.14067507 -235.19827 0 1118800 -235.19828 -235.19828 -0.9177521 -0.63400349 -1.3650761 -0.75417668 -235.19828 0 1118900 -235.19828 -235.19828 0.0035368144 0.005337331 0.0043405953 0.00093251687 -235.19828 0 1118961 -235.19828 -235.19828 -0.0036507234 -0.0020419064 -0.0045817029 -0.004328561 -235.19828 0 Loop time of 0.397561 on 1 procs for 770 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196969383 -235.19827747 -235.19827747 Force two-norm initial, final = 0.835149 1.48722e-05 Force max component initial, final = 0.638888 9.84571e-06 Final line search alpha, max atom move = 1 9.84571e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18214 | 0.18214 | 0.18214 | 0.0 | 45.82 Neigh | 0.15346 | 0.15346 | 0.15346 | 0.0 | 38.60 Comm | 0.023571 | 0.023571 | 0.023571 | 0.0 | 5.93 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.15 Other | | 0.03768 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 698 Dangerous builds = 604 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118961 -235.19953 -235.19953 168.64252 137.59384 137.71153 230.6222 -235.19953 0 1119000 -235.20023 -235.20023 -13.906988 -16.442577 -15.504453 -9.7739333 -235.20023 0 1119100 -235.20028 -235.20028 -1.7371943 -1.8228845 -1.8179541 -1.5707442 -235.20028 0 1119200 -235.20029 -235.20029 1.1163762 -0.028777759 1.5190135 1.8588928 -235.20029 0 1119300 -235.2003 -235.2003 -0.38504446 -0.08101913 -0.62843271 -0.44568155 -235.2003 0 1119400 -235.2003 -235.2003 -0.034325222 -0.058501195 0.042002388 -0.086476861 -235.2003 0 1119500 -235.2003 -235.2003 -0.10081348 -0.082204154 -0.22826356 0.0080272646 -235.2003 0 1119600 -235.2003 -235.2003 -0.053657144 -0.013481612 -0.045639558 -0.10185026 -235.2003 0 1119700 -235.2003 -235.2003 -0.0077905959 -0.0088775771 -0.0028616868 -0.011632524 -235.2003 0 1119800 -235.2003 -235.2003 -0.00014091673 -0.00012504422 -0.00012963478 -0.00016807118 -235.2003 0 1119872 -235.2003 -235.2003 -6.947927e-05 -8.4038076e-05 -9.763336e-05 -2.6766375e-05 -235.2003 0 Loop time of 0.30193 on 1 procs for 911 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199530403 -235.200296628 -235.200296628 Force two-norm initial, final = 0.651243 3.2426e-07 Force max component initial, final = 0.495624 2.09857e-07 Final line search alpha, max atom move = 1 2.09857e-07 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20431 | 0.20431 | 0.20431 | 0.0 | 67.67 Neigh | 0.034878 | 0.034878 | 0.034878 | 0.0 | 11.55 Comm | 0.016135 | 0.016135 | 0.016135 | 0.0 | 5.34 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.05 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.27 Other | | 0.04564 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5808 Ave neighs/atom = 50.069 Neighbor list builds = 170 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119872 -235.20122 -235.20122 105.42601 85.411302 86.752165 144.11457 -235.20122 0 1119900 -235.20147 -235.20147 -1.7979859 -0.47301812 -0.5062068 -4.4147329 -235.20147 0 1120000 -235.2015 -235.2015 -0.12833991 0.027530982 -0.059429258 -0.35312145 -235.2015 0 1120100 -235.2015 -235.2015 -0.4886665 0.024817904 -0.637362 -0.85345539 -235.2015 0 1120200 -235.2015 -235.2015 0.015944026 0.014852658 0.014545484 0.018433935 -235.2015 0 1120300 -235.2015 -235.2015 -0.001458631 -0.0049090534 0.0010318244 -0.00049866405 -235.2015 0 1120400 -235.2015 -235.2015 -0.0074963797 -0.0044358958 -0.0073065249 -0.010746718 -235.2015 0 1120500 -235.2015 -235.2015 -0.0028478564 -0.0020588166 -0.0051346113 -0.0013501413 -235.2015 0 1120587 -235.2015 -235.2015 -0.0001002017 -0.00014820753 -0.00011907715 -3.3320412e-05 -235.2015 0 Loop time of 0.204513 on 1 procs for 715 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 = -235.201215241 -235.201501368 -235.201501368 Force two-norm initial, final = 0.407119 8.71649e-07 Force max component initial, final = 0.30978 3.18614e-07 Final line search alpha, max atom move = 0.5 1.59307e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1443 | 0.1443 | 0.1443 | 0.0 | 70.56 Neigh | 0.017462 | 0.017462 | 0.017462 | 0.0 | 8.54 Comm | 0.010779 | 0.010779 | 0.010779 | 0.0 | 5.27 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.05 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.28 Other | | 0.03131 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 90 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120587 -235.20182 -235.20182 39.699674 31.545733 32.556642 54.996646 -235.20182 0 1120600 -235.20185 -235.20185 -1.1429369 -3.5992817 -3.4101819 3.5806528 -235.20185 0 1120700 -235.20186 -235.20186 1.3885315 0.42918865 1.8051637 1.9312422 -235.20186 0 1120800 -235.20186 -235.20186 -0.030112394 -0.053321029 -0.060438218 0.023422065 -235.20186 0 1120900 -235.20186 -235.20186 0.027846796 0.022641534 0.020677789 0.040221064 -235.20186 0 1121000 -235.20186 -235.20186 0.0015455702 0.0048667815 0.0027474998 -0.0029775708 -235.20186 0 1121100 -235.20186 -235.20186 7.3863227e-07 5.5298013e-06 2.2835315e-06 -5.597436e-06 -235.20186 0 1121200 -235.20186 -235.20186 -1.0745077e-09 -4.2808643e-09 -4.2973047e-08 4.4030389e-08 -235.20186 0 1121209 -235.20186 -235.20186 2.211806e-08 3.0485665e-07 -5.2127787e-07 2.827754e-07 -235.20186 0 Loop time of 0.183414 on 1 procs for 622 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201820552 -235.201861718 -235.201861718 Force two-norm initial, final = 0.15384 1.44752e-09 Force max component initial, final = 0.118233 1.12069e-09 Final line search alpha, max atom move = 1 1.12069e-09 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13568 | 0.13568 | 0.13568 | 0.0 | 73.97 Neigh | 0.0070641 | 0.0070641 | 0.0070641 | 0.0 | 3.85 Comm | 0.0093062 | 0.0093062 | 0.0093062 | 0.0 | 5.07 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.06 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.28 Other | | 0.03074 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121209 -235.20171 -235.20171 -18.245435 -14.656814 -14.783692 -25.2958 -235.20171 0 1121300 -235.20172 -235.20172 -0.017537929 -0.15558479 0.086693591 0.016277413 -235.20172 0 1121400 -235.20172 -235.20172 -0.025472977 -0.031733962 0.0024250137 -0.047109981 -235.20172 0 1121500 -235.20172 -235.20172 -0.032953007 -0.049321376 -0.00050892566 -0.049028721 -235.20172 0 1121600 -235.20172 -235.20172 -0.0013881201 -0.0090313192 0.00071133643 0.0041556223 -235.20172 0 1121700 -235.20172 -235.20172 0.0095143725 0.010114236 0.0086862987 0.0097425824 -235.20172 0 1121800 -235.20172 -235.20172 0.0041308335 0.0051833174 -0.00027163509 0.0074808181 -235.20172 0 1121854 -235.20172 -235.20172 0.0040640508 0.0048181928 0.0038592672 0.0035146924 -235.20172 0 Loop time of 0.226839 on 1 procs for 645 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201707802 -235.201716742 -235.201716742 Force two-norm initial, final = 0.0707338 1.62311e-05 Force max component initial, final = 0.054384 1.03585e-05 Final line search alpha, max atom move = 1 1.03585e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16474 | 0.16474 | 0.16474 | 0.0 | 72.63 Neigh | 0.013201 | 0.013201 | 0.013201 | 0.0 | 5.82 Comm | 0.01141 | 0.01141 | 0.01141 | 0.0 | 5.03 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.06 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.29 Other | | 0.0367 | | | 16.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 56 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121854 -235.2007 -235.2007 -78.816381 -63.798517 -65.401767 -107.24886 -235.2007 0 1121900 -235.20077 -235.20077 -3.3343552 -8.3397718 -8.2195264 6.5562326 -235.20077 0 1122000 -235.20082 -235.20082 1.9163545 3.2343743 3.1979294 -0.68324016 -235.20082 0 1122100 -235.20085 -235.20085 -7.8384112 -6.1698236 -6.3003378 -11.045072 -235.20085 0 1122200 -235.20086 -235.20086 4.4422296 4.7659408 4.8896978 3.6710501 -235.20086 0 1122300 -235.20086 -235.20086 -0.043134466 -0.06382347 -0.024834815 -0.040745111 -235.20086 0 1122400 -235.20086 -235.20086 -0.063758155 -0.088245269 -0.079589657 -0.023439541 -235.20086 0 1122500 -235.20086 -235.20086 -0.021222059 -0.038139383 -0.011362265 -0.014164529 -235.20086 0 1122600 -235.20086 -235.20086 -0.13383547 -0.096090822 -0.17965248 -0.12576311 -235.20086 0 1122693 -235.20086 -235.20086 -0.00028738687 -0.00033803582 -0.00050639316 -1.7731637e-05 -235.20086 0 Loop time of 0.349 on 1 procs for 839 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 = -235.200700188 -235.200856263 -235.200856263 Force two-norm initial, final = 0.304017 6.15829e-06 Force max component initial, final = 0.230572 1.59193e-06 Final line search alpha, max atom move = 0.5 7.95966e-07 Iterations, force evaluations = 839 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19401 | 0.19401 | 0.19401 | 0.0 | 55.59 Neigh | 0.090344 | 0.090344 | 0.090344 | 0.0 | 25.89 Comm | 0.020931 | 0.020931 | 0.020931 | 0.0 | 6.00 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.20 Other | | 0.04288 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 448 Dangerous builds = 416 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122693 -235.19858 -235.19858 -146.06223 -121.02413 -120.65888 -196.50368 -235.19858 0 1122700 -235.19869 -235.19869 -21.785702 -5.4157791 -5.544121 -54.397206 -235.19869 0 1122800 -235.19896 -235.19896 12.707211 10.714561 10.715618 16.691455 -235.19896 0 1122900 -235.19903 -235.19903 -8.4412599 -10.801233 -10.753628 -3.7689186 -235.19903 0 1123000 -235.19906 -235.19906 -2.3888732 -0.9279548 -0.94708522 -5.2915796 -235.19906 0 1123100 -235.19911 -235.19911 -0.059500205 1.1089605 -0.54516349 -0.7422976 -235.19911 0 1123200 -235.19913 -235.19913 -0.10953754 -0.14200515 -0.13239028 -0.054217189 -235.19913 0 1123300 -235.19913 -235.19913 -0.060692488 -0.1164517 -0.14588119 0.080255426 -235.19913 0 1123400 -235.19913 -235.19913 0.0066106015 0.0092329728 0.0035550718 0.0070437598 -235.19913 0 1123500 -235.19913 -235.19913 8.2208345e-05 -4.500579e-05 -1.6676959e-05 0.00030830779 -235.19913 0 1123600 -235.19913 -235.19913 3.9220351e-05 3.3596118e-05 6.7703643e-05 1.6361292e-05 -235.19913 0 1123700 -235.19913 -235.19913 -1.1796942e-06 -8.5857081e-07 -2.1231849e-06 -5.5732698e-07 -235.19913 0 1123718 -235.19913 -235.19913 -4.1009778e-06 -6.4795094e-06 -3.670082e-06 -2.1533419e-06 -235.19913 0 Loop time of 0.481612 on 1 procs for 1025 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19858482 -235.199130161 -235.199130161 Force two-norm initial, final = 0.561895 1.66749e-08 Force max component initial, final = 0.422417 1.39266e-08 Final line search alpha, max atom move = 1 1.39266e-08 Iterations, force evaluations = 1025 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23739 | 0.23739 | 0.23739 | 0.0 | 49.29 Neigh | 0.15874 | 0.15874 | 0.15874 | 0.0 | 32.96 Comm | 0.030839 | 0.030839 | 0.030839 | 0.0 | 6.40 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.19 Other | | 0.05355 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 774 Dangerous builds = 738 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123718 -235.19563 -235.19563 -200.88747 -165.85796 -167.30953 -269.49492 -235.19563 0 1123800 -235.1963 -235.1963 -3.9660708 -17.060945 -16.969823 22.132555 -235.1963 0 1123900 -235.19648 -235.19648 3.612922 7.9145549 7.8809307 -4.9567197 -235.19648 0 1124000 -235.19655 -235.19655 -6.0843874 -5.5129599 -5.510331 -7.2298714 -235.19655 0 1124100 -235.19658 -235.19658 -1.6582386 -4.2733576 -4.2565465 3.5551883 -235.19658 0 1124200 -235.1966 -235.1966 2.5398494 3.7737029 3.7627495 0.083095937 -235.1966 0 1124300 -235.19661 -235.19661 -3.4470543 -2.8761058 -2.8757706 -4.5892865 -235.19661 0 1124400 -235.19662 -235.19662 -1.4257921 -3.0547754 -3.0437894 1.8211884 -235.19662 0 1124500 -235.19669 -235.19669 -3.5549751 -4.991598 -3.2314425 -2.4418849 -235.19669 0 1124600 -235.19669 -235.19669 -0.16801382 0.044334969 -0.12832845 -0.42004797 -235.19669 0 1124700 -235.1967 -235.1967 -0.0086803787 0.021661233 -0.00064451444 -0.047057855 -235.1967 0 1124800 -235.1967 -235.1967 0.13131255 0.21896625 0.15701227 0.017959131 -235.1967 0 1124900 -235.1967 -235.1967 -0.031937233 -0.045883362 -0.025099792 -0.024828546 -235.1967 0 1124943 -235.1967 -235.1967 0.00016721362 0.00056604335 0.00029629361 -0.00036069609 -235.1967 0 Loop time of 0.693721 on 1 procs for 1225 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 = -235.195629201 -235.196696679 -235.196696679 Force two-norm initial, final = 0.77212 3.71053e-06 Force max component initial, final = 0.579217 1.21631e-06 Final line search alpha, max atom move = 1 1.21631e-06 Iterations, force evaluations = 1225 2449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28894 | 0.28894 | 0.28894 | 0.0 | 41.65 Neigh | 0.29105 | 0.29105 | 0.29105 | 0.0 | 41.96 Comm | 0.046428 | 0.046428 | 0.046428 | 0.0 | 6.69 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.16 Other | | 0.06601 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1388 Dangerous builds = 1309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124943 -235.19277 -235.19277 -224.69544 -177.97779 -190.50563 -305.60288 -235.19277 0 1125000 -235.19345 -235.19345 -31.755443 -40.655189 -40.884175 -13.726964 -235.19345 0 1125100 -235.19389 -235.19389 -12.233371 -4.6038993 -4.4065255 -27.689687 -235.19389 0 1125200 -235.194 -235.194 9.1402009 7.7071569 7.6726576 12.040788 -235.194 0 1125300 -235.19405 -235.19405 -6.3880883 -7.8840278 -7.9295446 -3.3506926 -235.19405 0 1125400 -235.19408 -235.19408 -3.27874 -1.1386214 -1.0827269 -7.6148717 -235.19408 0 1125500 -235.19409 -235.19409 3.5541497 2.1279611 2.0919566 6.4425314 -235.19409 0 1125600 -235.19411 -235.19411 -4.201444 -5.2153529 -5.2448653 -2.1441138 -235.19411 0 1125700 -235.19418 -235.19418 -1.9704454 -3.0321464 -3.0607004 0.1815106 -235.19418 0 1125800 -235.19422 -235.19422 -2.2567548 -2.1607302 -3.2935406 -1.3159936 -235.19422 0 1125900 -235.19423 -235.19423 0.070754462 -0.10831746 0.37073712 -0.050156276 -235.19423 0 1126000 -235.19423 -235.19423 -0.042380269 -0.061144474 -0.026177227 -0.039819105 -235.19423 0 1126100 -235.19423 -235.19423 0.0018934535 0.0016103627 0.000428157 0.0036418407 -235.19423 0 1126200 -235.19423 -235.19423 2.8397376e-08 8.6418222e-06 3.9602571e-06 -1.2516887e-05 -235.19423 0 1126201 -235.19423 -235.19423 5.7945356e-06 5.8240933e-06 3.5266695e-06 8.0328439e-06 -235.19423 0 Loop time of 0.703661 on 1 procs for 1258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192773194 -235.194225932 -235.194225932 Force two-norm initial, final = 0.866235 2.61389e-08 Force max component initial, final = 0.656652 1.72589e-08 Final line search alpha, max atom move = 1 1.72589e-08 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29256 | 0.29256 | 0.29256 | 0.0 | 41.58 Neigh | 0.29633 | 0.29633 | 0.29633 | 0.0 | 42.11 Comm | 0.047206 | 0.047206 | 0.047206 | 0.0 | 6.71 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.03 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.16 Other | | 0.06621 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 1460 Dangerous builds = 1384 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126201 -235.19187 -235.19187 -262.1909 -201.88714 -203.02494 -381.66063 -235.19187 0 1126300 -235.19458 -235.19458 -24.107321 -27.96737 -27.732258 -16.622335 -235.19458 0 1126400 -235.19479 -235.19479 -8.9820543 -3.0012214 -3.4962708 -20.448671 -235.19479 0 1126500 -235.1949 -235.1949 8.593766 5.2624354 5.582994 14.935869 -235.1949 0 1126600 -235.19497 -235.19497 -9.6729835 -12.176795 -11.994124 -4.8480308 -235.19497 0 1126700 -235.19502 -235.19502 -4.6024662 -1.4926373 -1.7711884 -10.543573 -235.19502 0 1126800 -235.19506 -235.19506 5.0066336 2.9337425 3.135506 8.9506525 -235.19506 0 1126900 -235.19509 -235.19509 -6.352762 -7.9489275 -7.8303916 -3.2789668 -235.19509 0 1127000 -235.1953 -235.1953 0.42105738 1.9803563 1.8372837 -2.5544679 -235.1953 0 1127100 -235.19534 -235.19534 -0.48433921 1.3186159 -2.3610838 -0.41054977 -235.19534 0 1127200 -235.19535 -235.19535 -0.51697009 -1.7614522 0.23360969 -0.023067761 -235.19535 0 1127300 -235.19535 -235.19535 0.4358954 0.14328916 0.38086075 0.78353629 -235.19535 0 1127400 -235.19535 -235.19535 -0.053235813 -0.049375827 -0.07825598 -0.032075632 -235.19535 0 1127500 -235.19535 -235.19535 -0.004027024 -0.0054838215 -0.0010535037 -0.0055437467 -235.19535 0 1127600 -235.19535 -235.19535 -0.0013805002 0.0043563223 -0.003043596 -0.0054542269 -235.19535 0 1127700 -235.19535 -235.19535 -1.1624763e-05 -2.6667827e-06 -7.6702163e-05 4.4494657e-05 -235.19535 0 1127787 -235.19535 -235.19535 9.8996706e-09 -3.5188272e-08 -1.699465e-08 8.1881934e-08 -235.19535 0 Loop time of 0.817446 on 1 procs for 1586 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 = -235.191874653 -235.195351074 -235.195351074 Force two-norm initial, final = 1.03025 8.99126e-10 Force max component initial, final = 0.81983 3.01382e-10 Final line search alpha, max atom move = 0.5 1.50691e-10 Iterations, force evaluations = 1586 3172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36769 | 0.36769 | 0.36769 | 0.0 | 44.98 Neigh | 0.31313 | 0.31313 | 0.31313 | 0.0 | 38.31 Comm | 0.053269 | 0.053269 | 0.053269 | 0.0 | 6.52 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.03 Modify | 0.0014086 | 0.0014086 | 0.0014086 | 0.0 | 0.17 Other | | 0.0817 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 1546 Dangerous builds = 1488 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127787 -235.20583 -235.20583 -293.67661 -207.27664 -206.00427 -467.74893 -235.20583 0 1127800 -235.21088 -235.21088 -39.118267 -63.140848 -61.123157 6.9092047 -235.21088 0 1127900 -235.21178 -235.21178 -11.494416 -14.349487 -14.133934 -5.9998274 -235.21178 0 1128000 -235.21185 -235.21185 -5.8450352 -1.926655 -2.2755948 -13.332856 -235.21185 0 1128100 -235.2119 -235.2119 6.3238891 3.7879019 4.026263 11.157502 -235.2119 0 1128200 -235.21231 -235.21231 -3.404026 -3.0844126 -2.9623443 -4.165321 -235.21231 0 1128300 -235.21237 -235.21237 0.14173939 -0.59899648 -0.41488412 1.4390988 -235.21237 0 1128400 -235.21239 -235.21239 -1.2689757 -0.62932461 -2.496069 -0.68153362 -235.21239 0 1128500 -235.2124 -235.2124 -0.41616817 0.08643478 -0.63662522 -0.69831406 -235.2124 0 1128600 -235.2124 -235.2124 -0.0027938056 0.032565686 0.018383776 -0.05933088 -235.2124 0 1128700 -235.2124 -235.2124 -0.019491519 -0.01108813 -0.019594459 -0.02779197 -235.2124 0 1128800 -235.2124 -235.2124 -0.02675321 -0.030401445 -0.030403398 -0.019454788 -235.2124 0 1128900 -235.2124 -235.2124 -0.032295853 -0.031403724 -0.032320965 -0.033162871 -235.2124 0 1129000 -235.2124 -235.2124 -0.0068334426 -0.0058009346 0.0010391157 -0.015738509 -235.2124 0 1129059 -235.2124 -235.2124 0.0017632335 0.0043731986 -0.0001900594 0.0011065613 -235.2124 0 Loop time of 0.553925 on 1 procs for 1272 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205826646 -235.212396732 -235.212396732 Force two-norm initial, final = 1.19348 9.82655e-06 Force max component initial, final = 1.00433 9.38555e-06 Final line search alpha, max atom move = 1 9.38555e-06 Iterations, force evaluations = 1272 2543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28684 | 0.28684 | 0.28684 | 0.0 | 51.78 Neigh | 0.1686 | 0.1686 | 0.1686 | 0.0 | 30.44 Comm | 0.03411 | 0.03411 | 0.03411 | 0.0 | 6.16 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.04 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.20 Other | | 0.06303 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 907 Dangerous builds = 848 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129059 -235.23753 -235.23753 -240.77081 -138.52318 -178.04982 -405.73942 -235.23753 0 1129100 -235.24125 -235.24125 -13.39931 -17.394765 -17.645438 -5.1577268 -235.24125 0 1129200 -235.2416 -235.2416 -5.4752963 -4.9448887 -4.9439542 -6.5370461 -235.2416 0 1129300 -235.24162 -235.24162 -1.8157016 -3.6562306 -3.7699006 1.9790265 -235.24162 0 1129400 -235.24163 -235.24163 2.4550814 3.3364398 3.3988024 0.63000182 -235.24163 0 1129500 -235.2417 -235.2417 -2.6974736 -3.4754277 -3.5315749 -1.0854182 -235.2417 0 1129600 -235.24173 -235.24173 5.9614029 6.4975225 6.5572245 4.8294617 -235.24173 0 1129700 -235.24177 -235.24177 1.2075207 -0.093440756 -0.15491359 3.8709165 -235.24177 0 1129800 -235.2418 -235.2418 1.4044638 2.1323375 0.57460137 1.5064524 -235.2418 0 1129900 -235.2418 -235.2418 -0.18456775 -0.01378352 -0.34877213 -0.1911476 -235.2418 0 1130000 -235.2418 -235.2418 0.030890078 0.005814682 0.067711677 0.019143874 -235.2418 0 1130100 -235.2418 -235.2418 0.051761664 0.012711504 0.071841643 0.070731844 -235.2418 0 1130200 -235.2418 -235.2418 0.00082638847 0.0096633877 -0.012777991 0.0055937685 -235.2418 0 1130296 -235.2418 -235.2418 0.0074654622 0.0058188275 0.011599481 0.0049780782 -235.2418 0 Loop time of 0.599531 on 1 procs for 1237 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 = -235.237528104 -235.241800143 -235.241800143 Force two-norm initial, final = 1.00442 3.00135e-05 Force max component initial, final = 0.870745 2.48843e-05 Final line search alpha, max atom move = 1 2.48843e-05 Iterations, force evaluations = 1237 2473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28553 | 0.28553 | 0.28553 | 0.0 | 47.62 Neigh | 0.21195 | 0.21195 | 0.21195 | 0.0 | 35.35 Comm | 0.037983 | 0.037983 | 0.037983 | 0.0 | 6.34 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.17 Other | | 0.06289 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1060 Dangerous builds = 938 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130296 -235.26983 -235.26983 -197.01059 -105.09841 -154.43007 -331.50328 -235.26983 0 1130300 -235.27016 -235.27016 -37.157412 -55.767012 -51.866392 -3.8388334 -235.27016 0 1130400 -235.27204 -235.27204 -4.2358651 -8.6287501 -9.6682108 5.5893655 -235.27204 0 1130500 -235.2721 -235.2721 3.6698867 5.9194395 6.4779247 -1.3877042 -235.2721 0 1130600 -235.27215 -235.27215 -7.2331582 -6.4234833 -6.287644 -8.9883472 -235.27215 0 1130700 -235.27218 -235.27218 -2.5941301 -5.2579123 -5.8934998 3.3690217 -235.27218 0 1130800 -235.2722 -235.2722 2.4075386 3.8894572 4.2572844 -0.92412569 -235.2722 0 1130900 -235.27222 -235.27222 -4.8541396 -4.2390387 -4.1309577 -6.1924224 -235.27222 0 1131000 -235.27224 -235.27224 -1.8888949 -3.755086 -4.203511 2.2919124 -235.27224 0 1131100 -235.27225 -235.27225 2.3791746 3.3952952 3.6533048 0.088923607 -235.27225 0 1131200 -235.27226 -235.27226 -3.5918829 -3.0583213 -2.9599351 -4.7573924 -235.27226 0 1131300 -235.27227 -235.27227 -1.5065756 -3.0379404 -3.4069255 1.925139 -235.27227 0 1131400 -235.27228 -235.27228 2.5783402 3.3065069 3.498249 0.93026468 -235.27228 0 1131500 -235.27229 -235.27229 -2.8321287 -2.2559877 -2.1418557 -4.0985425 -235.27229 0 1131600 -235.2723 -235.2723 -1.3981859 -2.6522932 -2.9565431 1.4142784 -235.2723 0 1131700 -235.2723 -235.2723 2.994347 3.4544561 3.5862913 1.9422937 -235.2723 0 1131800 -235.27239 -235.27239 -3.8438817 -2.1010645 -1.7252829 -7.7052979 -235.27239 0 1131900 -235.27241 -235.27241 -0.16097282 -0.48299467 0.056694234 -0.056618032 -235.27241 0 1132000 -235.27242 -235.27242 -0.057189864 0.068910327 0.13306518 -0.3735451 -235.27242 0 1132100 -235.27242 -235.27242 0.0095737668 0.047434225 -0.029346789 0.010633864 -235.27242 0 1132200 -235.27242 -235.27242 0.023767762 0.028340716 0.01892242 0.02404015 -235.27242 0 1132300 -235.27242 -235.27242 0.019394597 0.023366282 0.016087387 0.018730121 -235.27242 0 1132400 -235.27242 -235.27242 0.02713142 0.012884689 0.024340077 0.044169493 -235.27242 0 1132500 -235.27242 -235.27242 0.018522792 0.045570968 0.039205561 -0.029208152 -235.27242 0 1132534 -235.27242 -235.27242 0.0018780602 0.0021920277 0.0036635121 -0.00022135924 -235.27242 0 Loop time of 1.19757 on 1 procs for 2238 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.269827061 -235.272415145 -235.272415145 Force two-norm initial, final = 0.822334 1.09901e-05 Force max component initial, final = 0.711142 7.85743e-06 Final line search alpha, max atom move = 1 7.85743e-06 Iterations, force evaluations = 2238 4476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52052 | 0.52052 | 0.52052 | 0.0 | 43.46 Neigh | 0.4815 | 0.4815 | 0.4815 | 0.0 | 40.21 Comm | 0.079043 | 0.079043 | 0.079043 | 0.0 | 6.60 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.03 Modify | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 0.15 Other | | 0.1143 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 2513 Dangerous builds = 2242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132534 -235.29574 -235.29574 -184.4023 -95.071624 -151.36079 -306.77448 -235.29574 0 1132600 -235.29797 -235.29797 -14.253976 -13.022261 -12.538866 -17.2008 -235.29797 0 1132700 -235.29807 -235.29807 -5.2234564 -9.4245264 -11.689979 5.4441363 -235.29807 0 1132800 -235.29814 -235.29814 4.0086693 5.8565366 6.8982866 -0.72881525 -235.29814 0 1132900 -235.2982 -235.2982 3.9178704 2.0342672 1.0851862 8.6341576 -235.2982 0 1133000 -235.29823 -235.29823 -7.0514409 -8.3976298 -9.2009662 -3.5557269 -235.29823 0 1133100 -235.29826 -235.29826 -2.9922511 -1.3764867 -0.55011587 -7.0501506 -235.29826 0 1133200 -235.29828 -235.29828 3.6789773 2.3982584 1.7655269 6.8731466 -235.29828 0 1133300 -235.2983 -235.2983 -4.9541578 -5.8255845 -6.3543373 -2.6825516 -235.2983 0 1133400 -235.29831 -235.29831 -2.1637962 -0.85481895 -0.17856895 -5.4580006 -235.29831 0 1133500 -235.29832 -235.29832 2.9203638 1.895761 1.3853975 5.4799328 -235.29832 0 1133600 -235.29833 -235.29833 -3.8180329 -4.5247092 -4.9526951 -1.9766944 -235.29833 0 1133700 -235.29834 -235.29834 -1.4805253 -0.40419014 0.15755911 -4.1949449 -235.29834 0 1133800 -235.29835 -235.29835 2.7451428 1.9100132 1.4967014 4.8287137 -235.29835 0 1133900 -235.29836 -235.29836 -2.834496 -3.4660051 -3.842233 -1.1952498 -235.29836 0 1134000 -235.29845 -235.29845 1.0394754 1.9291573 2.411128 -1.2218591 -235.29845 0 1134100 -235.29849 -235.29849 0.76844372 0.82469421 0.78365823 0.69697871 -235.29849 0 1134200 -235.2985 -235.2985 -0.23031773 -0.53525634 -0.20794593 0.052249075 -235.2985 0 1134300 -235.2985 -235.2985 -0.012258971 0.019759509 0.093180468 -0.14971689 -235.2985 0 1134400 -235.2985 -235.2985 -0.0053176716 0.12621751 -0.049400678 -0.092769847 -235.2985 0 1134500 -235.2985 -235.2985 -0.0099275803 0.0097563955 -0.025125167 -0.01441397 -235.2985 0 1134600 -235.2985 -235.2985 -0.036527872 -0.042214265 -0.035618756 -0.031750594 -235.2985 0 1134700 -235.2985 -235.2985 -0.01057306 -0.014713113 -0.0075114235 -0.0094946439 -235.2985 0 1134800 -235.2985 -235.2985 -0.0079414418 -0.0096928121 -0.0069471207 -0.0071843927 -235.2985 0 1134900 -235.2985 -235.2985 -0.00078575504 -0.00066163237 -0.0011247171 -0.00057091565 -235.2985 0 1134935 -235.2985 -235.2985 -0.00014288413 9.6265759e-05 -0.00042399307 -0.00010092506 -235.2985 0 Loop time of 1.31585 on 1 procs for 2401 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.295741198 -235.29850267 -235.29850267 Force two-norm initial, final = 0.767004 9.59071e-07 Force max component initial, final = 0.657882 9.09095e-07 Final line search alpha, max atom move = 1 9.09095e-07 Iterations, force evaluations = 2401 4801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57966 | 0.57966 | 0.57966 | 0.0 | 44.05 Neigh | 0.51763 | 0.51763 | 0.51763 | 0.0 | 39.34 Comm | 0.086385 | 0.086385 | 0.086385 | 0.0 | 6.56 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.03 Modify | 0.002172 | 0.002172 | 0.002172 | 0.0 | 0.17 Other | | 0.1296 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 2514 Dangerous builds = 2243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134935 -235.32106 -235.32106 -204.60284 -98.074474 -164.46022 -351.27383 -235.32106 0 1135000 -235.32345 -235.32345 36.104768 22.500857 11.877359 73.936088 -235.32345 0 1135100 -235.32478 -235.32478 -38.114341 -44.187255 -50.737984 -19.417783 -235.32478 0 1135200 -235.32535 -235.32535 -11.603088 -6.2357831 -1.3949495 -27.178532 -235.32535 0 1135300 -235.32571 -235.32571 6.2117176 2.8719609 -0.3276212 16.090813 -235.32571 0 1135400 -235.32586 -235.32586 -14.637157 -16.91691 -19.56647 -7.4280907 -235.32586 0 1135500 -235.32596 -235.32596 -5.2212636 -2.8243278 -0.49070096 -12.348762 -235.32596 0 1135600 -235.32604 -235.32604 6.0344327 3.6567093 1.3658849 13.080704 -235.32604 0 1135700 -235.3261 -235.3261 -9.2940666 -10.729171 -12.428665 -4.7243641 -235.3261 0 1135800 -235.32615 -235.32615 -3.4914432 -1.8874283 -0.29443552 -8.2924657 -235.32615 0 1135900 -235.32618 -235.32618 4.2767047 2.5692758 0.89575646 9.3650819 -235.32618 0 1136000 -235.32634 -235.32634 -5.1993418 -5.2102731 -5.3282748 -5.0594775 -235.32634 0 1136100 -235.32636 -235.32636 -1.7209229 -2.8943658 -4.1760091 1.9076063 -235.32636 0 1136200 -235.32637 -235.32637 2.2884479 2.8933642 3.5881262 0.3838533 -235.32637 0 1136300 -235.32638 -235.32638 -3.2160738 -2.8466857 -2.5283527 -4.273183 -235.32638 0 1136400 -235.32657 -235.32657 -3.2253789 -0.84325975 -1.0076691 -7.8252078 -235.32657 0 1136500 -235.32659 -235.32659 -9.0478811 -11.746323 -10.202088 -5.1952328 -235.32659 0 1136600 -235.3266 -235.3266 -0.44025346 -0.60080804 -0.037850982 -0.68210136 -235.3266 0 1136700 -235.3266 -235.3266 0.12209866 0.17803651 0.12542973 0.062829745 -235.3266 0 1136800 -235.3266 -235.3266 0.042104121 0.11359102 0.0026017517 0.010119592 -235.3266 0 1136900 -235.3266 -235.3266 0.00078049392 -0.022209156 0.015332075 0.0092185624 -235.3266 0 1137000 -235.3266 -235.3266 -0.0076301477 -0.0038339285 -0.0089802044 -0.01007631 -235.3266 0 1137054 -235.3266 -235.3266 -0.00013728926 -0.00018456995 -0.00041526168 0.00018796384 -235.3266 0 Loop time of 1.20394 on 1 procs for 2119 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.32105649 -235.326601078 -235.326601078 Force two-norm initial, final = 0.866482 1.64415e-06 Force max component initial, final = 0.753032 8.89955e-07 Final line search alpha, max atom move = 0.5 4.44977e-07 Iterations, force evaluations = 2119 4238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50974 | 0.50974 | 0.50974 | 0.0 | 42.34 Neigh | 0.49692 | 0.49692 | 0.49692 | 0.0 | 41.27 Comm | 0.079916 | 0.079916 | 0.079916 | 0.0 | 6.64 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.03 Modify | 0.0019093 | 0.0019093 | 0.0019093 | 0.0 | 0.16 Other | | 0.1151 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2454 Dangerous builds = 2188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137054 -235.35478 -235.35478 -195.32958 -98.249045 -129.49529 -358.24441 -235.35478 0 1137100 -235.36138 -235.36138 -19.143724 -16.831824 -14.396804 -26.202543 -235.36138 0 1137200 -235.36161 -235.36161 -6.5155924 -7.3899449 -8.7458201 -3.4110122 -235.36161 0 1137300 -235.36163 -235.36163 -1.8187187 -0.95842926 0.14836833 -4.6460951 -235.36163 0 1137400 -235.36164 -235.36164 2.6783749 2.0678616 1.3350172 4.6322458 -235.36164 0 1137500 -235.36174 -235.36174 8.0326424 9.1149818 10.764971 4.2179745 -235.36174 0 1137600 -235.3618 -235.3618 -0.72002493 -0.74226695 -0.84515108 -0.57265677 -235.3618 0 1137700 -235.36182 -235.36182 -1.8987535 -4.7912593 -0.34939957 -0.55560162 -235.36182 0 1137800 -235.36183 -235.36183 -0.5258249 -0.5847914 -0.58018174 -0.41250156 -235.36183 0 1137900 -235.36183 -235.36183 -0.23019691 -0.0089183016 -0.36527163 -0.31640081 -235.36183 0 1138000 -235.36183 -235.36183 0.011137649 0.012981675 0.0011556686 0.019275603 -235.36183 0 1138100 -235.36183 -235.36183 0.025793777 0.016240634 0.022371904 0.038768792 -235.36183 0 1138200 -235.36183 -235.36183 0.0045059625 0.0027552394 0.0076907987 0.0030718495 -235.36183 0 1138300 -235.36183 -235.36183 0.0007001284 0.00066123198 0.001721316 -0.00028216274 -235.36183 0 1138400 -235.36183 -235.36183 0.00022270261 -0.00052651453 0.00018344083 0.0010111815 -235.36183 0 1138428 -235.36183 -235.36183 0.0009794413 -0.00060472207 0.00096388616 0.0025791598 -235.36183 0 Loop time of 0.631949 on 1 procs for 1374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.354781151 -235.361827217 -235.361827217 Force two-norm initial, final = 0.854688 6.25201e-06 Force max component initial, final = 0.767571 5.52783e-06 Final line search alpha, max atom move = 1 5.52783e-06 Iterations, force evaluations = 1374 2748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33848 | 0.33848 | 0.33848 | 0.0 | 53.56 Neigh | 0.1759 | 0.1759 | 0.1759 | 0.0 | 27.83 Comm | 0.038209 | 0.038209 | 0.038209 | 0.0 | 6.05 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.03 Modify | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.21 Other | | 0.07782 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 819 Dangerous builds = 699 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138428 -235.39584 -235.39584 -126.14512 -75.779012 -27.630459 -275.02589 -235.39584 0 1138500 -235.39832 -235.39832 -26.063321 -14.389557 -3.3613095 -60.439098 -235.39832 0 1138600 -235.39941 -235.39941 18.519743 11.967157 5.1094137 38.48266 -235.39941 0 1138700 -235.39977 -235.39977 -18.920625 -21.667865 -25.248806 -9.8452049 -235.39977 0 1138800 -235.39991 -235.39991 -5.4737492 -3.1356499 -0.47122993 -12.814368 -235.39991 0 1138900 -235.39998 -235.39998 5.7314297 3.67681 1.3124551 12.205024 -235.39998 0 1139000 -235.40003 -235.40003 -8.3785529 -9.5798102 -11.212027 -4.3438214 -235.40003 0 1139100 -235.40007 -235.40007 -3.1073732 -1.8006077 -0.25848284 -7.2630291 -235.40007 0 1139200 -235.4002 -235.4002 2.3436309 2.8328418 3.4966492 0.70140174 -235.4002 0 1139300 -235.40021 -235.40021 -2.6547858 -2.2837357 -1.8700614 -3.8105603 -235.40021 0 1139400 -235.40022 -235.40022 -1.243322 -2.027805 -3.0410988 1.3389377 -235.40022 0 1139500 -235.40027 -235.40027 -3.1181036 -3.6175039 -4.388691 -1.3481158 -235.40027 0 1139600 -235.40033 -235.40033 -0.52916851 -1.6991357 -1.4040122 1.5156424 -235.40033 0 1139700 -235.40033 -235.40033 -0.054422653 -0.097489977 -0.098993307 0.033215326 -235.40033 0 1139800 -235.40034 -235.40034 -0.12561343 -0.019190471 -0.14015265 -0.21749716 -235.40034 0 1139900 -235.40034 -235.40034 -0.014187662 -0.012248554 -0.013143807 -0.017170625 -235.40034 0 1140000 -235.40034 -235.40034 -0.013789927 -0.015193024 -0.012665275 -0.013511482 -235.40034 0 1140058 -235.40034 -235.40034 -0.0031695336 -0.0040437105 -0.0051072617 -0.00035762875 -235.40034 0 Loop time of 0.926779 on 1 procs for 1630 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 = -235.395839938 -235.400335833 -235.400335833 Force two-norm initial, final = 0.627952 1.41667e-05 Force max component initial, final = 0.588949 1.09308e-05 Final line search alpha, max atom move = 1 1.09308e-05 Iterations, force evaluations = 1630 3258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39021 | 0.39021 | 0.39021 | 0.0 | 42.10 Neigh | 0.38645 | 0.38645 | 0.38645 | 0.0 | 41.70 Comm | 0.060799 | 0.060799 | 0.060799 | 0.0 | 6.56 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.03 Modify | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 0.15 Other | | 0.08767 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1862 Dangerous builds = 1651 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140058 -235.4274 -235.4274 -23.055065 -16.766807 51.373472 -103.77186 -235.4274 0 1140100 -235.42814 -235.42814 -4.5786657 -5.3715291 -6.1704768 -2.1939913 -235.42814 0 1140200 -235.42815 -235.42815 -1.2306976 -0.314994 0.37796195 -3.7550606 -235.42815 0 1140300 -235.42816 -235.42816 7.9148027 5.7893157 4.2232768 13.731816 -235.42816 0 1140400 -235.42819 -235.42819 0.0025387893 0.075417494 -0.065934393 -0.0018667324 -235.42819 0 1140500 -235.42819 -235.42819 -0.10277192 -0.18177084 -0.10788557 -0.018659346 -235.42819 0 1140600 -235.42819 -235.42819 -0.14895357 -0.0662843 -0.13045882 -0.25011759 -235.42819 0 1140700 -235.42819 -235.42819 -0.035859006 -0.044602215 0.0016966768 -0.064671479 -235.42819 0 1140800 -235.42819 -235.42819 0.0074495109 -0.011499118 0.02510696 0.0087406915 -235.42819 0 1140900 -235.42819 -235.42819 0.0047866513 -0.0096873359 -0.0011509739 0.025198264 -235.42819 0 1141000 -235.42819 -235.42819 0.002586001 0.0065549641 0.009948593 -0.0087455541 -235.42819 0 1141017 -235.42819 -235.42819 -0.020649263 -0.025791909 -0.021792988 -0.014362892 -235.42819 0 Loop time of 0.390358 on 1 procs for 959 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 = -235.427397673 -235.428189269 -235.428189269 Force two-norm initial, final = 0.258423 8.04916e-05 Force max component initial, final = 0.222159 5.52175e-05 Final line search alpha, max atom move = 1 5.52175e-05 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21905 | 0.21905 | 0.21905 | 0.0 | 56.12 Neigh | 0.098845 | 0.098845 | 0.098845 | 0.0 | 25.32 Comm | 0.023231 | 0.023231 | 0.023231 | 0.0 | 5.95 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.04 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.23 Other | | 0.04817 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 460 Dangerous builds = 399 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141017 -235.43908 -235.43908 53.505419 16.492107 91.743431 52.280718 -235.43908 0 1141100 -235.43916 -235.43916 0.56062231 -0.87430444 -1.3073596 3.8635309 -235.43916 0 1141200 -235.43916 -235.43916 -0.10542003 -0.60234259 0.54461244 -0.25852994 -235.43916 0 1141300 -235.43916 -235.43916 0.011400082 -0.00096929863 0.016546781 0.018622764 -235.43916 0 1141400 -235.43916 -235.43916 0.003764855 0.0047387187 -0.002944729 0.0095005753 -235.43916 0 1141500 -235.43916 -235.43916 0.012395113 0.0036392803 0.023061096 0.010484964 -235.43916 0 1141600 -235.43916 -235.43916 0.0010748129 0.00038912211 0.0002150841 0.0026202324 -235.43916 0 1141610 -235.43916 -235.43916 0.012943484 0.018902386 0.010881238 0.009046827 -235.43916 0 Loop time of 0.18041 on 1 procs for 593 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.439080479 -235.439162653 -235.439162653 Force two-norm initial, final = 0.229088 5.09646e-05 Force max component initial, final = 0.196405 4.04804e-05 Final line search alpha, max atom move = 1 4.04804e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1273 | 0.1273 | 0.1273 | 0.0 | 70.56 Neigh | 0.015086 | 0.015086 | 0.015086 | 0.0 | 8.36 Comm | 0.0093927 | 0.0093927 | 0.0093927 | 0.0 | 5.21 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.05 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.28 Other | | 0.02804 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 74 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141610 -235.43586 -235.43586 113.15487 45.348366 107.52711 186.58914 -235.43586 0 1141700 -235.43712 -235.43712 -3.9141804 -1.4728607 -1.4253004 -8.8443803 -235.43712 0 1141800 -235.43714 -235.43714 3.8416463 2.3135405 2.2845413 6.9268572 -235.43714 0 1141900 -235.43716 -235.43716 -4.8991271 -5.9481225 -5.9735591 -2.7756997 -235.43716 0 1142000 -235.43724 -235.43724 -1.665993 -1.1688861 -1.1600067 -2.669086 -235.43724 0 1142100 -235.43728 -235.43728 -0.4664275 -0.39211906 -0.45924117 -0.54792226 -235.43728 0 1142200 -235.43728 -235.43728 0.35869156 0.64412104 0.2755644 0.15638925 -235.43728 0 1142300 -235.43728 -235.43728 0.041683962 0.12324751 -0.14482855 0.14663292 -235.43728 0 1142400 -235.43728 -235.43728 -0.0011041189 -0.0017780584 -0.0013522109 -0.00018208747 -235.43728 0 1142481 -235.43728 -235.43728 -9.0479901e-05 -0.0001760915 -5.0313461e-05 -4.5034742e-05 -235.43728 0 Loop time of 0.412165 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.435855313 -235.437283404 -235.437283404 Force two-norm initial, final = 0.477536 4.70286e-07 Force max component initial, final = 0.399495 3.77207e-07 Final line search alpha, max atom move = 1 3.77207e-07 Iterations, force evaluations = 871 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19514 | 0.19514 | 0.19514 | 0.0 | 47.34 Neigh | 0.14642 | 0.14642 | 0.14642 | 0.0 | 35.52 Comm | 0.026155 | 0.026155 | 0.026155 | 0.0 | 6.35 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.19 Other | | 0.04356 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 746 Dangerous builds = 682 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142481 -235.42856 -235.42856 142.59593 64.666263 109.87746 253.24408 -235.42856 0 1142500 -235.43076 -235.43076 -12.609175 -19.9001 -19.331487 1.4040616 -235.43076 0 1142600 -235.43093 -235.43093 -9.5776491 -11.939283 -11.741672 -5.051992 -235.43093 0 1142700 -235.43097 -235.43097 -4.1842312 -1.4024214 -1.6077042 -9.5425679 -235.43097 0 1142800 -235.43101 -235.43101 4.3481232 2.3783613 2.520939 8.1450692 -235.43101 0 1142900 -235.43113 -235.43113 -0.47237963 0.015355389 -0.019229791 -1.4132645 -235.43113 0 1143000 -235.4312 -235.4312 -0.290307 0.35280164 0.3311987 -1.5549213 -235.4312 0 1143100 -235.43121 -235.43121 -0.30073811 -0.44322841 -0.22769447 -0.23129144 -235.43121 0 1143200 -235.43121 -235.43121 0.0056455528 -0.034618753 0.0072748568 0.044280555 -235.43121 0 1143300 -235.43121 -235.43121 0.048602572 0.046253219 0.079811997 0.019742499 -235.43121 0 1143400 -235.43121 -235.43121 0.02959658 0.038132827 -0.011042385 0.0616993 -235.43121 0 1143500 -235.43121 -235.43121 0.0091329573 0.020013374 0.0032796665 0.0041058312 -235.43121 0 1143600 -235.43121 -235.43121 0.0038642275 -0.002467953 0.00070228439 0.013358351 -235.43121 0 1143700 -235.43121 -235.43121 0.00050078832 -0.0029794283 0.0028301638 0.0016516295 -235.43121 0 1143771 -235.43121 -235.43121 1.8132722e-05 0.0021472558 0.00052878954 -0.0026216472 -235.43121 0 Loop time of 0.57583 on 1 procs for 1290 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.428557673 -235.431209752 -235.431209752 Force two-norm initial, final = 0.617099 8.68417e-06 Force max component initial, final = 0.542326 5.61313e-06 Final line search alpha, max atom move = 1 5.61313e-06 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29986 | 0.29986 | 0.29986 | 0.0 | 52.07 Neigh | 0.17234 | 0.17234 | 0.17234 | 0.0 | 29.93 Comm | 0.035496 | 0.035496 | 0.035496 | 0.0 | 6.16 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.04 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.20 Other | | 0.06678 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 820 Dangerous builds = 725 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143771 -235.42003 -235.42003 113.79726 37.693943 99.387809 204.31004 -235.42003 0 1143800 -235.42116 -235.42116 -9.1613033 -2.2799768 -4.0009336 -21.202999 -235.42116 0 1143900 -235.42129 -235.42129 6.8590988 3.1727886 3.7615588 13.642949 -235.42129 0 1144000 -235.42135 -235.42135 -7.808288 -9.8678355 -9.4799254 -4.0771031 -235.42135 0 1144100 -235.42138 -235.42138 -3.20092 -0.90823175 -1.2705131 -7.4240151 -235.42138 0 1144200 -235.42139 -235.42139 3.2927306 1.7647958 2.0021776 6.1112186 -235.42139 0 1144300 -235.42141 -235.42141 -4.1099976 -5.1284543 -4.9356276 -2.2659108 -235.42141 0 1144400 -235.42142 -235.42142 -1.4536141 0.015730784 -0.21934388 -4.1572292 -235.42142 0 1144500 -235.42143 -235.42143 2.5427593 1.4894331 1.6519106 4.486934 -235.42143 0 1144600 -235.42143 -235.42143 -2.2491791 -2.992424 -2.8570429 -0.89807037 -235.42143 0 1144700 -235.42144 -235.42144 0.00011214605 1.0094606 0.84324113 -1.8523652 -235.42144 0 1144800 -235.4215 -235.4215 -0.86433818 -0.18259689 -1.331369 -1.0790487 -235.4215 0 1144900 -235.42151 -235.42151 -0.052412455 -0.030683971 -0.033930713 -0.09262268 -235.42151 0 1145000 -235.42151 -235.42151 -0.96482238 -0.28851193 -1.228419 -1.3775363 -235.42151 0 1145100 -235.42151 -235.42151 -0.015377991 -0.029379024 0.0012612133 -0.018016161 -235.42151 0 1145200 -235.42151 -235.42151 -0.0038915593 -0.0010346285 -0.0053222065 -0.005317843 -235.42151 0 1145300 -235.42151 -235.42151 -0.001163751 -0.015631391 0.0036096782 0.0085304599 -235.42151 0 1145400 -235.42151 -235.42151 -0.0020919529 -0.001868722 -0.0022590635 -0.0021480732 -235.42151 0 1145438 -235.42151 -235.42151 -7.8896167e-05 0.00020325646 -9.6683124e-05 -0.00034326183 -235.42151 0 Loop time of 0.856411 on 1 procs for 1667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.420033209 -235.421506642 -235.421506642 Force two-norm initial, final = 0.500706 8.81841e-07 Force max component initial, final = 0.437647 7.35192e-07 Final line search alpha, max atom move = 1 7.35192e-07 Iterations, force evaluations = 1667 3334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38916 | 0.38916 | 0.38916 | 0.0 | 45.44 Neigh | 0.3237 | 0.3237 | 0.3237 | 0.0 | 37.80 Comm | 0.05549 | 0.05549 | 0.05549 | 0.0 | 6.48 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.03 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.17 Other | | 0.08633 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1624 Dangerous builds = 1444 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145438 -235.40356 -235.40356 61.318713 -19.135207 75.181517 127.90983 -235.40356 0 1145500 -235.40403 -235.40403 -11.437365 -14.799509 -13.657161 -5.855426 -235.40403 0 1145600 -235.40407 -235.40407 -3.0004406 -0.63605492 -1.3229175 -7.0423492 -235.40407 0 1145700 -235.40409 -235.40409 2.8403405 1.3524281 1.7794976 5.3890959 -235.40409 0 1145800 -235.40411 -235.40411 8.9005632 7.0804045 7.5547436 12.066542 -235.40411 0 1145900 -235.40414 -235.40414 1.0307821 0.77148258 1.3353981 0.98546551 -235.40414 0 1146000 -235.40414 -235.40414 0.040561187 0.050633393 -0.0041340334 0.075184201 -235.40414 0 1146100 -235.40414 -235.40414 0.045195548 0.031350828 0.087049987 0.017185831 -235.40414 0 1146200 -235.40414 -235.40414 0.079814042 0.067793981 0.072949426 0.098698719 -235.40414 0 1146300 -235.40414 -235.40414 -0.00032134819 0.0021933767 0.00083019455 -0.0039876158 -235.40414 0 1146400 -235.40414 -235.40414 0.0013373334 0.0013174064 0.0012530738 0.0014415201 -235.40414 0 1146500 -235.40414 -235.40414 9.9377282e-05 0.00010034944 9.8421705e-05 9.9360701e-05 -235.40414 0 1146600 -235.40414 -235.40414 7.787937e-07 3.0124217e-08 2.5806499e-06 -2.7439302e-07 -235.40414 0 1146685 -235.40414 -235.40414 -1.0038461e-07 -1.1805323e-07 -1.001948e-07 -8.29058e-08 -235.40414 0 Loop time of 0.469094 on 1 procs for 1247 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.403563375 -235.404142685 -235.404142685 Force two-norm initial, final = 0.324989 3.8733e-10 Force max component initial, final = 0.274047 2.53063e-10 Final line search alpha, max atom move = 1 2.53063e-10 Iterations, force evaluations = 1247 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26043 | 0.26043 | 0.26043 | 0.0 | 55.52 Neigh | 0.12342 | 0.12342 | 0.12342 | 0.0 | 26.31 Comm | 0.028011 | 0.028011 | 0.028011 | 0.0 | 5.97 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.04 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.21 Other | | 0.05606 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 632 Dangerous builds = 556 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146685 -235.37744 -235.37744 30.642519 -54.279107 54.039082 92.167583 -235.37744 0 1146700 -235.37761 -235.37761 -9.8009489 -3.2620497 -5.7586891 -20.382108 -235.37761 0 1146800 -235.37775 -235.37775 5.2412779 1.1245539 2.8732078 11.726072 -235.37775 0 1146900 -235.37778 -235.37778 -4.6476073 -5.9991591 -5.3496851 -2.5939777 -235.37778 0 1147000 -235.37779 -235.37779 -0.95391512 0.65686591 -0.033773289 -3.484838 -235.37779 0 1147100 -235.37781 -235.37781 0.23922153 -0.072217435 0.14074955 0.64913249 -235.37781 0 1147200 -235.37782 -235.37782 -0.16593869 0.060490925 0.17730067 -0.73560766 -235.37782 0 1147300 -235.37782 -235.37782 -0.013259285 -0.025652114 -0.012153429 -0.0019723129 -235.37782 0 1147400 -235.37782 -235.37782 -0.0017806827 -0.014014028 0.0023653606 0.0063066193 -235.37782 0 1147500 -235.37782 -235.37782 0.043192396 0.048017454 0.043124521 0.038435212 -235.37782 0 1147564 -235.37782 -235.37782 -0.00071409898 0.0034642553 0.0023272846 -0.0079338368 -235.37782 0 Loop time of 0.392392 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.377444072 -235.377819867 -235.377819867 Force two-norm initial, final = 0.260298 2.0321e-05 Force max component initial, final = 0.19749 1.69971e-05 Final line search alpha, max atom move = 1 1.69971e-05 Iterations, force evaluations = 879 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19994 | 0.19994 | 0.19994 | 0.0 | 50.95 Neigh | 0.12288 | 0.12288 | 0.12288 | 0.0 | 31.32 Comm | 0.024391 | 0.024391 | 0.024391 | 0.0 | 6.22 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.19 Other | | 0.04431 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 630 Dangerous builds = 550 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147564 -235.34493 -235.34493 20.662678 -56.416381 21.6531 96.751317 -235.34493 0 1147600 -235.34522 -235.34522 -10.962767 -25.231514 -17.536033 9.8792458 -235.34522 0 1147700 -235.34536 -235.34536 4.3754254 7.2234416 5.6574054 0.24542907 -235.34536 0 1147800 -235.34539 -235.34539 -4.504955 -3.8070581 -4.1350672 -5.5727396 -235.34539 0 1147900 -235.3454 -235.3454 -1.3456435 -3.3227062 -2.2712035 1.5569791 -235.3454 0 1148000 -235.34543 -235.34543 -2.1569344 -1.6425153 -3.6455229 -1.1827651 -235.34543 0 1148100 -235.34543 -235.34543 -0.079693824 -0.05970964 -0.080703272 -0.098668561 -235.34543 0 1148200 -235.34543 -235.34543 -0.051892692 -0.074805217 -0.047246612 -0.033626249 -235.34543 0 1148300 -235.34543 -235.34543 0.055870581 0.03432139 0.06988532 0.063405033 -235.34543 0 1148400 -235.34543 -235.34543 0.0060698742 0.0085560975 0.0068695492 0.002783976 -235.34543 0 1148500 -235.34543 -235.34543 0.0060403003 -0.012818913 0.013226534 0.01771328 -235.34543 0 1148600 -235.34543 -235.34543 0.014748095 0.015887256 0.022840146 0.0055168832 -235.34543 0 1148700 -235.34543 -235.34543 0.011369853 0.0090404808 0.015517169 0.0095519088 -235.34543 0 1148800 -235.34543 -235.34543 0.0090286401 0.0054980797 0.004999593 0.016588248 -235.34543 0 1148900 -235.34543 -235.34543 0.0039319393 0.011835054 0.00063171807 -0.00067095454 -235.34543 0 1149000 -235.34543 -235.34543 -0.00068211006 -0.00038935974 0.0082731132 -0.0099300836 -235.34543 0 1149078 -235.34543 -235.34543 -8.733717e-05 9.933446e-05 0.001464606 -0.001825952 -235.34543 0 Loop time of 0.547608 on 1 procs for 1514 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 = -235.34493499 -235.345434594 -235.345434594 Force two-norm initial, final = 0.249819 5.05073e-06 Force max component initial, final = 0.207322 3.9117e-06 Final line search alpha, max atom move = 1 3.9117e-06 Iterations, force evaluations = 1514 3027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31895 | 0.31895 | 0.31895 | 0.0 | 58.24 Neigh | 0.1244 | 0.1244 | 0.1244 | 0.0 | 22.72 Comm | 0.031925 | 0.031925 | 0.031925 | 0.0 | 5.83 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.05 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.23 Other | | 0.07082 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 624 Dangerous builds = 549 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149078 -235.31402 -235.31402 59.412441 7.9583401 12.447365 157.83162 -235.31402 0 1149100 -235.31521 -235.31521 21.397647 18.101199 18.730261 27.361481 -235.31521 0 1149200 -235.31526 -235.31526 -7.7377777 -10.336825 -8.9026657 -3.9738424 -235.31526 0 1149300 -235.31529 -235.31529 -2.3920773 -0.043567733 -1.3145159 -5.8181483 -235.31529 0 1149400 -235.3153 -235.3153 3.0272792 1.151791 2.1491971 5.7808493 -235.3153 0 1149500 -235.31538 -235.31538 -0.8356257 -0.32198971 -0.585348 -1.5995394 -235.31538 0 1149600 -235.31539 -235.31539 -0.25448537 0.22202858 -0.92362877 -0.061855933 -235.31539 0 1149700 -235.31539 -235.31539 0.16551302 0.13126772 0.22116809 0.14410327 -235.31539 0 1149800 -235.31539 -235.31539 0.076077562 0.093746706 0.062448714 0.072037265 -235.31539 0 1149900 -235.31539 -235.31539 -0.0063434507 -0.015853482 -0.0035704292 0.00039355872 -235.31539 0 1150000 -235.31539 -235.31539 -0.0027832739 -0.0025674933 -0.0029928676 -0.0027894607 -235.31539 0 1150100 -235.31539 -235.31539 -0.0016668426 0.0051155496 -0.0024641453 -0.0076519322 -235.31539 0 1150200 -235.31539 -235.31539 -4.4199018e-05 1.2118186e-05 -6.1751515e-05 -8.2963724e-05 -235.31539 0 1150300 -235.31539 -235.31539 -0.00035002845 -0.00021300721 -0.00055937294 -0.00027770522 -235.31539 0 1150400 -235.31539 -235.31539 -5.090367e-06 1.6061635e-05 -1.4967238e-05 -1.6365499e-05 -235.31539 0 1150500 -235.31539 -235.31539 0.00016211411 0.0002859844 0.00031408953 -0.0001137316 -235.31539 0 1150600 -235.31539 -235.31539 7.7278389e-06 5.4230188e-06 6.5897525e-06 1.1170745e-05 -235.31539 0 1150700 -235.31539 -235.31539 3.115696e-05 3.9419989e-05 8.4369384e-05 -3.0318494e-05 -235.31539 0 1150800 -235.31539 -235.31539 2.2586333e-06 3.5506751e-06 2.7642492e-06 4.6097574e-07 -235.31539 0 1150854 -235.31539 -235.31539 -4.2987613e-09 8.7191142e-08 -1.1194003e-07 1.1852609e-08 -235.31539 0 Loop time of 0.626537 on 1 procs for 1776 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 = -235.314020162 -235.315389808 -235.315389808 Force two-norm initial, final = 0.349572 3.16194e-09 Force max component initial, final = 0.338218 7.35967e-10 Final line search alpha, max atom move = 0.5 3.67983e-10 Iterations, force evaluations = 1776 3550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37057 | 0.37057 | 0.37057 | 0.0 | 59.15 Neigh | 0.13682 | 0.13682 | 0.13682 | 0.0 | 21.84 Comm | 0.036161 | 0.036161 | 0.036161 | 0.0 | 5.77 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.05 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.22 Other | | 0.0813 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 686 Dangerous builds = 607 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150854 -235.29632 -235.29632 104.3945 94.632254 8.5000088 210.05125 -235.29632 0 1150900 -235.29786 -235.29786 19.257342 31.143335 25.28344 1.3452507 -235.29786 0 1151000 -235.29845 -235.29845 -20.231078 -17.672093 -18.963686 -24.057455 -235.29845 0 1151100 -235.29863 -235.29863 -6.7560773 -14.691246 -11.337711 5.7607251 -235.29863 0 1151200 -235.2987 -235.2987 4.0568607 6.6419033 5.5263357 0.0023430226 -235.2987 0 1151300 -235.29876 -235.29876 -6.077225 -5.3125524 -5.6562521 -7.2628706 -235.29876 0 1151400 -235.29878 -235.29878 -2.3454866 -5.4238549 -4.1563827 2.5437779 -235.29878 0 1151500 -235.2988 -235.2988 2.2885032 3.8200009 3.1855284 -0.14001965 -235.2988 0 1151600 -235.29888 -235.29888 -1.0042411 -0.36973293 -0.63446762 -2.0085228 -235.29888 0 1151700 -235.29892 -235.29892 -0.2224085 -0.50014522 -0.4560966 0.28901633 -235.29892 0 1151800 -235.29893 -235.29893 0.017703679 -0.00023107066 -0.025937043 0.079279151 -235.29893 0 1151900 -235.29893 -235.29893 0.001860147 -0.010270077 0.0039071462 0.011943372 -235.29893 0 1152000 -235.29893 -235.29893 0.0012091942 -0.015503895 0.011418131 0.0077133463 -235.29893 0 1152100 -235.29893 -235.29893 0.00016194483 -3.7361693e-05 0.00034185325 0.00018134292 -235.29893 0 1152200 -235.29893 -235.29893 6.1855117e-05 4.7779876e-05 3.9940893e-05 9.7844582e-05 -235.29893 0 1152227 -235.29893 -235.29893 1.0678259e-06 2.62012e-05 1.0847198e-05 -3.384492e-05 -235.29893 0 Loop time of 0.6603 on 1 procs for 1373 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.296315919 -235.298927166 -235.298927166 Force two-norm initial, final = 0.505694 9.98666e-08 Force max component initial, final = 0.450177 7.2524e-08 Final line search alpha, max atom move = 1 7.2524e-08 Iterations, force evaluations = 1373 2745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30294 | 0.30294 | 0.30294 | 0.0 | 45.88 Neigh | 0.24753 | 0.24753 | 0.24753 | 0.0 | 37.49 Comm | 0.042552 | 0.042552 | 0.042552 | 0.0 | 6.44 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.16 Other | | 0.06601 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1314 Dangerous builds = 1159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152227 -235.29572 -235.29572 48.225213 47.738032 1.146798 95.790809 -235.29572 0 1152300 -235.29608 -235.29608 -5.7982233 -12.468206 -10.705279 5.7788149 -235.29608 0 1152400 -235.29614 -235.29614 2.7078071 4.5548648 4.0537293 -0.48517278 -235.29614 0 1152500 -235.29615 -235.29615 -3.6271126 -2.9937909 -3.1617954 -4.7257514 -235.29615 0 1152600 -235.29618 -235.29618 -0.48224417 -1.188016 -1.0055325 0.74681595 -235.29618 0 1152700 -235.29619 -235.29619 0.34157564 -0.079986027 0.72801662 0.37669633 -235.29619 0 1152800 -235.29619 -235.29619 0.1217361 0.10839749 0.21468621 0.042124619 -235.29619 0 1152900 -235.29619 -235.29619 0.068651255 -0.010300335 0.13911091 0.077143194 -235.29619 0 1153000 -235.29619 -235.29619 -0.00022301844 -0.0018512374 0.0048991031 -0.0037169211 -235.29619 0 1153093 -235.29619 -235.29619 0.00045557518 0.00034127499 0.00055034887 0.00047510168 -235.29619 0 Loop time of 0.346873 on 1 procs for 866 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 = -235.295721434 -235.296191599 -235.296191599 Force two-norm initial, final = 0.234717 1.72851e-06 Force max component initial, final = 0.205346 1.18021e-06 Final line search alpha, max atom move = 1 1.18021e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17418 | 0.17418 | 0.17418 | 0.0 | 50.22 Neigh | 0.11294 | 0.11294 | 0.11294 | 0.0 | 32.56 Comm | 0.021635 | 0.021635 | 0.021635 | 0.0 | 6.24 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.18 Other | | 0.03736 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 628 Dangerous builds = 556 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153093 -235.296 -235.296 0.60264813 -1.4995231 -0.23709266 3.5445601 -235.296 0 1153100 -235.296 -235.296 -1.887946 -0.94729156 -1.5615233 -3.1550232 -235.296 0 1153200 -235.296 -235.296 0.010210963 0.010355825 0.019854723 0.00042234056 -235.296 0 1153300 -235.296 -235.296 0.020012226 0.016703624 0.018934182 0.024398873 -235.296 0 1153400 -235.296 -235.296 0.010200678 0.010609974 0.0074503909 0.01254167 -235.296 0 1153500 -235.296 -235.296 -0.020956955 -0.02262035 -0.016752872 -0.023497643 -235.296 0 1153600 -235.296 -235.296 -0.0046540359 -0.0034997334 -0.0028130258 -0.0076493486 -235.296 0 1153700 -235.296 -235.296 -0.00033759111 -0.00020451067 0.00021917416 -0.0010274368 -235.296 0 1153740 -235.296 -235.296 0.00026909218 0.00047169577 -0.00026220038 0.00059778115 -235.296 0 Loop time of 0.177308 on 1 procs for 647 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 = -235.295996893 -235.295997685 -235.295997685 Force two-norm initial, final = 0.0085176 1.81807e-06 Force max component initial, final = 0.00759913 1.28156e-06 Final line search alpha, max atom move = 1 1.28156e-06 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13645 | 0.13645 | 0.13645 | 0.0 | 76.95 Neigh | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.59 Comm | 0.008821 | 0.008821 | 0.008821 | 0.0 | 4.97 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.06 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.28 Other | | 0.0304 | | | 17.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153740 -235.29713 -235.29713 -13.182589 -6.2873106 1.0031861 -34.263644 -235.29713 0 1153800 -235.2972 -235.2972 0.27076852 1.4632605 1.5897852 -2.2407402 -235.2972 0 1153900 -235.29721 -235.29721 -1.6876412 -2.0296532 -1.668322 -1.3649485 -235.29721 0 1154000 -235.29721 -235.29721 -0.033544859 -0.049462608 -0.031056964 -0.020115005 -235.29721 0 1154100 -235.29721 -235.29721 0.068277592 0.068743411 0.070066921 0.066022444 -235.29721 0 1154141 -235.29721 -235.29721 0.024040627 0.028799723 0.02486469 0.01845747 -235.29721 0 Loop time of 0.118941 on 1 procs for 401 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.29713272 -235.297206528 -235.297206528 Force two-norm initial, final = 0.076981 9.14961e-05 Force max component initial, final = 0.0734574 6.17439e-05 Final line search alpha, max atom move = 1 6.17439e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086586 | 0.086586 | 0.086586 | 0.0 | 72.80 Neigh | 0.0070646 | 0.0070646 | 0.0070646 | 0.0 | 5.94 Comm | 0.0060506 | 0.0060506 | 0.0060506 | 0.0 | 5.09 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.06 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.25 Other | | 0.01887 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154141 -235.30594 -235.30594 -90.69228 -92.529684 -0.29838606 -179.24877 -235.30594 0 1154200 -235.307 -235.307 -39.114636 -33.696363 -35.869956 -47.777589 -235.307 0 1154300 -235.3076 -235.3076 -10.623247 -24.5564 -17.678955 10.365615 -235.3076 0 1154400 -235.3078 -235.3078 5.8764942 10.035247 8.0258164 -0.43158134 -235.3078 0 1154500 -235.30788 -235.30788 -8.6683537 -7.4148135 -7.9925832 -10.597664 -235.30788 0 1154600 -235.30791 -235.30791 -3.3558651 -7.7217905 -5.4942323 3.1484274 -235.30791 0 1154700 -235.30794 -235.30794 2.5328503 4.3645853 3.4389126 -0.20494708 -235.30794 0 1154800 -235.30796 -235.30796 -4.3383446 -3.5704555 -3.9450711 -5.4995071 -235.30796 0 1154900 -235.30804 -235.30804 1.2144237 3.1496692 1.9578531 -1.4642512 -235.30804 0 1155000 -235.30807 -235.30807 -6.5425038 -11.04072 0.60957578 -9.196367 -235.30807 0 1155100 -235.30808 -235.30808 -0.0072094948 -0.00054112313 -0.00031506745 -0.020772294 -235.30808 0 1155200 -235.30808 -235.30808 0.013407367 0.043453026 0.001791488 -0.0050224132 -235.30808 0 1155300 -235.30808 -235.30808 0.0096072785 0.0053853848 0.0067414926 0.016694958 -235.30808 0 1155400 -235.30808 -235.30808 0.0077041277 0.0052677484 0.014871875 0.0029727596 -235.30808 0 1155500 -235.30808 -235.30808 0.008891316 0.0089542544 0.019702212 -0.0019825185 -235.30808 0 1155600 -235.30808 -235.30808 3.8619521e-05 4.1210509e-05 4.2352487e-05 3.2295568e-05 -235.30808 0 1155700 -235.30808 -235.30808 7.0191345e-09 -8.0056403e-08 -3.1668588e-08 1.327824e-07 -235.30808 0 1155800 -235.30808 -235.30808 -7.3028564e-10 -8.5629858e-10 -2.3076268e-09 9.7306851e-10 -235.30808 0 1155806 -235.30808 -235.30808 -1.6698666e-09 -2.1633606e-09 1.0788042e-09 -3.9250434e-09 -235.30808 0 Loop time of 0.749612 on 1 procs for 1665 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 = -235.305940821 -235.308076988 -235.308076988 Force two-norm initial, final = 0.442232 1.02276e-11 Force max component initial, final = 0.384278 8.41569e-12 Final line search alpha, max atom move = 1 8.41569e-12 Iterations, force evaluations = 1665 3329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36719 | 0.36719 | 0.36719 | 0.0 | 48.98 Neigh | 0.25269 | 0.25269 | 0.25269 | 0.0 | 33.71 Comm | 0.047565 | 0.047565 | 0.047565 | 0.0 | 6.35 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.04 Modify | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 0.18 Other | | 0.0805 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1292 Dangerous builds = 1149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155806 -235.33279 -235.33279 -81.858539 -51.657265 -4.7792073 -189.13915 -235.33279 0 1155900 -235.33419 -235.33419 20.00039 5.7399884 12.972562 41.288618 -235.33419 0 1156000 -235.33454 -235.33454 -16.877672 -22.607785 -19.42001 -8.6052203 -235.33454 0 1156100 -235.33464 -235.33464 -4.3977757 -0.34610208 -2.4276773 -10.419548 -235.33464 0 1156200 -235.33469 -235.33469 3.9982196 0.89611242 2.5122823 8.5862641 -235.33469 0 1156300 -235.33471 -235.33471 -5.3666397 -7.1352728 -6.1440944 -2.8205518 -235.33471 0 1156400 -235.33473 -235.33473 -2.0840738 0.037058319 -1.073754 -5.2155258 -235.33473 0 1156500 -235.33474 -235.33474 2.8401322 1.303961 2.0983487 5.1180868 -235.33474 0 1156600 -235.33482 -235.33482 0.77142104 5.8607247 -0.53239478 -3.0140668 -235.33482 0 1156700 -235.33483 -235.33483 -1.7160894 -2.2091831 -1.27765 -1.6614351 -235.33483 0 1156800 -235.33483 -235.33483 0.071808962 -0.0032873894 0.28746366 -0.068749386 -235.33483 0 1156900 -235.33483 -235.33483 0.0014359964 -0.025772455 0.033025008 -0.0029445638 -235.33483 0 1157000 -235.33483 -235.33483 0.0084951601 0.010598565 0.0082991268 0.0065877884 -235.33483 0 1157100 -235.33483 -235.33483 0.0065149168 -0.01532482 0.014084866 0.020784705 -235.33483 0 1157200 -235.33483 -235.33483 0.0015770999 0.00043730957 0.0014420617 0.0028519283 -235.33483 0 1157300 -235.33483 -235.33483 0.00095419768 0.00056114945 0.00068246741 0.0016189762 -235.33483 0 1157400 -235.33483 -235.33483 8.2710667e-05 0.00018929982 0.0001224342 -6.3602018e-05 -235.33483 0 1157500 -235.33483 -235.33483 4.5423824e-06 4.1289937e-05 -3.0503818e-05 2.8410281e-06 -235.33483 0 1157571 -235.33483 -235.33483 -3.8743874e-08 -3.4936695e-06 4.0927705e-06 -7.1533264e-07 -235.33483 0 Loop time of 0.795336 on 1 procs for 1765 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 = -235.33279383 -235.334828724 -235.334828724 Force two-norm initial, final = 0.431843 3.59243e-08 Force max component initial, final = 0.405388 8.76634e-09 Final line search alpha, max atom move = 0.5 4.38317e-09 Iterations, force evaluations = 1765 3530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40022 | 0.40022 | 0.40022 | 0.0 | 50.32 Neigh | 0.25537 | 0.25537 | 0.25537 | 0.0 | 32.11 Comm | 0.049629 | 0.049629 | 0.049629 | 0.0 | 6.24 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.03 Modify | 0.0014372 | 0.0014372 | 0.0014372 | 0.0 | 0.18 Other | | 0.08841 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1282 Dangerous builds = 1123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157571 -235.36695 -235.36695 -30.830535 35.525271 -12.624539 -115.39234 -235.36695 0 1157600 -235.36731 -235.36731 17.826686 6.864899 11.621208 34.993951 -235.36731 0 1157700 -235.36755 -235.36755 -12.672336 -16.802853 -14.76419 -6.4499671 -235.36755 0 1157800 -235.3676 -235.3676 -3.0173545 -0.45010169 -1.5927614 -7.0092003 -235.3676 0 1157900 -235.36761 -235.36761 2.8132714 1.3293853 1.9806613 5.1297675 -235.36761 0 1158000 -235.36765 -235.36765 -5.6871889 -5.6369388 1.6968063 -13.121434 -235.36765 0 1158100 -235.36765 -235.36765 -0.051903447 -0.4481388 0.1918183 0.10061016 -235.36765 0 1158200 -235.36765 -235.36765 0.063262804 0.0014757327 0.11818408 0.070128598 -235.36765 0 1158300 -235.36765 -235.36765 0.029430655 0.024556647 0.012441181 0.051294138 -235.36765 0 1158400 -235.36765 -235.36765 0.036048798 0.038844889 0.0088666322 0.060434872 -235.36765 0 1158492 -235.36765 -235.36765 0.012072653 0.0013692509 0.021058965 0.013789744 -235.36765 0 Loop time of 0.40729 on 1 procs for 921 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 = -235.366951825 -235.36765472 -235.36765472 Force two-norm initial, final = 0.267572 6.49841e-05 Force max component initial, final = 0.247281 4.51261e-05 Final line search alpha, max atom move = 1 4.51261e-05 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20653 | 0.20653 | 0.20653 | 0.0 | 50.71 Neigh | 0.12888 | 0.12888 | 0.12888 | 0.0 | 31.64 Comm | 0.025265 | 0.025265 | 0.025265 | 0.0 | 6.20 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.18 Other | | 0.04575 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 652 Dangerous builds = 577 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158492 -235.39612 -235.39612 -28.080633 52.549455 -46.116395 -90.674959 -235.39612 0 1158500 -235.39623 -235.39623 15.419212 29.714476 23.124403 -6.5812422 -235.39623 0 1158600 -235.39643 -235.39643 -10.260983 -8.9468362 -9.2786749 -12.557437 -235.39643 0 1158700 -235.39647 -235.39647 -1.8530663 -4.6409478 -3.6911447 2.7728935 -235.39647 0 1158800 -235.39648 -235.39648 2.4762935 3.4289854 3.0816454 0.91824987 -235.39648 0 1158900 -235.3965 -235.3965 -1.0305562 -1.5497379 -1.2329024 -0.30902833 -235.3965 0 1159000 -235.3965 -235.3965 0.79559895 1.58225 0.97245004 -0.1679032 -235.3965 0 1159100 -235.39651 -235.39651 0.0021564223 0.014755781 -0.0018779909 -0.0064085228 -235.39651 0 1159200 -235.39651 -235.39651 0.00036913613 0.010185505 -9.9842486e-05 -0.008978254 -235.39651 0 1159300 -235.39651 -235.39651 -0.0064441992 -0.0053610836 -0.0098671163 -0.0041043978 -235.39651 0 1159400 -235.39651 -235.39651 -0.00027553367 -0.00059301733 -0.0010354592 0.00080187553 -235.39651 0 1159500 -235.39651 -235.39651 -1.9262794e-05 -3.6214136e-05 1.2317272e-05 -3.3891517e-05 -235.39651 0 1159574 -235.39651 -235.39651 4.0160854e-08 6.9636612e-07 5.8097982e-07 -1.1568634e-06 -235.39651 0 Loop time of 0.41555 on 1 procs for 1082 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 = -235.396122746 -235.396506115 -235.396506115 Force two-norm initial, final = 0.249163 3.19998e-09 Force max component initial, final = 0.194303 2.47948e-09 Final line search alpha, max atom move = 1 2.47948e-09 Iterations, force evaluations = 1082 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22054 | 0.22054 | 0.22054 | 0.0 | 53.07 Neigh | 0.12084 | 0.12084 | 0.12084 | 0.0 | 29.08 Comm | 0.025319 | 0.025319 | 0.025319 | 0.0 | 6.09 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.04 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.20 Other | | 0.04788 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 632 Dangerous builds = 556 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159574 -235.41641 -235.41641 -47.755286 31.264919 -68.923713 -105.60706 -235.41641 0 1159600 -235.4166 -235.4166 6.2663065 12.120148 10.810882 -4.132111 -235.4166 0 1159700 -235.41676 -235.41676 -5.9505014 -5.0811321 -5.2064809 -7.5638911 -235.41676 0 1159800 -235.41682 -235.41682 -5.5504782 -5.6721221 -5.6078295 -5.371483 -235.41682 0 1159900 -235.41684 -235.41684 1.1480585 0.29090858 0.45920206 2.6940649 -235.41684 0 1160000 -235.41684 -235.41684 -0.41356611 -0.88472437 -0.85856293 0.50258896 -235.41684 0 1160100 -235.41684 -235.41684 0.0044030643 0.032175493 -0.0074341675 -0.011532133 -235.41684 0 1160200 -235.41684 -235.41684 -0.0018732581 0.0099455946 -0.011458956 -0.0041064129 -235.41684 0 1160300 -235.41684 -235.41684 -0.00022286156 -0.00013163677 -0.00019246831 -0.00034447961 -235.41684 0 1160309 -235.41684 -235.41684 -6.3073253e-05 0.001910568 -0.0011528818 -0.00094690591 -235.41684 0 Loop time of 0.278442 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 = energy tolerance Energy initial, next-to-last, final = -235.416409964 -235.41684374 -235.41684374 Force two-norm initial, final = 0.281831 5.35668e-06 Force max component initial, final = 0.226291 4.09167e-06 Final line search alpha, max atom move = 1 4.09167e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14554 | 0.14554 | 0.14554 | 0.0 | 52.27 Neigh | 0.084136 | 0.084136 | 0.084136 | 0.0 | 30.22 Comm | 0.017013 | 0.017013 | 0.017013 | 0.0 | 6.11 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.20 Other | | 0.0311 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 472 Dangerous builds = 450 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160309 -235.4277 -235.4277 -90.922346 -20.51607 -91.87288 -160.37809 -235.4277 0 1160400 -235.42851 -235.42851 -5.4192486 -2.4075393 -2.6508948 -11.199312 -235.42851 0 1160500 -235.42856 -235.42856 5.5617684 4.22873 4.3297227 8.1268525 -235.42856 0 1160600 -235.42859 -235.42859 8.9929766 11.219954 10.991235 4.7677404 -235.42859 0 1160700 -235.42866 -235.42866 2.0774243 -7.4056518 10.627726 3.0101993 -235.42866 0 1160800 -235.42867 -235.42867 -0.091539065 -0.14893439 0.046526325 -0.17220913 -235.42867 0 1160900 -235.42867 -235.42867 -0.050724872 0.13416378 -0.1408958 -0.14544259 -235.42867 0 1161000 -235.42867 -235.42867 0.0019938677 0.0024016475 -6.4072441e-05 0.0036440281 -235.42867 0 1161100 -235.42867 -235.42867 -0.0016664819 -0.00062535855 -0.002897888 -0.0014761992 -235.42867 0 1161200 -235.42867 -235.42867 -0.0047111925 -0.0022921693 -0.0067077217 -0.0051336865 -235.42867 0 1161300 -235.42867 -235.42867 -0.0012487659 0.0026906432 -0.0026201633 -0.0038167776 -235.42867 0 1161369 -235.42867 -235.42867 -5.5144382e-05 0.0013863075 -0.00030482391 -0.0012469168 -235.42867 0 Loop time of 0.392223 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.427701236 -235.42866682 -235.42866682 Force two-norm initial, final = 0.403524 4.71439e-06 Force max component initial, final = 0.343625 2.96882e-06 Final line search alpha, max atom move = 1 2.96882e-06 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21239 | 0.21239 | 0.21239 | 0.0 | 54.15 Neigh | 0.10936 | 0.10936 | 0.10936 | 0.0 | 27.88 Comm | 0.023974 | 0.023974 | 0.023974 | 0.0 | 6.11 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.20 Other | | 0.04559 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 634 Dangerous builds = 590 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161369 -235.43346 -235.43346 -127.85171 -59.900808 -106.4382 -217.21612 -235.43346 0 1161400 -235.43515 -235.43515 3.5145641 6.2462093 5.9253625 -1.6278794 -235.43515 0 1161500 -235.43534 -235.43534 -2.4431842 -5.5954769 -5.5499011 3.8158253 -235.43534 0 1161600 -235.43541 -235.43541 -3.623222 -4.2125825 -4.2036418 -2.4534418 -235.43541 0 1161700 -235.43542 -235.43542 -1.2412289 0.058070045 0.039244067 -3.8210008 -235.43542 0 1161800 -235.43551 -235.43551 0.19547526 -1.257943 -0.44365446 2.2880232 -235.43551 0 1161900 -235.43552 -235.43552 -2.7922415 -2.9536387 -2.7029541 -2.7201317 -235.43552 0 1162000 -235.43553 -235.43553 -0.0040156571 0.006250048 0.00182391 -0.020120929 -235.43553 0 1162100 -235.43553 -235.43553 -0.032696487 -0.14125056 -0.07675909 0.11992019 -235.43553 0 1162200 -235.43553 -235.43553 -0.006664858 0.0060652135 -0.01795701 -0.0081027777 -235.43553 0 1162300 -235.43553 -235.43553 -0.007838887 -0.00076458857 -0.017753864 -0.0049982086 -235.43553 0 1162400 -235.43553 -235.43553 -0.0018023028 -0.0032640927 -0.00055278784 -0.0015900279 -235.43553 0 1162435 -235.43553 -235.43553 -0.00010716452 -0.0002118762 1.8097903e-05 -0.00012771527 -235.43553 0 Loop time of 0.399114 on 1 procs for 1066 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 = -235.433464101 -235.435526327 -235.435526327 Force two-norm initial, final = 0.541199 1.2051e-06 Force max component initial, final = 0.465327 4.53667e-07 Final line search alpha, max atom move = 0.5 2.26834e-07 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20983 | 0.20983 | 0.20983 | 0.0 | 52.57 Neigh | 0.1181 | 0.1181 | 0.1181 | 0.0 | 29.59 Comm | 0.024959 | 0.024959 | 0.024959 | 0.0 | 6.25 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.20 Other | | 0.04527 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 702 Dangerous builds = 629 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162435 -235.43739 -235.43739 -134.36169 -69.083977 -110.79962 -223.20149 -235.43739 0 1162500 -235.43876 -235.43876 19.83514 28.497035 30.069767 0.93861922 -235.43876 0 1162600 -235.43923 -235.43923 -6.5840887 -5.2225343 -4.9793123 -9.5504194 -235.43923 0 1162700 -235.43931 -235.43931 -1.3396088 -4.6557602 -5.2930983 5.9300321 -235.43931 0 1162800 -235.43943 -235.43943 -3.9630161 -3.6657338 -3.573019 -4.6502956 -235.43943 0 1162900 -235.4395 -235.4395 -2.6976481 -1.6931861 -1.489864 -4.9098941 -235.4395 0 1163000 -235.43952 -235.43952 -0.074738788 -0.051526568 -0.046615845 -0.12607395 -235.43952 0 1163100 -235.43952 -235.43952 0.11295751 0.10451313 0.12088057 0.11347882 -235.43952 0 1163200 -235.43952 -235.43952 0.027943219 0.019055636 0.032419018 0.032355002 -235.43952 0 1163300 -235.43952 -235.43952 -0.0014814634 -0.0013412665 -0.0018052335 -0.0012978903 -235.43952 0 1163400 -235.43952 -235.43952 -0.013775676 -0.0125635 -0.020084717 -0.0086788107 -235.43952 0 1163401 -235.43952 -235.43952 0.0018096867 0.00072037203 0.0018774361 0.002831252 -235.43952 0 Loop time of 0.401392 on 1 procs for 966 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.437391601 -235.43952252 -235.43952252 Force two-norm initial, final = 0.56148 1.99425e-05 Force max component initial, final = 0.478031 6.06476e-06 Final line search alpha, max atom move = 1 6.06476e-06 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19055 | 0.19055 | 0.19055 | 0.0 | 47.47 Neigh | 0.14258 | 0.14258 | 0.14258 | 0.0 | 35.52 Comm | 0.026301 | 0.026301 | 0.026301 | 0.0 | 6.55 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.17 Other | | 0.04115 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 852 Dangerous builds = 794 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163401 -235.43326 -235.43326 -77.234107 -30.196991 -99.538502 -101.96683 -235.43326 0 1163500 -235.43357 -235.43357 0.81564181 0.08865357 1.5026193 0.85565255 -235.43357 0 1163600 -235.43358 -235.43358 -0.76681169 -0.57830862 -0.9523125 -0.76981396 -235.43358 0 1163700 -235.43358 -235.43358 -0.11360706 -0.16700597 -0.10441205 -0.069403147 -235.43358 0 1163800 -235.43358 -235.43358 -0.031310072 -0.054554822 -0.060631854 0.02125646 -235.43358 0 1163900 -235.43358 -235.43358 -0.0058813974 0.016666937 -0.020057195 -0.014253934 -235.43358 0 1164000 -235.43358 -235.43358 -0.0024450962 0.0022060452 -0.0022851412 -0.0072561927 -235.43358 0 1164100 -235.43358 -235.43358 -0.018159242 -0.023315184 0.0050371077 -0.036199649 -235.43358 0 1164173 -235.43358 -235.43358 0.0005538978 -0.0015995964 0.0030894686 0.00017182117 -235.43358 0 Loop time of 0.212353 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 = -235.433261376 -235.433579178 -235.433579178 Force two-norm initial, final = 0.313733 8.1117e-06 Force max component initial, final = 0.218328 6.61622e-06 Final line search alpha, max atom move = 1 6.61622e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14539 | 0.14539 | 0.14539 | 0.0 | 68.47 Neigh | 0.022724 | 0.022724 | 0.022724 | 0.0 | 10.70 Comm | 0.011593 | 0.011593 | 0.011593 | 0.0 | 5.46 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.25 Other | | 0.03202 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 134 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164173 -235.41077 -235.41077 -5.7682879 3.7574705 -71.422608 50.360274 -235.41077 0 1164200 -235.41096 -235.41096 -7.8081138 -5.1133559 -1.9892863 -16.321699 -235.41096 0 1164300 -235.41104 -235.41104 4.1087471 2.5239711 0.70933352 9.0929366 -235.41104 0 1164400 -235.41106 -235.41106 -2.7697243 -3.2364931 -3.8320607 -1.2406189 -235.41106 0 1164500 -235.41107 -235.41107 1.1658484 1.8812233 -1.4143796 3.0307016 -235.41107 0 1164600 -235.41107 -235.41107 0.37081578 0.11746359 0.64254208 0.35244168 -235.41107 0 1164700 -235.41107 -235.41107 0.0069557667 0.010479481 0.0094108333 0.00097698553 -235.41107 0 1164800 -235.41107 -235.41107 0.0026504877 0.0059578676 0.0019043927 8.9202701e-05 -235.41107 0 1164900 -235.41107 -235.41107 -0.00065086914 -0.0032372601 0.0016053807 -0.00032072807 -235.41107 0 1165000 -235.41107 -235.41107 -0.0039162212 -0.0032826387 -0.0043664469 -0.004099578 -235.41107 0 1165100 -235.41107 -235.41107 2.1357043e-05 -0.0001394472 1.7519084e-05 0.00018599924 -235.41107 0 1165123 -235.41107 -235.41107 0.00020455466 0.00047443296 -0.00038486011 0.00052409114 -235.41107 0 Loop time of 0.331733 on 1 procs for 950 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 = -235.410768939 -235.411068205 -235.411068205 Force two-norm initial, final = 0.191435 1.73563e-06 Force max component initial, final = 0.152905 1.12169e-06 Final line search alpha, max atom move = 1 1.12169e-06 Iterations, force evaluations = 950 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18372 | 0.18372 | 0.18372 | 0.0 | 55.38 Neigh | 0.086743 | 0.086743 | 0.086743 | 0.0 | 26.15 Comm | 0.020016 | 0.020016 | 0.020016 | 0.0 | 6.03 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.04 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.20 Other | | 0.04045 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 477 Dangerous builds = 422 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165123 -235.37174 -235.37174 81.960571 42.040059 -17.718977 221.56063 -235.37174 0 1165200 -235.37446 -235.37446 2.1354445 2.8110511 3.8096063 -0.21432385 -235.37446 0 1165300 -235.37447 -235.37447 -3.8019201 -3.4887208 -3.1224694 -4.7945703 -235.37447 0 1165400 -235.37448 -235.37448 -1.567055 -2.5499718 -4.0469469 1.8957537 -235.37448 0 1165500 -235.37457 -235.37457 -0.84645934 -0.30581884 -0.44104556 -1.7925136 -235.37457 0 1165600 -235.3746 -235.3746 3.50842 4.6704493 2.9532212 2.9015895 -235.3746 0 1165700 -235.37461 -235.37461 -0.01059597 -0.076416464 0.042970359 0.0016581945 -235.37461 0 1165800 -235.37461 -235.37461 -0.00040566238 0.0056674729 -0.0041423474 -0.0027421126 -235.37461 0 1165900 -235.37461 -235.37461 -0.010507214 -0.0093222103 -0.021303622 -0.00089580972 -235.37461 0 1166000 -235.37461 -235.37461 -0.013426218 0.00023156375 -0.017485348 -0.023024868 -235.37461 0 1166060 -235.37461 -235.37461 -0.0060564001 -0.0095303488 -0.0054647491 -0.0031741025 -235.37461 0 Loop time of 0.367402 on 1 procs for 937 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 = -235.371744156 -235.374608518 -235.374608518 Force two-norm initial, final = 0.498091 3.36537e-05 Force max component initial, final = 0.474314 2.04082e-05 Final line search alpha, max atom move = 1 2.04082e-05 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18414 | 0.18414 | 0.18414 | 0.0 | 50.12 Neigh | 0.11825 | 0.11825 | 0.11825 | 0.0 | 32.18 Comm | 0.023392 | 0.023392 | 0.023392 | 0.0 | 6.37 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.18 Other | | 0.04084 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 664 Dangerous builds = 581 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166060 -235.32978 -235.32978 193.08278 102.11659 84.256993 392.87475 -235.32978 0 1166100 -235.33584 -235.33584 -26.669155 -32.804216 -36.655911 -10.547339 -235.33584 0 1166200 -235.33615 -235.33615 -7.216996 -3.9066115 0.23486571 -17.979242 -235.33615 0 1166300 -235.33634 -235.33634 8.7352521 5.3222523 1.102544 19.78096 -235.33634 0 1166400 -235.33647 -235.33647 -13.428138 -15.305922 -18.033858 -6.9446332 -235.33647 0 1166500 -235.33656 -235.33656 -4.3178261 -2.3349704 0.047060319 -10.665568 -235.33656 0 1166600 -235.33663 -235.33663 5.4891823 3.2999477 0.67945239 12.488147 -235.33663 0 1166700 -235.33669 -235.33669 -9.0891011 -10.373438 -12.198417 -4.6954478 -235.33669 0 1166800 -235.33673 -235.33673 -3.1001095 -1.6785237 -0.0019245377 -7.6198801 -235.33673 0 1166900 -235.33677 -235.33677 4.0540944 2.4263077 0.50799706 9.2279784 -235.33677 0 1167000 -235.3368 -235.3368 -6.9668654 -7.9563389 -9.348625 -3.5956324 -235.3368 0 1167100 -235.33682 -235.33682 -2.462362 -1.3367549 -0.019752663 -6.0305784 -235.33682 0 1167200 -235.33685 -235.33685 3.4628841 2.2224205 0.78089718 7.3853346 -235.33685 0 1167300 -235.33687 -235.33687 -5.5195606 -6.276833 -7.3419063 -2.9399427 -235.33687 0 1167400 -235.33688 -235.33688 -2.226288 -1.2031176 -0.011055937 -5.4646906 -235.33688 0 1167500 -235.3369 -235.3369 3.1199239 2.1794964 1.1043148 6.0759605 -235.3369 0 1167600 -235.33691 -235.33691 -4.554312 -5.1509725 -5.9928082 -2.5191555 -235.33691 0 1167700 -235.33693 -235.33693 -1.9202207 -0.99243522 0.087531021 -4.8557578 -235.33693 0 1167800 -235.33694 -235.33694 2.8250167 2.0275498 1.1238667 5.3236335 -235.33694 0 1167900 -235.33695 -235.33695 -3.8202849 -4.3547655 -5.1004011 -2.0056881 -235.33695 0 1168000 -235.33696 -235.33696 -1.5329355 -0.70010554 0.27125652 -4.1699574 -235.33696 0 1168100 -235.33697 -235.33697 2.7721744 2.0841942 1.315266 4.9170628 -235.33697 0 1168200 -235.33698 -235.33698 -3.1715832 -3.6628759 -4.3384472 -1.5134267 -235.33698 0 1168300 -235.33699 -235.33699 -1.2208975 -0.42598519 0.50529773 -3.7420051 -235.33699 0 1168400 -235.337 -235.337 2.5574812 1.9199059 1.2089352 4.5436025 -235.337 0 1168500 -235.337 -235.337 -2.5855252 -3.0394024 -3.6540302 -1.0631431 -235.337 0 1168600 -235.33701 -235.33701 -0.9008946 -0.060681996 0.93217843 -3.5741802 -235.33701 0 1168700 -235.33702 -235.33702 2.347951 1.7552645 1.095028 4.1935604 -235.33702 0 1168800 -235.33704 -235.33704 -13.209981 -18.111447 -24.406023 2.8875269 -235.33704 0 1168900 -235.33718 -235.33718 1.5217197 1.8100669 0.083459656 2.6716325 -235.33718 0 1169000 -235.33718 -235.33718 -1.0745113 -1.9471717 -0.66956496 -0.60679722 -235.33718 0 1169100 -235.33718 -235.33718 0.32120333 0.025359082 0.42058852 0.51766239 -235.33718 0 1169200 -235.33718 -235.33718 0.043655678 0.051848047 0.059957786 0.019161201 -235.33718 0 1169300 -235.33718 -235.33718 0.025704211 0.02890116 -0.025897643 0.074109116 -235.33718 0 1169400 -235.33718 -235.33718 0.013047049 0.014322187 0.018476938 0.0063420226 -235.33718 0 1169484 -235.33718 -235.33718 0.0046390371 0.0017582731 0.00082119617 0.011337642 -235.33718 0 Loop time of 1.8251 on 1 procs for 3424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.329783119 -235.337184385 -235.337184385 Force two-norm initial, final = 0.904798 3.3458e-05 Force max component initial, final = 0.841211 2.42669e-05 Final line search alpha, max atom move = 1 2.42669e-05 Iterations, force evaluations = 3424 6848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71171 | 0.71171 | 0.71171 | 0.0 | 39.00 Neigh | 0.82883 | 0.82883 | 0.82883 | 0.0 | 45.41 Comm | 0.12513 | 0.12513 | 0.12513 | 0.0 | 6.86 Output | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.03 Modify | 0.0025017 | 0.0025017 | 0.0025017 | 0.0 | 0.14 Other | | 0.1564 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 4634 Dangerous builds = 4156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169484 -235.29926 -235.29926 243.90586 119.87968 165.24061 446.5973 -235.29926 0 1169500 -235.30611 -235.30611 -27.294693 -25.368362 -27.007079 -29.508638 -235.30611 0 1169600 -235.30645 -235.30645 4.1168099 5.5881777 6.6889777 0.073274257 -235.30645 0 1169700 -235.3065 -235.3065 -7.9832432 -7.3857421 -7.074864 -9.4891235 -235.3065 0 1169800 -235.30654 -235.30654 -4.0319124 -6.766303 -8.7823329 3.4528986 -235.30654 0 1169900 -235.30679 -235.30679 -2.5010261 -1.152247 -0.24584969 -6.1049815 -235.30679 0 1170000 -235.30681 -235.30681 3.0272363 2.0065278 1.3461154 5.7290657 -235.30681 0 1170100 -235.30682 -235.30682 -3.8807468 -4.5470784 -5.0632661 -2.0318959 -235.30682 0 1170200 -235.30683 -235.30683 -1.4025832 -0.41548151 0.25088244 -4.0431504 -235.30683 0 1170300 -235.30684 -235.30684 2.6200891 1.8506542 1.3548802 4.6547329 -235.30684 0 1170400 -235.30685 -235.30685 -2.4999075 -3.0482536 -3.4647366 -0.98673212 -235.30685 0 1170500 -235.30685 -235.30685 -0.83295601 0.16970842 0.85527395 -3.5238504 -235.30685 0 1170600 -235.30693 -235.30693 1.9465577 -1.3615648 -3.6537407 10.854979 -235.30693 0 1170700 -235.30701 -235.30701 -0.097221011 -0.5667623 0.31194409 -0.036844818 -235.30701 0 1170800 -235.30701 -235.30701 0.2408988 0.17416891 0.19899302 0.34953448 -235.30701 0 1170900 -235.30701 -235.30701 -0.023981601 -0.059074276 -0.05595195 0.043081424 -235.30701 0 1170972 -235.30701 -235.30701 -0.024450205 -0.024991771 -0.016713038 -0.031645805 -235.30701 0 Loop time of 0.770219 on 1 procs for 1488 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.299263506 -235.307011751 -235.307011751 Force two-norm initial, final = 1.06666 0.000105032 Force max component initial, final = 0.956701 6.77755e-05 Final line search alpha, max atom move = 1 6.77755e-05 Iterations, force evaluations = 1488 2976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31647 | 0.31647 | 0.31647 | 0.0 | 41.09 Neigh | 0.33142 | 0.33142 | 0.33142 | 0.0 | 43.03 Comm | 0.052261 | 0.052261 | 0.052261 | 0.0 | 6.79 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.03 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.14 Other | | 0.06875 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1912 Dangerous builds = 1695 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170972 -235.27642 -235.27642 237.38662 122.50584 179.76583 409.88817 -235.27642 0 1171000 -235.28048 -235.28048 3.3633599 4.9346826 5.6489489 -0.49355174 -235.28048 0 1171100 -235.28072 -235.28072 -12.017147 -10.995564 -10.776209 -14.279669 -235.28072 0 1171200 -235.28081 -235.28081 -4.9925236 -9.2895154 -10.690929 5.0028739 -235.28081 0 1171300 -235.28087 -235.28087 3.9011913 5.7529781 6.3585153 -0.40791951 -235.28087 0 1171400 -235.28092 -235.28092 -7.2664631 -6.6285689 -6.4931842 -8.6776361 -235.28092 0 1171500 -235.28095 -235.28095 -3.176938 -5.9518634 -6.8433788 3.2644284 -235.28095 0 1171600 -235.28098 -235.28098 2.670947 4.004009 4.4360314 -0.42719934 -235.28098 0 1171700 -235.28113 -235.28113 9.5588976 9.7604117 9.9142588 9.0020224 -235.28113 0 1171800 -235.28124 -235.28124 -0.79137457 -0.92833457 -0.97671259 -0.46907655 -235.28124 0 1171900 -235.28126 -235.28126 0.010796843 -0.66441674 -0.88246247 1.5792697 -235.28126 0 1172000 -235.28127 -235.28127 -0.16521583 0.49215053 -0.59645257 -0.39134544 -235.28127 0 1172100 -235.28127 -235.28127 0.021937557 -0.014390486 0.04794993 0.032253228 -235.28127 0 1172200 -235.28127 -235.28127 -0.0002139214 -0.0014486802 -0.00079080565 0.0015977216 -235.28127 0 1172300 -235.28127 -235.28127 -0.00070158278 -0.0014084472 -0.002108335 0.0014120339 -235.28127 0 1172400 -235.28127 -235.28127 -1.0634768e-06 -0.00017899457 9.1732944e-05 8.4071198e-05 -235.28127 0 1172500 -235.28127 -235.28127 -8.6728147e-07 1.4329558e-06 3.1158623e-06 -7.1506625e-06 -235.28127 0 1172550 -235.28127 -235.28127 8.0767365e-07 -4.0699929e-08 -6.1107909e-09 2.4698317e-06 -235.28127 0 Loop time of 0.672263 on 1 procs for 1578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.276416033 -235.281268243 -235.281268243 Force two-norm initial, final = 1.00545 5.89054e-09 Force max component initial, final = 0.878545 5.29301e-09 Final line search alpha, max atom move = 1 5.29301e-09 Iterations, force evaluations = 1578 3155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31512 | 0.31512 | 0.31512 | 0.0 | 46.88 Neigh | 0.24317 | 0.24317 | 0.24317 | 0.0 | 36.17 Comm | 0.043937 | 0.043937 | 0.043937 | 0.0 | 6.54 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.03 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.17 Other | | 0.06871 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1396 Dangerous builds = 1229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172550 -235.24962 -235.24962 194.45621 99.149078 148.23313 335.98643 -235.24962 0 1172600 -235.25169 -235.25169 -12.347009 -11.090041 -11.011603 -14.939382 -235.25169 0 1172700 -235.25178 -235.25178 -4.573702 -9.1971908 -9.7317783 5.2078631 -235.25178 0 1172800 -235.25184 -235.25184 3.6281302 5.7947762 6.0432795 -0.95366501 -235.25184 0 1172900 -235.25188 -235.25188 -7.023726 -6.3120796 -6.2677466 -8.4913518 -235.25188 0 1173000 -235.25201 -235.25201 2.8301985 1.7829767 1.684332 5.0232868 -235.25201 0 1173100 -235.25201 -235.25201 -2.5924007 -3.3221552 -3.4114466 -1.0436002 -235.25201 0 1173200 -235.25202 -235.25202 -0.78858584 0.49670497 0.63147392 -3.4939364 -235.25202 0 1173300 -235.25211 -235.25211 0.24761831 -1.7216655 -1.4528873 3.9174078 -235.25211 0 1173400 -235.25212 -235.25212 0.41510095 0.31566263 0.16296447 0.76667575 -235.25212 0 1173500 -235.25213 -235.25213 -0.23620811 0.21939985 -0.32150984 -0.60651435 -235.25213 0 1173600 -235.25213 -235.25213 -0.012359685 -0.11343525 0.011529249 0.064826951 -235.25213 0 1173700 -235.25213 -235.25213 -0.014972979 -0.0487582 -0.039056993 0.042896257 -235.25213 0 1173800 -235.25213 -235.25213 0.011118951 0.014081062 0.0061102215 0.013165569 -235.25213 0 1173900 -235.25213 -235.25213 0.0064817535 0.00093011604 0.0085026878 0.010012457 -235.25213 0 1173933 -235.25213 -235.25213 -0.015670942 -0.010687043 -0.025292834 -0.011032951 -235.25213 0 Loop time of 0.600712 on 1 procs for 1383 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.249624932 -235.252126264 -235.252126264 Force two-norm initial, final = 0.822404 6.65521e-05 Force max component initial, final = 0.720455 5.42451e-05 Final line search alpha, max atom move = 1 5.42451e-05 Iterations, force evaluations = 1383 2765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27906 | 0.27906 | 0.27906 | 0.0 | 46.45 Neigh | 0.22077 | 0.22077 | 0.22077 | 0.0 | 36.75 Comm | 0.039255 | 0.039255 | 0.039255 | 0.0 | 6.53 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.16 Other | | 0.06048 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1260 Dangerous builds = 1125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173933 -235.21754 -235.21754 227.09464 117.704 168.31579 395.26413 -235.21754 0 1174000 -235.22055 -235.22055 10.470605 4.9274039 5.2759825 21.208429 -235.22055 0 1174100 -235.22069 -235.22069 -13.217442 -16.460425 -16.303487 -6.8884151 -235.22069 0 1174200 -235.22078 -235.22078 -5.2712936 -1.5750212 -1.7985924 -12.440267 -235.22078 0 1174300 -235.22085 -235.22085 9.4895629 7.5336916 7.6609778 13.274019 -235.22085 0 1174400 -235.22089 -235.22089 -7.4367037 -9.2616846 -9.1757067 -3.8727197 -235.22089 0 1174500 -235.22092 -235.22092 -3.3491738 -1.0322162 -1.1717004 -7.8436047 -235.22092 0 1174600 -235.22094 -235.22094 3.869179 2.1637189 2.2673449 7.1764731 -235.22094 0 1174700 -235.22114 -235.22114 -6.1522755 2.2040136 1.7209182 -22.381758 -235.22114 0 1174800 -235.22117 -235.22117 -7.4128018 -7.893556 -9.5254127 -4.8194367 -235.22117 0 1174900 -235.22118 -235.22118 2.5376136 2.8897772 3.0091498 1.7139138 -235.22118 0 1175000 -235.22118 -235.22118 -0.15234842 -0.53892344 -0.098495492 0.18037368 -235.22118 0 1175100 -235.22118 -235.22118 0.31901804 0.75348746 0.34394307 -0.14037639 -235.22118 0 1175200 -235.22118 -235.22118 0.015137192 0.021394389 0.013637936 0.01037925 -235.22118 0 1175300 -235.22118 -235.22118 0.012787815 0.025237942 0.0060361838 0.0070893183 -235.22118 0 1175400 -235.22118 -235.22118 -0.064255411 -0.071437124 -0.11522564 -0.0061034642 -235.22118 0 1175500 -235.22118 -235.22118 0.0016214107 0.0078447224 0.00029667036 -0.0032771608 -235.22118 0 1175600 -235.22118 -235.22118 0.0080576821 0.013010172 -0.0022146535 0.013377528 -235.22118 0 1175700 -235.22118 -235.22118 -3.3094561e-05 -6.6086447e-05 -3.7208294e-05 4.011058e-06 -235.22118 0 1175800 -235.22118 -235.22118 -1.7400675e-07 1.1948549e-06 2.3121965e-06 -4.0290717e-06 -235.22118 0 1175812 -235.22118 -235.22118 -2.0706409e-07 2.7534596e-06 -3.2612938e-06 -1.1335806e-07 -235.22118 0 Loop time of 0.760935 on 1 procs for 1879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.217538003 -235.221182138 -235.221182138 Force two-norm initial, final = 0.963867 9.17742e-09 Force max component initial, final = 0.84783 6.99733e-09 Final line search alpha, max atom move = 1 6.99733e-09 Iterations, force evaluations = 1879 3755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38385 | 0.38385 | 0.38385 | 0.0 | 50.44 Neigh | 0.24266 | 0.24266 | 0.24266 | 0.0 | 31.89 Comm | 0.048765 | 0.048765 | 0.048765 | 0.0 | 6.41 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.03 Modify | 0.0015068 | 0.0015068 | 0.0015068 | 0.0 | 0.20 Other | | 0.0839 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1360 Dangerous builds = 1205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175812 -235.21185 -235.21185 84.647763 67.420842 46.608717 139.91373 -235.21185 0 1175900 -235.21223 -235.21223 -9.3500443 -8.3138913 -8.3821362 -11.354106 -235.21223 0 1176000 -235.21227 -235.21227 -2.521547 -5.3748657 -5.347616 3.1578408 -235.21227 0 1176100 -235.21229 -235.21229 2.3804947 3.6767049 3.6638553 -0.1990759 -235.21229 0 1176200 -235.2123 -235.2123 -3.227645 -2.6592359 -2.6867525 -4.3369465 -235.2123 0 1176300 -235.21231 -235.21231 -1.3738438 -2.7734059 -2.7599412 1.4118158 -235.21231 0 1176400 -235.21233 -235.21233 -31.901682 -34.11255 -34.235452 -27.357043 -235.21233 0 1176500 -235.21235 -235.21235 -0.86868746 -1.5540223 -0.1115886 -0.94045151 -235.21235 0 1176600 -235.21235 -235.21235 -0.17936204 -0.79037989 0.32296524 -0.070671491 -235.21235 0 1176700 -235.21235 -235.21235 0.015133421 0.013222054 0.020148137 0.012030073 -235.21235 0 1176800 -235.21235 -235.21235 0.00039593076 0.00092873498 0.00030553525 -4.6477958e-05 -235.21235 0 1176900 -235.21235 -235.21235 0.00024216235 0.00074369634 0.00051207418 -0.00052928346 -235.21235 0 1176971 -235.21235 -235.21235 5.446623e-05 3.0746831e-05 4.1063157e-05 9.1588702e-05 -235.21235 0 Loop time of 0.503135 on 1 procs for 1159 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 = -235.211850142 -235.21235297 -235.21235297 Force two-norm initial, final = 0.35089 2.29952e-07 Force max component initial, final = 0.300221 1.96518e-07 Final line search alpha, max atom move = 1 1.96518e-07 Iterations, force evaluations = 1159 2317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24122 | 0.24122 | 0.24122 | 0.0 | 47.94 Neigh | 0.17601 | 0.17601 | 0.17601 | 0.0 | 34.98 Comm | 0.032312 | 0.032312 | 0.032312 | 0.0 | 6.42 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.18 Other | | 0.05253 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1018 Dangerous builds = 906 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176971 -235.18789 -235.18789 322.62971 216.47048 223.05217 528.36648 -235.18789 0 1177000 -235.19399 -235.19399 12.204441 3.9480829 4.431415 28.233824 -235.19399 0 1177100 -235.1943 -235.1943 -19.510718 -24.264462 -24.146974 -10.120718 -235.1943 0 1177200 -235.19449 -235.19449 -7.5517438 -2.2056003 -2.4971233 -17.952508 -235.19449 0 1177300 -235.19461 -235.19461 8.1441605 4.1190725 4.3367744 15.976635 -235.19461 0 1177400 -235.19507 -235.19507 -6.4471647 -3.0048765 -3.1783542 -13.158263 -235.19507 0 1177500 -235.19526 -235.19526 -0.36527435 -0.59472564 -0.3818151 -0.11928231 -235.19526 0 1177600 -235.19528 -235.19528 -3.0780476 -0.13549585 -3.3939702 -5.7046767 -235.19528 0 1177700 -235.19529 -235.19529 0.36411204 0.86853062 -0.1509967 0.37480219 -235.19529 0 1177800 -235.19529 -235.19529 0.053687428 0.070550734 0.0083407199 0.08217083 -235.19529 0 1177900 -235.19529 -235.19529 0.0254678 0.001268837 0.040450282 0.034684282 -235.19529 0 1178000 -235.19529 -235.19529 0.011944342 0.0034250207 0.026333629 0.0060743752 -235.19529 0 1178087 -235.19529 -235.19529 -0.00012581844 0.00021044018 -4.8099698e-05 -0.00053979579 -235.19529 0 Loop time of 0.484732 on 1 procs for 1116 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.187892369 -235.195291133 -235.195291133 Force two-norm initial, final = 1.32747 1.5846e-06 Force max component initial, final = 1.1339 1.15824e-06 Final line search alpha, max atom move = 1 1.15824e-06 Iterations, force evaluations = 1116 2231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24228 | 0.24228 | 0.24228 | 0.0 | 49.98 Neigh | 0.15856 | 0.15856 | 0.15856 | 0.0 | 32.71 Comm | 0.030422 | 0.030422 | 0.030422 | 0.0 | 6.28 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.18 Other | | 0.05241 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 905 Dangerous builds = 787 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178087 -235.18928 -235.18928 320.13733 241.74196 229.71031 488.95971 -235.18928 0 1178100 -235.19343 -235.19343 -102.5306 -149.82631 -90.324181 -67.441306 -235.19343 0 1178200 -235.1941 -235.1941 -3.8226804 -5.5339072 -5.46756 -0.46657398 -235.1941 0 1178300 -235.19418 -235.19418 0.36370215 0.15254217 0.14549105 0.79307323 -235.19418 0 1178400 -235.19419 -235.19419 -1.1494071 -0.22561377 -1.0066451 -2.2159624 -235.19419 0 1178500 -235.1942 -235.1942 -0.81367807 -0.6775662 -1.29216 -0.47130803 -235.1942 0 1178600 -235.1942 -235.1942 -0.015505583 -0.06983092 0.080280845 -0.056966675 -235.1942 0 1178700 -235.1942 -235.1942 -0.034466626 -0.051460194 -0.0062573471 -0.045682338 -235.1942 0 1178800 -235.1942 -235.1942 0.012302492 0.018158142 0.011509857 0.0072394767 -235.1942 0 1178900 -235.1942 -235.1942 0.0043190164 0.010110275 0.0038248893 -0.00097811547 -235.1942 0 1179000 -235.1942 -235.1942 0.013035018 0.012160581 0.009493939 0.017450534 -235.1942 0 1179100 -235.1942 -235.1942 0.001835621 0.0063252011 -5.846258e-05 -0.00075987546 -235.1942 0 1179141 -235.1942 -235.1942 -0.00050658543 -0.0052179664 -6.2091562e-05 0.0037603016 -235.1942 0 Loop time of 0.350059 on 1 procs for 1054 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.189283042 -235.194197248 -235.194197248 Force two-norm initial, final = 1.28 1.68624e-05 Force max component initial, final = 1.04988 1.12083e-05 Final line search alpha, max atom move = 1 1.12083e-05 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22402 | 0.22402 | 0.22402 | 0.0 | 63.99 Neigh | 0.055473 | 0.055473 | 0.055473 | 0.0 | 15.85 Comm | 0.019567 | 0.019567 | 0.019567 | 0.0 | 5.59 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.05 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.26 Other | | 0.04991 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 284 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179141 -235.19497 -235.19497 248.10433 191.4178 206.18051 346.71466 -235.19497 0 1179200 -235.19661 -235.19661 -3.2318791 -1.144588 -1.143653 -7.4073963 -235.19661 0 1179300 -235.19664 -235.19664 3.6628449 2.1206372 2.0936468 6.7742508 -235.19664 0 1179400 -235.19665 -235.19665 -4.6388836 -5.7299592 -5.7509803 -2.4357113 -235.19665 0 1179500 -235.19666 -235.19666 -1.7428069 -0.25363656 -0.22744898 -4.747335 -235.19666 0 1179600 -235.19668 -235.19668 2.9600472 1.8072211 1.7873581 5.2855623 -235.19668 0 1179700 -235.19668 -235.19668 -3.0173921 -3.8832053 -3.8995873 -1.2693836 -235.19668 0 1179800 -235.19669 -235.19669 -0.97037735 0.34902088 0.37225556 -3.6324085 -235.19669 0 1179900 -235.1967 -235.1967 2.2746494 1.2478448 1.2301692 4.3459343 -235.1967 0 1180000 -235.19675 -235.19675 0.55120035 5.2826805 5.3681836 -8.9972631 -235.19675 0 1180100 -235.19679 -235.19679 4.4898491 3.1790598 5.4967424 4.793745 -235.19679 0 1180200 -235.19679 -235.19679 0.013683937 0.00068110141 0.035185209 0.005185501 -235.19679 0 1180300 -235.19679 -235.19679 0.43932332 0.32572395 0.52233528 0.46991073 -235.19679 0 1180400 -235.19679 -235.19679 0.028769991 -0.036796493 0.038626069 0.084480396 -235.19679 0 1180500 -235.19679 -235.19679 0.0069870516 0.0022370657 0.008129876 0.010594213 -235.19679 0 1180600 -235.19679 -235.19679 -0.028560503 -0.030423885 -0.033370855 -0.021886767 -235.19679 0 1180700 -235.19679 -235.19679 -0.0036837453 0.0037452694 0.001974163 -0.016770668 -235.19679 0 1180800 -235.19679 -235.19679 -0.015478271 -0.034342854 0.007369629 -0.019461587 -235.19679 0 1180900 -235.19679 -235.19679 -0.00023498153 0.00017689197 -0.00019151528 -0.00069032127 -235.19679 0 1181000 -235.19679 -235.19679 -2.9496809e-06 2.5058754e-08 8.7332211e-06 -1.7607322e-05 -235.19679 0 1181100 -235.19679 -235.19679 -2.1606349e-06 -1.2920266e-06 1.0294076e-06 -6.2192856e-06 -235.19679 0 1181137 -235.19679 -235.19679 6.7470076e-06 2.8390953e-05 2.0104152e-06 -1.0160345e-05 -235.19679 0 Loop time of 0.891468 on 1 procs for 1996 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 = -235.194973822 -235.196793382 -235.196793382 Force two-norm initial, final = 0.963228 7.7377e-08 Force max component initial, final = 0.744777 6.10073e-08 Final line search alpha, max atom move = 1 6.10073e-08 Iterations, force evaluations = 1996 3991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43742 | 0.43742 | 0.43742 | 0.0 | 49.07 Neigh | 0.29805 | 0.29805 | 0.29805 | 0.0 | 33.43 Comm | 0.056764 | 0.056764 | 0.056764 | 0.0 | 6.37 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.03 Modify | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.18 Other | | 0.09733 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1514 Dangerous builds = 1357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181137 -235.19826 -235.19826 225.79556 180.74787 187.71134 308.92747 -235.19826 0 1181200 -235.19954 -235.19954 4.0899578 0.94515402 -3.4377255 14.762445 -235.19954 0 1181300 -235.19962 -235.19962 -2.0058712 -2.2265565 -1.5222544 -2.2688028 -235.19962 0 1181400 -235.19962 -235.19962 -0.53202422 -0.47941596 -0.58476669 -0.53189001 -235.19962 0 1181500 -235.19962 -235.19962 0.27711935 0.092098775 0.75666238 -0.017403107 -235.19962 0 1181600 -235.19962 -235.19962 -0.02465317 -0.062281479 -0.0042791363 -0.0073988938 -235.19962 0 1181700 -235.19962 -235.19962 -0.043316444 -0.030394945 -0.048755868 -0.050798519 -235.19962 0 1181800 -235.19962 -235.19962 -0.048653173 -0.070500831 -0.039915077 -0.035543609 -235.19962 0 1181900 -235.19962 -235.19962 -6.862268e-05 -0.0020052263 -0.0018767538 0.003676112 -235.19962 0 1182000 -235.19962 -235.19962 0.00018178081 0.00014151085 0.00022175692 0.00018207465 -235.19962 0 1182100 -235.19962 -235.19962 1.5518963e-07 5.3348807e-07 -8.0034303e-08 1.211512e-08 -235.19962 0 1182141 -235.19962 -235.19962 -9.1028561e-08 -9.5194684e-08 -7.8858899e-08 -9.90321e-08 -235.19962 0 Loop time of 0.309124 on 1 procs for 1004 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 = -235.198256826 -235.199624086 -235.199624086 Force two-norm initial, final = 0.871964 3.45622e-10 Force max component initial, final = 0.663822 2.12823e-10 Final line search alpha, max atom move = 1 2.12823e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20992 | 0.20992 | 0.20992 | 0.0 | 67.91 Neigh | 0.034702 | 0.034702 | 0.034702 | 0.0 | 11.23 Comm | 0.016727 | 0.016727 | 0.016727 | 0.0 | 5.41 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.05 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.27 Other | | 0.04677 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 182 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182141 -235.20113 -235.20113 180.28746 148.25495 148.28151 244.32593 -235.20113 0 1182200 -235.20178 -235.20178 4.5897214 7.4902355 7.4570846 -1.1781559 -235.20178 0 1182300 -235.20184 -235.20184 -7.2326715 -6.5074416 -6.5078619 -8.682711 -235.20184 0 1182400 -235.20186 -235.20186 -2.1870259 -4.8435785 -4.8131988 3.0956997 -235.20186 0 1182500 -235.20192 -235.20192 3.4925507 5.3006358 5.2732554 -0.096238905 -235.20192 0 1182600 -235.20196 -235.20196 0.48615813 0.57204633 0.55269878 0.33372928 -235.20196 0 1182700 -235.20197 -235.20197 -0.041274483 -0.0844186 -0.10651386 0.06710901 -235.20197 0 1182800 -235.20197 -235.20197 -0.013305156 -0.0132946 -0.013567776 -0.013053092 -235.20197 0 1182900 -235.20197 -235.20197 0.014841444 0.020130347 0.003676419 0.020717565 -235.20197 0 1182921 -235.20197 -235.20197 0.00077768662 0.0049768738 -0.0010380584 -0.0016057556 -235.20197 0 Loop time of 0.327653 on 1 procs for 780 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 = -235.201127905 -235.201967453 -235.201967453 Force two-norm initial, final = 0.694821 2.01678e-05 Force max component initial, final = 0.525158 1.06993e-05 Final line search alpha, max atom move = 1 1.06993e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15506 | 0.15506 | 0.15506 | 0.0 | 47.32 Neigh | 0.11758 | 0.11758 | 0.11758 | 0.0 | 35.89 Comm | 0.021146 | 0.021146 | 0.021146 | 0.0 | 6.45 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.19 Other | | 0.03314 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 682 Dangerous builds = 617 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182921 -235.2031 -235.2031 113.3118 92.824645 94.022615 153.08814 -235.2031 0 1183000 -235.20341 -235.20341 -0.91876316 -5.0809482 -5.1188555 7.4435142 -235.20341 0 1183100 -235.20342 -235.20342 1.7956872 2.9837208 0.4923046 1.9110363 -235.20342 0 1183200 -235.20342 -235.20342 0.78030486 0.51824072 1.0641157 0.75855821 -235.20342 0 1183300 -235.20342 -235.20342 -0.0053625777 0.0068297964 -0.029138526 0.0062209967 -235.20342 0 1183400 -235.20342 -235.20342 0.0097150027 0.01628087 0.0063400335 0.0065241048 -235.20342 0 1183500 -235.20342 -235.20342 -0.026344515 -0.037801751 -0.01468052 -0.026551274 -235.20342 0 1183600 -235.20342 -235.20342 -0.0095732464 -0.015021467 -0.0015613916 -0.012136881 -235.20342 0 1183700 -235.20342 -235.20342 0.0024487138 -0.00094987004 0.003334245 0.0049617665 -235.20342 0 1183800 -235.20342 -235.20342 0.00013843527 -0.0009304337 0.00024715683 0.0010985827 -235.20342 0 1183900 -235.20342 -235.20342 2.8815358e-05 -0.00010657889 0.00012067836 7.2346603e-05 -235.20342 0 1184000 -235.20342 -235.20342 3.1027949e-05 2.3187463e-05 1.7804041e-05 5.2092341e-05 -235.20342 0 1184100 -235.20342 -235.20342 6.1692701e-07 4.2579119e-07 2.9976298e-07 1.1252269e-06 -235.20342 0 1184200 -235.20342 -235.20342 1.3741952e-07 1.3794515e-07 1.3065196e-07 1.4366146e-07 -235.20342 0 1184262 -235.20342 -235.20342 5.0861815e-09 1.36989e-08 1.2002787e-08 -1.0443143e-08 -235.20342 0 Loop time of 0.351208 on 1 procs for 1341 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 = -235.203103491 -235.203419754 -235.203419754 Force two-norm initial, final = 0.436433 4.53648e-11 Force max component initial, final = 0.329125 2.94548e-11 Final line search alpha, max atom move = 1 2.94548e-11 Iterations, force evaluations = 1341 2681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25135 | 0.25135 | 0.25135 | 0.0 | 71.57 Neigh | 0.02618 | 0.02618 | 0.02618 | 0.0 | 7.45 Comm | 0.01833 | 0.01833 | 0.01833 | 0.0 | 5.22 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.04 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.28 Other | | 0.05422 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 152 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184262 -235.20385 -235.20385 40.709023 32.63128 34.158584 55.337205 -235.20385 0 1184300 -235.20389 -235.20389 -0.71507724 -0.92300828 -0.83578305 -0.38644039 -235.20389 0 1184400 -235.20389 -235.20389 0.40887927 -0.14450767 -0.11469816 1.4858437 -235.20389 0 1184500 -235.20389 -235.20389 0.090228297 0.13027723 0.083228747 0.057178914 -235.20389 0 1184545 -235.20389 -235.20389 0.00083556241 -0.0019358801 0.002793696 0.0016488713 -235.20389 0 Loop time of 0.0703089 on 1 procs for 283 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203854889 -235.203894471 -235.203894471 Force two-norm initial, final = 0.157023 1.19732e-05 Force max component initial, final = 0.118987 6.00724e-06 Final line search alpha, max atom move = 1 6.00724e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052522 | 0.052522 | 0.052522 | 0.0 | 74.70 Neigh | 0.0027761 | 0.0027761 | 0.0027761 | 0.0 | 3.95 Comm | 0.0035803 | 0.0035803 | 0.0035803 | 0.0 | 5.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.05 Modify | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.26 Other | | 0.01121 | | | 15.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 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 : 1184545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184545 -235.20363 -235.20363 -22.582577 -18.033125 -18.964945 -30.749662 -235.20363 0 1184600 -235.20365 -235.20365 -0.53306121 -0.10496399 -0.0073862711 -1.4868334 -235.20365 0 1184700 -235.20365 -235.20365 0.0010646859 0.024549799 0.012348857 -0.033704598 -235.20365 0 1184800 -235.20365 -235.20365 0.013465895 0.022148035 0.0024612329 0.015788416 -235.20365 0 1184900 -235.20365 -235.20365 8.969482e-05 -7.0462173e-05 0.00022094914 0.00011859749 -235.20365 0 1185000 -235.20365 -235.20365 3.3879906e-06 6.2695161e-05 -3.2122461e-05 -2.0408729e-05 -235.20365 0 1185095 -235.20365 -235.20365 1.8071293e-06 1.099258e-06 1.7566058e-06 2.565524e-06 -235.20365 0 Loop time of 0.153868 on 1 procs for 550 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203634113 -235.203646275 -235.203646275 Force two-norm initial, final = 0.087144 7.77014e-09 Force max component initial, final = 0.0661215 5.51664e-09 Final line search alpha, max atom move = 1 5.51664e-09 Iterations, force evaluations = 550 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10984 | 0.10984 | 0.10984 | 0.0 | 71.39 Neigh | 0.011304 | 0.011304 | 0.011304 | 0.0 | 7.35 Comm | 0.0079331 | 0.0079331 | 0.0079331 | 0.0 | 5.16 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.05 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.27 Other | | 0.0243 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 66 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185095 -235.20225 -235.20225 -94.27789 -77.722212 -79.025107 -126.08635 -235.20225 0 1185100 -235.20228 -235.20228 13.397164 11.566225 11.625498 16.999771 -235.20228 0 1185200 -235.20239 -235.20239 -8.0395707 -10.425066 -10.391494 -3.3021522 -235.20239 0 1185300 -235.20242 -235.20242 -1.9966104 0.11144358 0.087699771 -6.1889747 -235.20242 0 1185400 -235.20245 -235.20245 -0.10888301 0.26473372 -0.53174535 -0.059637407 -235.20245 0 1185500 -235.20246 -235.20246 -0.28448865 -0.13796448 0.26780054 -0.983302 -235.20246 0 1185600 -235.20246 -235.20246 0.075567217 -0.0016947881 0.092525014 0.13587142 -235.20246 0 1185700 -235.20246 -235.20246 0.012623426 -0.004607541 0.00053432061 0.041943499 -235.20246 0 1185765 -235.20246 -235.20246 -0.0064313405 0.00038426819 -0.021127303 0.0014490131 -235.20246 0 Loop time of 0.256859 on 1 procs for 670 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202247139 -235.202456981 -235.202456981 Force two-norm initial, final = 0.362282 4.71693e-05 Force max component initial, final = 0.271118 4.54253e-05 Final line search alpha, max atom move = 1 4.54253e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.132 | 0.132 | 0.132 | 0.0 | 51.39 Neigh | 0.080376 | 0.080376 | 0.080376 | 0.0 | 31.29 Comm | 0.016092 | 0.016092 | 0.016092 | 0.0 | 6.26 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.19 Other | | 0.02781 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5809 ave 5809 max 5809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5809 Ave neighs/atom = 50.0776 Neighbor list builds = 474 Dangerous builds = 450 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185765 -235.19968 -235.19968 -165.4225 -138.45143 -137.76815 -220.04791 -235.19968 0 1185800 -235.19997 -235.19997 22.543862 18.996457 18.966284 29.668846 -235.19997 0 1185900 -235.20019 -235.20019 -12.997732 -16.551522 -16.529616 -5.9120566 -235.20019 0 1186000 -235.20024 -235.20024 -4.0893334 -1.8742437 -1.8762097 -8.5175467 -235.20024 0 1186100 -235.20027 -235.20027 4.3353206 3.2027845 3.1995344 6.603643 -235.20027 0 1186200 -235.20034 -235.20034 -2.5641536 -3.2074047 -3.6917679 -0.7932883 -235.20034 0 1186300 -235.20035 -235.20035 -0.10200582 -0.1137285 -0.064834729 -0.12745423 -235.20035 0 1186400 -235.20035 -235.20035 0.055408797 0.096032734 0.070235731 -4.207335e-05 -235.20035 0 1186500 -235.20035 -235.20035 0.010124108 -0.028949204 0.053833801 0.0054877279 -235.20035 0 1186600 -235.20035 -235.20035 0.037850223 0.046155821 0.023481007 0.043913843 -235.20035 0 1186700 -235.20035 -235.20035 0.02307964 0.02951109 0.016173602 0.023554227 -235.20035 0 1186800 -235.20035 -235.20035 0.032317433 0.039079692 0.020866602 0.037006006 -235.20035 0 1186871 -235.20035 -235.20035 -0.00067953503 -0.0046753853 0.0054556594 -0.0028188792 -235.20035 0 Loop time of 0.452709 on 1 procs for 1106 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199683351 -235.200346384 -235.200346384 Force two-norm initial, final = 0.634893 1.80114e-05 Force max component initial, final = 0.473105 1.17279e-05 Final line search alpha, max atom move = 1 1.17279e-05 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22921 | 0.22921 | 0.22921 | 0.0 | 50.63 Neigh | 0.14403 | 0.14403 | 0.14403 | 0.0 | 31.82 Comm | 0.028554 | 0.028554 | 0.028554 | 0.0 | 6.31 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.18 Other | | 0.04994 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 775 Dangerous builds = 751 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186871 -235.19639 -235.19639 -216.31621 -177.65958 -183.19032 -288.09872 -235.19639 0 1186900 -235.19682 -235.19682 28.850627 21.696862 21.65634 43.198679 -235.19682 0 1187000 -235.19727 -235.19727 -18.679229 -23.654214 -23.702957 -8.680515 -235.19727 0 1187100 -235.19737 -235.19737 -5.7615239 -2.7030493 -2.671384 -11.910138 -235.19737 0 1187200 -235.19742 -235.19742 6.4428631 5.3239074 5.3115861 8.6930959 -235.19742 0 1187300 -235.19745 -235.19745 -5.3601847 -6.7405821 -6.7549457 -2.5850262 -235.19745 0 1187400 -235.19746 -235.19746 -1.9677992 -0.36520105 -0.34794102 -5.1902554 -235.19746 0 1187500 -235.19747 -235.19747 3.0501628 1.9010297 1.8883931 5.3610656 -235.19747 0 1187600 -235.19754 -235.19754 0.55670718 1.9583213 1.9779904 -2.2661902 -235.19754 0 1187700 -235.19756 -235.19756 1.3374055 0.5415677 1.6307134 1.8399354 -235.19756 0 1187800 -235.19757 -235.19757 -0.18480701 -0.041442702 -0.1311043 -0.38187403 -235.19757 0 1187900 -235.19757 -235.19757 -0.12048716 -0.037864146 -0.11518207 -0.20841526 -235.19757 0 1188000 -235.19757 -235.19757 -0.019999032 -0.013540332 -0.027881383 -0.018575382 -235.19757 0 1188100 -235.19757 -235.19757 -0.014956684 -0.021743278 -0.012456935 -0.010669839 -235.19757 0 1188200 -235.19757 -235.19757 -0.0029486917 -0.001017246 -0.012483035 0.0046542061 -235.19757 0 1188300 -235.19757 -235.19757 -8.4645047e-06 0.0012479184 -0.0010180166 -0.00025529537 -235.19757 0 1188374 -235.19757 -235.19757 -6.4841574e-06 0.00087504246 -0.0010663251 0.00017183012 -235.19757 0 Loop time of 0.677582 on 1 procs for 1503 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196386978 -235.197565579 -235.197565579 Force two-norm initial, final = 0.830207 2.99555e-06 Force max component initial, final = 0.619288 2.29168e-06 Final line search alpha, max atom move = 1 2.29168e-06 Iterations, force evaluations = 1503 3006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31047 | 0.31047 | 0.31047 | 0.0 | 45.82 Neigh | 0.2551 | 0.2551 | 0.2551 | 0.0 | 37.65 Comm | 0.043758 | 0.043758 | 0.043758 | 0.0 | 6.46 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.16 Other | | 0.06699 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1386 Dangerous builds = 1318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188374 -235.19327 -235.19327 -239.08363 -189.36054 -204.49642 -323.39393 -235.19327 0 1188400 -235.19375 -235.19375 17.461181 28.28045 28.650961 -4.5478698 -235.19375 0 1188500 -235.19438 -235.19438 -13.254277 -11.307633 -11.243433 -17.211763 -235.19438 0 1188600 -235.19457 -235.19457 -2.2759378 -7.8192431 -8.0684718 9.0599016 -235.19457 0 1188700 -235.19464 -235.19464 2.6475766 5.5349298 5.6728086 -3.2650087 -235.19464 0 1188800 -235.19468 -235.19468 -6.1323631 -5.3804198 -5.3568534 -7.659816 -235.19468 0 1188900 -235.1947 -235.1947 -1.9971585 -4.3750203 -4.4861449 2.8696898 -235.1947 0 1189000 -235.19472 -235.19472 2.4955716 3.7553459 3.8183875 -0.087018433 -235.19472 0 1189100 -235.1948 -235.1948 3.0298492 3.3827806 3.402913 2.303854 -235.1948 0 1189200 -235.19483 -235.19483 2.3088298 1.6700366 2.2024152 3.0540375 -235.19483 0 1189300 -235.19485 -235.19485 -0.64850655 -0.16181433 -0.85935631 -0.92434899 -235.19485 0 1189400 -235.19485 -235.19485 -0.014758309 -0.04846619 -0.023884103 0.028075365 -235.19485 0 1189500 -235.19485 -235.19485 -0.044875403 -0.057058044 -0.034038364 -0.043529802 -235.19485 0 1189599 -235.19485 -235.19485 -0.0050098658 -0.0072067663 -0.0091939629 0.0013711318 -235.19485 0 Loop time of 0.631466 on 1 procs for 1225 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 = -235.193265564 -235.194851153 -235.194851153 Force two-norm initial, final = 0.92071 2.73964e-05 Force max component initial, final = 0.694965 1.97533e-05 Final line search alpha, max atom move = 1 1.97533e-05 Iterations, force evaluations = 1225 2449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25759 | 0.25759 | 0.25759 | 0.0 | 40.79 Neigh | 0.27417 | 0.27417 | 0.27417 | 0.0 | 43.42 Comm | 0.042514 | 0.042514 | 0.042514 | 0.0 | 6.73 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.14 Other | | 0.05616 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1488 Dangerous builds = 1412 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189599 -235.19119 -235.19119 -255.28067 -193.54066 -211.83977 -360.46157 -235.19119 0 1189600 -235.19136 -235.19136 -61.728301 -5.7621953 -21.561317 -157.86139 -235.19136 0 1189700 -235.19339 -235.19339 -7.5121579 -2.562575 -2.600722 -17.373177 -235.19339 0 1189800 -235.19348 -235.19348 7.0898494 4.3750014 4.4360881 12.458459 -235.19348 0 1189900 -235.19353 -235.19353 -7.8921711 -9.7826285 -9.8122525 -4.0816324 -235.19353 0 1190000 -235.19356 -235.19356 -3.8465499 -1.3658211 -1.4072717 -8.7665568 -235.19356 0 1190100 -235.19358 -235.19358 4.2151759 2.5976799 2.6375924 7.4102554 -235.19358 0 1190200 -235.1936 -235.1936 -5.3143539 -6.5600939 -6.5775313 -2.8054364 -235.1936 0 1190300 -235.19362 -235.19362 -2.3319244 -0.55836122 -0.5864238 -5.8509881 -235.19362 0 1190400 -235.19363 -235.19363 3.1130978 1.7531882 1.7854446 5.8006605 -235.19363 0 1190500 -235.19365 -235.19365 -3.9941332 -4.9606604 -4.9725855 -2.0491536 -235.19365 0 1190600 -235.19366 -235.19366 -1.5028345 -0.09521216 -0.11658623 -4.296705 -235.19366 0 1190700 -235.19367 -235.19367 2.8542034 1.7597952 1.7881763 5.0146387 -235.19367 0 1190800 -235.19367 -235.19367 -2.8658585 -3.7221417 -3.7286046 -1.1468292 -235.19367 0 1190900 -235.19368 -235.19368 -0.97962335 0.32277084 0.30441714 -3.566058 -235.19368 0 1191000 -235.19369 -235.19369 2.2711751 1.2355456 1.2601401 4.3178396 -235.19369 0 1191100 -235.1937 -235.1937 -1.8895281 -2.6768897 -2.6784316 -0.31326313 -235.1937 0 1191200 -235.1938 -235.1938 0.066434698 0.072776472 0.18481071 -0.058283094 -235.1938 0 1191300 -235.19381 -235.19381 -0.6074436 -0.20603766 -0.86723523 -0.74905789 -235.19381 0 1191400 -235.19381 -235.19381 0.081653573 0.18022633 0.011142121 0.053592266 -235.19381 0 1191500 -235.19381 -235.19381 0.089974373 -0.049648643 0.081837585 0.23773418 -235.19381 0 1191600 -235.19381 -235.19381 0.0051995991 0.0064531951 0.00099617357 0.0081494285 -235.19381 0 1191700 -235.19381 -235.19381 0.036765014 0.055418541 0.049490567 0.0053859349 -235.19381 0 1191800 -235.19381 -235.19381 -4.7686501e-05 0.0041047757 -0.0034110254 -0.00083680972 -235.19381 0 1191900 -235.19381 -235.19381 8.1220343e-06 -0.00035996285 0.0003568132 2.7515755e-05 -235.19381 0 1192000 -235.19381 -235.19381 8.1825061e-07 -3.419692e-05 3.3162248e-05 3.489424e-06 -235.19381 0 1192065 -235.19381 -235.19381 -8.1247712e-08 2.8922478e-06 -3.2734369e-06 1.3744591e-07 -235.19381 0 Loop time of 1.23492 on 1 procs for 2466 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 = -235.191190267 -235.193807723 -235.193807723 Force two-norm initial, final = 0.994025 2.20477e-08 Force max component initial, final = 0.774377 7.02963e-09 Final line search alpha, max atom move = 1 7.02963e-09 Iterations, force evaluations = 2466 4931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52994 | 0.52994 | 0.52994 | 0.0 | 42.91 Neigh | 0.5066 | 0.5066 | 0.5066 | 0.0 | 41.02 Comm | 0.082361 | 0.082361 | 0.082361 | 0.0 | 6.67 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.03 Modify | 0.0018623 | 0.0018623 | 0.0018623 | 0.0 | 0.15 Other | | 0.1138 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 2748 Dangerous builds = 2562 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192065 -235.19933 -235.19933 -300.75293 -213.58276 -218.39086 -470.28517 -235.19933 0 1192100 -235.20449 -235.20449 -17.785644 -6.3757092 -6.7790173 -40.202204 -235.20449 0 1192200 -235.20545 -235.20545 -11.354992 -14.39794 -14.344967 -5.3220697 -235.20545 0 1192300 -235.20551 -235.20551 -5.0972141 -2.3012647 -2.4341192 -10.556258 -235.20551 0 1192400 -235.20556 -235.20556 6.7341774 5.5489396 5.6328199 9.0207726 -235.20556 0 1192500 -235.20589 -235.20589 -3.2662971 -0.93926404 -1.0149317 -7.8446957 -235.20589 0 1192600 -235.20591 -235.20591 -4.0336179 2.2148136 1.9315219 -16.247189 -235.20591 0 1192700 -235.20598 -235.20598 0.28435091 1.3716288 1.3262718 -1.8448479 -235.20598 0 1192800 -235.20598 -235.20598 0.5702959 0.68020114 0.52537834 0.50530821 -235.20598 0 1192900 -235.20598 -235.20598 0.049056119 0.042534369 0.047701414 0.056932575 -235.20598 0 1193000 -235.20598 -235.20598 0.024265914 0.016314045 0.037332288 0.019151409 -235.20598 0 1193100 -235.20598 -235.20598 0.018005861 0.019459229 0.0052063998 0.029351953 -235.20598 0 1193200 -235.20598 -235.20598 -0.0038462594 0.0047276283 -0.026039808 0.0097734019 -235.20598 0 1193300 -235.20598 -235.20598 0.00838908 0.0075788974 0.0087268233 0.0088615194 -235.20598 0 1193400 -235.20598 -235.20598 1.2405475e-05 6.8900178e-05 0.00021345833 -0.00024514208 -235.20598 0 1193401 -235.20598 -235.20598 -0.00075811303 -0.00067547346 -0.00084588331 -0.00075298231 -235.20598 0 Loop time of 0.56104 on 1 procs for 1336 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19932792 -235.205982854 -235.205982854 Force two-norm initial, final = 1.21306 2.86488e-06 Force max component initial, final = 1.00992 1.8152e-06 Final line search alpha, max atom move = 1 1.8152e-06 Iterations, force evaluations = 1336 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27456 | 0.27456 | 0.27456 | 0.0 | 48.94 Neigh | 0.19107 | 0.19107 | 0.19107 | 0.0 | 34.06 Comm | 0.035304 | 0.035304 | 0.035304 | 0.0 | 6.29 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.04 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.17 Other | | 0.05894 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 1055 Dangerous builds = 989 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193401 -235.22802 -235.22802 -258.74098 -150.45197 -191.04033 -434.73064 -235.22802 0 1193500 -235.23289 -235.23289 -4.4877093 -0.92005716 -0.63194069 -11.91113 -235.23289 0 1193600 -235.23323 -235.23323 -2.0753359 -0.63593865 -0.51977367 -5.0702953 -235.23323 0 1193700 -235.2333 -235.2333 -0.32998339 -0.32534462 -0.83713193 0.17252638 -235.2333 0 1193800 -235.2333 -235.2333 -0.17895421 0.018574955 -0.26164984 -0.29378774 -235.2333 0 1193900 -235.2333 -235.2333 0.36733023 0.3251504 0.37127339 0.40556691 -235.2333 0 1194000 -235.2333 -235.2333 0.014442072 0.022178276 0.0067039136 0.014444027 -235.2333 0 1194100 -235.2333 -235.2333 0.006087675 0.016639054 0.00068399891 0.00093997254 -235.2333 0 1194200 -235.2333 -235.2333 0.011413568 0.0085240687 0.013949881 0.011766755 -235.2333 0 1194300 -235.2333 -235.2333 0.00011441092 -3.2083968e-05 -0.00020303083 0.00057834756 -235.2333 0 1194393 -235.2333 -235.2333 -2.5017432e-05 -7.8208868e-06 -4.8217616e-05 -1.9013792e-05 -235.2333 0 Loop time of 0.324587 on 1 procs for 992 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.228023971 -235.233302312 -235.233302312 Force two-norm initial, final = 1.07804 1.14519e-07 Force max component initial, final = 0.933083 1.03445e-07 Final line search alpha, max atom move = 1 1.03445e-07 Iterations, force evaluations = 992 1983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19386 | 0.19386 | 0.19386 | 0.0 | 59.73 Neigh | 0.070336 | 0.070336 | 0.070336 | 0.0 | 21.67 Comm | 0.018633 | 0.018633 | 0.018633 | 0.0 | 5.74 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.22 Other | | 0.04093 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 392 Dangerous builds = 329 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194393 -235.2619 -235.2619 -203.6832 -103.22372 -156.23343 -351.59245 -235.2619 0 1194400 -235.26249 -235.26249 -55.845491 -12.065849 -15.676789 -139.79384 -235.26249 0 1194500 -235.26392 -235.26392 24.26732 15.966007 14.041891 42.794062 -235.26392 0 1194600 -235.26436 -235.26436 -20.767564 -25.087084 -26.53553 -10.680077 -235.26436 0 1194700 -235.26455 -235.26455 -7.8908525 -3.3770456 -2.1490129 -18.146499 -235.26455 0 1194800 -235.26466 -235.26466 7.8308085 5.0256384 4.298896 14.167891 -235.26466 0 1194900 -235.26472 -235.26472 -9.1158213 -11.026669 -11.68549 -4.6353047 -235.26472 0 1195000 -235.26476 -235.26476 -3.9874199 -1.6758467 -1.0243517 -9.2620612 -235.26476 0 1195100 -235.26485 -235.26485 -6.7025075 5.3334561 8.8052195 -34.246198 -235.26485 0 1195200 -235.26499 -235.26499 0.46674692 0.67322946 0.86165888 -0.13464757 -235.26499 0 1195300 -235.26503 -235.26503 -0.92795275 -1.2725048 -0.40304108 -1.1083124 -235.26503 0 1195400 -235.26505 -235.26505 0.77276456 0.60833095 0.99505014 0.71491258 -235.26505 0 1195500 -235.26505 -235.26505 -0.044829806 0.094773984 -0.13925024 -0.090013161 -235.26505 0 1195600 -235.26505 -235.26505 0.014347454 -0.025086666 0.035211597 0.032917431 -235.26505 0 1195700 -235.26505 -235.26505 0.022013457 0.049667324 0.0078053852 0.0085676611 -235.26505 0 1195800 -235.26505 -235.26505 -0.1059821 -0.044155878 -0.097999884 -0.17579053 -235.26505 0 1195900 -235.26505 -235.26505 0.038358856 0.038047252 0.035824432 0.041204883 -235.26505 0 1196000 -235.26505 -235.26505 0.00012028871 0.00042377562 -0.0002706684 0.00020775892 -235.26505 0 1196100 -235.26505 -235.26505 0.00066066455 0.00061351886 0.00072126054 0.00064721425 -235.26505 0 1196163 -235.26505 -235.26505 5.2763201e-05 0.00011294199 0.00014548852 -0.0001001409 -235.26505 0 Loop time of 0.776544 on 1 procs for 1770 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.261896608 -235.265052749 -235.265052749 Force two-norm initial, final = 0.861563 1.03364e-06 Force max component initial, final = 0.754301 3.12054e-07 Final line search alpha, max atom move = 0.5 1.56027e-07 Iterations, force evaluations = 1770 3539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37781 | 0.37781 | 0.37781 | 0.0 | 48.65 Neigh | 0.26687 | 0.26687 | 0.26687 | 0.0 | 34.37 Comm | 0.049491 | 0.049491 | 0.049491 | 0.0 | 6.37 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.03 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.17 Other | | 0.08085 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1428 Dangerous builds = 1263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196163 -235.29284 -235.29284 -215.56722 -107.33311 -170.66108 -368.70747 -235.29284 0 1196200 -235.29444 -235.29444 -31.736073 -15.367723 -7.5670573 -72.27344 -235.29444 0 1196300 -235.29595 -235.29595 24.427535 15.223533 10.222827 47.836246 -235.29595 0 1196400 -235.29651 -235.29651 -24.782145 -29.26369 -32.515941 -12.566805 -235.29651 0 1196500 -235.29677 -235.29677 -8.3558339 -4.0798834 -1.4818356 -19.505783 -235.29677 0 1196600 -235.29694 -235.29694 7.9272069 4.6439416 2.6550496 16.48263 -235.29694 0 1196700 -235.29702 -235.29702 -11.08087 -13.0871 -14.59625 -5.5592599 -235.29702 0 1196800 -235.29708 -235.29708 -4.2451961 -2.0587558 -0.67354051 -10.003292 -235.29708 0 1196900 -235.29737 -235.29737 -1.0571249 -1.7799398 -1.4159623 0.02452736 -235.29737 0 1197000 -235.2975 -235.2975 2.6173132 2.2519943 2.045873 3.5540722 -235.2975 0 1197100 -235.29751 -235.29751 0.089073639 0.22655233 0.013515793 0.02715279 -235.29751 0 1197200 -235.29751 -235.29751 -0.25885119 -0.12216934 -0.2818037 -0.37258054 -235.29751 0 1197300 -235.29751 -235.29751 0.063134527 0.023175663 0.028059233 0.13816869 -235.29751 0 1197400 -235.29751 -235.29751 0.096693289 0.23311921 0.044831065 0.012129588 -235.29751 0 1197500 -235.29751 -235.29751 0.03260757 0.078411213 0.017976453 0.0014350452 -235.29751 0 1197600 -235.29751 -235.29751 -0.025042961 0.030715484 -0.032510898 -0.073333469 -235.29751 0 1197700 -235.29751 -235.29751 -0.0057314379 -0.0056377207 -0.0041092144 -0.0074473786 -235.29751 0 1197715 -235.29751 -235.29751 0.01048126 0.0038469922 0.010603549 0.016993239 -235.29751 0 Loop time of 0.681008 on 1 procs for 1552 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 = -235.292841709 -235.297514999 -235.297514999 Force two-norm initial, final = 0.909712 4.73029e-05 Force max component initial, final = 0.790744 3.64505e-05 Final line search alpha, max atom move = 1 3.64505e-05 Iterations, force evaluations = 1552 3104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32556 | 0.32556 | 0.32556 | 0.0 | 47.81 Neigh | 0.24186 | 0.24186 | 0.24186 | 0.0 | 35.51 Comm | 0.043351 | 0.043351 | 0.043351 | 0.0 | 6.37 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.03 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.17 Other | | 0.06888 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1366 Dangerous builds = 1206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197715 -235.32846 -235.32846 -206.08736 -92.065207 -157.60105 -368.59583 -235.32846 0 1197800 -235.33343 -235.33343 -12.34796 -14.21066 -16.567928 -6.2652913 -235.33343 0 1197900 -235.3335 -235.3335 -4.5604504 -2.4996498 -0.37852642 -10.803175 -235.3335 0 1198000 -235.33356 -235.33356 5.4696511 3.385621 1.3074571 11.715875 -235.33356 0 1198100 -235.33361 -235.33361 -8.5264694 -9.8097479 -11.422238 -4.3474227 -235.33361 0 1198200 -235.33365 -235.33365 -3.2671525 -1.7848114 -0.26726556 -7.7493804 -235.33365 0 1198300 -235.33368 -235.33368 4.0604004 2.4976597 0.93125724 8.7522842 -235.33368 0 1198400 -235.33371 -235.33371 -6.547675 -7.5262957 -8.7608758 -3.3558535 -235.33371 0 1198500 -235.33373 -235.33373 -2.6540408 -1.4384291 -0.1878166 -6.3358766 -235.33373 0 1198600 -235.33375 -235.33375 3.5155556 2.3797939 1.2492482 6.9176247 -235.33375 0 1198700 -235.33377 -235.33377 -5.1381574 -5.8601506 -6.7833479 -2.7709738 -235.33377 0 1198800 -235.33378 -235.33378 -2.3169292 -1.2229001 -0.091872834 -5.6360146 -235.33378 0 1198900 -235.3338 -235.3338 3.0902496 2.2037563 1.3268915 5.7401009 -235.3338 0 1199000 -235.33381 -235.33381 -4.2881937 -4.8759669 -5.6321354 -2.3564789 -235.33381 0 1199100 -235.33382 -235.33382 -1.8108636 -0.86536613 0.11925497 -4.6864798 -235.33382 0 1199200 -235.33383 -235.33383 2.8286952 2.0470295 1.274323 5.164733 -235.33383 0 1199300 -235.33384 -235.33384 -3.5488137 -4.0885726 -4.7734795 -1.7843891 -235.33384 0 1199400 -235.33385 -235.33385 -1.4329423 -0.57945117 0.31621346 -4.0355891 -235.33385 0 1199500 -235.33386 -235.33386 2.7432205 2.0533701 1.3764672 4.7998241 -235.33386 0 1199600 -235.33387 -235.33387 -2.9195785 -3.4187164 -4.0431133 -1.2969058 -235.33387 0 1199700 -235.33387 -235.33387 -1.1130138 -0.29466942 0.57236644 -3.6167383 -235.33387 0 1199800 -235.33388 -235.33388 2.4525963 1.8024787 1.1594489 4.3958612 -235.33388 0 1199900 -235.33389 -235.33389 -2.2737545 -2.6990459 -3.2260183 -0.89619925 -235.33389 0 1200000 -235.3339 -235.3339 -0.83480339 0.010796226 0.91647176 -3.4316782 -235.3339 0 1200100 -235.33392 -235.33392 -36.339191 -26.094328 -15.855627 -67.067618 -235.33392 0 1200200 -235.33404 -235.33404 -2.8119763 -6.8146342 -0.43512284 -1.1861717 -235.33404 0 1200300 -235.33405 -235.33405 -0.69642896 -0.55413076 -0.75647563 -0.77868048 -235.33405 0 1200400 -235.33405 -235.33405 0.38084223 0.44747949 0.14580118 0.54924602 -235.33405 0 1200500 -235.33405 -235.33405 -0.02350623 -0.026705447 -0.021480159 -0.022333084 -235.33405 0 1200600 -235.33405 -235.33405 0.020861403 0.011523051 0.030566158 0.020495 -235.33405 0 1200700 -235.33405 -235.33405 0.00031400969 -0.0011261621 0.0011674736 0.0009007175 -235.33405 0 1200800 -235.33405 -235.33405 0.00032451545 0.00016827992 7.0827748e-05 0.00073443866 -235.33405 0 1200900 -235.33405 -235.33405 -5.1762792e-08 2.0280054e-05 -1.5528616e-05 -4.9067264e-06 -235.33405 0 1200912 -235.33405 -235.33405 -1.0388093e-09 1.2286898e-06 -1.2865329e-06 5.4726657e-08 -235.33405 0 Loop time of 1.80677 on 1 procs for 3197 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 = -235.32846191 -235.334053257 -235.334053257 Force two-norm initial, final = 0.89181 6.39572e-09 Force max component initial, final = 0.790145 2.75712e-09 Final line search alpha, max atom move = 0.5 1.37856e-09 Iterations, force evaluations = 3197 6394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73082 | 0.73082 | 0.73082 | 0.0 | 40.45 Neigh | 0.792 | 0.792 | 0.792 | 0.0 | 43.83 Comm | 0.12019 | 0.12019 | 0.12019 | 0.0 | 6.65 Output | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.03 Modify | 0.002614 | 0.002614 | 0.002614 | 0.0 | 0.14 Other | | 0.1607 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 4044 Dangerous builds = 3619 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200912 -235.36782 -235.36782 -182.66106 -96.955723 -107.65681 -343.37064 -235.36782 0 1201000 -235.37258 -235.37258 6.8695296 9.0046006 12.11874 -0.51475231 -235.37258 0 1201100 -235.37272 -235.37272 -12.505644 -11.584231 -10.73002 -15.202681 -235.37272 0 1201200 -235.37281 -235.37281 -5.6916781 -8.7668526 -13.127209 4.8190274 -235.37281 0 1201300 -235.37289 -235.37289 4.2774562 5.4620122 7.2351298 0.13522671 -235.37289 0 1201400 -235.37294 -235.37294 -7.8040511 -7.2433744 -6.7139366 -9.4548421 -235.37294 0 1201500 -235.37298 -235.37298 -3.8636273 -5.9252877 -8.8677754 3.2021812 -235.37298 0 1201600 -235.37301 -235.37301 3.0255014 3.8694414 5.1329937 0.074069175 -235.37301 0 1201700 -235.37304 -235.37304 -5.8508416 -5.4355972 -5.042336 -7.0745916 -235.37304 0 1201800 -235.37306 -235.37306 -2.6586574 -4.1971707 -6.3832777 2.6044763 -235.37306 0 1201900 -235.37308 -235.37308 2.3619671 3.0953211 4.1775007 -0.18692046 -235.37308 0 1202000 -235.37323 -235.37323 8.8936023 8.6844396 8.6708835 9.3254839 -235.37323 0 1202100 -235.37334 -235.37334 -0.79739525 -0.68901357 -0.82234807 -0.8808241 -235.37334 0 1202200 -235.37336 -235.37336 -1.0003881 -2.1638926 -0.17582024 -0.66145152 -235.37336 0 1202300 -235.37336 -235.37336 0.055641191 0.05812101 0.093576583 0.015225981 -235.37336 0 1202400 -235.37336 -235.37336 0.035838213 0.18876557 -0.059405976 -0.021844955 -235.37336 0 1202500 -235.37336 -235.37336 0.05566532 0.08679828 0.051000861 0.029196818 -235.37336 0 1202600 -235.37336 -235.37336 0.018770167 0.027599345 0.014894789 0.013816367 -235.37336 0 1202700 -235.37336 -235.37336 0.027947043 0.03791754 0.032505588 0.013417999 -235.37336 0 1202800 -235.37336 -235.37336 -1.616327e-05 7.142219e-05 -0.00022151404 0.00010160204 -235.37336 0 1202900 -235.37336 -235.37336 -4.4718349e-07 -4.6122099e-07 -4.818764e-07 -3.9845307e-07 -235.37336 0 1203000 -235.37336 -235.37336 -4.1951526e-08 -5.9786553e-08 -3.5016971e-08 -3.1051053e-08 -235.37336 0 1203009 -235.37336 -235.37336 7.2470542e-09 -1.2286679e-09 2.2203278e-08 7.6655288e-10 -235.37336 0 Loop time of 1.33901 on 1 procs for 2097 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.367815064 -235.373361767 -235.373361767 Force two-norm initial, final = 0.810123 4.80109e-11 Force max component initial, final = 0.735715 4.75505e-11 Final line search alpha, max atom move = 1 4.75505e-11 Iterations, force evaluations = 2097 4193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55801 | 0.55801 | 0.55801 | 0.0 | 41.67 Neigh | 0.55214 | 0.55214 | 0.55214 | 0.0 | 41.23 Comm | 0.070955 | 0.070955 | 0.070955 | 0.0 | 5.30 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.03 Modify | 0.0018549 | 0.0018549 | 0.0018549 | 0.0 | 0.14 Other | | 0.1557 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1928 Dangerous builds = 1715 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203009 -235.40768 -235.40768 -121.85811 -79.369563 -19.689411 -266.51534 -235.40768 0 1203100 -235.41021 -235.41021 18.72261 26.296498 33.671832 -3.800501 -235.41021 0 1203200 -235.411 -235.411 -24.433687 -22.466012 -20.98237 -29.852681 -235.411 0 1203300 -235.41126 -235.41126 -7.4823177 -12.209132 -17.412497 7.174675 -235.41126 0 1203400 -235.41137 -235.41137 4.4229465 6.0721172 7.9592222 -0.76249996 -235.41137 0 1203500 -235.41143 -235.41143 -8.3241381 -7.6951523 -7.160098 -10.117164 -235.41143 0 1203600 -235.41147 -235.41147 -3.6061116 -5.7998956 -8.3241367 3.3056973 -235.41147 0 1203700 -235.4115 -235.4115 2.6297526 3.5751888 4.6927293 -0.37866042 -235.4115 0 1203800 -235.41165 -235.41165 -3.4429542 -3.3022677 -3.2167384 -3.8098565 -235.41165 0 1203900 -235.41173 -235.41173 -1.1258982 -0.97365112 -1.1660992 -1.2379444 -235.41173 0 1204000 -235.41174 -235.41174 0.028718528 0.23339089 -0.27605833 0.12882302 -235.41174 0 1204100 -235.41174 -235.41174 -0.0031394431 0.012425877 -0.01961834 -0.0022258659 -235.41174 0 1204200 -235.41174 -235.41174 0.038175784 0.031640575 0.057107885 0.025778892 -235.41174 0 1204300 -235.41174 -235.41174 0.0067525097 0.014998412 0.0093625283 -0.0041034118 -235.41174 0 1204302 -235.41174 -235.41174 0.0087975384 0.005711874 0.0085581944 0.012122547 -235.41174 0 Loop time of 1.45898 on 1 procs for 1293 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.407676452 -235.411742686 -235.411742686 Force two-norm initial, final = 0.610374 4.35919e-05 Force max component initial, final = 0.570794 2.59746e-05 Final line search alpha, max atom move = 1 2.59746e-05 Iterations, force evaluations = 1293 2585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56145 | 0.56145 | 0.56145 | 0.0 | 38.48 Neigh | 0.63017 | 0.63017 | 0.63017 | 0.0 | 43.19 Comm | 0.081213 | 0.081213 | 0.081213 | 0.0 | 5.57 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.08 Other | | 0.1847 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1396 Dangerous builds = 1226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204302 -235.43892 -235.43892 -38.611042 -28.093079 45.352597 -133.09264 -235.43892 0 1204400 -235.44011 -235.44011 -3.1330078 -6.3687267 -12.300893 9.2705968 -235.44011 0 1204500 -235.44013 -235.44013 -0.13863644 0.43639406 -0.15570407 -0.6965993 -235.44013 0 1204600 -235.44013 -235.44013 0.035414336 0.0025366976 0.08403482 0.01967149 -235.44013 0 1204700 -235.44013 -235.44013 0.010573165 -0.014639604 0.021544621 0.024814479 -235.44013 0 1204800 -235.44013 -235.44013 0.039487636 0.024858199 0.045575598 0.04802911 -235.44013 0 1204900 -235.44013 -235.44013 0.0050359373 0.010903971 -0.0047378678 0.0089417083 -235.44013 0 1204917 -235.44013 -235.44013 -0.004211876 -0.014474548 -0.00023794388 0.0020768638 -235.44013 0 Loop time of 0.497617 on 1 procs for 615 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.438916754 -235.440125641 -235.440125641 Force two-norm initial, final = 0.316247 3.68901e-05 Force max component initial, final = 0.284972 3.09916e-05 Final line search alpha, max atom move = 1 3.09916e-05 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33983 | 0.33983 | 0.33983 | 0.0 | 68.29 Neigh | 0.051782 | 0.051782 | 0.051782 | 0.0 | 10.41 Comm | 0.042048 | 0.042048 | 0.042048 | 0.0 | 8.45 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.13 Other | | 0.06322 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 144 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204917 -235.45259 -235.45259 31.35334 2.1244199 80.977112 10.958488 -235.45259 0 1205000 -235.45264 -235.45264 -0.032005353 -0.043058977 -0.041222941 -0.01173414 -235.45264 0 1205100 -235.45264 -235.45264 -5.0681536e-05 -0.0010479511 0.0015959853 -0.0007000788 -235.45264 0 1205200 -235.45264 -235.45264 0.00088012234 0.0019453997 -0.0018232517 0.0025182189 -235.45264 0 1205274 -235.45264 -235.45264 -0.0022039031 0.0015009027 0.0042973149 -0.012409927 -235.45264 0 Loop time of 0.186287 on 1 procs for 357 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.452589158 -235.452639616 -235.452639616 Force two-norm initial, final = 0.175274 2.84107e-05 Force max component initial, final = 0.173376 2.65749e-05 Final line search alpha, max atom move = 1 2.65749e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13623 | 0.13623 | 0.13623 | 0.0 | 73.13 Neigh | 0.0035937 | 0.0035937 | 0.0035937 | 0.0 | 1.93 Comm | 0.0066543 | 0.0066543 | 0.0066543 | 0.0 | 3.57 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.03 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.20 Other | | 0.03937 | | | 21.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 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 : 1205274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205274 -235.45109 -235.45109 85.562601 26.96848 92.670833 137.04849 -235.45109 0 1205300 -235.45172 -235.45172 -12.133018 -15.047014 -15.707643 -5.6443974 -235.45172 0 1205400 -235.45178 -235.45178 -4.1872945 -1.5129554 -1.6127346 -9.4361936 -235.45178 0 1205500 -235.45181 -235.45181 3.737528 2.1853867 2.2375303 6.789667 -235.45181 0 1205600 -235.45182 -235.45182 -4.5441097 -5.5255872 -5.4933062 -2.6134359 -235.45182 0 1205700 -235.4519 -235.4519 -0.63139318 -0.66736188 -0.68863855 -0.5381791 -235.4519 0 1205800 -235.45191 -235.45191 0.025692946 0.0874509 0.058785485 -0.069157548 -235.45191 0 1205900 -235.45191 -235.45191 -0.23534698 -1.0914094 0.021123359 0.3642451 -235.45191 0 1206000 -235.45191 -235.45191 0.35833821 0.19357967 1.0132992 -0.13186422 -235.45191 0 1206100 -235.45191 -235.45191 -0.010516062 -0.013412462 -0.0076402671 -0.010495456 -235.45191 0 1206200 -235.45191 -235.45191 -0.0032700404 0.003039933 0.0016529912 -0.014503045 -235.45191 0 1206300 -235.45191 -235.45191 -0.0011997383 -0.0005500299 -0.0016973465 -0.0013518385 -235.45191 0 1206400 -235.45191 -235.45191 0.009205628 0.010122916 0.0075348309 0.0099591377 -235.45191 0 1206500 -235.45191 -235.45191 0.0024170348 0.0021913785 0.0031382152 0.0019215108 -235.45191 0 1206600 -235.45191 -235.45191 1.6100343e-05 1.6584353e-05 6.0266036e-05 -2.854936e-05 -235.45191 0 1206700 -235.45191 -235.45191 -1.7552814e-05 -2.0320042e-05 -1.3278882e-05 -1.9059516e-05 -235.45191 0 1206800 -235.45191 -235.45191 -3.8737663e-06 -5.0422896e-06 -5.769588e-06 -8.0942114e-07 -235.45191 0 1206876 -235.45191 -235.45191 4.7110793e-07 2.2089189e-07 5.3732702e-07 6.5510489e-07 -235.45191 0 Loop time of 1.33081 on 1 procs for 1602 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.451086752 -235.451910917 -235.451910917 Force two-norm initial, final = 0.363285 1.8763e-09 Force max component initial, final = 0.29345 1.4026e-09 Final line search alpha, max atom move = 1 1.4026e-09 Iterations, force evaluations = 1602 3202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71746 | 0.71746 | 0.71746 | 0.0 | 53.91 Neigh | 0.36123 | 0.36123 | 0.36123 | 0.0 | 27.14 Comm | 0.087319 | 0.087319 | 0.087319 | 0.0 | 6.56 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.02 Modify | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 0.13 Other | | 0.1627 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 746 Dangerous builds = 699 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206876 -235.44402 -235.44402 117.08424 47.443581 91.905772 211.90337 -235.44402 0 1206900 -235.446 -235.446 10.722454 3.0924756 1.1405169 27.93437 -235.446 0 1207000 -235.44613 -235.44613 3.6937124 2.431981 4.8129083 3.8362479 -235.44613 0 1207100 -235.44614 -235.44614 -2.9329935 -2.3261837 -2.1312098 -4.3415868 -235.44614 0 1207200 -235.44615 -235.44615 -0.086704023 -0.087243553 -0.05384557 -0.11902295 -235.44615 0 1207300 -235.44615 -235.44615 -0.047199723 0.080247314 -0.17443198 -0.047414505 -235.44615 0 1207400 -235.44615 -235.44615 -0.0045257517 -0.0077165236 -0.0044815175 -0.001379214 -235.44615 0 1207500 -235.44615 -235.44615 -0.02649217 -0.03288545 0.0090655687 -0.055656629 -235.44615 0 1207600 -235.44615 -235.44615 0.00025730537 -0.00038839208 0.0041793577 -0.0030190495 -235.44615 0 1207700 -235.44615 -235.44615 -0.0046917817 -0.0039870514 -0.0050340497 -0.005054244 -235.44615 0 1207800 -235.44615 -235.44615 -0.0008910623 -0.00055808753 -0.0021921251 7.7025766e-05 -235.44615 0 1207900 -235.44615 -235.44615 0.00016086841 0.0010106706 -0.0016736537 0.0011455883 -235.44615 0 1208000 -235.44615 -235.44615 -3.5420186e-06 5.697305e-06 -9.6945723e-06 -6.6287886e-06 -235.44615 0 1208100 -235.44615 -235.44615 -4.1142612e-09 -2.5703924e-09 6.5341452e-08 -7.5113843e-08 -235.44615 0 1208200 -235.44615 -235.44615 -6.3487738e-10 -3.1982479e-09 5.7653371e-09 -4.4717213e-09 -235.44615 0 1208210 -235.44615 -235.44615 9.1303847e-10 3.4265023e-10 1.0590073e-09 1.3374579e-09 -235.44615 0 Loop time of 0.953783 on 1 procs for 1334 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.444020932 -235.446146321 -235.446146321 Force two-norm initial, final = 0.513812 4.04582e-12 Force max component initial, final = 0.45381 2.86364e-12 Final line search alpha, max atom move = 1 2.86364e-12 Iterations, force evaluations = 1334 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68242 | 0.68242 | 0.68242 | 0.0 | 71.55 Neigh | 0.099632 | 0.099632 | 0.099632 | 0.0 | 10.45 Comm | 0.056519 | 0.056519 | 0.056519 | 0.0 | 5.93 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.03 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.13 Other | | 0.1137 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 143 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208210 -235.43575 -235.43575 88.490387 19.989898 77.387471 168.09379 -235.43575 0 1208300 -235.43691 -235.43691 -0.77793024 -0.38488008 -0.45770064 -1.49121 -235.43691 0 1208400 -235.43694 -235.43694 0.16357445 0.76592069 -0.53745331 0.26225598 -235.43694 0 1208500 -235.43695 -235.43695 0.39071491 1.5754741 0.2637675 -0.66709683 -235.43695 0 1208600 -235.43695 -235.43695 -0.0044092794 0.017820751 -0.0022230076 -0.028825582 -235.43695 0 1208700 -235.43695 -235.43695 0.0034337569 0.0068707179 0.01708783 -0.013657277 -235.43695 0 1208800 -235.43695 -235.43695 0.02380692 0.019433815 0.019817118 0.032169825 -235.43695 0 1208900 -235.43695 -235.43695 0.0023329592 -0.00033827235 -0.0058915952 0.013228745 -235.43695 0 1209000 -235.43695 -235.43695 -0.00057697575 0.0014342701 -0.0011177875 -0.0020474098 -235.43695 0 1209100 -235.43695 -235.43695 -0.005979249 -0.006320896 -0.0041762839 -0.0074405671 -235.43695 0 1209200 -235.43695 -235.43695 -0.00056674573 -0.00030646714 -0.0010024659 -0.00039130414 -235.43695 0 1209300 -235.43695 -235.43695 0.001700977 0.0015967304 0.00031423119 0.0031919694 -235.43695 0 1209400 -235.43695 -235.43695 -0.0004507035 -0.001334152 -0.00037276609 0.00035480763 -235.43695 0 1209500 -235.43695 -235.43695 -3.7080482e-05 -2.2708869e-05 -1.5068915e-05 -7.3463663e-05 -235.43695 0 1209600 -235.43695 -235.43695 1.2473579e-05 2.9295592e-05 1.7321034e-05 -9.1958904e-06 -235.43695 0 1209626 -235.43695 -235.43695 1.2838829e-06 1.2657849e-06 1.3418142e-06 1.2440496e-06 -235.43695 0 Loop time of 0.711672 on 1 procs for 1416 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.435754082 -235.436946498 -235.436946498 Force two-norm initial, final = 0.405708 1.43559e-08 Force max component initial, final = 0.360068 2.97087e-09 Final line search alpha, max atom move = 0.5 1.48543e-09 Iterations, force evaluations = 1416 2830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46865 | 0.46865 | 0.46865 | 0.0 | 65.85 Neigh | 0.084518 | 0.084518 | 0.084518 | 0.0 | 11.88 Comm | 0.051749 | 0.051749 | 0.051749 | 0.0 | 7.27 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.04 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.17 Other | | 0.1053 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 174 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209626 -235.42015 -235.42015 34.765533 -38.535521 52.794504 90.037616 -235.42015 0 1209700 -235.42052 -235.42052 0.41451303 0.64027057 0.57004094 0.033227583 -235.42052 0 1209800 -235.42053 -235.42053 -0.09136077 -0.055930333 -0.10837606 -0.10977592 -235.42053 0 1209900 -235.42053 -235.42053 0.094273136 0.046207852 0.11075892 0.12585264 -235.42053 0 1210000 -235.42053 -235.42053 0.045926299 0.055417841 0.00075904625 0.081602011 -235.42053 0 1210074 -235.42053 -235.42053 0.00055878019 0.0036106165 -0.00041929585 -0.0015149801 -235.42053 0 Loop time of 0.143565 on 1 procs for 448 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.420146892 -235.420527407 -235.420527407 Force two-norm initial, final = 0.242161 1.04242e-05 Force max component initial, final = 0.192896 7.73913e-06 Final line search alpha, max atom move = 1 7.73913e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094082 | 0.094082 | 0.094082 | 0.0 | 65.53 Neigh | 0.021083 | 0.021083 | 0.021083 | 0.0 | 14.69 Comm | 0.007843 | 0.007843 | 0.007843 | 0.0 | 5.46 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.05 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.24 Other | | 0.02014 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 103 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210074 -235.3949 -235.3949 -0.78578042 -79.486634 29.836116 47.293176 -235.3949 0 1210100 -235.39509 -235.39509 2.3320616 1.6694639 1.9286487 3.3980723 -235.39509 0 1210200 -235.3951 -235.3951 0.097897883 0.12430831 0.11427779 0.055107539 -235.3951 0 1210300 -235.3951 -235.3951 -0.01655235 0.084791814 -0.093804795 -0.040644069 -235.3951 0 1210384 -235.3951 -235.3951 0.011205385 0.012462984 0.012965761 0.0081874103 -235.3951 0 Loop time of 0.116474 on 1 procs for 310 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 = -235.394901272 -235.395101525 -235.395101525 Force two-norm initial, final = 0.210245 4.4408e-05 Force max component initial, final = 0.170301 2.77702e-05 Final line search alpha, max atom move = 1 2.77702e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080422 | 0.080422 | 0.080422 | 0.0 | 69.05 Neigh | 0.011219 | 0.011219 | 0.011219 | 0.0 | 9.63 Comm | 0.0060387 | 0.0060387 | 0.0060387 | 0.0 | 5.18 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.04 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.24 Other | | 0.01847 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210384 -235.36256 -235.36256 0.91459859 -74.742888 17.126439 60.360245 -235.36256 0 1210400 -235.36287 -235.36287 -4.3676705 -3.0373152 -2.1877299 -7.8779664 -235.36287 0 1210500 -235.36289 -235.36289 -0.81054566 -0.59964031 -0.88343425 -0.94856243 -235.36289 0 1210600 -235.3629 -235.3629 0.007879551 -0.067684986 0.082060665 0.0092629734 -235.3629 0 1210700 -235.3629 -235.3629 -0.012819598 -0.01549029 0.0049932494 -0.027961753 -235.3629 0 1210766 -235.3629 -235.3629 -0.0014624851 -0.0053583943 -0.0015128657 0.0024838045 -235.3629 0 Loop time of 0.128335 on 1 procs for 382 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.362557675 -235.362896051 -235.362896051 Force two-norm initial, final = 0.213067 1.81065e-05 Force max component initial, final = 0.160135 1.14853e-05 Final line search alpha, max atom move = 1 1.14853e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086825 | 0.086825 | 0.086825 | 0.0 | 67.65 Neigh | 0.015333 | 0.015333 | 0.015333 | 0.0 | 11.95 Comm | 0.0068002 | 0.0068002 | 0.0068002 | 0.0 | 5.30 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.06 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.23 Other | | 0.01901 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 82 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210766 -235.33034 -235.33034 31.920197 -18.9093 -0.72181244 115.3917 -235.33034 0 1210800 -235.33123 -235.33123 -10.450594 -22.13093 -11.220444 1.9995933 -235.33123 0 1210900 -235.33126 -235.33126 -3.0400665 -1.3915032 -4.6766723 -3.0520241 -235.33126 0 1211000 -235.33126 -235.33126 -0.10691064 0.07509732 -0.15369968 -0.24212955 -235.33126 0 1211100 -235.33126 -235.33126 0.082235523 0.16254116 0.026611223 0.057554181 -235.33126 0 1211200 -235.33126 -235.33126 0.022859258 0.026165328 0.026755779 0.015656667 -235.33126 0 1211245 -235.33126 -235.33126 -0.0042219404 -0.0049423357 -0.0071023471 -0.00062113836 -235.33126 0 Loop time of 0.171415 on 1 procs for 479 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 = -235.330337692 -235.331264491 -235.331264491 Force two-norm initial, final = 0.259125 2.15203e-05 Force max component initial, final = 0.247226 1.52215e-05 Final line search alpha, max atom move = 1 1.52215e-05 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11716 | 0.11716 | 0.11716 | 0.0 | 68.35 Neigh | 0.019286 | 0.019286 | 0.019286 | 0.0 | 11.25 Comm | 0.0089314 | 0.0089314 | 0.0089314 | 0.0 | 5.21 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.07 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.23 Other | | 0.02553 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 96 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211245 -235.30904 -235.30904 87.180806 78.012345 -1.2132321 184.74331 -235.30904 0 1211300 -235.31045 -235.31045 22.285138 3.8509912 13.432776 49.571647 -235.31045 0 1211400 -235.31099 -235.31099 -21.834228 -28.918194 -25.423554 -11.160936 -235.31099 0 1211500 -235.31117 -235.31117 -5.2944685 -0.17039927 -2.7961785 -12.916828 -235.31117 0 1211600 -235.31125 -235.31125 0.9156287 -14.432001 -6.9152967 24.094184 -235.31125 0 1211700 -235.31146 -235.31146 1.6558787 0.42271866 1.1486892 3.3962281 -235.31146 0 1211800 -235.31148 -235.31148 -0.027634204 -0.25666343 -0.22577917 0.39953998 -235.31148 0 1211900 -235.31148 -235.31148 0.08053334 -0.13729017 0.10933689 0.2695533 -235.31148 0 1212000 -235.31149 -235.31149 0.16561866 0.11738028 0.19405783 0.18541788 -235.31149 0 1212083 -235.31149 -235.31149 0.0015935031 0.0025974371 0.0013718988 0.00081117343 -235.31149 0 Loop time of 0.436663 on 1 procs for 838 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 = -235.309044131 -235.311485098 -235.311485098 Force two-norm initial, final = 0.44093 6.83862e-06 Force max component initial, final = 0.395844 5.56368e-06 Final line search alpha, max atom move = 1 5.56368e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19823 | 0.19823 | 0.19823 | 0.0 | 45.40 Neigh | 0.16363 | 0.16363 | 0.16363 | 0.0 | 37.47 Comm | 0.029212 | 0.029212 | 0.029212 | 0.0 | 6.69 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.17 Other | | 0.04472 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 790 Dangerous builds = 683 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212083 -235.30652 -235.30652 62.941773 72.369469 -3.4810297 119.93688 -235.30652 0 1212100 -235.30727 -235.30727 -3.9008484 -4.2055065 -6.602835 -0.89420372 -235.30727 0 1212200 -235.3073 -235.3073 2.3870892 4.1428525 3.6263016 -0.60788664 -235.3073 0 1212300 -235.30732 -235.30732 -3.9082017 -3.2531462 -3.4386759 -5.0327829 -235.30732 0 1212400 -235.30733 -235.30733 -1.3993193 -3.2579733 -2.7074697 1.767485 -235.30733 0 1212500 -235.30733 -235.30733 2.9037493 3.5683858 3.3687447 1.7741175 -235.30733 0 1212600 -235.30735 -235.30735 -11.618616 -17.041613 -15.445892 -2.3683417 -235.30735 0 1212700 -235.30738 -235.30738 -4.6054676 -5.5125819 -4.1535965 -4.1502244 -235.30738 0 1212800 -235.30738 -235.30738 -0.047989228 -0.19693775 0.26948667 -0.2165166 -235.30738 0 1212900 -235.30738 -235.30738 0.046475304 0.052728317 0.0077559062 0.078941688 -235.30738 0 1213000 -235.30738 -235.30738 0.012184933 0.0075403294 0.0084504615 0.020564009 -235.30738 0 1213100 -235.30738 -235.30738 0.046568837 0.045832668 0.011194788 0.082679054 -235.30738 0 1213200 -235.30738 -235.30738 -0.00082806216 -0.0055681727 -0.0010146464 0.0040986326 -235.30738 0 1213300 -235.30738 -235.30738 -0.00038319351 -0.00048885819 -0.00030280866 -0.00035791367 -235.30738 0 1213400 -235.30738 -235.30738 -6.055476e-05 -4.8195313e-05 -7.3147421e-05 -6.0321546e-05 -235.30738 0 1213500 -235.30738 -235.30738 -4.0638547e-09 2.1989024e-07 -3.0878401e-07 7.6702213e-08 -235.30738 0 1213600 -235.30738 -235.30738 6.9344494e-09 2.2490705e-08 2.2579634e-09 -3.9453204e-09 -235.30738 0 1213611 -235.30738 -235.30738 6.1066073e-09 9.1314095e-09 4.8538275e-09 4.3345848e-09 -235.30738 0 Loop time of 1.46779 on 1 procs for 1528 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.306515501 -235.307378415 -235.307378415 Force two-norm initial, final = 0.306986 2.87117e-11 Force max component initial, final = 0.257046 1.95663e-11 Final line search alpha, max atom move = 1 1.95663e-11 Iterations, force evaluations = 1528 3056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80331 | 0.80331 | 0.80331 | 0.0 | 54.73 Neigh | 0.42183 | 0.42183 | 0.42183 | 0.0 | 28.74 Comm | 0.10915 | 0.10915 | 0.10915 | 0.0 | 7.44 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.02 Modify | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 0.10 Other | | 0.1317 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 901 Dangerous builds = 789 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213611 -235.30722 -235.30722 -0.26517995 -1.6182024 -0.69147671 1.5141393 -235.30722 0 1213700 -235.30722 -235.30722 -0.00066401424 0.0023273615 0.0059275662 -0.01024697 -235.30722 0 1213729 -235.30722 -235.30722 0.013618081 0.019995972 0.011652619 0.0092056538 -235.30722 0 Loop time of 0.0616479 on 1 procs for 118 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.307223908 -235.307224176 -235.307224176 Force two-norm initial, final = 0.00511048 5.39548e-05 Force max component initial, final = 0.00346855 4.28608e-05 Final line search alpha, max atom move = 1 4.28608e-05 Iterations, force evaluations = 118 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053602 | 0.053602 | 0.053602 | 0.0 | 86.95 Neigh | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.58 Comm | 0.0016925 | 0.0016925 | 0.0016925 | 0.0 | 2.75 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.20 Other | | 0.005861 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 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 : 1213729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213729 -235.30929 -235.30929 -26.883102 -27.13427 4.9550784 -58.470114 -235.30929 0 1213800 -235.30955 -235.30955 -6.0773976 -9.0922277 -8.9541929 -0.18577229 -235.30955 0 1213900 -235.30956 -235.30956 -1.9718084 -3.1457708 -2.1267202 -0.64293414 -235.30956 0 1214000 -235.30956 -235.30956 -1.4235431 -0.71437111 -2.5524295 -1.0038288 -235.30956 0 1214100 -235.30956 -235.30956 0.0065155261 0.0034031447 0.0077603562 0.0083830774 -235.30956 0 1214200 -235.30956 -235.30956 0.0077582285 0.016013496 0.0048278585 0.002433331 -235.30956 0 1214300 -235.30956 -235.30956 0.0058713308 0.0030222251 0.017050753 -0.0024589852 -235.30956 0 1214400 -235.30956 -235.30956 0.0020058154 -0.0017405984 0.0027516284 0.0050064161 -235.30956 0 1214473 -235.30956 -235.30956 3.0076861e-05 0.00027496546 -0.0001164217 -6.8313176e-05 -235.30956 0 Loop time of 0.410215 on 1 procs for 744 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.309286856 -235.309560306 -235.309560306 Force two-norm initial, final = 0.142319 1.49146e-06 Force max component initial, final = 0.125328 5.89441e-07 Final line search alpha, max atom move = 1 5.89441e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28181 | 0.28181 | 0.28181 | 0.0 | 68.70 Neigh | 0.052304 | 0.052304 | 0.052304 | 0.0 | 12.75 Comm | 0.030613 | 0.030613 | 0.030613 | 0.0 | 7.46 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.03 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.19 Other | | 0.04461 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 112 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214473 -235.3229 -235.3229 -89.091086 -93.038737 8.136094 -182.37061 -235.3229 0 1214500 -235.32362 -235.32362 -26.974307 -61.378208 -44.337726 24.793013 -235.32362 0 1214600 -235.3247 -235.3247 13.181857 22.571548 17.675296 -0.70127377 -235.3247 0 1214700 -235.32504 -235.32504 -16.629277 -14.241145 -15.375875 -20.27081 -235.32504 0 1214800 -235.32517 -235.32517 -5.7677544 -13.416852 -9.1354224 5.2490115 -235.32517 0 1214900 -235.32524 -235.32524 3.8431976 6.4979313 5.0261471 0.0055144781 -235.32524 0 1215000 -235.32527 -235.32527 -6.4530243 -5.5201446 -5.9934179 -7.8455106 -235.32527 0 1215100 -235.3253 -235.3253 -2.6864114 -6.4257627 -4.3154493 2.6819777 -235.3253 0 1215200 -235.32538 -235.32538 0.60380912 -0.53860924 0.098844838 2.2511918 -235.32538 0 1215300 -235.32545 -235.32545 -0.96534819 0.27079506 -0.55703247 -2.6098071 -235.32545 0 1215400 -235.32546 -235.32546 -0.24451655 -0.021397089 -0.51650555 -0.19564702 -235.32546 0 1215500 -235.32546 -235.32546 -0.064140649 -0.057951254 -0.072539282 -0.061931411 -235.32546 0 1215600 -235.32546 -235.32546 0.003073987 0.011173799 -0.0037436258 0.0017917875 -235.32546 0 1215657 -235.32546 -235.32546 6.4021873e-06 -0.00031786682 0.00055396269 -0.00021688931 -235.32546 0 Loop time of 1.07253 on 1 procs for 1184 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.322899756 -235.325462437 -235.325462437 Force two-norm initial, final = 0.449943 3.60077e-06 Force max component initial, final = 0.390874 1.18607e-06 Final line search alpha, max atom move = 0.5 5.93034e-07 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47435 | 0.47435 | 0.47435 | 0.0 | 44.23 Neigh | 0.41973 | 0.41973 | 0.41973 | 0.0 | 39.13 Comm | 0.060839 | 0.060839 | 0.060839 | 0.0 | 5.67 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.03 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.11 Other | | 0.1162 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1312 Dangerous builds = 1154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215657 -235.35415 -235.35415 -50.087423 -14.350165 6.5818461 -142.49395 -235.35415 0 1215700 -235.35538 -235.35538 -6.605588 -15.41714 -10.523086 6.1234613 -235.35538 0 1215800 -235.3555 -235.3555 -0.33100084 -0.25954227 -0.53288607 -0.20057418 -235.3555 0 1215900 -235.35551 -235.35551 0.21933478 0.33708643 0.20460629 0.1163116 -235.35551 0 1216000 -235.35551 -235.35551 1.8804654 1.8347471 2.5133495 1.2932997 -235.35551 0 1216100 -235.35551 -235.35551 -0.0041330644 -0.0040150606 0.0031194591 -0.011503592 -235.35551 0 1216200 -235.35551 -235.35551 0.0356815 0.035356465 0.035771118 0.035916918 -235.35551 0 1216300 -235.35551 -235.35551 0.0022097696 0.012966606 0.002978974 -0.009316271 -235.35551 0 1216400 -235.35551 -235.35551 -0.0071291286 -0.010942139 -0.034014995 0.023569748 -235.35551 0 1216500 -235.35551 -235.35551 -0.020071362 -0.027940763 -0.019091231 -0.013182092 -235.35551 0 1216600 -235.35551 -235.35551 -0.0034015167 -0.0027661223 -0.0019206289 -0.005517799 -235.35551 0 1216700 -235.35551 -235.35551 -0.00015448239 1.3267173e-05 -0.00050011518 2.3400829e-05 -235.35551 0 1216800 -235.35551 -235.35551 2.5881319e-07 1.4759032e-07 1.7880479e-07 4.5004445e-07 -235.35551 0 1216900 -235.35551 -235.35551 2.7800516e-09 6.6783646e-11 2.4903128e-09 5.7830583e-09 -235.35551 0 1216936 -235.35551 -235.35551 3.4567696e-09 1.59747e-08 6.1839691e-09 -1.1788361e-08 -235.35551 0 Loop time of 0.702655 on 1 procs for 1279 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.354149475 -235.355510518 -235.355510518 Force two-norm initial, final = 0.317581 4.52414e-11 Force max component initial, final = 0.30533 3.42291e-11 Final line search alpha, max atom move = 1 3.42291e-11 Iterations, force evaluations = 1279 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50436 | 0.50436 | 0.50436 | 0.0 | 71.78 Neigh | 0.037699 | 0.037699 | 0.037699 | 0.0 | 5.37 Comm | 0.035535 | 0.035535 | 0.035535 | 0.0 | 5.06 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.03 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.17 Other | | 0.1237 | | | 17.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 158 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216936 -235.38798 -235.38798 -10.002454 58.800589 -13.910067 -74.897882 -235.38798 0 1217000 -235.38827 -235.38827 10.876939 3.4383533 6.737553 22.454909 -235.38827 0 1217100 -235.38836 -235.38836 -8.1767953 -10.84033 -9.5042931 -4.1857629 -235.38836 0 1217200 -235.38838 -235.38838 -1.7190792 0.11824542 -0.717778 -4.5577051 -235.38838 0 1217300 -235.3884 -235.3884 -5.8858003 1.7053614 -1.8188927 -17.54387 -235.3884 0 1217400 -235.38841 -235.38841 -1.4988214 -1.7100836 -1.6359472 -1.1504333 -235.38841 0 1217500 -235.38841 -235.38841 -0.003974491 -0.028342507 0.033942478 -0.017523445 -235.38841 0 1217600 -235.38841 -235.38841 0.044062609 0.042160814 0.051297137 0.038729876 -235.38841 0 1217700 -235.38841 -235.38841 -0.012818271 -0.013077149 -0.010466564 -0.0149111 -235.38841 0 1217760 -235.38841 -235.38841 -0.005818682 -0.006561531 -0.0036450453 -0.0072494697 -235.38841 0 Loop time of 0.530688 on 1 procs for 824 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.387982319 -235.388409113 -235.388409113 Force two-norm initial, final = 0.211626 2.26675e-05 Force max component initial, final = 0.160469 1.55358e-05 Final line search alpha, max atom move = 1 1.55358e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26898 | 0.26898 | 0.26898 | 0.0 | 50.69 Neigh | 0.18727 | 0.18727 | 0.18727 | 0.0 | 35.29 Comm | 0.027252 | 0.027252 | 0.027252 | 0.0 | 5.14 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.13 Other | | 0.04633 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 652 Dangerous builds = 570 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217760 -235.4155 -235.4155 2.485905 79.904814 -27.089997 -45.357102 -235.4155 0 1217800 -235.41563 -235.41563 -12.294007 -10.835729 -11.208836 -14.837456 -235.41563 0 1217900 -235.41568 -235.41568 -1.9434196 -4.9331886 -3.9054076 3.0083374 -235.41568 0 1218000 -235.41569 -235.41569 4.5860906 5.1149059 4.8929934 3.7503726 -235.41569 0 1218100 -235.4157 -235.4157 -0.019467413 -0.045046189 0.10444369 -0.11779975 -235.4157 0 1218200 -235.4157 -235.4157 -0.019433989 -0.0067094518 -0.020997647 -0.030594867 -235.4157 0 1218300 -235.4157 -235.4157 -0.012369523 0.0068320525 -0.013902286 -0.030038335 -235.4157 0 1218400 -235.4157 -235.4157 -0.0029546765 -0.0032350871 -0.0011061347 -0.0045228078 -235.4157 0 1218500 -235.4157 -235.4157 0.00033990483 0.00033575315 0.00035972883 0.00032423251 -235.4157 0 1218514 -235.4157 -235.4157 -7.5595996e-08 -1.7901052e-08 8.14462e-07 -1.0233489e-06 -235.4157 0 Loop time of 0.355954 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.41549715 -235.415700056 -235.415700056 Force two-norm initial, final = 0.207318 2.30339e-08 Force max component initial, final = 0.171194 8.09192e-09 Final line search alpha, max atom move = 0.5 4.04596e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18988 | 0.18988 | 0.18988 | 0.0 | 53.34 Neigh | 0.098691 | 0.098691 | 0.098691 | 0.0 | 27.73 Comm | 0.021951 | 0.021951 | 0.021951 | 0.0 | 6.17 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.04 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.20 Other | | 0.04458 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 438 Dangerous builds = 386 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218514 -235.43379 -235.43379 -23.211031 49.228097 -47.625571 -71.23562 -235.43379 0 1218600 -235.43399 -235.43399 4.0961872 7.6858404 6.9291491 -2.3264278 -235.43399 0 1218700 -235.43404 -235.43404 -5.0203287 -4.2574937 -4.3877714 -6.415721 -235.43404 0 1218800 -235.43405 -235.43405 -1.2178164 -2.8861877 -2.5281683 1.760907 -235.43405 0 1218900 -235.43407 -235.43407 0.7037386 0.52261418 0.74435485 0.84424676 -235.43407 0 1219000 -235.43407 -235.43407 -0.66186982 -1.7517966 -0.919195 0.68538214 -235.43407 0 1219100 -235.43407 -235.43407 -0.16812492 -0.13247292 -0.14801899 -0.22388285 -235.43407 0 1219200 -235.43407 -235.43407 -0.031041484 0.013023166 -0.038450241 -0.067697379 -235.43407 0 1219300 -235.43407 -235.43407 0.011446785 0.019423089 0.022614096 -0.0076968283 -235.43407 0 1219400 -235.43407 -235.43407 0.0054152597 0.00682471 0.004477848 0.0049432212 -235.43407 0 1219500 -235.43407 -235.43407 0.0042395043 0.0087932606 0.012743312 -0.0088180595 -235.43407 0 1219524 -235.43407 -235.43407 0.0032502514 0.0045818996 0.00057974128 0.0045891133 -235.43407 0 Loop time of 0.923332 on 1 procs for 1010 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.433788418 -235.43407302 -235.43407302 Force two-norm initial, final = 0.214528 2.71172e-05 Force max component initial, final = 0.152623 9.83394e-06 Final line search alpha, max atom move = 1 9.83394e-06 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47162 | 0.47162 | 0.47162 | 0.0 | 51.08 Neigh | 0.31462 | 0.31462 | 0.31462 | 0.0 | 34.07 Comm | 0.030204 | 0.030204 | 0.030204 | 0.0 | 3.27 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.10 Other | | 0.1057 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 657 Dangerous builds = 610 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219524 -235.44372 -235.44372 -71.512983 -7.7044033 -72.425669 -134.40888 -235.44372 0 1219600 -235.44423 -235.44423 19.109051 15.88743 16.239632 25.20009 -235.44423 0 1219700 -235.44441 -235.44441 -10.1701 -13.500962 -13.048316 -3.9610216 -235.44441 0 1219800 -235.44446 -235.44446 -3.0017359 -1.2483243 -1.4596577 -6.2972259 -235.44446 0 1219900 -235.44454 -235.44454 -2.9721062 0.75109724 0.27247825 -9.939894 -235.44454 0 1220000 -235.44455 -235.44455 1.8042567 1.7650698 1.0375383 2.6101619 -235.44455 0 1220100 -235.44455 -235.44455 -0.55394668 -0.57339605 -0.42868567 -0.65975831 -235.44455 0 1220200 -235.44455 -235.44455 -0.012089841 -0.011721667 -0.021747272 -0.0028005831 -235.44455 0 1220300 -235.44455 -235.44455 -0.00074356614 0.0030892606 -0.0025472513 -0.0027727077 -235.44455 0 1220400 -235.44455 -235.44455 -0.00067992188 -0.00017866228 0.00070291011 -0.0025640135 -235.44455 0 1220500 -235.44455 -235.44455 0.002143728 0.0018031966 -0.00066496298 0.0052929505 -235.44455 0 1220533 -235.44455 -235.44455 -0.00091009405 -0.0012098602 -0.00067036154 -0.00085006044 -235.44455 0 Loop time of 0.852636 on 1 procs for 1009 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.443720549 -235.44455166 -235.44455166 Force two-norm initial, final = 0.332641 3.76309e-06 Force max component initial, final = 0.287962 2.59089e-06 Final line search alpha, max atom move = 1 2.59089e-06 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40232 | 0.40232 | 0.40232 | 0.0 | 47.19 Neigh | 0.30571 | 0.30571 | 0.30571 | 0.0 | 35.85 Comm | 0.04789 | 0.04789 | 0.04789 | 0.0 | 5.62 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.11 Other | | 0.09558 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 734 Dangerous builds = 689 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220533 -235.44901 -235.44901 -112.44515 -50.697286 -92.782391 -193.85576 -235.44901 0 1220600 -235.45063 -235.45063 -8.5428024 -10.969791 -10.839507 -3.8191095 -235.45063 0 1220700 -235.45068 -235.45068 -4.3136537 -1.2989603 -1.4799035 -10.162097 -235.45068 0 1220800 -235.45079 -235.45079 -0.89415375 -1.9139536 -1.8473074 1.0787997 -235.45079 0 1220900 -235.45084 -235.45084 -0.90290339 -1.083838 -1.4270437 -0.1978284 -235.45084 0 1221000 -235.45085 -235.45085 -0.83685037 0.46709068 -1.3474193 -1.6302225 -235.45085 0 1221100 -235.45085 -235.45085 0.030945517 -0.003379776 0.024882457 0.071333869 -235.45085 0 1221200 -235.45085 -235.45085 -0.081379799 -0.071544052 -0.073044769 -0.099550578 -235.45085 0 1221300 -235.45085 -235.45085 0.0067390266 0.001083125 0.0087857176 0.010348237 -235.45085 0 1221400 -235.45085 -235.45085 0.00044956611 0.0012367106 -0.0018107756 0.0019227633 -235.45085 0 1221443 -235.45085 -235.45085 -4.4390495e-05 -7.1344994e-05 -2.2328754e-05 -3.9497737e-05 -235.45085 0 Loop time of 0.796476 on 1 procs for 910 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.449012089 -235.450848177 -235.450848177 Force two-norm initial, final = 0.480108 7.98718e-07 Force max component initial, final = 0.41527 2.50355e-07 Final line search alpha, max atom move = 1 2.50355e-07 Iterations, force evaluations = 910 1819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38626 | 0.38626 | 0.38626 | 0.0 | 48.50 Neigh | 0.2681 | 0.2681 | 0.2681 | 0.0 | 33.66 Comm | 0.080659 | 0.080659 | 0.080659 | 0.0 | 10.13 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.12 Other | | 0.06032 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 584 Dangerous builds = 540 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221443 -235.45207 -235.45207 -104.62898 -46.712385 -95.280361 -171.89418 -235.45207 0 1221500 -235.45272 -235.45272 -33.729896 -42.289841 -43.71037 -15.189476 -235.45272 0 1221600 -235.45312 -235.45312 -8.8417151 -4.1658619 -3.3767491 -18.982534 -235.45312 0 1221700 -235.4532 -235.4532 6.9134541 5.4585074 5.2113017 10.070553 -235.4532 0 1221800 -235.45324 -235.45324 -6.3983794 -8.0434791 -8.3575347 -2.7941243 -235.45324 0 1221900 -235.45333 -235.45333 1.1950757 2.0557025 2.2215275 -0.69200277 -235.45333 0 1222000 -235.45335 -235.45335 -7.2283451 -8.2333052 -6.3717783 -7.0799517 -235.45335 0 1222100 -235.45336 -235.45336 0.093931855 0.10590407 0.077371881 0.098519611 -235.45336 0 1222200 -235.45336 -235.45336 0.051322445 0.034416643 0.074491039 0.045059652 -235.45336 0 1222300 -235.45336 -235.45336 0.049431457 0.093118667 0.033944485 0.02123122 -235.45336 0 1222400 -235.45336 -235.45336 0.023172444 0.001663598 0.04647285 0.021380883 -235.45336 0 1222500 -235.45336 -235.45336 0.031667601 0.047646765 0.025549462 0.021806577 -235.45336 0 1222532 -235.45336 -235.45336 -0.012469849 -0.011792095 -0.011731708 -0.013885745 -235.45336 0 Loop time of 0.878184 on 1 procs for 1089 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.452065622 -235.453359172 -235.453359172 Force two-norm initial, final = 0.438538 5.04526e-05 Force max component initial, final = 0.368145 2.9743e-05 Final line search alpha, max atom move = 1 2.9743e-05 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38506 | 0.38506 | 0.38506 | 0.0 | 43.85 Neigh | 0.31455 | 0.31455 | 0.31455 | 0.0 | 35.82 Comm | 0.087894 | 0.087894 | 0.087894 | 0.0 | 10.01 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.14 Other | | 0.08922 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 862 Dangerous builds = 814 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222532 -235.44419 -235.44419 -45.166736 -8.6316604 -85.811586 -41.05696 -235.44419 0 1222600 -235.44423 -235.44423 -3.3362465 -2.8551928 -2.7078106 -4.4457361 -235.44423 0 1222700 -235.44425 -235.44425 -5.0050734 -2.5779156 -1.1171956 -11.320109 -235.44425 0 1222800 -235.44426 -235.44426 -1.743352 -2.1162008 -0.77887863 -2.3349765 -235.44426 0 1222900 -235.44426 -235.44426 -0.00093287966 -0.0016370896 -0.0036923541 0.0025308048 -235.44426 0 1223000 -235.44426 -235.44426 0.012515754 0.010021021 0.0087553008 0.018770939 -235.44426 0 1223100 -235.44426 -235.44426 0.0049877246 0.012278251 0.0039721624 -0.0012872393 -235.44426 0 1223200 -235.44426 -235.44426 0.00079808578 -0.00097825075 0.0030180358 0.0003544723 -235.44426 0 1223211 -235.44426 -235.44426 -0.0087304999 -0.0048868759 -0.0094720897 -0.011832534 -235.44426 0 Loop time of 0.393264 on 1 procs for 679 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.444194386 -235.444255469 -235.444255469 Force two-norm initial, final = 0.204693 3.43259e-05 Force max component initial, final = 0.183746 2.53337e-05 Final line search alpha, max atom move = 1 2.53337e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21749 | 0.21749 | 0.21749 | 0.0 | 55.30 Neigh | 0.10132 | 0.10132 | 0.10132 | 0.0 | 25.76 Comm | 0.017246 | 0.017246 | 0.017246 | 0.0 | 4.39 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.04 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.19 Other | | 0.0563 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 226 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223211 -235.41834 -235.41834 20.460157 19.568796 -60.879444 102.69112 -235.41834 0 1223300 -235.419 -235.419 -14.243408 -16.287492 -18.92315 -7.5195834 -235.419 0 1223400 -235.41906 -235.41906 -2.9270424 -1.6429735 -0.20300231 -6.9351514 -235.41906 0 1223500 -235.41908 -235.41908 2.774896 2.0058847 1.1802051 5.1385981 -235.41908 0 1223600 -235.4191 -235.4191 -1.0946216 -1.5394902 -2.0663522 0.32197766 -235.4191 0 1223700 -235.41912 -235.41912 1.294905 1.9482268 0.65135 1.2851382 -235.41912 0 1223800 -235.41912 -235.41912 0.12513552 0.14964218 0.058867473 0.16689692 -235.41912 0 1223900 -235.41912 -235.41912 0.012461475 0.012568019 0.00073715401 0.024079251 -235.41912 0 1224000 -235.41912 -235.41912 -0.0012039982 -0.0011705729 -0.0012239203 -0.0012175015 -235.41912 0 1224100 -235.41912 -235.41912 -0.00035222981 -0.00034510238 -0.00031881493 -0.00039277212 -235.41912 0 1224200 -235.41912 -235.41912 -0.00010236456 -8.5995965e-05 -0.00010895774 -0.00011213997 -235.41912 0 1224250 -235.41912 -235.41912 -7.5201962e-05 -6.7083556e-05 -5.5074405e-05 -0.00010344792 -235.41912 0 Loop time of 0.675248 on 1 procs for 1039 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.418340939 -235.419115974 -235.419115974 Force two-norm initial, final = 0.266601 2.91256e-07 Force max component initial, final = 0.219869 2.21411e-07 Final line search alpha, max atom move = 1 2.21411e-07 Iterations, force evaluations = 1039 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38794 | 0.38794 | 0.38794 | 0.0 | 57.45 Neigh | 0.16402 | 0.16402 | 0.16402 | 0.0 | 24.29 Comm | 0.034808 | 0.034808 | 0.034808 | 0.0 | 5.15 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.16 Other | | 0.08719 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 632 Dangerous builds = 557 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224250 -235.37857 -235.37857 100.41337 56.140148 -11.360373 256.46033 -235.37857 0 1224300 -235.38128 -235.38128 -29.771742 -27.892164 -25.77781 -35.645251 -235.38128 0 1224400 -235.38165 -235.38165 -9.41886 -14.197838 -21.538142 7.4793999 -235.38165 0 1224500 -235.38178 -235.38178 5.4213844 6.7445991 8.8286178 0.69093638 -235.38178 0 1224600 -235.38185 -235.38185 -8.2792499 -7.7575348 -7.2185973 -9.8616177 -235.38185 0 1224700 -235.3819 -235.3819 -3.8002439 -5.6857817 -8.6077249 2.8927747 -235.3819 0 1224800 -235.38193 -235.38193 2.7866709 3.466639 4.5452977 0.34807595 -235.38193 0 1224900 -235.38195 -235.38195 -4.7768386 -4.4386778 -4.0801491 -5.811689 -235.38195 0 1225000 -235.38207 -235.38207 -0.28870007 -0.89957449 -1.9905944 2.0240686 -235.38207 0 1225100 -235.38211 -235.38211 -1.9951216 -4.0348675 -1.5909248 -0.35957243 -235.38211 0 1225200 -235.38212 -235.38212 -0.097012292 0.3241328 -0.42289591 -0.19227377 -235.38212 0 1225300 -235.38212 -235.38212 -0.020507003 -0.033203723 0.044289888 -0.072607176 -235.38212 0 1225400 -235.38212 -235.38212 -0.0014951555 -0.0017589181 0.00074189164 -0.0034684402 -235.38212 0 1225500 -235.38212 -235.38212 -0.0058674361 -0.0069226621 -0.0052002084 -0.0054794377 -235.38212 0 1225600 -235.38212 -235.38212 -5.0571347e-05 -0.00010229126 7.7204915e-05 -0.00012662769 -235.38212 0 1225658 -235.38212 -235.38212 6.6049323e-09 9.384749e-08 -1.3749126e-08 -6.0283568e-08 -235.38212 0 Loop time of 0.984044 on 1 procs for 1408 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.378570427 -235.382116648 -235.382116648 Force two-norm initial, final = 0.577694 4.77197e-08 Force max component initial, final = 0.549107 1.25943e-08 Final line search alpha, max atom move = 0.5 6.29714e-09 Iterations, force evaluations = 1408 2815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44124 | 0.44124 | 0.44124 | 0.0 | 44.84 Neigh | 0.36058 | 0.36058 | 0.36058 | 0.0 | 36.64 Comm | 0.057278 | 0.057278 | 0.057278 | 0.0 | 5.82 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.03 Modify | 0.0014963 | 0.0014963 | 0.0014963 | 0.0 | 0.15 Other | | 0.1232 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1295 Dangerous builds = 1136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225658 -235.33639 -235.33639 183.04107 97.866401 73.770227 377.48658 -235.33639 0 1225700 -235.341 -235.341 22.359369 -9.1965417 32.929029 43.345621 -235.341 0 1225800 -235.34152 -235.34152 -22.444038 -25.502791 -30.240888 -11.588435 -235.34152 0 1225900 -235.34174 -235.34174 -6.1161726 -3.2935528 0.18737053 -15.242336 -235.34174 0 1226000 -235.34187 -235.34187 7.2617841 4.4114878 0.93220327 16.441661 -235.34187 0 1226100 -235.34196 -235.34196 -11.108925 -12.648357 -14.938606 -5.7398117 -235.34196 0 1226200 -235.34203 -235.34203 -3.6025086 -1.9461984 0.029020377 -8.8903477 -235.34203 0 1226300 -235.34207 -235.34207 4.6036611 2.7850583 0.61034321 10.415582 -235.34207 0 1226400 -235.34211 -235.34211 -7.5779619 -8.6349255 -10.189348 -3.9096122 -235.34211 0 1226500 -235.34214 -235.34214 -2.6174 -1.4200366 -0.0046330368 -6.4275303 -235.34214 0 1226600 -235.34217 -235.34217 3.4928799 2.1410657 0.54232055 7.7952536 -235.34217 0 1226700 -235.34219 -235.34219 -5.7037513 -6.4798522 -7.6195672 -3.0118346 -235.34219 0 1226800 -235.34221 -235.34221 -2.2423674 -1.2155934 -0.0054409585 -5.5060677 -235.34221 0 1226900 -235.34223 -235.34223 3.1418983 2.2000659 1.1109926 6.1146363 -235.34223 0 1227000 -235.34224 -235.34224 -4.5031983 -5.0824299 -5.9380941 -2.4890707 -235.34224 0 1227100 -235.34225 -235.34225 -1.8639708 -0.95471444 0.11807527 -4.7552731 -235.34225 0 1227200 -235.34226 -235.34226 2.8371076 2.0680806 1.190144 5.2530981 -235.34226 0 1227300 -235.34227 -235.34227 -3.6296378 -4.144905 -4.8931052 -1.8509031 -235.34227 0 1227400 -235.34228 -235.34228 -1.423885 -0.61095678 0.3532307 -4.0139289 -235.34228 0 1227500 -235.34229 -235.34229 2.6779787 2.0127349 1.26209 4.7591112 -235.34229 0 1227600 -235.3423 -235.3423 -2.8787393 -3.3449848 -4.008989 -1.2822443 -235.3423 0 1227700 -235.34231 -235.34231 -1.0630435 -0.27516167 0.66742934 -3.5813982 -235.34231 0 1227800 -235.34232 -235.34232 2.8278692 2.0865469 1.2482344 5.1488262 -235.34232 0 1227900 -235.34246 -235.34246 5.7209717 7.0197938 10.029565 0.1135561 -235.34246 0 1228000 -235.34247 -235.34247 -0.17215479 -0.15477744 -0.17983566 -0.18185128 -235.34247 0 1228100 -235.34247 -235.34247 0.23956111 0.24459472 0.2728802 0.20120842 -235.34247 0 1228200 -235.34247 -235.34247 -0.050405448 -0.12162585 -0.039879427 0.010288938 -235.34247 0 1228300 -235.34247 -235.34247 -0.031424836 -0.013063025 -0.019207303 -0.06200418 -235.34247 0 1228400 -235.34247 -235.34247 -0.012406725 0.00020916913 -0.024639718 -0.012789628 -235.34247 0 1228500 -235.34247 -235.34247 -0.055065002 -0.14803735 0.24805682 -0.26521448 -235.34247 0 1228600 -235.34247 -235.34247 -0.016336212 -0.017210817 0.004238549 -0.036036367 -235.34247 0 1228700 -235.34247 -235.34247 -0.0013351328 0.00038775001 -0.005059244 0.00066609569 -235.34247 0 1228800 -235.34247 -235.34247 0.0010018891 0.0013931457 0.000778112 0.00083440943 -235.34247 0 1228822 -235.34247 -235.34247 3.1015058e-05 3.3758638e-05 2.0724727e-05 3.856181e-05 -235.34247 0 Loop time of 2.79045 on 1 procs for 3164 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.336387699 -235.342473909 -235.342473909 Force two-norm initial, final = 0.865983 5.00435e-07 Force max component initial, final = 0.8084 1.25206e-07 Final line search alpha, max atom move = 0.5 6.26031e-08 Iterations, force evaluations = 3164 6327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99621 | 0.99621 | 0.99621 | 0.0 | 35.70 Neigh | 1.3109 | 1.3109 | 1.3109 | 0.0 | 46.98 Comm | 0.20509 | 0.20509 | 0.20509 | 0.0 | 7.35 Output | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.02 Modify | 0.0031681 | 0.0031681 | 0.0031681 | 0.0 | 0.11 Other | | 0.2745 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 3658 Dangerous builds = 3261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228822 -235.29868 -235.29868 226.00681 103.60899 146.85951 427.55193 -235.29868 0 1228900 -235.30453 -235.30453 -11.993128 -11.142085 -10.727606 -14.109693 -235.30453 0 1229000 -235.30462 -235.30462 -5.5259738 -9.1546745 -12.206736 4.7834895 -235.30462 0 1229100 -235.30468 -235.30468 4.1752499 5.5925375 6.7996275 0.13358472 -235.30468 0 1229200 -235.30497 -235.30497 -5.5578033 -6.1576017 -6.7558815 -3.7599267 -235.30497 0 1229300 -235.30498 -235.30498 -1.6081434 -0.60157853 0.15883737 -4.3816891 -235.30498 0 1229400 -235.30499 -235.30499 2.6376537 1.8811429 1.3238831 4.7079351 -235.30499 0 1229500 -235.305 -235.305 -2.6774705 -3.2176299 -3.6965224 -1.1182594 -235.305 0 1229600 -235.30513 -235.30513 -1.2515223 -0.057689197 0.88450907 -4.5813868 -235.30513 0 1229700 -235.30514 -235.30514 -3.7755172 -0.46566364 2.0629126 -12.9238 -235.30514 0 1229800 -235.30517 -235.30517 0.72635881 1.3677567 1.8826111 -1.0712913 -235.30517 0 1229900 -235.30518 -235.30518 1.2589795 1.4424403 1.1527681 1.18173 -235.30518 0 1230000 -235.30518 -235.30518 -0.0076381578 -0.027330346 0.0012515143 0.0031643579 -235.30518 0 1230100 -235.30518 -235.30518 -0.014138224 -0.011172999 -0.0089884068 -0.022253265 -235.30518 0 1230171 -235.30518 -235.30518 0.0037584217 0.0071123731 -0.00049833786 0.0046612298 -235.30518 0 Loop time of 1.03284 on 1 procs for 1349 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.298679471 -235.305177977 -235.305177977 Force two-norm initial, final = 1.00781 1.97273e-05 Force max component initial, final = 0.915992 1.52515e-05 Final line search alpha, max atom move = 1 1.52515e-05 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48147 | 0.48147 | 0.48147 | 0.0 | 46.62 Neigh | 0.38777 | 0.38777 | 0.38777 | 0.0 | 37.54 Comm | 0.088633 | 0.088633 | 0.088633 | 0.0 | 8.58 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 0.12 Other | | 0.07355 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1434 Dangerous builds = 1253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230171 -235.26586 -235.26586 247.34281 120.42444 179.49887 442.10511 -235.26586 0 1230200 -235.2714 -235.2714 -20.285905 -35.694934 -28.220727 3.0579469 -235.2714 0 1230300 -235.27149 -235.27149 3.663663 5.3257276 5.9848485 -0.31958717 -235.27149 0 1230400 -235.27153 -235.27153 -7.180014 -6.5501318 -6.3900096 -8.5999006 -235.27153 0 1230500 -235.27156 -235.27156 -3.2653833 -5.9926465 -7.0431954 3.2396919 -235.27156 0 1230600 -235.27159 -235.27159 2.7583173 4.055793 4.5643742 -0.34521516 -235.27159 0 1230700 -235.27161 -235.27161 -5.5023957 -4.9678327 -4.8283993 -6.710955 -235.27161 0 1230800 -235.27163 -235.27163 -2.2329571 -4.2811206 -5.0657021 2.6479516 -235.27163 0 1230900 -235.27165 -235.27165 2.3607238 3.5195338 3.9714798 -0.40884231 -235.27165 0 1231000 -235.27166 -235.27166 -4.459226 -3.952671 -3.813406 -5.6116009 -235.27166 0 1231100 -235.27168 -235.27168 -1.9061017 -3.6194303 -4.2742877 2.1754129 -235.27168 0 1231200 -235.27169 -235.27169 2.3568045 3.2799513 3.6439939 0.14646826 -235.27169 0 1231300 -235.2717 -235.2717 -3.7179036 -3.2404521 -3.1045613 -4.8086974 -235.2717 0 1231400 -235.27171 -235.27171 -1.645557 -3.1609136 -3.738234 1.9624766 -235.27171 0 1231500 -235.27172 -235.27172 2.4650899 3.2184363 3.5206587 0.65617467 -235.27172 0 1231600 -235.27173 -235.27173 -3.105362 -2.6142339 -2.4670956 -4.2347565 -235.27173 0 1231700 -235.27174 -235.27174 -1.4651454 -2.7960742 -3.3024258 1.7030639 -235.27174 0 1231800 -235.27175 -235.27175 2.7474942 3.3610327 3.614627 1.2668227 -235.27175 0 1231900 -235.27176 -235.27176 -2.8412215 -2.267188 -2.0869372 -4.1695393 -235.27176 0 1232000 -235.27176 -235.27176 -1.4221421 -2.5778092 -3.0183742 1.3297572 -235.27176 0 1232100 -235.27177 -235.27177 3.027309 3.5049032 3.7113401 1.8656838 -235.27177 0 1232200 -235.27178 -235.27178 -2.4160844 -1.9042767 -1.7425255 -3.6014509 -235.27178 0 1232300 -235.27191 -235.27191 2.5190999 3.0196288 2.1375799 2.4000911 -235.27191 0 1232400 -235.27192 -235.27192 2.1828161 2.9754789 1.4497888 2.1231806 -235.27192 0 1232500 -235.27192 -235.27192 0.10080791 0.099239372 0.088553711 0.11463064 -235.27192 0 1232600 -235.27192 -235.27192 -0.054906115 -0.095649522 -0.0027158051 -0.06635302 -235.27192 0 1232700 -235.27192 -235.27192 -0.082168764 -0.11045686 -0.1186627 -0.017386724 -235.27192 0 1232800 -235.27192 -235.27192 -0.030004618 -0.018164596 -0.031786664 -0.040062593 -235.27192 0 1232900 -235.27192 -235.27192 -0.05330147 -0.050486675 -0.0098864731 -0.099531264 -235.27192 0 1233000 -235.27192 -235.27192 -0.013436244 0.053797658 -0.061884708 -0.032221682 -235.27192 0 1233096 -235.27192 -235.27192 -0.0084665723 -0.00943428 -0.0049353409 -0.011030096 -235.27192 0 Loop time of 2.12461 on 1 procs for 2925 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.265861921 -235.27192244 -235.27192244 Force two-norm initial, final = 1.06763 3.29012e-05 Force max component initial, final = 0.947622 2.36381e-05 Final line search alpha, max atom move = 1 2.36381e-05 Iterations, force evaluations = 2925 5850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83335 | 0.83335 | 0.83335 | 0.0 | 39.22 Neigh | 0.95915 | 0.95915 | 0.95915 | 0.0 | 45.15 Comm | 0.13162 | 0.13162 | 0.13162 | 0.0 | 6.20 Output | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.03 Modify | 0.0032871 | 0.0032871 | 0.0032871 | 0.0 | 0.15 Other | | 0.1966 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 3466 Dangerous builds = 3097 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233096 -235.2366 -235.2366 219.2979 106.31445 162.12579 389.45347 -235.2366 0 1233100 -235.23782 -235.23782 3.1024115 203.2204 -74.885031 -119.02813 -235.23782 0 1233200 -235.24011 -235.24011 -3.1581399 -1.1911544 -0.97036342 -7.3129019 -235.24011 0 1233300 -235.24012 -235.24012 2.7794371 1.6018685 1.4741202 5.2623225 -235.24012 0 1233400 -235.24013 -235.24013 -3.0076943 -3.7774023 -3.8998704 -1.3458102 -235.24013 0 1233500 -235.24014 -235.24014 -0.99685072 0.25247231 0.40316835 -3.6461928 -235.24014 0 1233600 -235.24015 -235.24015 2.1835273 1.2343122 1.1303307 4.1859389 -235.24015 0 1233700 -235.24015 -235.24015 -2.0266628 -2.6588085 -2.755999 -0.66518105 -235.24015 0 1233800 -235.24024 -235.24024 -0.50935646 -0.22847374 -0.17129487 -1.1283008 -235.24024 0 1233900 -235.24027 -235.24027 1.4618701 2.2678382 1.3701968 0.74757519 -235.24027 0 1234000 -235.24027 -235.24027 0.14787181 -0.13220079 0.10725503 0.46856119 -235.24027 0 1234100 -235.24028 -235.24028 -0.023184167 -0.023638553 -0.026417615 -0.019496334 -235.24028 0 1234200 -235.24028 -235.24028 -0.035304785 -0.0097949005 -0.05260241 -0.043517046 -235.24028 0 1234300 -235.24028 -235.24028 -0.034392722 -0.040592582 -0.032335228 -0.030250355 -235.24028 0 1234400 -235.24028 -235.24028 -0.0073009651 0.0049842145 -0.032463929 0.0055768192 -235.24028 0 1234414 -235.24028 -235.24028 -0.00826793 -0.0094617843 -0.0087154361 -0.0066265696 -235.24028 0 Loop time of 1.04985 on 1 procs for 1318 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.236598498 -235.240275236 -235.240275236 Force two-norm initial, final = 0.942096 3.70389e-05 Force max component initial, final = 0.835162 2.03039e-05 Final line search alpha, max atom move = 1 2.03039e-05 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51501 | 0.51501 | 0.51501 | 0.0 | 49.06 Neigh | 0.37326 | 0.37326 | 0.37326 | 0.0 | 35.55 Comm | 0.051636 | 0.051636 | 0.051636 | 0.0 | 4.92 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.11 Other | | 0.1086 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1182 Dangerous builds = 1045 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234414 -235.20622 -235.20622 256.22656 140.31459 185.70669 442.65841 -235.20622 0 1234500 -235.21078 -235.21078 -2.6263341 -4.4372134 -5.55882 2.117031 -235.21078 0 1234600 -235.2108 -235.2108 2.4109031 3.7391707 3.7148273 -0.2212889 -235.2108 0 1234700 -235.21081 -235.21081 -4.2384254 -3.6300749 -3.6668439 -5.4183574 -235.21081 0 1234800 -235.21082 -235.21082 -1.8484371 -3.8142333 -3.7730828 2.0420048 -235.21082 0 1234900 -235.21084 -235.21084 2.4020658 3.4423654 3.4260476 0.33778445 -235.21084 0 1235000 -235.21085 -235.21085 -3.4107669 -2.8374351 -2.8691979 -4.5256676 -235.21085 0 1235100 -235.21086 -235.21086 -1.5303957 -3.2559963 -3.2196128 1.8844219 -235.21086 0 1235200 -235.21086 -235.21086 2.6202612 3.4560178 3.4463969 0.95836875 -235.21086 0 1235300 -235.21087 -235.21087 -2.9396883 -2.3053624 -2.3363098 -4.1773928 -235.21087 0 1235400 -235.21088 -235.21088 -1.4253689 -2.9171514 -2.8863162 1.5273608 -235.21088 0 1235500 -235.21091 -235.21091 -58.718865 -75.275162 -75.136936 -25.744497 -235.21091 0 1235600 -235.21103 -235.21103 -0.20155084 -0.28136866 0.039559346 -0.36284322 -235.21103 0 1235700 -235.21103 -235.21103 -0.86811098 -0.31352182 -1.4902249 -0.80058619 -235.21103 0 1235800 -235.21103 -235.21103 0.060255886 0.066461424 0.077992961 0.036313274 -235.21103 0 1235900 -235.21103 -235.21103 -0.03279907 -0.030590779 -0.046441024 -0.021365406 -235.21103 0 1236000 -235.21103 -235.21103 -0.03459014 0.0055036253 -0.053513647 -0.055760398 -235.21103 0 1236100 -235.21103 -235.21103 -0.032783139 -0.054615447 -0.023033369 -0.020700601 -235.21103 0 1236200 -235.21103 -235.21103 -0.00041825831 0.0020798533 -0.0020490868 -0.0012855414 -235.21103 0 1236300 -235.21103 -235.21103 -0.00013763365 -7.0270167e-05 -0.00039010881 4.7478023e-05 -235.21103 0 1236395 -235.21103 -235.21103 1.9880809e-06 1.7870462e-06 1.6163295e-06 2.560867e-06 -235.21103 0 Loop time of 1.88032 on 1 procs for 1981 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20621669 -235.211034829 -235.211034829 Force two-norm initial, final = 1.0827 1.3525e-08 Force max component initial, final = 0.949598 5.49252e-09 Final line search alpha, max atom move = 1 5.49252e-09 Iterations, force evaluations = 1981 3962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90437 | 0.90437 | 0.90437 | 0.0 | 48.10 Neigh | 0.69275 | 0.69275 | 0.69275 | 0.0 | 36.84 Comm | 0.10927 | 0.10927 | 0.10927 | 0.0 | 5.81 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.02 Modify | 0.0018401 | 0.0018401 | 0.0018401 | 0.0 | 0.10 Other | | 0.1717 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1823 Dangerous builds = 1630 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236395 -235.20339 -235.20339 87.593812 71.096678 49.739231 141.94553 -235.20339 0 1236400 -235.20364 -235.20364 61.232698 24.170957 131.48097 28.046165 -235.20364 0 1236500 -235.20394 -235.20394 -1.589413 -2.0552772 -1.5846161 -1.1283459 -235.20394 0 1236600 -235.20395 -235.20395 -0.00024975791 -0.13905945 0.01585291 0.12245727 -235.20395 0 1236700 -235.20395 -235.20395 -0.60743786 -0.58114293 -0.37786161 -0.86330905 -235.20395 0 1236800 -235.20395 -235.20395 -0.00025592013 -0.00029369215 -0.0002594604 -0.00021460785 -235.20395 0 1236900 -235.20395 -235.20395 4.7028216e-06 4.2253721e-06 1.9572043e-06 7.9258885e-06 -235.20395 0 1236945 -235.20395 -235.20395 -1.8525612e-06 -3.1447678e-06 -1.3623309e-06 -1.0505848e-06 -235.20395 0 Loop time of 0.177676 on 1 procs for 550 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 = -235.203388984 -235.203949301 -235.203949301 Force two-norm initial, final = 0.360147 1.07048e-08 Force max component initial, final = 0.304631 6.74942e-09 Final line search alpha, max atom move = 1 6.74942e-09 Iterations, force evaluations = 550 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12145 | 0.12145 | 0.12145 | 0.0 | 68.36 Neigh | 0.019567 | 0.019567 | 0.019567 | 0.0 | 11.01 Comm | 0.0094893 | 0.0094893 | 0.0094893 | 0.0 | 5.34 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.05 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.24 Other | | 0.02664 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 108 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236945 -235.18586 -235.18586 341.03978 236.25613 238.06469 548.79852 -235.18586 0 1237000 -235.19238 -235.19238 -11.79684 -3.6789491 -3.4403517 -28.271219 -235.19238 0 1237100 -235.19268 -235.19268 11.915283 6.1669075 6.0095532 23.569389 -235.19268 0 1237200 -235.19285 -235.19285 -15.148116 -18.687111 -18.949111 -7.8081261 -235.19285 0 1237300 -235.19302 -235.19302 -12.2372 21.563855 22.889204 -81.164659 -235.19302 0 1237400 -235.19353 -235.19353 -68.809707 -58.445497 -58.134491 -89.849133 -235.19353 0 1237500 -235.1936 -235.1936 2.5208888 3.3535722 3.4059793 0.80311494 -235.1936 0 1237600 -235.19361 -235.19361 -13.215864 -10.035372 -9.9762686 -19.635951 -235.19361 0 1237700 -235.19363 -235.19363 0.82698409 0.60980939 0.93175932 0.93938355 -235.19363 0 1237800 -235.19363 -235.19363 -0.021750849 -0.029912258 -0.025448579 -0.0098917107 -235.19363 0 1237900 -235.19363 -235.19363 -0.24054218 -0.077829111 -0.25150888 -0.39228855 -235.19363 0 1238000 -235.19363 -235.19363 0.19015511 0.23624946 0.23068877 0.1035271 -235.19363 0 1238100 -235.19363 -235.19363 -0.024952828 -0.030677129 -0.02642992 -0.017751436 -235.19363 0 1238200 -235.19363 -235.19363 -0.00015249588 -0.00015705286 -0.00013013256 -0.0001703022 -235.19363 0 1238300 -235.19363 -235.19363 -3.3202729e-06 -2.8566086e-06 -3.0826231e-06 -4.021587e-06 -235.19363 0 1238400 -235.19363 -235.19363 2.2099227e-07 1.7907023e-07 2.2832189e-07 2.555847e-07 -235.19363 0 1238432 -235.19363 -235.19363 5.6374076e-09 5.0771797e-09 -2.1343029e-09 1.3969346e-08 -235.19363 0 Loop time of 0.660442 on 1 procs for 1487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.185860096 -235.193633834 -235.193633834 Force two-norm initial, final = 1.39263 4.11658e-11 Force max component initial, final = 1.17796 2.99795e-11 Final line search alpha, max atom move = 1 2.99795e-11 Iterations, force evaluations = 1487 2972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33917 | 0.33917 | 0.33917 | 0.0 | 51.36 Neigh | 0.20262 | 0.20262 | 0.20262 | 0.0 | 30.68 Comm | 0.041159 | 0.041159 | 0.041159 | 0.0 | 6.23 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.04 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.19 Other | | 0.07597 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1056 Dangerous builds = 935 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238432 -235.19201 -235.19201 289.77705 216.36148 227.89057 425.0791 -235.19201 0 1238500 -235.19488 -235.19488 -6.9214898 -6.20998 -6.1841682 -8.3703213 -235.19488 0 1238600 -235.19491 -235.19491 -2.5279766 -5.2670598 -5.4686473 3.1517773 -235.19491 0 1238700 -235.19493 -235.19493 2.4727919 3.9176417 4.0257141 -0.52498017 -235.19493 0 1238800 -235.19504 -235.19504 -0.10186417 -1.9119572 -2.0419705 3.6483352 -235.19504 0 1238900 -235.19511 -235.19511 1.9670515 1.2551978 1.1718244 3.4741322 -235.19511 0 1239000 -235.19514 -235.19514 1.6445517 0.72468788 2.1329364 2.0760307 -235.19514 0 1239100 -235.19514 -235.19514 -0.0058606648 0.013562476 -0.01847848 -0.012665991 -235.19514 0 1239200 -235.19514 -235.19514 0.0074850965 0.0092948179 0.0084618336 0.004698638 -235.19514 0 1239300 -235.19514 -235.19514 0.017085185 0.023054685 0.013946897 0.014253975 -235.19514 0 1239400 -235.19514 -235.19514 0.0053905456 0.0062810082 0.00957128 0.00031934846 -235.19514 0 1239500 -235.19514 -235.19514 0.043175213 0.04268929 0.046988827 0.039847523 -235.19514 0 1239525 -235.19514 -235.19514 -0.0066733183 -0.005928713 -0.010199334 -0.0038919084 -235.19514 0 Loop time of 0.730293 on 1 procs for 1093 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192008917 -235.195137503 -235.195137503 Force two-norm initial, final = 1.1416 3.40678e-05 Force max component initial, final = 0.912882 2.19109e-05 Final line search alpha, max atom move = 1 2.19109e-05 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38439 | 0.38439 | 0.38439 | 0.0 | 52.64 Neigh | 0.17463 | 0.17463 | 0.17463 | 0.0 | 23.91 Comm | 0.071646 | 0.071646 | 0.071646 | 0.0 | 9.81 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.13 Other | | 0.0985 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 785 Dangerous builds = 694 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239525 -235.19606 -235.19606 257.5448 199.45451 214.97757 358.20233 -235.19606 0 1239600 -235.19776 -235.19776 -8.1194052 -10.062372 -10.132675 -4.1631679 -235.19776 0 1239700 -235.19779 -235.19779 -3.0518331 -1.0039216 -0.94879898 -7.2027786 -235.19779 0 1239800 -235.19781 -235.19781 3.499101 2.0279253 1.9890872 6.4802904 -235.19781 0 1239900 -235.19789 -235.19789 -1.8040613 0.043435193 0.092694946 -5.548314 -235.19789 0 1240000 -235.19793 -235.19793 -2.8602509 -3.3195157 -3.2846959 -1.9765411 -235.19793 0 1240100 -235.19796 -235.19796 -0.19756591 -0.0500243 -0.43406775 -0.10860568 -235.19796 0 1240200 -235.19796 -235.19796 -0.079586376 -0.15900796 -0.094372812 0.014621646 -235.19796 0 1240300 -235.19796 -235.19796 0.19588518 -0.031661245 0.29004807 0.32926872 -235.19796 0 1240400 -235.19796 -235.19796 0.016916717 -0.008557832 0.01211179 0.047196193 -235.19796 0 1240500 -235.19796 -235.19796 0.015236347 0.011114768 -0.012922389 0.047516662 -235.19796 0 1240600 -235.19796 -235.19796 1.9536096e-07 0.00010322277 6.7641511e-05 -0.0001702782 -235.19796 0 1240632 -235.19796 -235.19796 -1.0143977e-05 -8.0367924e-05 4.3203212e-05 6.73278e-06 -235.19796 0 Loop time of 0.747638 on 1 procs for 1107 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.196056723 -235.197959429 -235.197959429 Force two-norm initial, final = 0.998781 3.77477e-07 Force max component initial, final = 0.769553 1.7272e-07 Final line search alpha, max atom move = 0.5 8.63598e-08 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39271 | 0.39271 | 0.39271 | 0.0 | 52.53 Neigh | 0.19267 | 0.19267 | 0.19267 | 0.0 | 25.77 Comm | 0.046556 | 0.046556 | 0.046556 | 0.0 | 6.23 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.13 Other | | 0.1145 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 780 Dangerous builds = 694 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240632 -235.19955 -235.19955 232.57501 185.93845 194.77074 317.01584 -235.19955 0 1240700 -235.20069 -235.20069 -10.850007 -9.867037 -9.8579799 -12.825004 -235.20069 0 1240800 -235.20076 -235.20076 -3.5413979 -7.6099435 -7.6269911 4.6127408 -235.20076 0 1240900 -235.2008 -235.2008 3.010398 4.872041 4.8796985 -0.72054546 -235.2008 0 1241000 -235.20083 -235.20083 3.5925292 2.2727224 2.2663952 6.2384701 -235.20083 0 1241100 -235.20085 -235.20085 -4.5717332 -5.6661172 -5.6697425 -2.3793397 -235.20085 0 1241200 -235.20086 -235.20086 -1.613272 -0.16500865 -0.1584289 -4.5163784 -235.20086 0 1241300 -235.20087 -235.20087 2.8648933 1.7473481 1.7420577 5.1052742 -235.20087 0 1241400 -235.20094 -235.20094 -0.33724274 -1.1625386 -0.30869052 0.45950094 -235.20094 0 1241500 -235.20096 -235.20096 -0.82393691 -0.21644152 -1.0006306 -1.2547386 -235.20096 0 1241600 -235.20096 -235.20096 -0.072607803 -0.0042787751 -0.026873294 -0.18667134 -235.20096 0 1241700 -235.20096 -235.20096 -0.07555135 -0.046988386 -0.063983291 -0.11568237 -235.20096 0 1241800 -235.20096 -235.20096 -0.0040335966 -0.0039499131 0.0031790428 -0.011329919 -235.20096 0 1241900 -235.20096 -235.20096 -0.00092023171 -0.00088219309 -0.00048685358 -0.0013916485 -235.20096 0 1242000 -235.20096 -235.20096 -0.00014144218 3.7513557e-05 -0.00029647624 -0.00016536387 -235.20096 0 1242041 -235.20096 -235.20096 3.1520085e-06 3.4129433e-06 3.7160375e-06 2.3270446e-06 -235.20096 0 Loop time of 0.812008 on 1 procs for 1409 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.199551471 -235.200964082 -235.200964082 Force two-norm initial, final = 0.897479 7.95442e-08 Force max component initial, final = 0.681296 2.24608e-08 Final line search alpha, max atom move = 0.5 1.12304e-08 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36009 | 0.36009 | 0.36009 | 0.0 | 44.35 Neigh | 0.29812 | 0.29812 | 0.29812 | 0.0 | 36.71 Comm | 0.048111 | 0.048111 | 0.048111 | 0.0 | 5.92 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.03 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.16 Other | | 0.1042 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1314 Dangerous builds = 1204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242041 -235.20268 -235.20268 188.44135 155.10428 156.47924 253.74054 -235.20268 0 1242100 -235.20342 -235.20342 -2.7793454 -6.2318522 -6.2236832 4.1174991 -235.20342 0 1242200 -235.20345 -235.20345 2.5402361 4.1471404 4.1428967 -0.66932876 -235.20345 0 1242300 -235.20347 -235.20347 -4.3473065 -3.7776778 -3.7765324 -5.4877092 -235.20347 0 1242400 -235.20348 -235.20348 -1.6467733 -3.5378707 -3.5334155 2.1309662 -235.20348 0 1242500 -235.20349 -235.20349 2.8625341 3.6124077 3.609698 1.3654965 -235.20349 0 1242600 -235.2035 -235.2035 -2.7450399 -1.9885983 -1.988551 -4.2579703 -235.2035 0 1242700 -235.20354 -235.20354 -6.17325 -7.648141 -7.6455266 -3.2260823 -235.20354 0 1242800 -235.20356 -235.20356 -0.6890774 -0.51276648 -0.57387596 -0.98058977 -235.20356 0 1242900 -235.20356 -235.20356 0.9682003 -0.16907183 1.0689502 2.0047225 -235.20356 0 1243000 -235.20356 -235.20356 0.0020630395 0.0023644863 0.023611152 -0.01978652 -235.20356 0 1243100 -235.20356 -235.20356 -0.0020371932 0.016318682 -0.032609898 0.010179636 -235.20356 0 1243200 -235.20356 -235.20356 0.0029520997 0.013381147 0.0062617384 -0.010786586 -235.20356 0 1243300 -235.20356 -235.20356 0.0023716799 0.0024651026 -0.0076442622 0.012294199 -235.20356 0 1243400 -235.20356 -235.20356 0.0115389 0.011094305 0.0082259334 0.015296462 -235.20356 0 1243473 -235.20356 -235.20356 -5.8800658e-06 0.0002283984 -0.00031430831 6.8269709e-05 -235.20356 0 Loop time of 1.27608 on 1 procs for 1432 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202677767 -235.203561844 -235.203561844 Force two-norm initial, final = 0.725253 1.1149e-06 Force max component initial, final = 0.545473 6.75794e-07 Final line search alpha, max atom move = 1 6.75794e-07 Iterations, force evaluations = 1432 2863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64254 | 0.64254 | 0.64254 | 0.0 | 50.35 Neigh | 0.3891 | 0.3891 | 0.3891 | 0.0 | 30.49 Comm | 0.083743 | 0.083743 | 0.083743 | 0.0 | 6.56 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.11 Other | | 0.159 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1202 Dangerous builds = 1093 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243473 -235.20487 -235.20487 119.88968 99.031001 100.03039 160.60764 -235.20487 0 1243500 -235.20519 -235.20519 -3.6566637 -6.2112579 -6.134628 1.3758949 -235.20519 0 1243600 -235.20521 -235.20521 2.9298262 2.5940851 3.6815257 2.5138677 -235.20521 0 1243700 -235.20521 -235.20521 -0.27999195 -0.25261701 -0.26816581 -0.31919302 -235.20521 0 1243800 -235.20521 -235.20521 0.27900592 0.30724922 0.27848555 0.25128299 -235.20521 0 1243900 -235.20521 -235.20521 -0.0082108123 -0.036707902 0.01435962 -0.0022841543 -235.20521 0 1243944 -235.20521 -235.20521 -0.0094083849 -0.0051606801 -0.0114662 -0.011598275 -235.20521 0 Loop time of 0.373231 on 1 procs for 471 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204871244 -235.20521374 -235.20521374 Force two-norm initial, final = 0.460954 3.92683e-05 Force max component initial, final = 0.345345 2.49409e-05 Final line search alpha, max atom move = 1 2.49409e-05 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25985 | 0.25985 | 0.25985 | 0.0 | 69.62 Neigh | 0.040762 | 0.040762 | 0.040762 | 0.0 | 10.92 Comm | 0.022307 | 0.022307 | 0.022307 | 0.0 | 5.98 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.13 Other | | 0.04974 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243944 -235.20577 -235.20577 42.062723 34.039655 36.029725 56.118791 -235.20577 0 1244000 -235.2058 -235.2058 0.72989474 0.79216451 0.70952005 0.68799966 -235.2058 0 1244100 -235.2058 -235.2058 0.095659924 0.078479833 0.048515245 0.15998469 -235.2058 0 1244200 -235.2058 -235.2058 0.017248487 0.011066505 -0.0030991632 0.04377812 -235.2058 0 1244300 -235.2058 -235.2058 0.019927748 0.027393297 0.017993911 0.014396037 -235.2058 0 1244400 -235.2058 -235.2058 -0.00024499229 -4.6107917e-05 -9.4459328e-05 -0.00059440961 -235.2058 0 1244500 -235.2058 -235.2058 -0.00033912965 -0.0001153283 -0.00023861213 -0.00066344852 -235.2058 0 1244600 -235.2058 -235.2058 -0.0004924389 -0.00021052241 -0.00032855049 -0.00093824381 -235.2058 0 1244700 -235.2058 -235.2058 -8.3628021e-05 0.00011927037 -0.00032093395 -4.922048e-05 -235.2058 0 1244733 -235.2058 -235.2058 -1.9393249e-08 -4.7052412e-08 -2.1054306e-08 9.9269705e-09 -235.2058 0 Loop time of 0.584966 on 1 procs for 789 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.205765733 -235.205804782 -235.205804782 Force two-norm initial, final = 0.161567 8.10218e-09 Force max component initial, final = 0.120687 1.89125e-09 Final line search alpha, max atom move = 0.5 9.45627e-10 Iterations, force evaluations = 789 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47893 | 0.47893 | 0.47893 | 0.0 | 81.87 Neigh | 0.0064318 | 0.0064318 | 0.0064318 | 0.0 | 1.10 Comm | 0.014562 | 0.014562 | 0.014562 | 0.0 | 2.49 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.15 Other | | 0.08401 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244733 -235.20537 -235.20537 -29.374298 -23.666121 -25.382703 -39.07407 -235.20537 0 1244800 -235.20539 -235.20539 0.87995291 1.068147 0.68304296 0.88866876 -235.20539 0 1244900 -235.20539 -235.20539 0.076778056 0.4383241 -0.41312608 0.20513615 -235.20539 0 1245000 -235.20539 -235.20539 0.028727111 0.043490457 0.055557828 -0.012866951 -235.20539 0 1245100 -235.20539 -235.20539 0.024657277 0.049172605 0.0296248 -0.0048255749 -235.20539 0 1245200 -235.20539 -235.20539 0.00093872407 0.0015770869 0.00093676869 0.00030231662 -235.20539 0 1245265 -235.20539 -235.20539 8.7383517e-05 -3.3657359e-05 9.2301046e-06 0.00028657781 -235.20539 0 Loop time of 0.326971 on 1 procs for 532 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205371434 -235.205390098 -235.205390098 Force two-norm initial, final = 0.112759 6.47693e-07 Force max component initial, final = 0.0840354 6.16324e-07 Final line search alpha, max atom move = 1 6.16324e-07 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23738 | 0.23738 | 0.23738 | 0.0 | 72.60 Neigh | 0.033393 | 0.033393 | 0.033393 | 0.0 | 10.21 Comm | 0.0083411 | 0.0083411 | 0.0083411 | 0.0 | 2.55 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.13 Other | | 0.04732 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 48 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245265 -235.20364 -235.20364 -109.27748 -91.175989 -92.093609 -144.56285 -235.20364 0 1245300 -235.20377 -235.20377 14.493486 12.519494 12.513216 18.447747 -235.20377 0 1245400 -235.20385 -235.20385 -8.0548986 -10.234872 -10.226097 -3.7037271 -235.20385 0 1245500 -235.20387 -235.20387 -1.6256353 -0.89264913 -0.89407416 -3.0901826 -235.20387 0 1245600 -235.20391 -235.20391 -0.68077064 -1.7491528 -0.50373062 0.21057145 -235.20391 0 1245700 -235.20391 -235.20391 -1.4430492 -0.80393974 -0.99331652 -2.5318912 -235.20391 0 1245800 -235.20391 -235.20391 -0.0035084533 0.00503663 -0.021542258 0.0059802686 -235.20391 0 1245900 -235.20391 -235.20391 -0.0015788066 -0.0075903932 -0.0036177475 0.0064717208 -235.20391 0 1245943 -235.20391 -235.20391 -0.00010565161 0.00010958566 -0.00010449082 -0.00032204966 -235.20391 0 Loop time of 0.375002 on 1 procs for 678 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.203638823 -235.203908759 -235.203908759 Force two-norm initial, final = 0.41901 3.02155e-06 Force max component initial, final = 0.310896 9.01749e-07 Final line search alpha, max atom move = 0.5 4.50874e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18997 | 0.18997 | 0.18997 | 0.0 | 50.66 Neigh | 0.12678 | 0.12678 | 0.12678 | 0.0 | 33.81 Comm | 0.020967 | 0.020967 | 0.020967 | 0.0 | 5.59 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.15 Other | | 0.0366 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 530 Dangerous builds = 495 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245943 -235.20068 -235.20068 -182.58629 -153.22604 -153.58918 -240.94366 -235.20068 0 1246000 -235.20116 -235.20116 -18.371021 -23.805152 -23.808131 -7.4997806 -235.20116 0 1246100 -235.2013 -235.2013 -6.3581991 -2.5454285 -2.5336141 -13.995555 -235.2013 0 1246200 -235.20135 -235.20135 5.2079676 3.1748352 3.165914 9.2831535 -235.20135 0 1246300 -235.2014 -235.2014 -2.8272417 -5.2685684 -5.2768706 2.0637139 -235.2014 0 1246400 -235.20145 -235.20145 -0.23013185 0.48375299 -1.304174 0.13002546 -235.20145 0 1246500 -235.20145 -235.20145 -0.35717241 -0.44761753 -0.19504448 -0.42885523 -235.20145 0 1246600 -235.20145 -235.20145 -0.080695968 -0.10244652 0.025663755 -0.16530514 -235.20145 0 1246700 -235.20145 -235.20145 -0.032058128 -0.021024071 -0.034137184 -0.041013129 -235.20145 0 1246800 -235.20145 -235.20145 -0.046461866 -0.022171414 -0.033728604 -0.083485581 -235.20145 0 1246900 -235.20145 -235.20145 -0.017942994 -0.04438248 -0.022278916 0.012832413 -235.20145 0 1247000 -235.20145 -235.20145 -0.007248873 -0.003603345 -0.010255915 -0.0078873593 -235.20145 0 1247001 -235.20145 -235.20145 0.0082211895 0.011019716 0.0057851157 0.0078587367 -235.20145 0 Loop time of 0.657697 on 1 procs for 1058 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200675858 -235.201452732 -235.201452732 Force two-norm initial, final = 0.699663 4.17801e-05 Force max component initial, final = 0.518103 2.36917e-05 Final line search alpha, max atom move = 1 2.36917e-05 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27377 | 0.27377 | 0.27377 | 0.0 | 41.62 Neigh | 0.2632 | 0.2632 | 0.2632 | 0.0 | 40.02 Comm | 0.047727 | 0.047727 | 0.047727 | 0.0 | 7.26 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.14 Other | | 0.07192 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 794 Dangerous builds = 761 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247001 -235.1972 -235.1972 -227.84869 -185.90209 -195.23563 -302.40836 -235.1972 0 1247100 -235.19829 -235.19829 -3.060868 -6.4699796 -6.5540987 3.8414744 -235.19829 0 1247200 -235.19832 -235.19832 2.5977126 4.363507 4.4089689 -0.979338 -235.19832 0 1247300 -235.19834 -235.19834 -4.7906378 -4.1461902 -4.134732 -6.0909912 -235.19834 0 1247400 -235.19842 -235.19842 1.8182514 0.13209483 0.092918602 5.2297407 -235.19842 0 1247500 -235.19846 -235.19846 -0.49780882 -0.58194129 -0.30162002 -0.60986516 -235.19846 0 1247600 -235.19847 -235.19847 -0.1320114 0.26839607 -0.63777121 -0.026659049 -235.19847 0 1247700 -235.19847 -235.19847 -0.33545562 -0.1891945 -0.23218996 -0.58498241 -235.19847 0 1247800 -235.19847 -235.19847 -0.09973894 -0.088026011 -0.1579828 -0.053208003 -235.19847 0 1247900 -235.19847 -235.19847 -0.036764026 -0.039580855 -0.066695125 -0.0040160987 -235.19847 0 1248000 -235.19847 -235.19847 -0.003370861 -0.0035347761 -0.0012636712 -0.0053141356 -235.19847 0 1248022 -235.19847 -235.19847 -0.0076669636 -0.0049644874 -0.014615844 -0.0034205598 -235.19847 0 Loop time of 0.650221 on 1 procs for 1021 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197199934 -235.198465338 -235.198465338 Force two-norm initial, final = 0.873967 3.48223e-05 Force max component initial, final = 0.650124 3.14154e-05 Final line search alpha, max atom move = 1 3.14154e-05 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35183 | 0.35183 | 0.35183 | 0.0 | 54.11 Neigh | 0.18368 | 0.18368 | 0.18368 | 0.0 | 28.25 Comm | 0.03364 | 0.03364 | 0.03364 | 0.0 | 5.17 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.03 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.13 Other | | 0.08004 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 776 Dangerous builds = 733 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248022 -235.19387 -235.19387 -251.25452 -198.76006 -216.33673 -338.66678 -235.19387 0 1248100 -235.19484 -235.19484 -20.576557 -17.871119 -17.766205 -26.092348 -235.19484 0 1248200 -235.19521 -235.19521 -3.3666031 -10.636143 -11.079201 11.615535 -235.19521 0 1248300 -235.19532 -235.19532 2.8946998 5.6611691 5.8440294 -2.8210993 -235.19532 0 1248400 -235.19538 -235.19538 -7.0301946 -6.3248148 -6.3010583 -8.4647106 -235.19538 0 1248500 -235.19541 -235.19541 -2.2053496 -4.8579855 -5.0260523 3.267989 -235.19541 0 1248600 -235.19543 -235.19543 2.4907857 3.90932 4.0058976 -0.44286057 -235.19543 0 1248700 -235.19544 -235.19544 -4.187877 -3.5882825 -3.5632061 -5.4121423 -235.19544 0 1248800 -235.19555 -235.19555 -0.71735398 3.0830301 -2.2272876 -3.0078044 -235.19555 0 1248900 -235.19557 -235.19557 -0.6655567 -0.78113922 -0.43827117 -0.77725972 -235.19557 0 1249000 -235.19558 -235.19558 0.20362947 0.29163959 0.1539411 0.16530772 -235.19558 0 1249100 -235.19558 -235.19558 0.0017552082 -0.033859139 -0.02676349 0.065888254 -235.19558 0 1249200 -235.19558 -235.19558 0.00013326049 -4.2375194e-05 0.00032365154 0.00011850514 -235.19558 0 1249300 -235.19558 -235.19558 0.00013839471 -5.720516e-05 0.00035984893 0.00011254035 -235.19558 0 1249344 -235.19558 -235.19558 3.2213926e-05 4.3299443e-05 1.358733e-05 3.9755006e-05 -235.19558 0 Loop time of 0.891004 on 1 procs for 1322 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193871488 -235.195575574 -235.195575574 Force two-norm initial, final = 0.966987 1.30658e-07 Force max component initial, final = 0.727864 9.30286e-08 Final line search alpha, max atom move = 1 9.30286e-08 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39542 | 0.39542 | 0.39542 | 0.0 | 44.38 Neigh | 0.32567 | 0.32567 | 0.32567 | 0.0 | 36.55 Comm | 0.064806 | 0.064806 | 0.064806 | 0.0 | 7.27 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.03 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.13 Other | | 0.1037 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1434 Dangerous builds = 1372 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249344 -235.19135 -235.19135 -254.82995 -191.47138 -220.09236 -352.92613 -235.19135 0 1249400 -235.19229 -235.19229 11.619836 23.6223 24.868632 -13.631425 -235.19229 0 1249500 -235.19294 -235.19294 -15.618318 -14.003899 -13.965909 -18.885148 -235.19294 0 1249600 -235.19314 -235.19314 -2.5604566 -8.462116 -8.9008201 9.6815663 -235.19314 0 1249700 -235.19323 -235.19323 8.0567302 9.9683971 10.174531 4.0272628 -235.19323 0 1249800 -235.19327 -235.19327 -7.097005 -6.243901 -6.2283585 -8.8187556 -235.19327 0 1249900 -235.1933 -235.1933 -2.3538912 -5.1189788 -5.3238326 3.3811379 -235.1933 0 1250000 -235.19333 -235.19333 2.447084 3.9925983 4.120939 -0.77228525 -235.19333 0 1250100 -235.19345 -235.19345 0.51590951 -0.4348121 -0.49410359 2.4766442 -235.19345 0 1250200 -235.19351 -235.19351 1.2205505 1.678754 1.7270649 0.25583246 -235.19351 0 1250300 -235.19351 -235.19351 -0.13687101 0.15643345 -0.04523376 -0.52181273 -235.19351 0 1250400 -235.19352 -235.19352 -0.020461512 -0.027244806 0.0641462 -0.098285931 -235.19352 0 1250500 -235.19352 -235.19352 -0.0085604166 -0.014834818 -0.0077605597 -0.0030858725 -235.19352 0 1250600 -235.19352 -235.19352 0.0015761853 -0.01490991 0.018994914 0.00064355144 -235.19352 0 1250645 -235.19352 -235.19352 -0.0087259958 -0.0092562745 -0.0096177755 -0.0073039376 -235.19352 0 Loop time of 0.924716 on 1 procs for 1301 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191345648 -235.193515059 -235.193515059 Force two-norm initial, final = 0.987494 3.37064e-05 Force max component initial, final = 0.758261 2.0658e-05 Final line search alpha, max atom move = 1 2.0658e-05 Iterations, force evaluations = 1301 2601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38406 | 0.38406 | 0.38406 | 0.0 | 41.53 Neigh | 0.40505 | 0.40505 | 0.40505 | 0.0 | 43.80 Comm | 0.050338 | 0.050338 | 0.050338 | 0.0 | 5.44 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.03 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.12 Other | | 0.08393 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1564 Dangerous builds = 1514 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250645 -235.19488 -235.19488 -297.98006 -210.97866 -226.54041 -456.4211 -235.19488 0 1250700 -235.19983 -235.19983 -17.279121 -4.5992052 -4.3766642 -42.861495 -235.19983 0 1250800 -235.2006 -235.2006 10.890772 15.342334 15.524574 1.8054082 -235.2006 0 1250900 -235.20074 -235.20074 -1.0018383 0.27656898 0.29333293 -3.5754167 -235.20074 0 1251000 -235.20081 -235.20081 -12.066961 -25.932494 -26.29437 16.025981 -235.20081 0 1251100 -235.20088 -235.20088 -17.173742 -15.599816 -15.756596 -20.164816 -235.20088 0 1251200 -235.2009 -235.2009 -0.22264619 0.033997387 0.16636839 -0.86830434 -235.2009 0 1251300 -235.20091 -235.20091 -0.19503383 0.31523831 -0.38036873 -0.51997107 -235.20091 0 1251400 -235.20091 -235.20091 -0.011809285 -0.012610294 0.00030294519 -0.023120506 -235.20091 0 1251500 -235.20091 -235.20091 -0.0011359184 -0.00094367694 -0.0013624754 -0.0011016027 -235.20091 0 1251555 -235.20091 -235.20091 0.00033330973 -2.2654791e-06 0.00039366717 0.0006085275 -235.20091 0 Loop time of 0.640579 on 1 procs for 910 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194878167 -235.200913915 -235.200913915 Force two-norm initial, final = 1.19231 1.56899e-06 Force max component initial, final = 0.980265 1.30713e-06 Final line search alpha, max atom move = 1 1.30713e-06 Iterations, force evaluations = 910 1819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32524 | 0.32524 | 0.32524 | 0.0 | 50.77 Neigh | 0.21374 | 0.21374 | 0.21374 | 0.0 | 33.37 Comm | 0.045799 | 0.045799 | 0.045799 | 0.0 | 7.15 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.13 Other | | 0.05481 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 797 Dangerous builds = 697 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251555 -235.2189 -235.2189 -275.71722 -164.33404 -203.96183 -458.85577 -235.2189 0 1251600 -235.22403 -235.22403 9.3033838 14.802158 15.700907 -2.5929134 -235.22403 0 1251700 -235.22446 -235.22446 -13.242792 -11.578389 -11.485308 -16.66468 -235.22446 0 1251800 -235.22456 -235.22456 -4.1663549 -8.991967 -9.6500402 6.1429425 -235.22456 0 1251900 -235.22464 -235.22464 4.0668844 6.8876735 7.3057044 -1.9927249 -235.22464 0 1252000 -235.2247 -235.2247 -8.4893756 -7.4233762 -7.365105 -10.679646 -235.2247 0 1252100 -235.22474 -235.22474 -2.9246405 -6.2246669 -6.6744436 4.1251889 -235.22474 0 1252200 -235.22478 -235.22478 2.911985 4.8941714 5.1849331 -1.3431496 -235.22478 0 1252300 -235.22481 -235.22481 -6.3292096 -5.553775 -5.5132935 -7.9205603 -235.22481 0 1252400 -235.22484 -235.22484 -2.2930743 -4.8434772 -5.1917142 3.1559687 -235.22484 0 1252500 -235.22486 -235.22486 2.3349151 3.9336658 4.1665003 -1.0954206 -235.22486 0 1252600 -235.22488 -235.22488 -5.0712099 -4.4002318 -4.3615754 -6.4518224 -235.22488 0 1252700 -235.2249 -235.2249 -1.9681378 -4.0436381 -4.3280877 2.4673124 -235.2249 0 1252800 -235.22492 -235.22492 2.3850571 3.6289188 3.814755 -0.28850252 -235.22492 0 1252900 -235.22493 -235.22493 -4.2382793 -3.6272509 -3.588648 -5.4989389 -235.22493 0 1253000 -235.22494 -235.22494 -1.8257768 -3.6436782 -3.8939666 2.0603145 -235.22494 0 1253100 -235.22495 -235.22495 2.3838562 3.3848418 3.5385755 0.2281512 -235.22495 0 1253200 -235.22496 -235.22496 -3.5590505 -2.9921147 -2.9527695 -4.7322673 -235.22496 0 1253300 -235.22497 -235.22497 -1.5746409 -3.2054812 -3.4294748 1.9110333 -235.22497 0 1253400 -235.22498 -235.22498 2.4900161 3.315615 3.4473031 0.70713029 -235.22498 0 1253500 -235.22499 -235.22499 -3.0124193 -2.4445756 -2.3999216 -4.1927607 -235.22499 0 1253600 -235.225 -235.225 -1.4278751 -2.8883003 -3.0891094 1.6937844 -235.225 0 1253700 -235.22501 -235.22501 2.0644314 2.7184632 2.82358 0.6512509 -235.22501 0 1253800 -235.22517 -235.22517 -0.99782157 0.37221897 -2.3880819 -0.97760179 -235.22517 0 1253900 -235.22518 -235.22518 -0.35391589 -1.0271007 -0.62469569 0.59004872 -235.22518 0 1254000 -235.22518 -235.22518 0.28028281 0.21723575 0.35788693 0.26572574 -235.22518 0 1254100 -235.22518 -235.22518 0.1746139 0.10275822 0.19060808 0.2304754 -235.22518 0 1254200 -235.22518 -235.22518 0.030448203 0.017840155 0.078351919 -0.0048474641 -235.22518 0 1254300 -235.22518 -235.22518 0.03569266 0.056588538 0.072642651 -0.022153209 -235.22518 0 1254400 -235.22518 -235.22518 -0.011648529 -0.012670151 -0.023278052 0.0010026163 -235.22518 0 1254500 -235.22518 -235.22518 -0.0092957209 -0.019338327 -0.0066147267 -0.0019341093 -235.22518 0 1254600 -235.22518 -235.22518 -0.028217193 -0.033002755 -0.029288488 -0.022360336 -235.22518 0 1254700 -235.22518 -235.22518 -0.0019428239 -0.0045930725 0.00031500897 -0.0015504083 -235.22518 0 1254800 -235.22518 -235.22518 0.00013158714 -0.0017443212 -0.0011873983 0.003326481 -235.22518 0 1254900 -235.22518 -235.22518 -0.0014949181 -0.0017338709 -0.001021774 -0.0017291093 -235.22518 0 1255000 -235.22518 -235.22518 4.6464537e-05 6.1827899e-05 5.3359292e-05 2.4206421e-05 -235.22518 0 1255028 -235.22518 -235.22518 -3.5223065e-05 -3.5488862e-05 -4.0645227e-05 -2.9535107e-05 -235.22518 0 Loop time of 3.0682 on 1 procs for 3473 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.218902391 -235.225184564 -235.225184564 Force two-norm initial, final = 1.14369 1.35413e-07 Force max component initial, final = 0.98499 8.72029e-08 Final line search alpha, max atom move = 1 8.72029e-08 Iterations, force evaluations = 3473 6945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.295 | 1.295 | 1.295 | 0.0 | 42.21 Neigh | 1.2087 | 1.2087 | 1.2087 | 0.0 | 39.39 Comm | 0.24476 | 0.24476 | 0.24476 | 0.0 | 7.98 Output | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.02 Modify | 0.003428 | 0.003428 | 0.003428 | 0.0 | 0.11 Other | | 0.3157 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5864 Ave neighs/atom = 50.5517 Neighbor list builds = 3947 Dangerous builds = 3718 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255028 -235.25366 -235.25366 -222.84607 -110.03815 -167.62272 -390.87733 -235.25366 0 1255100 -235.25706 -235.25706 -18.709922 -8.6701635 -5.4314387 -42.028163 -235.25706 0 1255200 -235.2575 -235.2575 14.829376 9.4395307 7.727111 27.321486 -235.2575 0 1255300 -235.25771 -235.25771 -16.022609 -19.229922 -20.634038 -8.2038657 -235.25771 0 1255400 -235.25784 -235.25784 -6.4802313 -3.1063199 -1.921589 -14.412785 -235.25784 0 1255500 -235.25792 -235.25792 6.7935558 4.0835396 3.1707121 13.126416 -235.25792 0 1255600 -235.25798 -235.25798 -9.0627631 -10.883133 -11.689901 -4.6152553 -235.25798 0 1255700 -235.25802 -235.25802 -3.979657 -1.7261585 -0.91841237 -9.2944002 -235.25802 0 1255800 -235.25817 -235.25817 -2.0364026 -0.83011139 -0.39405817 -4.8850384 -235.25817 0 1255900 -235.25819 -235.25819 2.7973094 1.7410251 1.3739979 5.2769052 -235.25819 0 1256000 -235.2582 -235.2582 -3.657101 -4.3965126 -4.7285817 -1.8462087 -235.2582 0 1256100 -235.25832 -235.25832 -2.5871977 -4.25523 -4.9272005 1.4208375 -235.25832 0 1256200 -235.25838 -235.25838 -0.28802748 -0.089725825 -0.17952742 -0.5948292 -235.25838 0 1256300 -235.25839 -235.25839 -0.91310174 -1.7577286 0.70688427 -1.6884609 -235.25839 0 1256400 -235.2584 -235.2584 1.751197 1.2924221 2.0277341 1.9334349 -235.2584 0 1256500 -235.2584 -235.2584 0.05481321 0.037898436 0.078294685 0.048246511 -235.2584 0 1256600 -235.2584 -235.2584 0.0044113516 0.0083524161 0.0022308045 0.002650834 -235.2584 0 1256682 -235.2584 -235.2584 0.0044809811 0.0031981097 0.0066328905 0.0036119431 -235.2584 0 Loop time of 1.57575 on 1 procs for 1654 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.253658374 -235.258396943 -235.258396943 Force two-norm initial, final = 0.951204 1.80735e-05 Force max component initial, final = 0.838655 1.42267e-05 Final line search alpha, max atom move = 1 1.42267e-05 Iterations, force evaluations = 1654 3308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69734 | 0.69734 | 0.69734 | 0.0 | 44.25 Neigh | 0.64819 | 0.64819 | 0.64819 | 0.0 | 41.14 Comm | 0.08479 | 0.08479 | 0.08479 | 0.0 | 5.38 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.02 Modify | 0.0015759 | 0.0015759 | 0.0015759 | 0.0 | 0.10 Other | | 0.1435 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1908 Dangerous builds = 1701 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256682 -235.29282 -235.29282 -233.60524 -110.99111 -176.25604 -413.56859 -235.29282 0 1256700 -235.29669 -235.29669 -60.567227 -79.850531 -113.16232 11.311167 -235.29669 0 1256800 -235.29791 -235.29791 -11.394786 -5.7244566 -1.8265639 -26.633337 -235.29791 0 1256900 -235.29817 -235.29817 10.797784 6.4523168 3.4787778 22.462258 -235.29817 0 1257000 -235.29832 -235.29832 -14.359303 -16.843856 -19.019027 -7.2150265 -235.29832 0 1257100 -235.29843 -235.29843 -5.1310245 -2.5347793 -0.64955245 -12.208742 -235.29843 0 1257200 -235.2985 -235.2985 5.8767038 3.4267426 1.6931178 12.510251 -235.2985 0 1257300 -235.29855 -235.29855 -8.9444028 -10.48571 -11.851659 -4.4958402 -235.29855 0 1257400 -235.29863 -235.29863 -7.786989 -7.5034003 -7.4476732 -8.4098935 -235.29863 0 1257500 -235.29866 -235.29866 -2.9822094 -5.0856331 -6.7686733 2.907678 -235.29866 0 1257600 -235.29868 -235.29868 2.5803739 3.6073035 4.4626342 -0.32881606 -235.29868 0 1257700 -235.2987 -235.2987 -5.064533 -4.5707893 -4.2912231 -6.3315865 -235.2987 0 1257800 -235.29872 -235.29872 -2.068979 -3.6763225 -4.9638175 2.433203 -235.29872 0 1257900 -235.29874 -235.29874 2.2640312 3.1794155 3.9421009 -0.32942292 -235.29874 0 1258000 -235.29875 -235.29875 -4.1912584 -3.7341143 -3.4642924 -5.3753684 -235.29875 0 1258100 -235.29876 -235.29876 -1.8214469 -3.1974247 -4.3034541 2.0365381 -235.29876 0 1258200 -235.29877 -235.29877 2.2691104 3.0072705 3.6321366 0.16792423 -235.29877 0 1258300 -235.29879 -235.29879 -3.5115601 -3.085989 -2.826264 -4.6224274 -235.29879 0 1258400 -235.2988 -235.2988 -1.5583218 -2.7907144 -3.7816065 1.8973555 -235.2988 0 1258500 -235.2988 -235.2988 2.4086337 3.0200925 3.5491685 0.65664016 -235.2988 0 1258600 -235.29881 -235.29881 -2.9992613 -2.5681547 -2.2931308 -4.1364983 -235.29881 0 1258700 -235.29882 -235.29882 -1.4215318 -2.5212028 -3.4074099 1.6640174 -235.29882 0 1258800 -235.29883 -235.29883 2.6621565 3.1630702 3.6112075 1.2121919 -235.29883 0 1258900 -235.29884 -235.29884 -2.7587252 -2.277514 -1.9580238 -4.040638 -235.29884 0 1259000 -235.29884 -235.29884 -1.4018223 -2.3707695 -3.1559479 1.3212507 -235.29884 0 1259100 -235.29885 -235.29885 3.0887181 3.4676914 3.8294217 1.9690412 -235.29885 0 1259200 -235.29898 -235.29898 -1.5277039 -2.0417968 -2.4444849 -0.096830042 -235.29898 0 1259300 -235.299 -235.299 0.20475088 0.10745691 -0.015547191 0.52234292 -235.299 0 1259400 -235.29901 -235.29901 0.62526657 0.91753438 0.29271001 0.66555531 -235.29901 0 1259500 -235.29901 -235.29901 0.01693143 -0.023940524 0.060747198 0.013987617 -235.29901 0 1259600 -235.29901 -235.29901 0.010171026 0.011313207 0.0098123111 0.009387559 -235.29901 0 1259700 -235.29901 -235.29901 -0.00058098766 0.00014927539 -0.0024886411 0.00059640277 -235.29901 0 1259800 -235.29901 -235.29901 -0.0033308664 -0.0021752287 -0.0034996144 -0.004317756 -235.29901 0 1259900 -235.29901 -235.29901 -0.00059719043 -0.00055124855 -0.00065108057 -0.00058924217 -235.29901 0 1259999 -235.29901 -235.29901 4.9762886e-05 4.4802734e-05 5.4476871e-05 5.0009052e-05 -235.29901 0 Loop time of 3.17001 on 1 procs for 3317 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.292824081 -235.29900623 -235.29900623 Force two-norm initial, final = 1.00406 1.92303e-07 Force max component initial, final = 0.886959 1.168e-07 Final line search alpha, max atom move = 1 1.168e-07 Iterations, force evaluations = 3317 6634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2957 | 1.2957 | 1.2957 | 0.0 | 40.88 Neigh | 1.3527 | 1.3527 | 1.3527 | 0.0 | 42.67 Comm | 0.18397 | 0.18397 | 0.18397 | 0.0 | 5.80 Output | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.02 Modify | 0.0030086 | 0.0030086 | 0.0030086 | 0.0 | 0.09 Other | | 0.334 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 4206 Dangerous builds = 3760 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259999 -235.33799 -235.33799 -193.30559 -78.095166 -138.28492 -363.53669 -235.33799 0 1260000 -235.33817 -235.33817 5.9801499 106.20075 55.180079 -143.44038 -235.33817 0 1260100 -235.34187 -235.34187 -11.564239 -6.4622436 -1.095167 -27.135308 -235.34187 0 1260200 -235.34215 -235.34215 10.877499 6.9544166 2.9379709 22.74011 -235.34215 0 1260300 -235.3423 -235.3423 -14.06247 -16.123978 -18.897677 -7.1657569 -235.3423 0 1260400 -235.34239 -235.34239 -4.9749034 -2.7572285 -0.40675858 -11.760723 -235.34239 0 1260500 -235.34246 -235.34246 5.7655379 3.6310448 1.4561402 12.209429 -235.34246 0 1260600 -235.3425 -235.3425 -8.5987106 -9.8648232 -11.544187 -4.3871214 -235.3425 0 1260700 -235.34254 -235.34254 -3.2563375 -1.7950362 -0.24924121 -7.7247352 -235.34254 0 1260800 -235.34257 -235.34257 4.0128804 2.504636 0.95494417 8.5790611 -235.34257 0 1260900 -235.3426 -235.3426 -6.2543601 -7.1609318 -8.3725716 -3.2295769 -235.3426 0 1261000 -235.34262 -235.34262 -2.5699676 -1.396947 -0.15131367 -6.1616422 -235.34262 0 1261100 -235.34264 -235.34264 3.4135244 2.3769099 1.3262473 6.537416 -235.34264 0 1261200 -235.34265 -235.34265 -4.7863239 -5.4322436 -6.3087628 -2.6179653 -235.34265 0 1261300 -235.34267 -235.34267 -2.1193136 -1.092935 0.0028999045 -5.2679057 -235.34267 0 1261400 -235.34268 -235.34268 2.9149624 2.0789239 1.2331744 5.432789 -235.34268 0 1261500 -235.34269 -235.34269 -3.9066479 -4.4464613 -5.177439 -2.0960435 -235.34269 0 1261600 -235.3427 -235.3427 -1.5805136 -0.70149557 0.24537508 -4.2854204 -235.3427 0 1261700 -235.34271 -235.34271 2.799789 2.0984432 1.3982475 4.9026764 -235.34271 0 1261800 -235.34272 -235.34272 -3.1048442 -3.600868 -4.2582504 -1.4554143 -235.34272 0 1261900 -235.34273 -235.34273 -1.1895378 -0.3713546 0.51966136 -3.7169203 -235.34273 0 1262000 -235.34274 -235.34274 2.5036106 1.8531744 1.199097 4.4585603 -235.34274 0 1262100 -235.34274 -235.34274 -2.3593297 -2.7808043 -3.3313138 -0.96587093 -235.34274 0 1262200 -235.34275 -235.34275 -0.78171236 0.031540153 0.93071757 -3.3073948 -235.34275 0 1262300 -235.34289 -235.34289 -4.0121525 -7.0299493 -8.9692496 3.9627412 -235.34289 0 1262400 -235.34289 -235.34289 -0.07462429 0.48698145 -0.1191733 -0.59168103 -235.34289 0 1262500 -235.34289 -235.34289 -0.026513818 -0.053999002 -0.035560516 0.010018064 -235.34289 0 1262600 -235.3429 -235.3429 0.090197066 0.20664329 -0.1177925 0.18174041 -235.3429 0 1262700 -235.3429 -235.3429 -0.0067215143 -0.0056457937 -0.0025830689 -0.01193568 -235.3429 0 1262800 -235.3429 -235.3429 -0.005048209 -0.008143811 0.0052793433 -0.012280159 -235.3429 0 1262900 -235.3429 -235.3429 -0.00068659815 -0.00079083794 -0.00042665588 -0.00084230064 -235.3429 0 1262953 -235.3429 -235.3429 0.00050642721 0.00040430518 0.0005053767 0.00060959974 -235.3429 0 Loop time of 2.51402 on 1 procs for 2954 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.337988603 -235.342895216 -235.342895216 Force two-norm initial, final = 0.860939 1.93091e-06 Force max component initial, final = 0.779276 1.3071e-06 Final line search alpha, max atom move = 1 1.3071e-06 Iterations, force evaluations = 2954 5908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0068 | 1.0068 | 1.0068 | 0.0 | 40.05 Neigh | 1.1177 | 1.1177 | 1.1177 | 0.0 | 44.46 Comm | 0.14757 | 0.14757 | 0.14757 | 0.0 | 5.87 Output | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.02 Modify | 0.0026472 | 0.0026472 | 0.0026472 | 0.0 | 0.11 Other | | 0.2387 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 3815 Dangerous builds = 3424 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262953 -235.38049 -235.38049 -166.46679 -93.257216 -86.190846 -319.95231 -235.38049 0 1263000 -235.38373 -235.38373 -28.484991 -32.599441 -38.409169 -14.446363 -235.38373 0 1263100 -235.38404 -235.38404 -8.2370156 -4.7491302 -0.73841099 -19.223506 -235.38404 0 1263200 -235.38419 -235.38419 8.2191795 5.280389 1.9261677 17.450982 -235.38419 0 1263300 -235.38428 -235.38428 -11.369816 -12.961396 -15.312188 -5.8358643 -235.38428 0 1263400 -235.38437 -235.38437 -3.6811744 -2.1076247 -0.21472637 -8.7211722 -235.38437 0 1263500 -235.38441 -235.38441 4.3910585 2.7704445 0.86279243 9.5399386 -235.38441 0 1263600 -235.38444 -235.38444 -6.9309631 -7.8944192 -9.3369806 -3.5614895 -235.38444 0 1263700 -235.38447 -235.38447 -2.4778699 -1.3525566 0.017361312 -6.0984145 -235.38447 0 1263800 -235.38449 -235.38449 3.461852 2.4007151 1.1569207 6.82792 -235.38449 0 1263900 -235.3845 -235.3845 -4.9568008 -5.5974932 -6.5737362 -2.6991731 -235.3845 0 1264000 -235.38452 -235.38452 -2.1750091 -1.1995417 -0.0076812013 -5.3178044 -235.38452 0 1264100 -235.38454 -235.38454 2.8662054 2.1231922 1.2601411 5.2152829 -235.38454 0 1264200 -235.38455 -235.38455 -3.5982578 -4.0982632 -4.8547033 -1.8418068 -235.38455 0 1264300 -235.38456 -235.38456 -1.4265086 -0.63892905 0.33643641 -3.9770333 -235.38456 0 1264400 -235.38469 -235.38469 4.2587184 6.4898019 5.226376 1.0599773 -235.38469 0 1264500 -235.38472 -235.38472 0.3965233 0.42633819 0.29364154 0.46959016 -235.38472 0 1264600 -235.38473 -235.38473 -0.043571014 0.21172229 -0.19963458 -0.14280075 -235.38473 0 1264700 -235.38473 -235.38473 0.049074982 0.11439225 0.0010933044 0.031739388 -235.38473 0 1264800 -235.38473 -235.38473 -0.011558011 -0.052221461 -0.0016168509 0.019164278 -235.38473 0 1264840 -235.38473 -235.38473 -0.0019390938 0.0050341178 -0.011554154 0.00070275448 -235.38473 0 Loop time of 1.75747 on 1 procs for 1887 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.380491829 -235.384727465 -235.384727465 Force two-norm initial, final = 0.748434 2.94601e-05 Force max component initial, final = 0.685566 2.47453e-05 Final line search alpha, max atom move = 1 2.47453e-05 Iterations, force evaluations = 1887 3774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71947 | 0.71947 | 0.71947 | 0.0 | 40.94 Neigh | 0.73127 | 0.73127 | 0.73127 | 0.0 | 41.61 Comm | 0.12963 | 0.12963 | 0.12963 | 0.0 | 7.38 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.02 Modify | 0.0017147 | 0.0017147 | 0.0017147 | 0.0 | 0.10 Other | | 0.1751 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 2420 Dangerous builds = 2164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264840 -235.41824 -235.41824 -113.57595 -77.362194 -13.812702 -249.55296 -235.41824 0 1264900 -235.41994 -235.41994 -25.056114 -13.481162 -4.4669116 -57.220267 -235.41994 0 1265000 -235.42087 -235.42087 17.306296 10.976924 5.5371625 35.4048 -235.42087 0 1265100 -235.42116 -235.42116 -17.191503 -19.892033 -22.797465 -8.8850123 -235.42116 0 1265200 -235.42128 -235.42128 -3.4172371 -1.2276283 0.8570213 -9.8811042 -235.42128 0 1265300 -235.42134 -235.42134 5.1793367 3.2373965 1.4018819 10.898732 -235.42134 0 1265400 -235.42138 -235.42138 -7.4285017 -8.5805469 -9.8697715 -3.8351868 -235.42138 0 1265500 -235.42141 -235.42141 -2.9167112 -1.611407 -0.34565552 -6.793071 -235.42141 0 1265600 -235.42145 -235.42145 -4.5345049 -5.3832641 -6.3284207 -1.8918297 -235.42145 0 1265700 -235.42159 -235.42159 -0.43304919 0.9884068 2.4989517 -4.786506 -235.42159 0 1265800 -235.42161 -235.42161 -0.4165642 -0.0097624409 -0.90776544 -0.33216472 -235.42161 0 1265900 -235.42161 -235.42161 -0.30721428 -0.13356867 -0.51160352 -0.27647066 -235.42161 0 1266000 -235.42161 -235.42161 0.043054338 0.041722936 0.018854453 0.068585626 -235.42161 0 1266100 -235.42161 -235.42161 0.096184891 0.076301102 0.18605028 0.02620329 -235.42161 0 1266200 -235.42161 -235.42161 0.038486166 -0.0022160958 0.057237466 0.060437129 -235.42161 0 1266300 -235.42161 -235.42161 -0.0032757451 -0.0031902807 -0.0035180742 -0.0031188803 -235.42161 0 1266400 -235.42161 -235.42161 -0.0014703949 -0.0010967559 -0.0019853625 -0.0013290663 -235.42161 0 1266500 -235.42161 -235.42161 -0.00039902367 -0.00047403762 -0.00087319311 0.00015015972 -235.42161 0 1266549 -235.42161 -235.42161 3.2766426e-05 3.4859226e-05 4.2004098e-05 2.1435953e-05 -235.42161 0 Loop time of 1.43609 on 1 procs for 1709 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.418237319 -235.421612662 -235.421612662 Force two-norm initial, final = 0.572341 1.45015e-07 Force max component initial, final = 0.534531 8.99175e-08 Final line search alpha, max atom move = 1 8.99175e-08 Iterations, force evaluations = 1709 3418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59507 | 0.59507 | 0.59507 | 0.0 | 41.44 Neigh | 0.59676 | 0.59676 | 0.59676 | 0.0 | 41.55 Comm | 0.094839 | 0.094839 | 0.094839 | 0.0 | 6.60 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.02 Modify | 0.0015354 | 0.0015354 | 0.0015354 | 0.0 | 0.11 Other | | 0.1476 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1420 Dangerous builds = 1260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266549 -235.44728 -235.44728 -52.415773 -38.535153 36.424761 -155.13693 -235.44728 0 1266600 -235.44884 -235.44884 2.06202 -0.0537078 -1.3891149 7.6288827 -235.44884 0 1266700 -235.44885 -235.44885 -3.641592 -4.2740245 -4.7055426 -1.9452089 -235.44885 0 1266800 -235.44886 -235.44886 -1.2351746 -0.26033539 0.34827763 -3.7934659 -235.44886 0 1266900 -235.44887 -235.44887 2.2934718 1.6327655 1.2310234 4.0166265 -235.44887 0 1267000 -235.44892 -235.44892 0.1597746 0.28103092 0.3622747 -0.16398182 -235.44892 0 1267100 -235.44893 -235.44893 0.57364343 -0.2266321 0.32597731 1.6215851 -235.44893 0 1267200 -235.44893 -235.44893 0.21810061 0.69409553 0.15733517 -0.19712887 -235.44893 0 1267300 -235.44893 -235.44893 0.0064094087 0.024016808 0.010905707 -0.015694289 -235.44893 0 1267400 -235.44893 -235.44893 0.010953421 0.015054347 0.0086387073 0.0091672096 -235.44893 0 1267500 -235.44893 -235.44893 1.8475218e-05 -8.5383093e-06 8.0169123e-05 -1.620516e-05 -235.44893 0 1267600 -235.44893 -235.44893 3.8496655e-06 -3.9887881e-07 5.9010661e-06 6.0468091e-06 -235.44893 0 1267612 -235.44893 -235.44893 -1.3170472e-07 9.7123754e-07 1.3020266e-07 -1.4965544e-06 -235.44893 0 Loop time of 0.632115 on 1 procs for 1063 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.447276187 -235.44893417 -235.44893417 Force two-norm initial, final = 0.361117 9.02665e-09 Force max component initial, final = 0.332222 3.20624e-09 Final line search alpha, max atom move = 0.5 1.60312e-09 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3985 | 0.3985 | 0.3985 | 0.0 | 63.04 Neigh | 0.13891 | 0.13891 | 0.13891 | 0.0 | 21.98 Comm | 0.028469 | 0.028469 | 0.028469 | 0.0 | 4.50 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.15 Other | | 0.06512 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 702 Dangerous builds = 605 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267612 -235.46208 -235.46208 8.0062763 -11.327406 66.665096 -31.318861 -235.46208 0 1267700 -235.46222 -235.46222 6.5295158 4.2620805 3.7575355 11.568931 -235.46222 0 1267800 -235.46225 -235.46225 -4.6355021 -5.4956644 -5.7061849 -2.7046569 -235.46225 0 1267900 -235.46226 -235.46226 0.4033094 0.59733011 0.64222888 -0.029630798 -235.46226 0 1268000 -235.46227 -235.46227 -0.015844804 -0.058080336 0.025717385 -0.015171459 -235.46227 0 1268100 -235.46227 -235.46227 -0.003240826 -0.0065765128 0.014033373 -0.017179339 -235.46227 0 1268200 -235.46227 -235.46227 0.02415225 0.024656458 0.037218464 0.010581828 -235.46227 0 1268300 -235.46227 -235.46227 0.016289683 0.013131375 0.016502455 0.019235219 -235.46227 0 1268400 -235.46227 -235.46227 -0.0017210695 -0.00067634755 0.00012513183 -0.0046119929 -235.46227 0 1268500 -235.46227 -235.46227 -0.0018678418 -0.0014162075 -0.0014788683 -0.0027084497 -235.46227 0 1268512 -235.46227 -235.46227 -0.0022073418 -0.0022164793 -0.0024814805 -0.0019240657 -235.46227 0 Loop time of 0.785384 on 1 procs for 900 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462080204 -235.462267492 -235.462267492 Force two-norm initial, final = 0.161955 8.88044e-06 Force max component initial, final = 0.14275 5.31157e-06 Final line search alpha, max atom move = 1 5.31157e-06 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38588 | 0.38588 | 0.38588 | 0.0 | 49.13 Neigh | 0.23131 | 0.23131 | 0.23131 | 0.0 | 29.45 Comm | 0.039399 | 0.039399 | 0.039399 | 0.0 | 5.02 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.10 Other | | 0.1279 | | | 16.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 522 Dangerous builds = 491 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268512 -235.46235 -235.46235 57.211701 10.259935 75.545752 85.829415 -235.46235 0 1268600 -235.46261 -235.46261 4.6474759 2.6381559 2.7424919 8.5617798 -235.46261 0 1268700 -235.46263 -235.46263 -4.8062454 -5.8310989 -5.7743772 -2.81326 -235.46263 0 1268800 -235.46265 -235.46265 -1.3968249 -0.029727443 -0.10701902 -4.0537282 -235.46265 0 1268900 -235.46268 -235.46268 0.24884112 0.42592837 0.41430718 -0.093712206 -235.46268 0 1269000 -235.46269 -235.46269 -0.078329644 -0.12351985 -0.36791234 0.25644326 -235.46269 0 1269100 -235.46269 -235.46269 0.047488315 0.098466637 -0.01307418 0.057072489 -235.46269 0 1269200 -235.46269 -235.46269 -0.0018317604 0.0002401031 -0.0017918427 -0.0039435415 -235.46269 0 1269245 -235.46269 -235.46269 1.10723e-05 3.923306e-05 0.00015255584 -0.000158572 -235.46269 0 Loop time of 0.748672 on 1 procs for 733 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.462349819 -235.462692576 -235.462692576 Force two-norm initial, final = 0.248053 8.14143e-07 Force max component initial, final = 0.183792 3.39549e-07 Final line search alpha, max atom move = 0.5 1.69774e-07 Iterations, force evaluations = 733 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3266 | 0.3266 | 0.3266 | 0.0 | 43.62 Neigh | 0.31624 | 0.31624 | 0.31624 | 0.0 | 42.24 Comm | 0.031868 | 0.031868 | 0.031868 | 0.0 | 4.26 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.08 Other | | 0.07317 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 678 Dangerous builds = 614 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269245 -235.45585 -235.45585 89.51793 30.740693 72.094398 165.7187 -235.45585 0 1269300 -235.45713 -235.45713 -11.686288 -14.580521 -14.119503 -6.3588413 -235.45713 0 1269400 -235.45719 -235.45719 -4.3424579 -1.3117165 -1.7894353 -9.926222 -235.45719 0 1269500 -235.45723 -235.45723 4.2875126 2.1775425 2.4967198 8.1882757 -235.45723 0 1269600 -235.45725 -235.45725 -5.4674391 -6.7641553 -6.5562368 -3.0819253 -235.45725 0 1269700 -235.45727 -235.45727 -2.2008979 -0.38747775 -0.66504434 -5.5501716 -235.45727 0 1269800 -235.45728 -235.45728 2.7346903 1.4250192 1.6212015 5.1578501 -235.45728 0 1269900 -235.45729 -235.45729 -3.2839508 -4.1689495 -4.0281938 -1.654709 -235.45729 0 1270000 -235.4573 -235.4573 -1.0984409 0.3043683 0.090869155 -3.69056 -235.4573 0 1270100 -235.45731 -235.45731 2.4063407 1.432473 1.5770901 4.209459 -235.45731 0 1270200 -235.45737 -235.45737 -2.6855399 -2.4224769 -2.3896257 -3.2445171 -235.45737 0 1270300 -235.45739 -235.45739 1.8040447 1.0201281 2.7982274 1.5937785 -235.45739 0 1270400 -235.45739 -235.45739 -0.10094691 -0.21337721 -0.11714611 0.027682599 -235.45739 0 1270500 -235.45739 -235.45739 7.4083252e-05 -0.049526288 -0.0092609736 0.059009511 -235.45739 0 1270600 -235.45739 -235.45739 0.003240423 -0.00058458386 0.0058053728 0.0045004801 -235.45739 0 1270700 -235.45739 -235.45739 9.0062404e-05 0.00010189866 9.9711002e-05 6.8577547e-05 -235.45739 0 1270800 -235.45739 -235.45739 2.0882076e-05 1.3262102e-05 1.5177383e-05 3.4206744e-05 -235.45739 0 1270900 -235.45739 -235.45739 6.4871938e-07 -4.1078892e-06 2.7094405e-06 3.3446068e-06 -235.45739 0 1270910 -235.45739 -235.45739 4.6637559e-07 4.9934964e-07 8.7172872e-07 2.804841e-08 -235.45739 0 Loop time of 1.35811 on 1 procs for 1665 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.455848522 -235.457386892 -235.457386892 Force two-norm initial, final = 0.399914 2.35765e-09 Force max component initial, final = 0.35491 1.86728e-09 Final line search alpha, max atom move = 1 1.86728e-09 Iterations, force evaluations = 1665 3329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56904 | 0.56904 | 0.56904 | 0.0 | 41.90 Neigh | 0.54828 | 0.54828 | 0.54828 | 0.0 | 40.37 Comm | 0.083503 | 0.083503 | 0.083503 | 0.0 | 6.15 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.02 Modify | 0.0015597 | 0.0015597 | 0.0015597 | 0.0 | 0.11 Other | | 0.1554 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1598 Dangerous builds = 1426 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270910 -235.44791 -235.44791 61.728664 2.8734619 53.792027 128.5205 -235.44791 0 1271000 -235.44871 -235.44871 -4.8930014 -4.2147582 -4.3431229 -6.121123 -235.44871 0 1271100 -235.44872 -235.44872 -1.7491102 -3.8142888 -3.3661648 1.9331229 -235.44872 0 1271200 -235.44873 -235.44873 2.4233463 3.3656059 3.1551943 0.74923875 -235.44873 0 1271300 -235.44877 -235.44877 -0.84839112 -1.5124995 -1.3744936 0.34181976 -235.44877 0 1271400 -235.44879 -235.44879 -0.66186111 -0.18890471 -0.50764798 -1.2890307 -235.44879 0 1271500 -235.44879 -235.44879 -0.0057700829 0.025025776 0.068683073 -0.1110191 -235.44879 0 1271600 -235.44879 -235.44879 0.00552213 0.019000515 -0.01186373 0.0094296056 -235.44879 0 1271700 -235.44879 -235.44879 9.526652e-05 -0.0031792456 -0.0018382492 0.0053032944 -235.44879 0 1271800 -235.44879 -235.44879 -0.0027285525 -0.0027061655 -0.0029420176 -0.0025374743 -235.44879 0 1271880 -235.44879 -235.44879 0.00044519237 0.00026358492 0.00040239658 0.00066959563 -235.44879 0 Loop time of 0.780745 on 1 procs for 970 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.447906932 -235.448789165 -235.448789165 Force two-norm initial, final = 0.304867 1.76771e-06 Force max component initial, final = 0.275296 1.43401e-06 Final line search alpha, max atom move = 1 1.43401e-06 Iterations, force evaluations = 970 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44918 | 0.44918 | 0.44918 | 0.0 | 57.53 Neigh | 0.21441 | 0.21441 | 0.21441 | 0.0 | 27.46 Comm | 0.029735 | 0.029735 | 0.029735 | 0.0 | 3.81 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.12 Other | | 0.08628 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 662 Dangerous builds = 578 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271880 -235.43329 -235.43329 6.3768969 -57.742105 27.270725 49.60207 -235.43329 0 1271900 -235.43339 -235.43339 -8.9477118 -4.153027 -5.3776649 -17.312443 -235.43339 0 1272000 -235.43347 -235.43347 4.2468259 1.5286524 2.38344 8.8283854 -235.43347 0 1272100 -235.43349 -235.43349 -2.9510835 -3.9136629 -3.5784323 -1.3611552 -235.43349 0 1272200 -235.4335 -235.4335 -1.52989 -1.8868523 -1.448305 -1.2545128 -235.4335 0 1272300 -235.4335 -235.4335 -0.82092157 -0.80076136 -0.98130881 -0.68069455 -235.4335 0 1272400 -235.4335 -235.4335 0.014033019 0.0088406341 0.0083240565 0.024934366 -235.4335 0 1272500 -235.4335 -235.4335 0.034651158 0.010241985 -0.011199463 0.10491095 -235.4335 0 1272600 -235.4335 -235.4335 0.0080722893 0.0067887835 0.0058206739 0.01160741 -235.4335 0 1272656 -235.4335 -235.4335 0.00063782846 -0.0066361105 0.0065397939 0.002009802 -235.4335 0 Loop time of 0.682772 on 1 procs for 776 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.433292033 -235.433500749 -235.433500749 Force two-norm initial, final = 0.175858 2.09648e-05 Force max component initial, final = 0.123699 1.42225e-05 Final line search alpha, max atom move = 1 1.42225e-05 Iterations, force evaluations = 776 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35843 | 0.35843 | 0.35843 | 0.0 | 52.50 Neigh | 0.20147 | 0.20147 | 0.20147 | 0.0 | 29.51 Comm | 0.036851 | 0.036851 | 0.036851 | 0.0 | 5.40 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.10 Other | | 0.08522 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 479 Dangerous builds = 426 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272656 -235.40929 -235.40929 -29.034581 -100.38467 7.3930832 5.887845 -235.40929 0 1272700 -235.40937 -235.40937 4.2028944 0.90559233 2.353174 9.3499169 -235.40937 0 1272800 -235.40939 -235.40939 -2.414272 -3.3750552 -2.9147952 -0.95296574 -235.40939 0 1272900 -235.40939 -235.40939 0.0070182541 0.019453022 -0.013018112 0.014619852 -235.40939 0 1272929 -235.40939 -235.40939 -0.0015233211 -0.0014600947 -0.0041909714 0.0010811029 -235.40939 0 Loop time of 0.334595 on 1 procs for 273 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.40928693 -235.409390144 -235.409390144 Force two-norm initial, final = 0.216632 1.19225e-05 Force max component initial, final = 0.215051 8.97482e-06 Final line search alpha, max atom move = 1 8.97482e-06 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14514 | 0.14514 | 0.14514 | 0.0 | 43.38 Neigh | 0.13052 | 0.13052 | 0.13052 | 0.0 | 39.01 Comm | 0.026481 | 0.026481 | 0.026481 | 0.0 | 7.91 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.07 Other | | 0.03216 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 302 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272929 -235.37762 -235.37762 -29.772325 -100.21439 -3.4270859 14.324501 -235.37762 0 1273000 -235.37775 -235.37775 3.9668426 6.6189356 5.0922155 0.18937665 -235.37775 0 1273100 -235.37778 -235.37778 -3.2118965 -2.5435918 -2.8788567 -4.213241 -235.37778 0 1273200 -235.37778 -235.37778 0.13338315 0.085498642 0.11253724 0.20211356 -235.37778 0 1273300 -235.37778 -235.37778 0.00029676118 -0.008221609 0.010516691 -0.0014047985 -235.37778 0 1273400 -235.37778 -235.37778 -0.0050891359 -0.0060116969 -0.0049522897 -0.0043034211 -235.37778 0 1273500 -235.37778 -235.37778 -0.00036451777 -0.00046477111 -0.0014384626 0.00080968038 -235.37778 0 1273600 -235.37778 -235.37778 -0.00084819179 -0.00066267917 -0.0011556897 -0.00072620648 -235.37778 0 1273660 -235.37778 -235.37778 -3.8379473e-07 1.0965668e-05 6.8080871e-09 -1.2123861e-05 -235.37778 0 Loop time of 0.625156 on 1 procs for 731 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.377621879 -235.377784117 -235.377784117 Force two-norm initial, final = 0.218517 6.04996e-08 Force max component initial, final = 0.214672 2.59642e-08 Final line search alpha, max atom move = 1 2.59642e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33543 | 0.33543 | 0.33543 | 0.0 | 53.66 Neigh | 0.17904 | 0.17904 | 0.17904 | 0.0 | 28.64 Comm | 0.042377 | 0.042377 | 0.042377 | 0.0 | 6.78 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.10 Other | | 0.06756 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 396 Dangerous builds = 350 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273660 -235.34416 -235.34416 5.9917416 -46.839361 -7.4763443 72.29093 -235.34416 0 1273700 -235.34457 -235.34457 -17.615659 -22.823808 -19.565627 -10.457543 -235.34457 0 1273800 -235.34468 -235.34468 -3.5822159 0.27439287 -2.0457536 -8.975287 -235.34468 0 1273900 -235.34472 -235.34472 3.1307161 0.4118031 1.9986113 6.9817339 -235.34472 0 1274000 -235.34473 -235.34473 -3.2671951 -4.4826225 -3.7346111 -1.5843517 -235.34473 0 1274100 -235.34474 -235.34474 -0.67928985 1.280996 0.11203242 -3.4308979 -235.34474 0 1274200 -235.34476 -235.34476 -0.36155178 -0.45731226 -0.087082913 -0.54026017 -235.34476 0 1274300 -235.34477 -235.34477 -0.14361987 0.2295379 -0.13348106 -0.52691646 -235.34477 0 1274400 -235.34477 -235.34477 -0.044071487 0.0035813746 -0.026302987 -0.10949285 -235.34477 0 1274500 -235.34477 -235.34477 -0.014709812 -0.0058547944 -0.011545215 -0.026729428 -235.34477 0 1274600 -235.34477 -235.34477 -0.014000372 -0.019764999 -0.019258081 -0.0029780365 -235.34477 0 1274700 -235.34477 -235.34477 -0.0052156195 0.0024459538 -0.0079266596 -0.010166153 -235.34477 0 1274800 -235.34477 -235.34477 0.00086194618 0.0022044238 -0.0015284888 0.0019099036 -235.34477 0 1274900 -235.34477 -235.34477 0.0015275986 0.0026846165 0.00078893722 0.0011092419 -235.34477 0 1275000 -235.34477 -235.34477 0.011960564 0.016907459 0.0092175925 0.00975664 -235.34477 0 1275100 -235.34477 -235.34477 7.0243191e-06 -0.00047726552 -0.00041246792 0.0009108064 -235.34477 0 1275106 -235.34477 -235.34477 5.7738286e-05 0.0085297767 -0.0074452433 -0.00091131855 -235.34477 0 Loop time of 1.19925 on 1 procs for 1446 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.344159914 -235.344766638 -235.344766638 Force two-norm initial, final = 0.192633 2.4407e-05 Force max component initial, final = 0.154847 1.82745e-05 Final line search alpha, max atom move = 1 1.82745e-05 Iterations, force evaluations = 1446 2891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61686 | 0.61686 | 0.61686 | 0.0 | 51.44 Neigh | 0.35467 | 0.35467 | 0.35467 | 0.0 | 29.57 Comm | 0.085737 | 0.085737 | 0.085737 | 0.0 | 7.15 Output | 0.013973 | 0.013973 | 0.013973 | 0.0 | 1.17 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.12 Other | | 0.1266 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 810 Dangerous builds = 716 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275106 -235.31949 -235.31949 67.211183 57.349966 -9.822997 154.10658 -235.31949 0 1275200 -235.32087 -235.32087 -29.277693 -39.118774 -33.674693 -15.039613 -235.32087 0 1275300 -235.32119 -235.32119 -6.6093005 0.19139435 -3.6527649 -16.366531 -235.32119 0 1275400 -235.32131 -235.32131 6.3475129 0.73998924 3.7451463 14.557403 -235.32131 0 1275500 -235.32138 -235.32138 -8.9902547 -11.96603 -10.37601 -4.6287237 -235.32138 0 1275600 -235.32141 -235.32141 -2.7560389 -0.0076019357 -1.5025947 -6.7579201 -235.32141 0 1275700 -235.32144 -235.32144 3.4961213 0.81678899 2.2371877 7.4343872 -235.32144 0 1275800 -235.32146 -235.32146 -5.0290783 -6.6024659 -5.7658139 -2.718955 -235.32146 0 1275900 -235.32147 -235.32147 -1.9277189 0.092015498 -0.99016696 -4.8850053 -235.32147 0 1276000 -235.32148 -235.32148 2.8049824 1.2290424 2.0601144 5.1257904 -235.32148 0 1276100 -235.32149 -235.32149 -3.1706587 -4.326694 -3.7136775 -1.4716047 -235.32149 0 1276200 -235.3215 -235.3215 -1.0750009 0.61710251 -0.28376261 -3.5583425 -235.3215 0 1276300 -235.32151 -235.32151 2.4084849 1.1145074 1.7955672 4.3153802 -235.32151 0 1276400 -235.32157 -235.32157 -2.9015184 -2.0048446 -3.0226934 -3.6770171 -235.32157 0 1276500 -235.32159 -235.32159 0.012296922 -0.077023164 -0.1308534 0.24476732 -235.32159 0 1276600 -235.3216 -235.3216 -0.049759506 -0.056542654 -0.040293036 -0.052442827 -235.3216 0 1276700 -235.3216 -235.3216 -0.004302404 0.18703378 0.14047534 -0.34041632 -235.3216 0 1276752 -235.3216 -235.3216 0.0023430197 0.0069388301 -0.0015348632 0.001625092 -235.3216 0 Loop time of 1.38319 on 1 procs for 1646 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.319494116 -235.321599004 -235.321599004 Force two-norm initial, final = 0.36341 2.45607e-05 Force max component initial, final = 0.330109 1.48596e-05 Final line search alpha, max atom move = 1 1.48596e-05 Iterations, force evaluations = 1646 3292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54595 | 0.54595 | 0.54595 | 0.0 | 39.47 Neigh | 0.56777 | 0.56777 | 0.56777 | 0.0 | 41.05 Comm | 0.11664 | 0.11664 | 0.11664 | 0.0 | 8.43 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.02 Modify | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.11 Other | | 0.1509 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2178 Dangerous builds = 1938 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276752 -235.31398 -235.31398 76.628735 95.966346 -7.7214433 141.6413 -235.31398 0 1276800 -235.31532 -235.31532 -9.1130598 -11.528272 -10.798667 -5.0122397 -235.31532 0 1276900 -235.31536 -235.31536 -3.1141493 -0.58784357 -1.4062993 -7.348305 -235.31536 0 1277000 -235.31538 -235.31538 3.5139618 1.5713639 2.2035616 6.7669598 -235.31538 0 1277100 -235.31539 -235.31539 -4.5445814 -5.7642644 -5.3613219 -2.5081579 -235.31539 0 1277200 -235.31548 -235.31548 1.4637389 0.7646893 1.7874381 1.8390894 -235.31548 0 1277300 -235.3155 -235.3155 -0.96498248 -1.7191784 -1.2849323 0.10916324 -235.3155 0 1277400 -235.3155 -235.3155 -0.038729377 -0.053548074 -0.017169198 -0.045470858 -235.3155 0 1277500 -235.3155 -235.3155 -0.00071039031 -0.011945933 0.0053612391 0.0044535228 -235.3155 0 1277600 -235.3155 -235.3155 -0.0031178646 -0.015732089 0.012160966 -0.0057824702 -235.3155 0 1277700 -235.3155 -235.3155 -0.0035219998 -0.002619251 -0.0052003444 -0.0027464038 -235.3155 0 1277786 -235.3155 -235.3155 -0.00020381136 -0.00028681271 -0.00040335033 7.8728973e-05 -235.3155 0 Loop time of 0.707268 on 1 procs for 1034 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.313982332 -235.315497603 -235.315497603 Force two-norm initial, final = 0.374863 2.55822e-06 Force max component initial, final = 0.303476 8.649e-07 Final line search alpha, max atom move = 1 8.649e-07 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40564 | 0.40564 | 0.40564 | 0.0 | 57.35 Neigh | 0.1571 | 0.1571 | 0.1571 | 0.0 | 22.21 Comm | 0.051666 | 0.051666 | 0.051666 | 0.0 | 7.31 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.15 Other | | 0.09163 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 662 Dangerous builds = 571 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277786 -235.31541 -235.31541 -0.083177197 -0.55532496 -0.64552896 0.95132233 -235.31541 0 1277800 -235.31541 -235.31541 0.12566431 0.080488188 0.16599423 0.1305105 -235.31541 0 1277900 -235.31541 -235.31541 0.016164785 0.017460633 0.011782768 0.019250953 -235.31541 0 1277955 -235.31541 -235.31541 -0.014206433 -0.011826333 -0.0054133694 -0.025379595 -235.31541 0 Loop time of 0.131321 on 1 procs for 169 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.315405015 -235.315405154 -235.315405154 Force two-norm initial, final = 0.0028517 6.56705e-05 Force max component initial, final = 0.00203868 5.43882e-05 Final line search alpha, max atom move = 1 5.43882e-05 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11693 | 0.11693 | 0.11693 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029745 | 0.0029745 | 0.0029745 | 0.0 | 2.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.03 Modify | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.14 Other | | 0.0112 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277955 -235.31922 -235.31922 -46.167539 -56.802863 9.6893391 -91.389092 -235.31922 0 1278000 -235.31981 -235.31981 6.1268452 10.469208 8.4113333 -0.50000573 -235.31981 0 1278100 -235.3199 -235.3199 -9.3088505 -8.0417424 -8.607118 -11.277691 -235.3199 0 1278200 -235.31994 -235.31994 -3.5212149 -7.9867431 -5.7561882 3.1792866 -235.31994 0 1278300 -235.31996 -235.31996 2.4282855 4.2520816 3.3644559 -0.33168113 -235.31996 0 1278400 -235.31998 -235.31998 -4.094446 -3.3413578 -3.7023252 -5.2396549 -235.31998 0 1278500 -235.31999 -235.31999 -1.5065328 -3.7737238 -2.6307693 1.8848948 -235.31999 0 1278600 -235.32 -235.32 2.5988875 3.5657881 3.08615 1.1447243 -235.32 0 1278700 -235.32002 -235.32002 -24.088571 -30.069092 -27.001188 -15.195432 -235.32002 0 1278800 -235.32006 -235.32006 -0.77011378 -1.9313812 -0.76097307 0.38201289 -235.32006 0 1278900 -235.32006 -235.32006 -0.0086761073 0.010833344 -0.00023056018 -0.036631106 -235.32006 0 1279000 -235.32006 -235.32006 -0.0032454736 0.0053440975 -0.015329776 0.00024925734 -235.32006 0 1279100 -235.32006 -235.32006 0.026783245 -0.0014759965 0.032561703 0.049264028 -235.32006 0 1279200 -235.32006 -235.32006 0.018356009 0.024825352 0.028430762 0.0018119145 -235.32006 0 1279300 -235.32006 -235.32006 0.016510759 0.050571904 0.014402703 -0.015442331 -235.32006 0 1279400 -235.32006 -235.32006 -0.0019070107 -0.0054276163 -0.0050036642 0.0047102484 -235.32006 0 1279500 -235.32006 -235.32006 -0.00037581885 -0.00035895546 -0.00044731287 -0.00032118823 -235.32006 0 1279600 -235.32006 -235.32006 -9.9805705e-06 -1.0606708e-05 -5.3658271e-06 -1.3969176e-05 -235.32006 0 1279700 -235.32006 -235.32006 -3.1182314e-07 -8.0426596e-08 -4.0244665e-07 -4.5259617e-07 -235.32006 0 1279747 -235.32006 -235.32006 1.2073187e-07 1.0776481e-08 1.2609086e-07 2.2532827e-07 -235.32006 0 Loop time of 1.34805 on 1 procs for 1792 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.319223134 -235.320062387 -235.320062387 Force two-norm initial, final = 0.237084 5.60179e-10 Force max component initial, final = 0.195847 4.82924e-10 Final line search alpha, max atom move = 1 4.82924e-10 Iterations, force evaluations = 1792 3583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61319 | 0.61319 | 0.61319 | 0.0 | 45.49 Neigh | 0.49704 | 0.49704 | 0.49704 | 0.0 | 36.87 Comm | 0.11226 | 0.11226 | 0.11226 | 0.0 | 8.33 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.02 Modify | 0.0017116 | 0.0017116 | 0.0017116 | 0.0 | 0.13 Other | | 0.1235 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1290 Dangerous builds = 1138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279747 -235.33879 -235.33879 -76.74037 -79.401441 16.405349 -167.22502 -235.33879 0 1279800 -235.33993 -235.33993 -42.033954 -36.094771 -38.844985 -51.162105 -235.33993 0 1279900 -235.34066 -235.34066 -12.639343 -29.37826 -19.665418 11.125649 -235.34066 0 1280000 -235.34092 -235.34092 7.1344661 12.1084 9.24308 0.051918422 -235.34092 0 1280100 -235.34103 -235.34103 -10.103396 -5.7150883 -8.1581049 -16.436994 -235.34103 0 1280200 -235.34109 -235.34109 -4.1929113 -9.6929336 -6.4321307 3.5463305 -235.34109 0 1280300 -235.34112 -235.34112 3.1045517 5.2003534 3.9573272 0.15597451 -235.34112 0 1280400 -235.34114 -235.34114 -5.2937701 -4.4965611 -4.9159483 -6.4688009 -235.34114 0 1280500 -235.3412 -235.3412 -1.1763914 -2.0733343 -1.5291771 0.073337035 -235.3412 0 1280600 -235.34131 -235.34131 0.35024659 2.758045 4.6884328 -6.395738 -235.34131 0 1280700 -235.34131 -235.34131 0.3839137 0.24570128 0.54299659 0.36304322 -235.34131 0 1280800 -235.34131 -235.34131 -0.76859671 -0.37677634 -1.2478454 -0.68116836 -235.34131 0 1280900 -235.34131 -235.34131 0.15829688 0.13217979 0.05376693 0.28894392 -235.34131 0 1281000 -235.34131 -235.34131 0.0027899841 0.0022421602 0.0011067575 0.0050210347 -235.34131 0 1281100 -235.34131 -235.34131 0.00077064667 0.0013161173 0.00084218185 0.00015364082 -235.34131 0 1281110 -235.34131 -235.34131 0.00094560605 0.001171463 0.00097164595 0.00069370926 -235.34131 0 Loop time of 1.0074 on 1 procs for 1363 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.338791706 -235.341310069 -235.341310069 Force two-norm initial, final = 0.409208 4.40805e-06 Force max component initial, final = 0.358304 2.5108e-06 Final line search alpha, max atom move = 1 2.5108e-06 Iterations, force evaluations = 1363 2726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47723 | 0.47723 | 0.47723 | 0.0 | 47.37 Neigh | 0.3203 | 0.3203 | 0.3203 | 0.0 | 31.79 Comm | 0.073815 | 0.073815 | 0.073815 | 0.0 | 7.33 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.03 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.12 Other | | 0.1346 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1312 Dangerous builds = 1165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281110 -235.373 -235.373 -21.076304 22.06261 8.4593955 -93.750916 -235.373 0 1281200 -235.3737 -235.3737 -9.9897962 -8.6098242 -9.2337234 -12.125841 -235.3737 0 1281300 -235.37374 -235.37374 -2.9723179 -7.0096458 -4.7441546 2.8368467 -235.37374 0 1281400 -235.37376 -235.37376 2.1807588 3.6326322 2.8061745 0.10346985 -235.37376 0 1281500 -235.3738 -235.3738 1.3156481 5.1711195 -2.965937 1.7417619 -235.3738 0 1281600 -235.37381 -235.37381 0.23487819 0.86180605 -0.18235601 0.025184537 -235.37381 0 1281700 -235.37381 -235.37381 -0.035084305 -0.067725003 -0.059205923 0.021678009 -235.37381 0 1281800 -235.37381 -235.37381 -0.03850098 -0.0024395041 -0.06429848 -0.048764955 -235.37381 0 1281900 -235.37381 -235.37381 -0.01191228 -0.010279321 -0.013744487 -0.011713032 -235.37381 0 1282000 -235.37381 -235.37381 0.001301567 0.0031785703 -0.00016021125 0.00088634209 -235.37381 0 1282013 -235.37381 -235.37381 -0.0043332195 -0.0050910996 -0.0039491601 -0.0039593987 -235.37381 0 Loop time of 0.831141 on 1 procs for 903 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.373000155 -235.373807835 -235.373807835 Force two-norm initial, final = 0.216352 1.68055e-05 Force max component initial, final = 0.200826 1.0904e-05 Final line search alpha, max atom move = 1 1.0904e-05 Iterations, force evaluations = 903 1805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42263 | 0.42263 | 0.42263 | 0.0 | 50.85 Neigh | 0.27451 | 0.27451 | 0.27451 | 0.0 | 33.03 Comm | 0.04913 | 0.04913 | 0.04913 | 0.0 | 5.91 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.11 Other | | 0.08379 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 622 Dangerous builds = 546 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282013 -235.40584 -235.40584 24.7786 92.399315 3.2642747 -21.32779 -235.40584 0 1282100 -235.406 -235.406 -3.9019335 -8.9665111 -6.6241499 3.8848606 -235.406 0 1282200 -235.40602 -235.40602 2.2302147 3.4026102 2.8443811 0.44365274 -235.40602 0 1282300 -235.40603 -235.40603 0.59164909 0.7246771 0.36217805 0.68809213 -235.40603 0 1282400 -235.40603 -235.40603 0.026215088 0.025864546 0.029089527 0.023691192 -235.40603 0 1282500 -235.40603 -235.40603 -0.029405591 -0.017328123 -0.050014647 -0.020874003 -235.40603 0 1282521 -235.40603 -235.40603 0.0067092921 0.0093476713 0.0036196953 0.0071605098 -235.40603 0 Loop time of 0.321684 on 1 procs for 508 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.40584262 -235.406029598 -235.406029598 Force two-norm initial, final = 0.205341 2.72438e-05 Force max component initial, final = 0.197919 2.00144e-05 Final line search alpha, max atom move = 1 2.00144e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14261 | 0.14261 | 0.14261 | 0.0 | 44.33 Neigh | 0.11235 | 0.11235 | 0.11235 | 0.0 | 34.92 Comm | 0.017828 | 0.017828 | 0.017828 | 0.0 | 5.54 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.15 Other | | 0.04832 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 406 Dangerous builds = 361 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282521 -235.43106 -235.43106 30.145929 101.25556 -6.6438424 -4.1739283 -235.43106 0 1282600 -235.43117 -235.43117 -0.042725628 -0.034896282 -0.043146573 -0.050134029 -235.43117 0 1282700 -235.43117 -235.43117 -0.014523182 -0.023190696 -0.012175459 -0.0082033902 -235.43117 0 1282800 -235.43117 -235.43117 -0.029434742 -0.019552308 -0.032736713 -0.036015205 -235.43117 0 1282900 -235.43117 -235.43117 -0.00042821077 0.0028253438 0.00059030125 -0.0047002773 -235.43117 0 1282981 -235.43117 -235.43117 -3.7166386e-05 -5.602179e-05 -6.7795847e-05 1.2318479e-05 -235.43117 0 Loop time of 0.317574 on 1 procs for 460 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.431063151 -235.431165576 -235.431165576 Force two-norm initial, final = 0.218141 5.88621e-07 Force max component initial, final = 0.216901 1.45282e-07 Final line search alpha, max atom move = 0.5 7.26408e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22869 | 0.22869 | 0.22869 | 0.0 | 72.01 Neigh | 0.0070212 | 0.0070212 | 0.0070212 | 0.0 | 2.21 Comm | 0.036657 | 0.036657 | 0.036657 | 0.0 | 11.54 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.15 Other | | 0.04465 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 33 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282981 -235.44727 -235.44727 1.1336999 64.582128 -24.050184 -37.130845 -235.44727 0 1283000 -235.44741 -235.44741 -5.3460351 -7.0678053 -6.1893937 -2.7809062 -235.44741 0 1283100 -235.44742 -235.44742 -1.3531896 -0.020298289 -0.29350709 -3.7457635 -235.44742 0 1283200 -235.44743 -235.44743 -0.12680918 -0.11691077 -0.16865459 -0.094862179 -235.44743 0 1283300 -235.44743 -235.44743 0.030871848 0.025448407 0.084987605 -0.017820467 -235.44743 0 1283400 -235.44743 -235.44743 0.017350777 0.018095086 0.0091433296 0.024813916 -235.44743 0 1283500 -235.44743 -235.44743 0.013689716 0.0033004093 0.0015254 0.036243338 -235.44743 0 1283600 -235.44743 -235.44743 0.00090876878 0.00060824387 0.0015573183 0.00056074418 -235.44743 0 1283619 -235.44743 -235.44743 -0.0039581236 -0.0071791608 -0.0038149718 -0.00088023818 -235.44743 0 Loop time of 0.250373 on 1 procs for 638 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 = -235.447266801 -235.44743078 -235.44743078 Force two-norm initial, final = 0.169535 1.80456e-05 Force max component initial, final = 0.138352 1.53729e-05 Final line search alpha, max atom move = 1 1.53729e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15252 | 0.15252 | 0.15252 | 0.0 | 60.92 Neigh | 0.048339 | 0.048339 | 0.048339 | 0.0 | 19.31 Comm | 0.014222 | 0.014222 | 0.014222 | 0.0 | 5.68 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.05 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.22 Other | | 0.03463 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 230 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283619 -235.45595 -235.45595 -52.091297 2.7318009 -52.286769 -106.71892 -235.45595 0 1283700 -235.45634 -235.45634 -3.9387828 -13.421373 -12.116223 13.721248 -235.45634 0 1283800 -235.4565 -235.4565 2.4488512 5.9866769 5.4936269 -4.1337501 -235.4565 0 1283900 -235.45654 -235.45654 -3.7291732 -3.0106746 -3.1012974 -5.0755475 -235.45654 0 1284000 -235.45659 -235.45659 1.6633216 0.22270466 0.43236711 4.334893 -235.45659 0 1284100 -235.45661 -235.45661 -1.0113772 -0.86049492 -1.1313 -1.0423365 -235.45661 0 1284200 -235.45662 -235.45662 0.029353759 0.027712479 0.0140075 0.046341299 -235.45662 0 1284300 -235.45662 -235.45662 0.22563341 0.17696663 0.26528007 0.23465353 -235.45662 0 1284400 -235.45662 -235.45662 0.04709223 0.060142489 0.046083005 0.035051196 -235.45662 0 1284500 -235.45662 -235.45662 0.0011284117 0.0013117016 0.0037949485 -0.0017214149 -235.45662 0 1284600 -235.45662 -235.45662 0.001819812 -0.002728328 0.00013438154 0.0080533826 -235.45662 0 1284700 -235.45662 -235.45662 0.02483075 0.025063241 0.022740822 0.026688186 -235.45662 0 1284706 -235.45662 -235.45662 -0.012574523 -0.013661182 -0.010904805 -0.013157584 -235.45662 0 Loop time of 0.959974 on 1 procs for 1087 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.4559475 -235.456615187 -235.456615187 Force two-norm initial, final = 0.259545 4.74677e-05 Force max component initial, final = 0.228622 2.92547e-05 Final line search alpha, max atom move = 1 2.92547e-05 Iterations, force evaluations = 1087 2173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51134 | 0.51134 | 0.51134 | 0.0 | 53.27 Neigh | 0.32114 | 0.32114 | 0.32114 | 0.0 | 33.45 Comm | 0.048352 | 0.048352 | 0.048352 | 0.0 | 5.04 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.10 Other | | 0.07794 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 748 Dangerous builds = 716 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284706 -235.46079 -235.46079 -89.314267 -36.579778 -73.001634 -158.36139 -235.46079 0 1284800 -235.46208 -235.46208 1.8310096 4.1677501 4.0047927 -2.6795139 -235.46208 0 1284900 -235.46211 -235.46211 -6.20752 -5.9090701 -5.9258183 -6.7876717 -235.46211 0 1285000 -235.46223 -235.46223 1.9555419 1.9762908 3.7806551 0.10967979 -235.46223 0 1285100 -235.46223 -235.46223 -0.40148863 -1.4166594 0.37829905 -0.16610557 -235.46223 0 1285200 -235.46223 -235.46223 -0.001402267 0.0054629564 -0.0025294326 -0.0071403248 -235.46223 0 1285300 -235.46223 -235.46223 0.0012828613 0.0030017727 0.0034345234 -0.0025877121 -235.46223 0 1285317 -235.46223 -235.46223 -0.0025121905 0.0015451409 -0.017047891 0.0079661783 -235.46223 0 Loop time of 0.722418 on 1 procs for 611 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.460792326 -235.462232653 -235.462232653 Force two-norm initial, final = 0.388008 4.11276e-05 Force max component initial, final = 0.339223 3.6511e-05 Final line search alpha, max atom move = 1 3.6511e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38896 | 0.38896 | 0.38896 | 0.0 | 53.84 Neigh | 0.19382 | 0.19382 | 0.19382 | 0.0 | 26.83 Comm | 0.055678 | 0.055678 | 0.055678 | 0.0 | 7.71 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.09 Other | | 0.08318 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 434 Dangerous builds = 398 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285317 -235.46235 -235.46235 -69.162739 -22.240258 -76.658052 -108.58991 -235.46235 0 1285400 -235.46266 -235.46266 14.079747 11.333208 10.840524 20.065508 -235.46266 0 1285500 -235.46277 -235.46277 -8.6703336 -10.81881 -11.254882 -3.9373089 -235.46277 0 1285600 -235.4628 -235.4628 -2.6974495 -0.72383097 -0.34020578 -7.0283117 -235.4628 0 1285700 -235.46286 -235.46286 -0.73667028 0.0067807675 -1.4138933 -0.80289827 -235.46286 0 1285800 -235.46287 -235.46287 -1.2062987 -1.4631931 -1.0041923 -1.1515108 -235.46287 0 1285900 -235.46287 -235.46287 0.073113304 -0.26312304 0.47492548 0.0075374686 -235.46287 0 1286000 -235.46287 -235.46287 -0.012724394 -0.0097934863 -0.013145264 -0.015234432 -235.46287 0 1286072 -235.46287 -235.46287 0.014674428 0.009916442 0.022242406 0.011864436 -235.46287 0 Loop time of 0.74781 on 1 procs for 755 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462346205 -235.462874324 -235.462874324 Force two-norm initial, final = 0.291941 5.92785e-05 Force max component initial, final = 0.232565 4.76392e-05 Final line search alpha, max atom move = 1 4.76392e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34532 | 0.34532 | 0.34532 | 0.0 | 46.18 Neigh | 0.2431 | 0.2431 | 0.2431 | 0.0 | 32.51 Comm | 0.066435 | 0.066435 | 0.066435 | 0.0 | 8.88 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.09 Other | | 0.09219 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 680 Dangerous builds = 649 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286072 -235.45109 -235.45109 -12.599242 10.80062 -69.593462 20.995115 -235.45109 0 1286100 -235.45118 -235.45118 7.990964 9.3550547 10.28489 4.332947 -235.45118 0 1286200 -235.45121 -235.45121 -3.9014388 -3.4521126 -3.1894671 -5.0627366 -235.45121 0 1286300 -235.45122 -235.45122 -0.48290581 -0.16093794 -0.68152375 -0.60625573 -235.45122 0 1286400 -235.45122 -235.45122 -0.0090469504 -0.049859946 -0.022798567 0.045517662 -235.45122 0 1286499 -235.45122 -235.45122 0.00011319619 -0.001512855 0.0045796427 -0.0027271991 -235.45122 0 Loop time of 0.437312 on 1 procs for 427 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.451091524 -235.451217791 -235.451217791 Force two-norm initial, final = 0.159014 1.32639e-05 Force max component initial, final = 0.149027 9.81033e-06 Final line search alpha, max atom move = 1 9.81033e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18894 | 0.18894 | 0.18894 | 0.0 | 43.20 Neigh | 0.18101 | 0.18101 | 0.18101 | 0.0 | 41.39 Comm | 0.014862 | 0.014862 | 0.014862 | 0.0 | 3.40 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.10 Other | | 0.05198 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 336 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286499 -235.4238 -235.4238 47.192881 34.8554 -46.946493 153.66973 -235.4238 0 1286500 -235.42388 -235.42388 -112.68714 -117.09596 -168.43833 -52.527139 -235.42388 0 1286600 -235.42512 -235.42512 -6.3207951 -3.499492 -0.41239232 -15.050501 -235.42512 0 1286700 -235.4252 -235.4252 4.866966 2.9260722 0.90219701 10.772629 -235.4252 0 1286800 -235.42523 -235.42523 -5.7683455 -6.6015071 -7.5918715 -3.1116578 -235.42523 0 1286900 -235.42525 -235.42525 -1.9114035 -0.94103611 0.064173532 -4.8573478 -235.42525 0 1287000 -235.42526 -235.42526 2.7749876 2.1003843 1.4292895 4.7952889 -235.42526 0 1287100 -235.42527 -235.42527 -2.3895713 -2.8384122 -3.3559268 -0.97437495 -235.42527 0 1287200 -235.42528 -235.42528 -2.5628247 0.44189367 3.5754033 -11.705771 -235.42528 0 1287300 -235.42532 -235.42532 1.144019 1.0029361 0.88144214 1.5476787 -235.42532 0 1287400 -235.42532 -235.42532 0.017117323 -0.004528317 0.074149324 -0.018269039 -235.42532 0 1287500 -235.42532 -235.42532 0.041059285 0.046346857 0.023027378 0.053803619 -235.42532 0 1287540 -235.42532 -235.42532 0.0018686406 -0.0068193857 0.0044562462 0.0079690613 -235.42532 0 Loop time of 0.81323 on 1 procs for 1041 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.423801912 -235.42532469 -235.42532469 Force two-norm initial, final = 0.362554 2.51858e-05 Force max component initial, final = 0.329053 1.7057e-05 Final line search alpha, max atom move = 1 1.7057e-05 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37551 | 0.37551 | 0.37551 | 0.0 | 46.18 Neigh | 0.32861 | 0.32861 | 0.32861 | 0.0 | 40.41 Comm | 0.044562 | 0.044562 | 0.044562 | 0.0 | 5.48 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.03 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.11 Other | | 0.0634 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1236 Dangerous builds = 1096 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287540 -235.3857 -235.3857 109.77983 64.740088 -4.6885886 269.288 -235.3857 0 1287600 -235.38916 -235.38916 9.0430755 7.9350681 6.7493764 12.444782 -235.38916 0 1287700 -235.38926 -235.38926 -2.1445006 -1.1833001 0.044206757 -5.2944085 -235.38926 0 1287800 -235.38928 -235.38928 -0.15208455 0.15412791 -0.26937447 -0.34100707 -235.38928 0 1287900 -235.38928 -235.38928 -0.041473814 0.11643036 -0.20583982 -0.035011979 -235.38928 0 1288000 -235.38928 -235.38928 -0.027758722 -0.035569425 -0.01637251 -0.03133423 -235.38928 0 1288100 -235.38928 -235.38928 0.043123625 0.056433806 0.015434374 0.057502694 -235.38928 0 1288200 -235.38928 -235.38928 0.0033532971 0.0012074573 -0.0017070646 0.010559499 -235.38928 0 1288300 -235.38928 -235.38928 -0.014420386 -0.012779447 -0.0034830445 -0.026998668 -235.38928 0 1288400 -235.38928 -235.38928 -0.00084455356 0.0061035021 -0.0023867537 -0.0062504092 -235.38928 0 1288500 -235.38928 -235.38928 -1.8071549e-05 0.00012714389 -0.00015267319 -2.8685355e-05 -235.38928 0 1288600 -235.38928 -235.38928 -0.00027299711 -0.0002907234 -0.00023534562 -0.0002929223 -235.38928 0 1288700 -235.38928 -235.38928 5.4651876e-07 1.1628687e-06 1.7585444e-06 -1.2818568e-06 -235.38928 0 1288762 -235.38928 -235.38928 2.5487871e-07 5.7073865e-07 8.2804693e-07 -6.3414946e-07 -235.38928 0 Loop time of 0.859322 on 1 procs for 1222 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.385702947 -235.38928041 -235.38928041 Force two-norm initial, final = 0.608044 6.80253e-09 Force max component initial, final = 0.576665 1.77426e-09 Final line search alpha, max atom move = 1 1.77426e-09 Iterations, force evaluations = 1222 2443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56714 | 0.56714 | 0.56714 | 0.0 | 66.00 Neigh | 0.091795 | 0.091795 | 0.091795 | 0.0 | 10.68 Comm | 0.064962 | 0.064962 | 0.064962 | 0.0 | 7.56 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.12 Other | | 0.1341 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 226 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288762 -235.34313 -235.34313 169.158 91.380785 63.626827 352.46639 -235.34313 0 1288800 -235.34704 -235.34704 -11.152291 -8.8549473 -4.5040453 -20.09788 -235.34704 0 1288900 -235.34726 -235.34726 8.7389053 5.3086807 1.2438127 19.664223 -235.34726 0 1289000 -235.34738 -235.34738 -12.328432 -14.041833 -16.571926 -6.3715383 -235.34738 0 1289100 -235.34746 -235.34746 -3.8676001 -2.0683469 -0.0026857877 -9.5317677 -235.34746 0 1289200 -235.34751 -235.34751 4.7919834 2.9012743 0.71688427 10.757792 -235.34751 0 1289300 -235.34755 -235.34755 -7.6072328 -8.6719019 -10.225759 -3.9240376 -235.34755 0 1289400 -235.34758 -235.34758 -2.6108336 -1.4054222 -0.032705752 -6.3943728 -235.34758 0 1289500 -235.3476 -235.3476 3.5497096 2.2764355 0.82894118 7.5437522 -235.3476 0 1289600 -235.34762 -235.34762 -5.393918 -6.1211922 -7.1846264 -2.8759353 -235.34762 0 1289700 -235.34764 -235.34764 -2.1671334 -1.14995 0.0084599605 -5.3599102 -235.34764 0 1289800 -235.34765 -235.34765 3.0241897 2.1628528 1.2069659 5.7027504 -235.34765 0 1289900 -235.34767 -235.34767 -4.1480955 -4.6847934 -5.4731516 -2.2863414 -235.34767 0 1290000 -235.34768 -235.34768 -1.63067 -0.7638926 0.2287366 -4.3568541 -235.34768 0 1290100 -235.34769 -235.34769 2.7777661 2.0694995 1.2959352 4.9678637 -235.34769 0 1290200 -235.3477 -235.3477 -3.1423178 -3.616825 -4.2953387 -1.5147896 -235.3477 0 1290300 -235.3477 -235.3477 -1.1628454 -0.3579507 0.57437218 -3.7049576 -235.3477 0 1290400 -235.34771 -235.34771 2.4472874 1.8097558 1.1138978 4.4182087 -235.34771 0 1290500 -235.34772 -235.34772 -2.2825291 -2.6900524 -3.2587541 -0.89878077 -235.34772 0 1290600 -235.34783 -235.34783 -0.54370619 -0.89613168 -1.009518 0.27453111 -235.34783 0 1290700 -235.34785 -235.34785 0.0058221997 -0.089359434 0.14963491 -0.042808873 -235.34785 0 1290800 -235.34785 -235.34785 1.3805357 0.99182024 0.99021644 2.1595705 -235.34785 0 1290900 -235.34786 -235.34786 -0.068753298 -0.043470295 -0.09491429 -0.067875309 -235.34786 0 1291000 -235.34786 -235.34786 -0.017160929 -0.0050539808 -0.030897471 -0.015531334 -235.34786 0 1291100 -235.34786 -235.34786 -0.011326092 -0.00097034901 -0.017958212 -0.015049714 -235.34786 0 1291200 -235.34786 -235.34786 -0.0019503765 -0.00042035933 -0.0028523671 -0.0025784032 -235.34786 0 1291245 -235.34786 -235.34786 0.001636212 0.0017280761 0.0016444224 0.0015361377 -235.34786 0 Loop time of 2.62078 on 1 procs for 2483 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.343133553 -235.34785512 -235.34785512 Force two-norm initial, final = 0.806119 6.18137e-06 Force max component initial, final = 0.754942 3.70321e-06 Final line search alpha, max atom move = 1 3.70321e-06 Iterations, force evaluations = 2483 4966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0338 | 1.0338 | 1.0338 | 0.0 | 39.44 Neigh | 1.1382 | 1.1382 | 1.1382 | 0.0 | 43.43 Comm | 0.12178 | 0.12178 | 0.12178 | 0.0 | 4.65 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.02 Modify | 0.0024827 | 0.0024827 | 0.0024827 | 0.0 | 0.09 Other | | 0.3241 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 3065 Dangerous builds = 2735 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291245 -235.29872 -235.29872 205.04484 85.660195 126.34361 403.13072 -235.29872 0 1291300 -235.30369 -235.30369 2.0662351 2.5051777 3.0726418 0.62088563 -235.30369 0 1291400 -235.3038 -235.3038 -4.2431572 -4.8906248 -5.5290081 -2.3098388 -235.3038 0 1291500 -235.30381 -235.30381 -1.7254546 -0.70568427 0.11774829 -4.5884279 -235.30381 0 1291600 -235.30383 -235.30383 8.555189 12.337166 15.667489 -2.3390882 -235.30383 0 1291700 -235.304 -235.304 1.4295673 2.6726831 3.7441139 -2.1280951 -235.304 0 1291800 -235.30402 -235.30402 -0.43144832 -0.40242241 -0.041030354 -0.85089219 -235.30402 0 1291900 -235.30402 -235.30402 0.38066269 0.32154405 0.56091042 0.2595336 -235.30402 0 1292000 -235.30402 -235.30402 0.13730212 0.37230849 0.096356955 -0.056759079 -235.30402 0 1292100 -235.30402 -235.30402 -0.0053306668 -0.01396077 -0.0021419866 0.00011075653 -235.30402 0 1292200 -235.30402 -235.30402 0.0067663254 0.017528609 0.0072211142 -0.0044507468 -235.30402 0 1292300 -235.30402 -235.30402 0.004580661 -0.01136341 0.018307797 0.0067975964 -235.30402 0 1292379 -235.30402 -235.30402 -0.00093624825 -0.0014215253 -2.0571705e-05 -0.0013666478 -235.30402 0 Loop time of 1.0318 on 1 procs for 1134 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.2987181 -235.304021163 -235.304021163 Force two-norm initial, final = 0.936992 4.29227e-06 Force max component initial, final = 0.863757 3.04827e-06 Final line search alpha, max atom move = 1 3.04827e-06 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54535 | 0.54535 | 0.54535 | 0.0 | 52.85 Neigh | 0.29835 | 0.29835 | 0.29835 | 0.0 | 28.92 Comm | 0.047468 | 0.047468 | 0.047468 | 0.0 | 4.60 Output | 0.015847 | 0.015847 | 0.015847 | 0.0 | 1.54 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.10 Other | | 0.1237 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 715 Dangerous builds = 607 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292379 -235.25604 -235.25604 245.77405 111.31822 169.07253 456.93141 -235.25604 0 1292400 -235.26178 -235.26178 -35.402397 -46.486017 -31.79791 -27.923264 -235.26178 0 1292500 -235.26231 -235.26231 4.3999843 2.2695226 1.4256673 9.5047631 -235.26231 0 1292600 -235.26234 -235.26234 -7.036403 -8.4294117 -9.1119348 -3.5678624 -235.26234 0 1292700 -235.26237 -235.26237 -2.8779679 -1.1907677 -0.51039952 -6.9327365 -235.26237 0 1292800 -235.26243 -235.26243 2.805762 3.766803 4.2082232 0.44225986 -235.26243 0 1292900 -235.26245 -235.26245 -4.4792159 -3.9761758 -3.8213434 -5.6401284 -235.26245 0 1293000 -235.26246 -235.26246 -1.9178706 -3.5946728 -4.331231 2.1722921 -235.26246 0 1293100 -235.26264 -235.26264 2.6293771 -9.712182 -12.173664 29.773978 -235.26264 0 1293200 -235.26271 -235.26271 -0.3763577 -0.41036537 -0.41493571 -0.30377203 -235.26271 0 1293300 -235.26272 -235.26272 -0.14983452 -0.36187977 0.18312776 -0.27075154 -235.26272 0 1293400 -235.26272 -235.26272 -0.18685149 -0.032360914 -0.21460215 -0.31359141 -235.26272 0 1293500 -235.26272 -235.26272 -0.11875711 -0.053601241 -0.10472299 -0.19794709 -235.26272 0 1293600 -235.26272 -235.26272 -0.031344507 -0.0067470371 -0.056359726 -0.030926757 -235.26272 0 1293700 -235.26272 -235.26272 -0.022993349 -0.020104135 -0.040604092 -0.0082718203 -235.26272 0 1293800 -235.26272 -235.26272 -0.0098681026 -0.024909595 0.033756209 -0.038450922 -235.26272 0 1293900 -235.26272 -235.26272 -0.018561471 -0.027552014 -0.0063243677 -0.02180803 -235.26272 0 1294000 -235.26272 -235.26272 -0.012372254 -0.011301717 -0.0062587535 -0.019556293 -235.26272 0 1294100 -235.26272 -235.26272 -0.0035124083 -0.0032769988 -0.0013306946 -0.0059295315 -235.26272 0 1294200 -235.26272 -235.26272 -0.0013135701 0.0067290814 -0.0065680122 -0.0041017796 -235.26272 0 1294300 -235.26272 -235.26272 -0.00016575884 -0.0024076341 -0.00011913047 0.0020294881 -235.26272 0 1294400 -235.26272 -235.26272 0.00022968374 0.00030571251 0.00014082601 0.00024251269 -235.26272 0 1294500 -235.26272 -235.26272 -8.6133651e-07 6.7542994e-07 8.9310465e-06 -1.2190486e-05 -235.26272 0 1294566 -235.26272 -235.26272 -6.160053e-09 -6.496862e-08 1.8246422e-08 2.8242039e-08 -235.26272 0 Loop time of 1.48232 on 1 procs for 2187 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.256035195 -235.26271884 -235.26271884 Force two-norm initial, final = 1.08537 1.56978e-09 Force max component initial, final = 0.979426 5.44646e-10 Final line search alpha, max atom move = 0.5 2.72323e-10 Iterations, force evaluations = 2187 4373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85697 | 0.85697 | 0.85697 | 0.0 | 57.81 Neigh | 0.34504 | 0.34504 | 0.34504 | 0.0 | 23.28 Comm | 0.083936 | 0.083936 | 0.083936 | 0.0 | 5.66 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.03 Modify | 0.002197 | 0.002197 | 0.002197 | 0.0 | 0.15 Other | | 0.1938 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1234 Dangerous builds = 1078 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294566 -235.22272 -235.22272 261.58382 127.21271 187.51616 470.0226 -235.22272 0 1294600 -235.22769 -235.22769 8.439385 13.584857 14.38898 -2.6556821 -235.22769 0 1294700 -235.22794 -235.22794 -16.308494 -14.742437 -14.669048 -19.513995 -235.22794 0 1294800 -235.22808 -235.22808 -6.0717422 -11.953666 -12.875869 6.6143086 -235.22808 0 1294900 -235.22818 -235.22818 4.8616567 7.5636674 7.9893124 -0.96800961 -235.22818 0 1295000 -235.22859 -235.22859 -12.42615 -15.461674 -15.961534 -5.8552424 -235.22859 0 1295100 -235.22868 -235.22868 2.6871252 3.297338 3.4150801 1.3489575 -235.22868 0 1295200 -235.22871 -235.22871 1.5989705 1.3620104 1.6222414 1.8126599 -235.22871 0 1295300 -235.22871 -235.22871 -0.03169248 0.56643971 -0.42122172 -0.24029543 -235.22871 0 1295400 -235.22872 -235.22872 0.010033577 0.0050982055 0.031619524 -0.0066169999 -235.22872 0 1295500 -235.22872 -235.22872 -0.034561411 0.052127709 -0.067127322 -0.088684619 -235.22872 0 1295600 -235.22872 -235.22872 -0.016297705 -0.016494636 -0.016426682 -0.015971798 -235.22872 0 1295700 -235.22872 -235.22872 -0.012842958 -0.0063269939 -0.020971756 -0.011230123 -235.22872 0 1295800 -235.22872 -235.22872 -0.00040799502 0.0011495898 -0.0012095792 -0.0011639957 -235.22872 0 1295900 -235.22872 -235.22872 -0.0016778267 -0.0023335858 -0.0013423637 -0.0013575306 -235.22872 0 1296000 -235.22872 -235.22872 1.4130384e-05 7.5742363e-07 8.7461858e-06 3.2887543e-05 -235.22872 0 1296100 -235.22872 -235.22872 -2.0221416e-05 -2.1253559e-05 -2.2858094e-05 -1.6552595e-05 -235.22872 0 1296200 -235.22872 -235.22872 1.0271523e-07 1.2021817e-07 3.3957666e-07 -1.5164913e-07 -235.22872 0 1296283 -235.22872 -235.22872 -3.8194177e-08 -4.2003311e-08 -4.0072714e-08 -3.2506507e-08 -235.22872 0 Loop time of 0.973668 on 1 procs for 1717 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.222722697 -235.228716319 -235.228716319 Force two-norm initial, final = 1.13172 1.48342e-10 Force max component initial, final = 1.00798 9.01475e-11 Final line search alpha, max atom move = 1 9.01475e-11 Iterations, force evaluations = 1717 3433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55743 | 0.55743 | 0.55743 | 0.0 | 57.25 Neigh | 0.226 | 0.226 | 0.226 | 0.0 | 23.21 Comm | 0.061536 | 0.061536 | 0.061536 | 0.0 | 6.32 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.03 Modify | 0.001744 | 0.001744 | 0.001744 | 0.0 | 0.18 Other | | 0.1266 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 960 Dangerous builds = 846 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296283 -235.19671 -235.19671 286.82768 167.16966 203.93462 489.37876 -235.19671 0 1296300 -235.20176 -235.20176 12.730248 5.6135599 16.648277 15.928908 -235.20176 0 1296400 -235.2023 -235.2023 8.1799032 4.136624 4.1153484 16.287737 -235.2023 0 1296500 -235.20239 -235.20239 -11.332473 -13.981945 -14.111634 -5.903841 -235.20239 0 1296600 -235.20246 -235.20246 -4.8956604 -1.5902549 -1.5751945 -11.521532 -235.20246 0 1296700 -235.20251 -235.20251 5.4639221 2.8627772 2.8518435 10.677146 -235.20251 0 1296800 -235.20255 -235.20255 -7.8411511 -9.6723374 -9.7646556 -4.0864602 -235.20255 0 1296900 -235.20259 -235.20259 -3.6356808 -1.2083195 -1.1954331 -8.5032899 -235.20259 0 1297000 -235.20261 -235.20261 4.1700859 2.2438836 2.2366887 8.0296854 -235.20261 0 1297100 -235.20264 -235.20264 -6.0045455 -7.3849866 -7.456119 -3.1725309 -235.20264 0 1297200 -235.20266 -235.20266 -2.9123171 -0.905005 -0.89216949 -6.9397768 -235.20266 0 1297300 -235.20268 -235.20268 3.4380906 1.9313656 1.9269744 6.455932 -235.20268 0 1297400 -235.20269 -235.20269 -4.8478865 -5.9374296 -5.9948542 -2.6113756 -235.20269 0 1297500 -235.20271 -235.20271 -2.1023697 -0.44572542 -0.43221654 -5.429167 -235.20271 0 1297600 -235.20272 -235.20272 2.9385148 1.6092578 1.6048089 5.6014777 -235.20272 0 1297700 -235.20273 -235.20273 -4.0354966 -4.9648748 -5.0133678 -2.1282472 -235.20273 0 1297800 -235.20274 -235.20274 -1.595757 -0.16803321 -0.15432943 -4.4649083 -235.20274 0 1297900 -235.20275 -235.20275 2.8212967 1.6850717 1.6835645 5.0952539 -235.20275 0 1298000 -235.20276 -235.20276 -3.255403 -4.1140423 -4.1554451 -1.4967215 -235.20276 0 1298100 -235.20277 -235.20277 -1.224028 0.098874396 0.11384809 -3.8848064 -235.20277 0 1298200 -235.20278 -235.20278 2.5836902 1.5473782 1.546125 4.6575675 -235.20278 0 1298300 -235.20279 -235.20279 -2.6089606 -3.3779772 -3.4128849 -1.0360196 -235.20279 0 1298400 -235.2028 -235.2028 -0.92108607 0.38771101 0.40504353 -3.5560127 -235.2028 0 1298500 -235.2028 -235.2028 2.1726793 1.1593529 1.1555521 4.2031329 -235.2028 0 1298600 -235.20293 -235.20293 -0.99589704 -1.3018279 -1.3200392 -0.36582402 -235.20293 0 1298700 -235.20295 -235.20295 1.9049362 2.4874589 2.1190429 1.1083069 -235.20295 0 1298800 -235.20296 -235.20296 -0.47030226 -0.52783812 -0.25798617 -0.62508249 -235.20296 0 1298900 -235.20296 -235.20296 -0.056476534 -0.054060595 -0.064880332 -0.050488674 -235.20296 0 1299000 -235.20296 -235.20296 -0.030123851 0.034925299 -0.077646421 -0.047650431 -235.20296 0 1299100 -235.20296 -235.20296 -0.0030810654 -0.0017848145 0.0086632258 -0.016121607 -235.20296 0 1299200 -235.20296 -235.20296 -0.0067361261 0.008242764 -0.0085352727 -0.01991587 -235.20296 0 1299300 -235.20296 -235.20296 -0.0066240127 -0.019722307 -0.013087123 0.012937392 -235.20296 0 1299400 -235.20296 -235.20296 -0.0082055169 -0.017009263 -0.012521306 0.0049140186 -235.20296 0 1299500 -235.20296 -235.20296 0.013674202 0.013210087 0.014719415 0.013093104 -235.20296 0 1299600 -235.20296 -235.20296 0.00064936495 0.00065390269 0.0021159068 -0.00082171465 -235.20296 0 1299700 -235.20296 -235.20296 8.5220153e-05 0.00020498865 6.0283532e-05 -9.6117193e-06 -235.20296 0 1299800 -235.20296 -235.20296 -7.7186519e-05 -6.007701e-05 -4.6701895e-05 -0.00012478065 -235.20296 0 1299900 -235.20296 -235.20296 -5.3265489e-05 -3.486137e-05 -3.2073721e-05 -9.2861377e-05 -235.20296 0 1300000 -235.20296 -235.20296 1.5928961e-07 -2.4890286e-06 -2.3804981e-06 5.3473955e-06 -235.20296 0 1300100 -235.20296 -235.20296 2.0819274e-05 2.477606e-05 2.5495452e-05 1.2186308e-05 -235.20296 0 1300113 -235.20296 -235.20296 8.0875948e-08 -5.2473646e-06 -6.211875e-06 1.1701867e-05 -235.20296 0 Loop time of 2.52003 on 1 procs for 3830 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196711281 -235.202957487 -235.202957487 Force two-norm initial, final = 1.20394 3.19456e-08 Force max component initial, final = 1.04995 2.51009e-08 Final line search alpha, max atom move = 1 2.51009e-08 Iterations, force evaluations = 3830 7658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1882 | 1.1882 | 1.1882 | 0.0 | 47.15 Neigh | 0.89172 | 0.89172 | 0.89172 | 0.0 | 35.39 Comm | 0.17806 | 0.17806 | 0.17806 | 0.0 | 7.07 Output | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.03 Modify | 0.0036414 | 0.0036414 | 0.0036414 | 0.0 | 0.14 Other | | 0.2577 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 3904 Dangerous builds = 3509 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300113 -235.19756 -235.19756 86.730658 71.154491 50.905519 138.13196 -235.19756 0 1300200 -235.19803 -235.19803 -2.8523352 -5.7949287 -6.0737283 3.3116515 -235.19803 0 1300300 -235.19805 -235.19805 2.3859895 3.777116 3.9066884 -0.52583593 -235.19805 0 1300400 -235.19807 -235.19807 -3.7948186 -3.2273048 -3.2252598 -4.9318912 -235.19807 0 1300500 -235.19811 -235.19811 -10.041085 -16.382844 -17.020466 3.2800557 -235.19811 0 1300600 -235.19813 -235.19813 0.82919192 0.17024718 1.7401009 0.57722767 -235.19813 0 1300700 -235.19813 -235.19813 1.1588325 1.1448966 0.81784341 1.5137576 -235.19813 0 1300800 -235.19813 -235.19813 0.02749579 0.032733572 0.024768633 0.024985166 -235.19813 0 1300900 -235.19813 -235.19813 0.017814213 0.045134483 0.032087005 -0.02377885 -235.19813 0 1301000 -235.19813 -235.19813 0.00031540397 0.0010636992 0.00052502331 -0.0006425106 -235.19813 0 1301100 -235.19813 -235.19813 0.0033633049 0.0030894734 0.0014042146 0.0055962267 -235.19813 0 1301198 -235.19813 -235.19813 -3.4350456e-07 1.8706566e-06 -4.0757346e-06 1.1745643e-06 -235.19813 0 Loop time of 0.733315 on 1 procs for 1085 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.197559623 -235.198128216 -235.198128216 Force two-norm initial, final = 0.354104 8.65715e-08 Force max component initial, final = 0.296499 2.28203e-08 Final line search alpha, max atom move = 0.5 1.14101e-08 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44121 | 0.44121 | 0.44121 | 0.0 | 60.17 Neigh | 0.13896 | 0.13896 | 0.13896 | 0.0 | 18.95 Comm | 0.029776 | 0.029776 | 0.029776 | 0.0 | 4.06 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.14 Other | | 0.1222 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 684 Dangerous builds = 603 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301198 -235.18713 -235.18713 342.0661 241.35847 246.47079 538.36903 -235.18713 0 1301200 -235.18792 -235.18792 27.479333 32.61119 34.239215 15.587593 -235.18792 0 1301300 -235.19307 -235.19307 -16.379124 -14.828504 -14.770968 -19.537901 -235.19307 0 1301400 -235.19322 -235.19322 -6.0376137 -12.091596 -12.911589 6.890344 -235.19322 0 1301500 -235.19332 -235.19332 5.1092241 7.7645457 8.1412559 -0.57812933 -235.19332 0 1301600 -235.19368 -235.19368 -0.22910607 1.9327314 2.132897 -4.7529465 -235.19368 0 1301700 -235.19383 -235.19383 -6.4733808 -8.4943657 -8.8361882 -2.0895884 -235.19383 0 1301800 -235.19388 -235.19388 0.31180993 -0.27083246 0.31139493 0.89486732 -235.19388 0 1301900 -235.19388 -235.19388 -0.090239414 -0.13463546 -0.030988675 -0.1050941 -235.19388 0 1302000 -235.19388 -235.19388 -0.025080423 -0.025339974 -0.045662451 -0.0042388442 -235.19388 0 1302100 -235.19388 -235.19388 -0.01279821 0.0004673874 -0.014011852 -0.024850164 -235.19388 0 1302200 -235.19388 -235.19388 -0.039059521 -0.023777074 -0.085937057 -0.0074644309 -235.19388 0 1302300 -235.19388 -235.19388 -0.0023122487 0.0015553621 -0.0070424477 -0.0014496605 -235.19388 0 1302400 -235.19388 -235.19388 0.019214034 -5.9598326e-05 0.015963889 0.04173781 -235.19388 0 1302495 -235.19388 -235.19388 -0.00083470542 -9.5139928e-06 -0.00059154573 -0.0019030565 -235.19388 0 Loop time of 0.593663 on 1 procs for 1297 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 = -235.187129116 -235.193876843 -235.193876843 Force two-norm initial, final = 1.38377 4.30452e-06 Force max component initial, final = 1.15577 4.08501e-06 Final line search alpha, max atom move = 1 4.08501e-06 Iterations, force evaluations = 1297 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31609 | 0.31609 | 0.31609 | 0.0 | 53.24 Neigh | 0.16995 | 0.16995 | 0.16995 | 0.0 | 28.63 Comm | 0.036307 | 0.036307 | 0.036307 | 0.0 | 6.12 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.04 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.20 Other | | 0.06989 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 865 Dangerous builds = 762 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302495 -235.19375 -235.19375 274.06221 203.28572 228.15346 390.74745 -235.19375 0 1302500 -235.19507 -235.19507 -76.501821 87.661139 -135.82872 -181.33788 -235.19507 0 1302600 -235.19592 -235.19592 -3.8927871 -7.961926 -8.2951154 4.5786802 -235.19592 0 1302700 -235.19596 -235.19596 2.7215416 4.288005 4.4164363 -0.5398165 -235.19596 0 1302800 -235.19598 -235.19598 -4.8333715 -4.2535674 -4.2298264 -6.0167206 -235.19598 0 1302900 -235.19607 -235.19607 -15.087196 -21.082563 -21.568003 -2.6110233 -235.19607 0 1303000 -235.19615 -235.19615 3.7144536 3.5204373 5.1849184 2.4380052 -235.19615 0 1303100 -235.19615 -235.19615 -0.066031375 -0.08525621 -0.050787558 -0.062050359 -235.19615 0 1303200 -235.19615 -235.19615 -0.032913568 -0.056403861 -0.00022007888 -0.042116763 -235.19615 0 1303300 -235.19615 -235.19615 -0.10836002 -0.075891601 -0.11723126 -0.13195719 -235.19615 0 1303400 -235.19615 -235.19615 -0.024410768 -0.031151949 -0.032130893 -0.0099494628 -235.19615 0 1303500 -235.19615 -235.19615 -0.041927363 -0.043966223 -0.035220991 -0.046594875 -235.19615 0 1303600 -235.19615 -235.19615 -0.034620509 0.066814603 0.010802926 -0.18147906 -235.19615 0 1303700 -235.19615 -235.19615 -0.00041025881 -9.0987726e-07 0.00014786179 -0.0013777283 -235.19615 0 1303800 -235.19615 -235.19615 -0.004800954 -0.0067790308 -0.0054904103 -0.0021334209 -235.19615 0 1303900 -235.19615 -235.19615 -4.9293556e-06 -2.6284569e-05 -7.8177248e-06 1.9314227e-05 -235.19615 0 1303917 -235.19615 -235.19615 -3.0770449e-07 -1.4635452e-06 3.945806e-07 1.4585108e-07 -235.19615 0 Loop time of 1.20012 on 1 procs for 1422 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193753982 -235.196153522 -235.196153522 Force two-norm initial, final = 1.07036 8.28035e-08 Force max component initial, final = 0.839268 2.58304e-08 Final line search alpha, max atom move = 0.5 1.29152e-08 Iterations, force evaluations = 1422 2844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62034 | 0.62034 | 0.62034 | 0.0 | 51.69 Neigh | 0.36026 | 0.36026 | 0.36026 | 0.0 | 30.02 Comm | 0.071684 | 0.071684 | 0.071684 | 0.0 | 5.97 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.0013735 | 0.0013735 | 0.0013735 | 0.0 | 0.11 Other | | 0.1462 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 729 Dangerous builds = 638 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303917 -235.19717 -235.19717 264.46249 205.29336 221.48565 366.60844 -235.19717 0 1304000 -235.19881 -235.19881 8.4324042 4.7799094 4.6686915 15.848612 -235.19881 0 1304100 -235.19888 -235.19888 -9.351294 -11.588353 -11.686821 -4.7787077 -235.19888 0 1304200 -235.19892 -235.19892 -3.734396 -1.2294454 -1.1462366 -8.8275061 -235.19892 0 1304300 -235.19903 -235.19903 -4.523084 -5.6004067 -5.6465193 -2.322326 -235.19903 0 1304400 -235.19904 -235.19904 -1.2412358 0.09694663 0.14263597 -3.9632899 -235.19904 0 1304500 -235.19905 -235.19905 2.6654691 1.6385876 1.6069825 4.7508371 -235.19905 0 1304600 -235.19911 -235.19911 -1.5297275 -0.67952324 -0.65238677 -3.2572725 -235.19911 0 1304700 -235.19913 -235.19913 0.48063792 0.46520044 0.46559694 0.51111639 -235.19913 0 1304800 -235.19913 -235.19913 0.78364017 1.5556763 -0.056786346 0.85203058 -235.19913 0 1304900 -235.19913 -235.19913 -0.2238511 -0.12253076 -0.33064412 -0.21837842 -235.19913 0 1305000 -235.19913 -235.19913 -0.0033150652 -0.0049038411 0.0045501008 -0.0095914554 -235.19913 0 1305100 -235.19913 -235.19913 0.0087811511 0.008721932 0.0098396525 0.0077818689 -235.19913 0 1305118 -235.19913 -235.19913 -3.8495797e-05 -7.8522348e-05 -5.9330168e-05 2.2365124e-05 -235.19913 0 Loop time of 0.714704 on 1 procs for 1201 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.1971714 -235.199133829 -235.199133829 Force two-norm initial, final = 1.02487 1.16519e-06 Force max component initial, final = 0.787704 2.8913e-07 Final line search alpha, max atom move = 0.5 1.44565e-07 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32438 | 0.32438 | 0.32438 | 0.0 | 45.39 Neigh | 0.2675 | 0.2675 | 0.2675 | 0.0 | 37.43 Comm | 0.046933 | 0.046933 | 0.046933 | 0.0 | 6.57 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.03 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.16 Other | | 0.07449 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1158 Dangerous builds = 1014 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305118 -235.2008 -235.2008 237.72298 190.18914 199.6755 323.30432 -235.2008 0 1305200 -235.2019 -235.2019 -7.7805224 -2.3921903 -2.3266892 -18.622688 -235.2019 0 1305300 -235.20201 -235.20201 7.2460038 3.8566986 3.8166557 14.064657 -235.20201 0 1305400 -235.20206 -235.20206 -8.2160355 -10.21899 -10.246699 -4.1824178 -235.20206 0 1305500 -235.20217 -235.20217 -1.5085968 0.25437539 0.27461651 -5.0547823 -235.20217 0 1305600 -235.20225 -235.20225 -6.3850006 -8.9381419 -8.2381464 -1.9787135 -235.20225 0 1305700 -235.20225 -235.20225 -1.1896802 -1.2397001 -1.5654607 -0.76387966 -235.20225 0 1305800 -235.20225 -235.20225 -0.15359948 -0.22377156 -0.015515008 -0.22151187 -235.20225 0 1305900 -235.20225 -235.20225 0.030828514 0.0022516264 0.018233758 0.072000158 -235.20225 0 1306000 -235.20225 -235.20225 0.028701917 0.031618466 0.0084309782 0.046056308 -235.20225 0 1306100 -235.20225 -235.20225 0.074039584 0.070735707 0.073910549 0.077472495 -235.20225 0 1306200 -235.20225 -235.20225 0.0082873642 0.069341765 -0.069326812 0.02484714 -235.20225 0 1306208 -235.20225 -235.20225 0.0089187302 0.0056736779 0.0077883007 0.013294212 -235.20225 0 Loop time of 1.03571 on 1 procs for 1090 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200800338 -235.20225035 -235.20225035 Force two-norm initial, final = 0.916985 5.21422e-05 Force max component initial, final = 0.694895 2.85776e-05 Final line search alpha, max atom move = 1 2.85776e-05 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58518 | 0.58518 | 0.58518 | 0.0 | 56.50 Neigh | 0.28228 | 0.28228 | 0.28228 | 0.0 | 27.25 Comm | 0.070761 | 0.070761 | 0.070761 | 0.0 | 6.83 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.010911 | 0.010911 | 0.010911 | 0.0 | 1.05 Other | | 0.08638 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 750 Dangerous builds = 665 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306208 -235.20411 -235.20411 193.58565 159.08019 162.09545 259.58131 -235.20411 0 1306300 -235.2048 -235.2048 -11.596144 -10.519243 -10.512283 -13.756905 -235.2048 0 1306400 -235.20486 -235.20486 -3.3763379 -7.2401981 -7.2540193 4.3652036 -235.20486 0 1306500 -235.2049 -235.2049 2.673458 4.2884568 4.2943466 -0.56242933 -235.2049 0 1306600 -235.20498 -235.20498 -5.3225067 -5.2847927 -5.3135237 -5.3692035 -235.20498 0 1306700 -235.205 -235.205 1.0306938 1.874545 0.87017205 0.34736434 -235.205 0 1306800 -235.20501 -235.20501 0.13489683 0.19774408 0.054033094 0.15291331 -235.20501 0 1306900 -235.20501 -235.20501 0.053297859 0.10806083 0.024269714 0.027563031 -235.20501 0 1307000 -235.20501 -235.20501 0.049737854 -0.020895477 -0.0022623258 0.17237137 -235.20501 0 1307100 -235.20501 -235.20501 0.013270825 0.0020825563 0.013552163 0.024177756 -235.20501 0 1307200 -235.20501 -235.20501 0.036564386 0.055342787 0.042317719 0.012032651 -235.20501 0 1307300 -235.20501 -235.20501 -0.007696172 -0.021511906 0.0067375002 -0.0083141099 -235.20501 0 1307400 -235.20501 -235.20501 -0.0061749269 0.0015991615 -0.02845954 0.0083355974 -235.20501 0 1307500 -235.20501 -235.20501 -0.0044648012 -0.0030990148 -0.016582731 0.0062873423 -235.20501 0 1307600 -235.20501 -235.20501 -0.0015592935 -0.00040453622 -0.0046061352 0.00033279095 -235.20501 0 1307700 -235.20501 -235.20501 5.6882088e-06 -0.00024258818 0.00035640678 -9.6753973e-05 -235.20501 0 1307732 -235.20501 -235.20501 -2.454208e-08 2.0860789e-07 -3.9104974e-08 -2.4312916e-07 -235.20501 0 Loop time of 1.06803 on 1 procs for 1524 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.204105228 -235.205012008 -235.205012008 Force two-norm initial, final = 0.744432 3.72584e-09 Force max component initial, final = 0.558099 6.60655e-10 Final line search alpha, max atom move = 0.5 3.30328e-10 Iterations, force evaluations = 1524 3047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63916 | 0.63916 | 0.63916 | 0.0 | 59.84 Neigh | 0.21819 | 0.21819 | 0.21819 | 0.0 | 20.43 Comm | 0.058171 | 0.058171 | 0.058171 | 0.0 | 5.45 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.03 Modify | 0.0015867 | 0.0015867 | 0.0015867 | 0.0 | 0.15 Other | | 0.1506 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 771 Dangerous builds = 705 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307732 -235.20646 -235.20646 125.31437 104.1997 104.93979 166.80363 -235.20646 0 1307800 -235.20678 -235.20678 -1.5347781 -0.27228886 -0.27533523 -4.0567101 -235.20678 0 1307900 -235.20682 -235.20682 -0.41880754 -0.66928163 -1.0871814 0.50004044 -235.20682 0 1308000 -235.20682 -235.20682 0.71398436 1.0960543 0.47769545 0.5682033 -235.20682 0 1308100 -235.20682 -235.20682 -0.0032831082 -0.035349946 0.005000891 0.02049973 -235.20682 0 1308200 -235.20682 -235.20682 -0.022851336 -0.0057434147 -0.038910807 -0.023899788 -235.20682 0 1308300 -235.20682 -235.20682 -0.015644141 -0.036173559 -0.0071971029 -0.0035617603 -235.20682 0 1308400 -235.20682 -235.20682 -0.024366104 -0.074028236 0.010308376 -0.0093784512 -235.20682 0 1308500 -235.20682 -235.20682 -0.00091206913 -0.0072177372 0.0033761467 0.0011053831 -235.20682 0 1308600 -235.20682 -235.20682 -0.0015802101 0.00039700665 0.00029348723 -0.0054311242 -235.20682 0 1308700 -235.20682 -235.20682 -0.012345439 -0.013916997 -0.012747048 -0.010372272 -235.20682 0 1308800 -235.20682 -235.20682 -0.0019712981 -0.0026569687 -0.002759822 -0.00049710371 -235.20682 0 1308900 -235.20682 -235.20682 0.00011580537 0.00022486949 0.00010660014 1.5946491e-05 -235.20682 0 1309000 -235.20682 -235.20682 5.6376457e-05 5.2382721e-05 0.00030398678 -0.00018724013 -235.20682 0 1309022 -235.20682 -235.20682 0.00026998815 0.00035999207 0.00027093775 0.00017903463 -235.20682 0 Loop time of 0.478159 on 1 procs for 1290 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 = -235.206459067 -235.206823975 -235.206823975 Force two-norm initial, final = 0.481203 1.13835e-06 Force max component initial, final = 0.358715 7.74261e-07 Final line search alpha, max atom move = 1 7.74261e-07 Iterations, force evaluations = 1290 2579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33293 | 0.33293 | 0.33293 | 0.0 | 69.63 Neigh | 0.045199 | 0.045199 | 0.045199 | 0.0 | 9.45 Comm | 0.024923 | 0.024923 | 0.024923 | 0.0 | 5.21 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.05 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.25 Other | | 0.07366 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 216 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309022 -235.20748 -235.20748 44.694186 36.908696 38.426374 58.747489 -235.20748 0 1309100 -235.20752 -235.20752 -5.4269843 -6.3339924 -6.3374984 -3.609462 -235.20752 0 1309200 -235.20752 -235.20752 0.30534387 0.42156262 0.23796457 0.25650442 -235.20752 0 1309300 -235.20752 -235.20752 -0.14791289 -0.15489587 -0.1693222 -0.1195206 -235.20752 0 1309400 -235.20752 -235.20752 0.00016417733 0.00076126011 0.00059847546 -0.00086720358 -235.20752 0 1309500 -235.20752 -235.20752 -0.00048914556 -0.0010467115 -0.00047792388 5.7198689e-05 -235.20752 0 1309578 -235.20752 -235.20752 -0.00029748974 -0.00029436542 -0.0003566791 -0.00024142469 -235.20752 0 Loop time of 0.219477 on 1 procs for 556 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 = -235.207478263 -235.207520569 -235.207520569 Force two-norm initial, final = 0.171155 1.1235e-06 Force max component initial, final = 0.126357 7.67191e-07 Final line search alpha, max atom move = 1 7.67191e-07 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14405 | 0.14405 | 0.14405 | 0.0 | 65.64 Neigh | 0.030602 | 0.030602 | 0.030602 | 0.0 | 13.94 Comm | 0.01194 | 0.01194 | 0.01194 | 0.0 | 5.44 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.04 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.28 Other | | 0.0322 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 124 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309578 -235.20687 -235.20687 -39.260561 -32.432839 -33.996254 -51.35259 -235.20687 0 1309600 -235.2069 -235.2069 0.66487489 1.5084742 0.086017501 0.400133 -235.2069 0 1309700 -235.2069 -235.2069 0.10825059 0.46738921 -0.24678573 0.10414829 -235.2069 0 1309800 -235.2069 -235.2069 -0.036576507 -0.034291344 -0.0010487644 -0.074389412 -235.2069 0 1309900 -235.2069 -235.2069 -0.065946509 -0.13592703 -0.028816044 -0.033096455 -235.2069 0 1310000 -235.2069 -235.2069 0.019115326 -0.011204384 0.019992301 0.048558061 -235.2069 0 1310100 -235.2069 -235.2069 0.020226981 0.017687105 0.028810643 0.014183196 -235.2069 0 1310200 -235.2069 -235.2069 0.011984583 0.019333976 0.014148525 0.0024712498 -235.2069 0 1310300 -235.2069 -235.2069 -0.0042000689 -0.0046011455 -0.0038040242 -0.0041950369 -235.2069 0 1310400 -235.2069 -235.2069 -3.5933284e-06 2.8472527e-05 4.5681607e-05 -8.4934118e-05 -235.2069 0 1310468 -235.2069 -235.2069 -1.7980749e-08 -1.5697722e-08 -2.1620719e-08 -1.6623805e-08 -235.2069 0 Loop time of 0.436421 on 1 procs for 890 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206872077 -235.206904151 -235.206904151 Force two-norm initial, final = 0.150198 1.35565e-10 Force max component initial, final = 0.110458 4.65043e-11 Final line search alpha, max atom move = 1 4.65043e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33645 | 0.33645 | 0.33645 | 0.0 | 77.09 Neigh | 0.0068192 | 0.0068192 | 0.0068192 | 0.0 | 1.56 Comm | 0.015276 | 0.015276 | 0.015276 | 0.0 | 3.50 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.04 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.20 Other | | 0.07684 | | | 17.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310468 -235.20483 -235.20483 -123.69358 -104.07054 -104.55974 -162.45047 -235.20483 0 1310500 -235.20512 -235.20512 1.4982701 0.40793282 0.40204665 3.6848307 -235.20512 0 1310600 -235.20516 -235.20516 -0.22039302 0.51252666 -1.2792908 0.10558506 -235.20516 0 1310700 -235.20516 -235.20516 -0.19688046 -0.092484522 -0.14088997 -0.35726688 -235.20516 0 1310800 -235.20516 -235.20516 -0.0092657417 -0.028532255 -0.026743931 0.027478961 -235.20516 0 1310900 -235.20516 -235.20516 0.00072010576 -0.0032766304 0.0033520909 0.0020848568 -235.20516 0 1311000 -235.20516 -235.20516 0.0016467533 0.0026634455 0.001920874 0.00035594042 -235.20516 0 1311100 -235.20516 -235.20516 -3.7515017e-07 -5.0714185e-06 -2.0859736e-05 2.4805704e-05 -235.20516 0 1311200 -235.20516 -235.20516 -7.6103939e-10 -7.6324114e-09 2.6635603e-09 2.6857329e-09 -235.20516 0 1311237 -235.20516 -235.20516 8.8062289e-09 2.39676e-08 -3.0574501e-08 3.3025587e-08 -235.20516 0 Loop time of 0.385124 on 1 procs for 769 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204826643 -235.205161405 -235.205161405 Force two-norm initial, final = 0.473649 1.20306e-10 Force max component initial, final = 0.34941 7.1028e-11 Final line search alpha, max atom move = 1 7.1028e-11 Iterations, force evaluations = 769 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24216 | 0.24216 | 0.24216 | 0.0 | 62.88 Neigh | 0.032149 | 0.032149 | 0.032149 | 0.0 | 8.35 Comm | 0.015167 | 0.015167 | 0.015167 | 0.0 | 3.94 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.04 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.18 Other | | 0.09483 | | | 24.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 152 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311237 -235.20159 -235.20159 -195.02077 -162.85309 -166.07342 -256.1358 -235.20159 0 1311300 -235.20238 -235.20238 1.5021194 -1.6650107 -1.6380569 7.8094257 -235.20238 0 1311400 -235.20243 -235.20243 -0.38400937 0.16464812 1.6170117 -2.9336879 -235.20243 0 1311500 -235.20244 -235.20244 0.00037997084 0.090070134 0.069942319 -0.15887254 -235.20244 0 1311600 -235.20245 -235.20245 -3.4448307 -3.9011617 -4.2907375 -2.142593 -235.20245 0 1311700 -235.20245 -235.20245 -0.035622125 -0.078438671 -0.02408351 -0.0043441946 -235.20245 0 1311800 -235.20245 -235.20245 -0.011664873 -0.018413511 -0.010481941 -0.0060991681 -235.20245 0 1311900 -235.20245 -235.20245 -0.0054702365 -0.0055268021 -0.0025342635 -0.0083496438 -235.20245 0 1312000 -235.20245 -235.20245 0.029275209 -0.007695742 0.032372117 0.063149253 -235.20245 0 1312100 -235.20245 -235.20245 -0.0040365319 -0.0035118208 -0.0058146432 -0.0027831316 -235.20245 0 1312200 -235.20245 -235.20245 -0.0038508914 -0.002610968 -0.0047624121 -0.0041792941 -235.20245 0 1312300 -235.20245 -235.20245 0.0001388246 0.00058913188 -0.00021020608 3.7548012e-05 -235.20245 0 1312400 -235.20245 -235.20245 -7.1411459e-05 -8.5009345e-05 -2.538001e-05 -0.00010384502 -235.20245 0 1312500 -235.20245 -235.20245 -5.3050864e-06 -2.6747756e-05 -2.7391198e-06 1.3571617e-05 -235.20245 0 1312600 -235.20245 -235.20245 1.4250729e-05 1.6915586e-05 9.817951e-06 1.6018651e-05 -235.20245 0 1312668 -235.20245 -235.20245 1.9454576e-08 -2.1175742e-07 5.611364e-07 -2.9101526e-07 -235.20245 0 Loop time of 0.912877 on 1 procs for 1431 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201589168 -235.20244614 -235.20244614 Force two-norm initial, final = 0.746648 1.51352e-09 Force max component initial, final = 0.550833 1.20655e-09 Final line search alpha, max atom move = 1 1.20655e-09 Iterations, force evaluations = 1431 2860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61837 | 0.61837 | 0.61837 | 0.0 | 67.74 Neigh | 0.12029 | 0.12029 | 0.12029 | 0.0 | 13.18 Comm | 0.035723 | 0.035723 | 0.035723 | 0.0 | 3.91 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.03 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.14 Other | | 0.1369 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 230 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312668 -235.19798 -235.19798 -238.07828 -193.83982 -204.9082 -315.48682 -235.19798 0 1312700 -235.19853 -235.19853 10.59417 23.33341 23.73914 -15.290041 -235.19853 0 1312800 -235.19902 -235.19902 -12.175111 -10.997679 -10.976828 -14.550827 -235.19902 0 1312900 -235.19913 -235.19913 -2.0211304 -6.5866122 -6.7433782 7.2665991 -235.19913 0 1313000 -235.19918 -235.19918 2.3129064 4.7564098 4.8461019 -2.6637925 -235.19918 0 1313100 -235.1992 -235.1992 -5.1272585 -4.5770466 -4.5665265 -6.2382024 -235.1992 0 1313200 -235.19922 -235.19922 -1.8372896 -3.9196793 -3.9942605 2.4020711 -235.19922 0 1313300 -235.19923 -235.19923 2.5224752 3.505642 3.5447783 0.51700532 -235.19923 0 1313400 -235.1993 -235.1993 3.1288567 2.6544008 2.6428124 4.0893569 -235.1993 0 1313500 -235.19933 -235.19933 -1.0029188 -0.88340638 -0.90111761 -1.2242323 -235.19933 0 1313600 -235.19933 -235.19933 0.41236532 0.41890767 0.77513084 0.043057442 -235.19933 0 1313700 -235.19934 -235.19934 -0.015434967 -0.048160692 -0.011924843 0.013780635 -235.19934 0 1313765 -235.19934 -235.19934 0.0068545307 -0.0011609397 0.0043419532 0.017382579 -235.19934 0 Loop time of 1.11793 on 1 procs for 1097 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197979695 -235.199337388 -235.199337388 Force two-norm initial, final = 0.913038 4.85549e-05 Force max component initial, final = 0.678308 3.73683e-05 Final line search alpha, max atom move = 1 3.73683e-05 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40087 | 0.40087 | 0.40087 | 0.0 | 35.86 Neigh | 0.55169 | 0.55169 | 0.55169 | 0.0 | 49.35 Comm | 0.098055 | 0.098055 | 0.098055 | 0.0 | 8.77 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.09 Other | | 0.0661 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 1452 Dangerous builds = 1369 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313765 -235.19453 -235.19453 -261.17415 -206.18868 -226.0168 -351.31697 -235.19453 0 1313800 -235.1952 -235.1952 31.849942 21.78662 21.326954 52.436251 -235.1952 0 1313900 -235.19584 -235.19584 -21.421536 -27.482332 -28.004272 -8.7780057 -235.19584 0 1314000 -235.19604 -235.19604 -7.3755684 -3.4674485 -3.2044279 -15.454829 -235.19604 0 1314100 -235.19611 -235.19611 7.8163668 6.2958011 6.220774 10.932525 -235.19611 0 1314200 -235.19615 -235.19615 -6.7508064 -8.3455975 -8.4891798 -3.417642 -235.19615 0 1314300 -235.19617 -235.19617 -3.1036557 -1.0790859 -0.93955615 -7.2923251 -235.19617 0 1314400 -235.19619 -235.19619 3.5421982 2.1447118 2.0571959 6.4246868 -235.19619 0 1314500 -235.19627 -235.19627 4.5526847 9.0808948 9.4401225 -4.8629632 -235.19627 0 1314600 -235.19633 -235.19633 -2.7381884 -5.0912566 -1.0087234 -2.1145851 -235.19633 0 1314700 -235.19633 -235.19633 0.16214111 0.27444318 0.037269426 0.17471073 -235.19633 0 1314800 -235.19633 -235.19633 -0.11945193 -0.27335538 0.035983929 -0.12098433 -235.19633 0 1314900 -235.19633 -235.19633 -0.076194253 -0.055447758 -0.095275001 -0.077859999 -235.19633 0 1315000 -235.19633 -235.19633 -0.022167439 -0.023590875 -0.024670225 -0.018241215 -235.19633 0 1315044 -235.19633 -235.19633 -0.011045663 -0.0038519097 -0.006928481 -0.022356598 -235.19633 0 Loop time of 1.03679 on 1 procs for 1279 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194526189 -235.196332522 -235.196332522 Force two-norm initial, final = 1.00487 5.68071e-05 Force max component initial, final = 0.755119 4.80478e-05 Final line search alpha, max atom move = 1 4.80478e-05 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46617 | 0.46617 | 0.46617 | 0.0 | 44.96 Neigh | 0.43387 | 0.43387 | 0.43387 | 0.0 | 41.85 Comm | 0.05403 | 0.05403 | 0.05403 | 0.0 | 5.21 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.12 Other | | 0.08123 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1462 Dangerous builds = 1398 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315044 -235.19187 -235.19187 -262.84209 -197.01136 -229.31905 -362.19586 -235.19187 0 1315100 -235.19283 -235.19283 13.393395 24.337377 26.008531 -10.165722 -235.19283 0 1315200 -235.19344 -235.19344 -12.889801 -11.024488 -10.85308 -16.791836 -235.19344 0 1315300 -235.19363 -235.19363 -2.9669212 -8.7494779 -9.5421474 9.3908615 -235.19363 0 1315400 -235.19372 -235.19372 9.5275077 9.730012 9.8426395 9.0098717 -235.19372 0 1315500 -235.19376 -235.19376 -6.7426387 -5.9569849 -5.8992715 -8.3716598 -235.19376 0 1315600 -235.19379 -235.19379 -2.3060125 -4.8960609 -5.2555549 3.2335781 -235.19379 0 1315700 -235.19381 -235.19381 2.4694611 3.8715602 4.0814587 -0.54463566 -235.19381 0 1315800 -235.19393 -235.19393 0.89248808 4.2486685 1.4983988 -3.069603 -235.19393 0 1315900 -235.19398 -235.19398 1.5714809 -1.7777758 4.0233694 2.4688492 -235.19398 0 1316000 -235.19398 -235.19398 -0.079558039 -0.042621854 -0.084932585 -0.11111968 -235.19398 0 1316100 -235.19398 -235.19398 -0.12938431 -0.3120837 -0.60231829 0.52624905 -235.19398 0 1316200 -235.19398 -235.19398 -0.00081144565 -0.0017536273 -0.00091073984 0.00023003017 -235.19398 0 1316300 -235.19398 -235.19398 -0.00017677424 -0.00013454494 -0.000286595 -0.00010918279 -235.19398 0 1316400 -235.19398 -235.19398 -1.0970097e-05 -1.8780048e-05 -8.2220801e-06 -5.9081644e-06 -235.19398 0 1316453 -235.19398 -235.19398 -1.0345579e-08 -5.4121016e-09 -1.0746791e-08 -1.4877844e-08 -235.19398 0 Loop time of 1.16008 on 1 procs for 1409 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.191871616 -235.193983219 -235.193983219 Force two-norm initial, final = 1.0175 1.80768e-10 Force max component initial, final = 0.77824 4.96948e-11 Final line search alpha, max atom move = 0.5 2.48474e-11 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59024 | 0.59024 | 0.59024 | 0.0 | 50.88 Neigh | 0.42034 | 0.42034 | 0.42034 | 0.0 | 36.23 Comm | 0.06649 | 0.06649 | 0.06649 | 0.0 | 5.73 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.11 Other | | 0.08149 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1494 Dangerous builds = 1439 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316453 -235.19252 -235.19252 -285.88968 -200.16298 -229.74419 -427.76186 -235.19252 0 1316500 -235.19686 -235.19686 -9.9943472 5.9525129 6.6691789 -42.604733 -235.19686 0 1316600 -235.19705 -235.19705 -3.3279571 -1.232157 -1.0919745 -7.6597398 -235.19705 0 1316700 -235.19707 -235.19707 3.6783838 2.2101179 2.1274372 6.6975962 -235.19707 0 1316800 -235.19709 -235.19709 -4.9822837 -6.0610956 -6.2045125 -2.6812431 -235.19709 0 1316900 -235.1973 -235.1973 -9.2754202 -6.6746662 -5.9146756 -15.236919 -235.1973 0 1317000 -235.19734 -235.19734 -25.846119 -22.061168 -27.583789 -27.8934 -235.19734 0 1317100 -235.19735 -235.19735 0.34703213 0.31608359 0.29239381 0.43261898 -235.19735 0 1317200 -235.19735 -235.19735 -0.14890551 -0.065467413 -0.28609834 -0.095150791 -235.19735 0 1317300 -235.19735 -235.19735 -0.020021499 -0.0052238692 -0.075996975 0.021156346 -235.19735 0 1317400 -235.19735 -235.19735 -0.013299141 0.0019319701 -0.021891334 -0.019938058 -235.19735 0 1317500 -235.19735 -235.19735 -0.017466432 0.0027968391 -0.047516038 -0.0076800968 -235.19735 0 1317600 -235.19735 -235.19735 0.00057689948 0.0006167891 0.00053661175 0.00057729758 -235.19735 0 1317653 -235.19735 -235.19735 -3.6013942e-05 5.4576099e-05 -0.00020467789 4.2059968e-05 -235.19735 0 Loop time of 0.965234 on 1 procs for 1200 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192516341 -235.19735191 -235.19735191 Force two-norm initial, final = 1.13455 4.64465e-07 Force max component initial, final = 0.918792 4.39382e-07 Final line search alpha, max atom move = 1 4.39382e-07 Iterations, force evaluations = 1200 2399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51554 | 0.51554 | 0.51554 | 0.0 | 53.41 Neigh | 0.23564 | 0.23564 | 0.23564 | 0.0 | 24.41 Comm | 0.051776 | 0.051776 | 0.051776 | 0.0 | 5.36 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.12 Other | | 0.1609 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 822 Dangerous builds = 734 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317653 -235.21061 -235.21061 -285.28069 -171.93298 -213.69233 -470.21677 -235.21061 0 1317700 -235.21662 -235.21662 -21.438588 -27.283728 -28.505094 -8.5269427 -235.21662 0 1317800 -235.21694 -235.21694 -7.2835484 -2.8841958 -2.1889633 -16.777486 -235.21694 0 1317900 -235.21703 -235.21703 7.7598115 4.8827084 4.4925931 13.904133 -235.21703 0 1318000 -235.2171 -235.2171 -9.7617742 -11.876834 -12.361713 -5.0467764 -235.2171 0 1318100 -235.21718 -235.21718 -4.5348656 -1.7961258 -1.3694981 -10.438973 -235.21718 0 1318200 -235.21722 -235.21722 5.1413142 3.1454752 2.8700228 9.4084446 -235.21722 0 1318300 -235.21725 -235.21725 -6.9667352 -8.4759477 -8.8212185 -3.6030393 -235.21725 0 1318400 -235.21742 -235.21742 -1.2920931 0.42617363 0.7095918 -5.0120447 -235.21742 0 1318500 -235.21743 -235.21743 2.8305613 1.7632627 1.6121581 5.1162632 -235.21743 0 1318600 -235.21744 -235.21744 -3.3345391 -4.1352361 -4.3148666 -1.5535145 -235.21744 0 1318700 -235.21745 -235.21745 -1.3069717 -0.068605208 0.13106429 -3.9833742 -235.21745 0 1318800 -235.21763 -235.21763 2.0412878 2.2222764 2.7206065 1.1809805 -235.21763 0 1318900 -235.21766 -235.21766 1.1473557 0.2440508 1.4108105 1.7872058 -235.21766 0 1319000 -235.21766 -235.21766 -0.1191749 -0.50617883 0.34115599 -0.19250187 -235.21766 0 1319100 -235.21766 -235.21766 -0.1165645 -0.090270656 -0.11019927 -0.14922358 -235.21766 0 1319200 -235.21766 -235.21766 0.016317165 0.014754462 0.019825839 0.014371194 -235.21766 0 1319300 -235.21766 -235.21766 -0.0024153214 -0.0061940131 0.0017717346 -0.0028236856 -235.21766 0 1319400 -235.21766 -235.21766 -0.00014931905 0.00073845372 -0.0034942061 0.0023077952 -235.21766 0 1319500 -235.21766 -235.21766 2.3052512e-05 2.4131838e-05 2.3785573e-05 2.1240124e-05 -235.21766 0 1319600 -235.21766 -235.21766 -1.6883432e-08 -2.4713836e-08 -2.1826308e-08 -4.1101509e-09 -235.21766 0 Loop time of 1.57816 on 1 procs for 1947 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.21061404 -235.217657369 -235.217657369 Force two-norm initial, final = 1.17839 7.75401e-11 Force max component initial, final = 1.0095 5.30231e-11 Final line search alpha, max atom move = 1 5.30231e-11 Iterations, force evaluations = 1947 3894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71152 | 0.71152 | 0.71152 | 0.0 | 45.09 Neigh | 0.56261 | 0.56261 | 0.56261 | 0.0 | 35.65 Comm | 0.12342 | 0.12342 | 0.12342 | 0.0 | 7.82 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.02 Modify | 0.0021667 | 0.0021667 | 0.0021667 | 0.0 | 0.14 Other | | 0.1781 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 2009 Dangerous builds = 1832 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319600 -235.24594 -235.24594 -257.06529 -126.81902 -189.42478 -454.95208 -235.24594 0 1319700 -235.25189 -235.25189 23.483038 15.056875 11.980456 43.411783 -235.25189 0 1319800 -235.25241 -235.25241 -24.242878 -28.906668 -31.347909 -12.474057 -235.25241 0 1319900 -235.25268 -235.25268 -9.5322997 -4.3277548 -2.1730821 -22.096062 -235.25268 0 1320000 -235.25285 -235.25285 9.5640771 5.9315473 4.5075922 18.253092 -235.25285 0 1320100 -235.25296 -235.25296 -12.515241 -14.938307 -16.22573 -6.3816863 -235.25296 0 1320200 -235.25304 -235.25304 -5.3651593 -2.3988162 -1.1475593 -12.549102 -235.25304 0 1320300 -235.2531 -235.2531 5.9903292 3.4922578 2.4867624 11.991967 -235.2531 0 1320400 -235.25316 -235.25316 -8.5657126 -10.228217 -11.116269 -4.352652 -235.25316 0 1320500 -235.2532 -235.2532 -3.7711986 -1.6709444 -0.78221738 -8.8604339 -235.2532 0 1320600 -235.25324 -235.25324 4.3997084 2.512483 1.7443618 8.9422804 -235.25324 0 1320700 -235.25327 -235.25327 -6.5589457 -7.7861392 -8.4481054 -3.4425925 -235.25327 0 1320800 -235.25329 -235.25329 -3.0665101 -1.3472834 -0.61878803 -7.2334589 -235.25329 0 1320900 -235.25332 -235.25332 3.7643521 2.3629849 1.7985436 7.1315278 -235.25332 0 1321000 -235.25334 -235.25334 -5.3720071 -6.3506409 -6.8818342 -2.8835464 -235.25334 0 1321100 -235.25365 -235.25365 2.4082116 -4.301832 -7.9074911 19.433958 -235.25365 0 1321200 -235.25367 -235.25367 -1.6902037 -2.5862681 0.55396671 -3.0383098 -235.25367 0 1321300 -235.25367 -235.25367 -0.60515642 -0.077624562 -1.566981 -0.17086374 -235.25367 0 1321400 -235.25367 -235.25367 0.11716073 0.0756588 -0.012280391 0.28810377 -235.25367 0 1321500 -235.25367 -235.25367 0.057645789 0.0010513108 0.041843023 0.13004303 -235.25367 0 1321600 -235.25367 -235.25367 0.047280597 0.10172711 0.055972456 -0.01585777 -235.25367 0 1321700 -235.25367 -235.25367 0.024243021 0.036761562 -0.0068745205 0.04284202 -235.25367 0 1321800 -235.25367 -235.25367 0.012226805 0.032588109 -0.0011501923 0.0052424984 -235.25367 0 1321900 -235.25367 -235.25367 0.013037016 0.0034698266 0.027069411 0.0085718111 -235.25367 0 1322000 -235.25367 -235.25367 0.0077842773 0.013721354 0.003330518 0.0063009599 -235.25367 0 1322100 -235.25367 -235.25367 -0.0035912224 0.0084888958 -0.0071927307 -0.012069832 -235.25367 0 1322200 -235.25367 -235.25367 -0.0062040314 -0.0056362029 -0.0063237678 -0.0066521237 -235.25367 0 1322213 -235.25367 -235.25367 0.00053805963 -0.00034343671 0.00079330526 0.0011643103 -235.25367 0 Loop time of 2.52294 on 1 procs for 2613 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.245939487 -235.253673778 -235.253673778 Force two-norm initial, final = 1.10335 7.29086e-06 Force max component initial, final = 0.976216 2.49893e-06 Final line search alpha, max atom move = 1 2.49893e-06 Iterations, force evaluations = 2613 5225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1908 | 1.1908 | 1.1908 | 0.0 | 47.20 Neigh | 0.90872 | 0.90872 | 0.90872 | 0.0 | 36.02 Comm | 0.13231 | 0.13231 | 0.13231 | 0.0 | 5.24 Output | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.02 Modify | 0.0027668 | 0.0027668 | 0.0027668 | 0.0 | 0.11 Other | | 0.2878 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 2519 Dangerous builds = 2249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322213 -235.29575 -235.29575 -235.17812 -103.36301 -168.06546 -434.10591 -235.29575 0 1322300 -235.30074 -235.30074 -41.028364 -47.994662 -54.335709 -20.754719 -235.30074 0 1322400 -235.30136 -235.30136 -11.883112 -6.0801268 -1.772581 -27.796628 -235.30136 0 1322500 -235.30163 -235.30163 10.921995 6.6415043 3.5017314 22.622748 -235.30163 0 1322600 -235.30182 -235.30182 -13.065332 -15.254611 -17.362946 -6.5784383 -235.30182 0 1322700 -235.30191 -235.30191 -4.9725623 -2.5219949 -0.60301588 -11.792676 -235.30191 0 1322800 -235.30197 -235.30197 5.7070565 3.3831016 1.6189504 12.119117 -235.30197 0 1322900 -235.30202 -235.30202 -8.6787227 -10.128787 -11.535502 -4.3718789 -235.30202 0 1323000 -235.30238 -235.30238 -2.5531271 0.87634279 3.605097 -12.140821 -235.30238 0 1323100 -235.30246 -235.30246 0.91223797 -1.5571999 0.54074737 3.7531665 -235.30246 0 1323200 -235.30246 -235.30246 0.91018124 2.1583899 -0.11303607 0.68518986 -235.30246 0 1323300 -235.30246 -235.30246 0.10325946 0.77473904 -0.43068724 -0.034273424 -235.30246 0 1323400 -235.30246 -235.30246 -0.059887417 -0.07229171 -0.035339152 -0.07203139 -235.30246 0 1323500 -235.30246 -235.30246 -0.018810791 0.0057113317 -0.030732226 -0.031411479 -235.30246 0 1323600 -235.30246 -235.30246 -0.011376467 -0.0052940534 -0.02309313 -0.0057422166 -235.30246 0 1323622 -235.30246 -235.30246 -0.0048172948 -0.0044288981 -0.0045715595 -0.0054514268 -235.30246 0 Loop time of 1.30618 on 1 procs for 1409 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.295752233 -235.302464114 -235.302464114 Force two-norm initial, final = 1.03524 1.87573e-05 Force max component initial, final = 0.930973 1.1694e-05 Final line search alpha, max atom move = 1 1.1694e-05 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58873 | 0.58873 | 0.58873 | 0.0 | 45.07 Neigh | 0.4108 | 0.4108 | 0.4108 | 0.0 | 31.45 Comm | 0.15802 | 0.15802 | 0.15802 | 0.0 | 12.10 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.016886 | 0.016886 | 0.016886 | 0.0 | 1.29 Other | | 0.1315 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1384 Dangerous builds = 1226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323622 -235.34801 -235.34801 -172.99957 -60.807821 -113.68831 -344.50257 -235.34801 0 1323700 -235.35041 -235.35041 -21.446741 -11.766958 -2.1752249 -50.398041 -235.35041 0 1323800 -235.35117 -235.35117 16.048263 10.351873 4.6095664 33.183349 -235.35117 0 1323900 -235.35144 -235.35144 -17.065812 -19.525421 -22.969326 -8.7026887 -235.35144 0 1324000 -235.35157 -235.35157 -5.5303355 -3.1533242 -0.58780749 -12.849875 -235.35157 0 1324100 -235.35164 -235.35164 6.0157381 3.8156807 1.5560862 12.675447 -235.35164 0 1324200 -235.3517 -235.3517 -8.6341402 -9.8896508 -11.612819 -4.3999513 -235.3517 0 1324300 -235.35173 -235.35173 -3.2253227 -1.7821494 -0.24707954 -7.6467393 -235.35173 0 1324400 -235.35197 -235.35197 -3.3988265 -2.0060968 -0.54254673 -7.6478359 -235.35197 0 1324500 -235.35202 -235.35202 -3.5170871 -3.6389633 -3.8835446 -3.0287533 -235.35202 0 1324600 -235.35203 -235.35203 -0.95166478 0.20243669 -0.32289951 -2.7345315 -235.35203 0 1324700 -235.35203 -235.35203 -0.21100231 -0.26745281 -0.23197072 -0.1335834 -235.35203 0 1324800 -235.35203 -235.35203 -0.016334458 -0.021597229 -0.015314697 -0.012091449 -235.35203 0 1324900 -235.35203 -235.35203 -0.057849185 -0.098531826 -0.0095562342 -0.065459496 -235.35203 0 1325000 -235.35203 -235.35203 -0.013092298 0.012113726 -0.025012394 -0.026378225 -235.35203 0 1325017 -235.35203 -235.35203 0.0050211793 0.012491389 -0.0026901778 0.0052623267 -235.35203 0 Loop time of 1.44793 on 1 procs for 1395 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.348010524 -235.352034543 -235.352034543 Force two-norm initial, final = 0.798904 3.25093e-05 Force max component initial, final = 0.738461 2.67562e-05 Final line search alpha, max atom move = 1 2.67562e-05 Iterations, force evaluations = 1395 2790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73676 | 0.73676 | 0.73676 | 0.0 | 50.88 Neigh | 0.51806 | 0.51806 | 0.51806 | 0.0 | 35.78 Comm | 0.10379 | 0.10379 | 0.10379 | 0.0 | 7.17 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.08 Other | | 0.08789 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1402 Dangerous builds = 1230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325017 -235.39193 -235.39193 -151.53617 -90.466581 -68.766765 -295.37518 -235.39193 0 1325100 -235.39401 -235.39401 -36.090539 -33.030577 -31.070238 -44.170801 -235.39401 0 1325200 -235.39454 -235.39454 -10.040139 -16.434425 -23.623679 9.9376858 -235.39454 0 1325300 -235.39472 -235.39472 5.8415575 7.855035 10.301504 -0.63186617 -235.39472 0 1325400 -235.39482 -235.39482 -9.6634504 -8.9137379 -8.3496515 -11.726962 -235.39482 0 1325500 -235.39487 -235.39487 -4.1083602 -6.6010158 -9.5500508 3.8259861 -235.39487 0 1325600 -235.39491 -235.39491 3.0436616 4.0396767 5.2870182 -0.19571031 -235.39491 0 1325700 -235.39494 -235.39494 -5.8427482 -5.3846143 -5.0284479 -7.1151824 -235.39494 0 1325800 -235.39498 -235.39498 2.1708242 2.9392542 3.899535 -0.32631678 -235.39498 0 1325900 -235.395 -235.395 -3.9760574 -3.586573 -3.2527456 -5.0888535 -235.395 0 1326000 -235.39501 -235.39501 -1.6922138 -2.8233884 -4.1785764 1.9253234 -235.39501 0 1326100 -235.39502 -235.39502 2.2629429 2.8182943 3.5347307 0.43580376 -235.39502 0 1326200 -235.39503 -235.39503 -2.9795912 -2.6140184 -2.2774894 -4.0472656 -235.39503 0 1326300 -235.39504 -235.39504 -1.3519018 -2.2904396 -3.4174155 1.6521497 -235.39504 0 1326400 -235.39504 -235.39504 2.6320508 3.0357086 3.5870679 1.2733759 -235.39504 0 1326500 -235.39514 -235.39514 -3.8859007 -5.1581304 -6.845873 0.34630121 -235.39514 0 1326600 -235.39516 -235.39516 -6.4789268 -5.1888694 -7.5368451 -6.7110658 -235.39516 0 1326700 -235.39517 -235.39517 -0.33365861 -0.44744887 -0.73222799 0.17870103 -235.39517 0 1326800 -235.39517 -235.39517 0.15195073 0.14171722 0.16649543 0.14763954 -235.39517 0 1326900 -235.39517 -235.39517 -0.0082651323 -0.0064211431 -0.0076039642 -0.010770289 -235.39517 0 1327000 -235.39517 -235.39517 -0.00056772713 -0.0023817251 0.00026507942 0.00041346431 -235.39517 0 1327100 -235.39517 -235.39517 0.0034566183 0.0035151595 0.0027522087 0.0041024868 -235.39517 0 1327142 -235.39517 -235.39517 -3.6380031e-05 -2.2506402e-05 -2.9339226e-05 -5.7294465e-05 -235.39517 0 Loop time of 2.29446 on 1 procs for 2125 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.391932784 -235.395167803 -235.395167803 Force two-norm initial, final = 0.687993 7.05423e-07 Force max component initial, final = 0.632938 1.68082e-07 Final line search alpha, max atom move = 0.5 8.40408e-08 Iterations, force evaluations = 2125 4249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0065 | 1.0065 | 1.0065 | 0.0 | 43.87 Neigh | 0.88345 | 0.88345 | 0.88345 | 0.0 | 38.50 Comm | 0.15805 | 0.15805 | 0.15805 | 0.0 | 6.89 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.02 Modify | 0.018495 | 0.018495 | 0.018495 | 0.0 | 0.81 Other | | 0.2276 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 2484 Dangerous builds = 2216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327142 -235.42729 -235.42729 -104.78567 -75.23946 -9.4640827 -229.65346 -235.42729 0 1327200 -235.42863 -235.42863 30.393208 19.586786 12.053028 59.53981 -235.42863 0 1327300 -235.42938 -235.42938 -25.701778 -29.976056 -33.900864 -13.228414 -235.42938 0 1327400 -235.42962 -235.42962 -7.1539776 -3.8860729 -1.2594966 -16.316363 -235.42962 0 1327500 -235.42971 -235.42971 3.8296434 1.2462997 -0.94724338 11.189874 -235.42971 0 1327600 -235.42976 -235.42976 -7.9886682 -9.2900162 -10.569641 -4.1063474 -235.42976 0 1327700 -235.42979 -235.42979 -3.0663151 -1.652922 -0.44848453 -7.0975388 -235.42979 0 1327800 -235.42981 -235.42981 3.6256111 2.5093523 1.5748911 6.7925897 -235.42981 0 1327900 -235.42993 -235.42993 -0.40213787 0.17099389 0.42268777 -1.8000953 -235.42993 0 1328000 -235.42997 -235.42997 0.11151443 0.3687713 -0.55870459 0.52447658 -235.42997 0 1328100 -235.42997 -235.42997 0.73086713 0.85245508 0.89478366 0.44536265 -235.42997 0 1328200 -235.42998 -235.42998 -0.010152965 -0.01014374 -0.0077631035 -0.012552051 -235.42998 0 1328300 -235.42998 -235.42998 -0.0029474944 -0.00043089059 -0.011471394 0.0030598017 -235.42998 0 1328400 -235.42998 -235.42998 -0.0011793221 -0.0033810345 0.00033221906 -0.00048915082 -235.42998 0 1328500 -235.42998 -235.42998 -0.0036918327 -0.0015294261 -0.0036700332 -0.0058760389 -235.42998 0 1328600 -235.42998 -235.42998 0.0012073599 0.00246212 0.0017138164 -0.00055385682 -235.42998 0 1328700 -235.42998 -235.42998 -0.00010608431 -0.00010029897 -9.8353966e-05 -0.0001196 -235.42998 0 1328763 -235.42998 -235.42998 -1.0507102e-07 1.7453636e-07 4.7561378e-07 -9.6536321e-07 -235.42998 0 Loop time of 0.848269 on 1 procs for 1621 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.42729359 -235.429975021 -235.429975021 Force two-norm initial, final = 0.528519 4.87369e-09 Force max component initial, final = 0.491964 2.06885e-09 Final line search alpha, max atom move = 1 2.06885e-09 Iterations, force evaluations = 1621 3241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41654 | 0.41654 | 0.41654 | 0.0 | 49.10 Neigh | 0.29113 | 0.29113 | 0.29113 | 0.0 | 34.32 Comm | 0.058841 | 0.058841 | 0.058841 | 0.0 | 6.94 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.03 Modify | 0.0013525 | 0.0013525 | 0.0013525 | 0.0 | 0.16 Other | | 0.08014 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1286 Dangerous builds = 1142 Displacing atoms ... WARNING: Using '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) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328763 -235.4532 -235.4532 -60.466608 -46.222115 27.913443 -163.09115 -235.4532 0 1328800 -235.45448 -235.45448 -20.794177 -10.879043 -6.1485525 -45.354935 -235.45448 0 1328900 -235.45482 -235.45482 10.214854 6.6254273 4.7072807 19.311853 -235.45482 0 1329000 -235.45491 -235.45491 -9.8514167 -11.644342 -12.745027 -5.1648811 -235.45491 0 1329100 -235.45495 -235.45495 -3.5364287 -1.7894881 -0.81912633 -8.0006716 -235.45495 0 1329200 -235.45508 -235.45508 -0.44716405 -0.83174998 -1.1408275 0.63108532 -235.45508 0 1329300 -235.45509 -235.45509 -2.1928436 -1.1487051 -3.0087528 -2.421073 -235.45509 0 1329400 -235.45509 -235.45509 -0.12056649 -0.054052768 -0.18432457 -0.12332215 -235.45509 0 1329500 -235.45509 -235.45509 -0.091146197 -0.072888797 -0.11908336 -0.081466433 -235.45509 0 1329600 -235.45509 -235.45509 -0.016747514 -0.066427151 -0.0046052258 0.020789834 -235.45509 0 1329700 -235.45509 -235.45509 -0.023112994 -0.037080125 -0.021965999 -0.010292859 -235.45509 0 1329800 -235.45509 -235.45509 -0.022108484 -0.00179054 -0.046339387 -0.018195526 -235.45509 0 1329900 -235.45509 -235.45509 0.00057906863 0.0015505082 -0.00073974106 0.00092643871 -235.45509 0 1330000 -235.45509 -235.45509 0.0018836029 0.0018473924 0.0023223518 0.0014810646 -235.45509 0 1330100 -235.45509 -235.45509 0.00086071133 0.0021520445 -0.0022709336 0.0027010231 -235.45509 0 1330101 -235.45509 -235.45509 -0.0037607238 -0.0030608061 -0.0056241301 -0.0025972351 -235.45509 0 Loop time of 0.57517 on 1 procs for 1338 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 = -235.45319643 -235.455093779 -235.455093779 Force two-norm initial, final = 0.377865 1.49367e-05 Force max component initial, final = 0.349305 1.20391e-05 Final line search alpha, max atom move = 1 1.20391e-05 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33148 | 0.33148 | 0.33148 | 0.0 | 57.63 Neigh | 0.13825 | 0.13825 | 0.13825 | 0.0 | 24.04 Comm | 0.033344 | 0.033344 | 0.033344 | 0.0 | 5.80 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.04 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.20 Other | | 0.0707 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 682 Dangerous builds = 605 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330101 -235.46798 -235.46798 -15.388765 -23.605847 49.895791 -72.456239 -235.46798 0 1330200 -235.4685 -235.4685 2.846952 4.146232 4.4471977 -0.052573646 -235.4685 0 1330300 -235.46854 -235.46854 -4.4056151 -3.4126967 -6.7958877 -3.0082609 -235.46854 0 1330400 -235.46855 -235.46855 2.233414 0.7399087 2.7460601 3.2142732 -235.46855 0 1330500 -235.46855 -235.46855 -0.34568113 -0.58479758 -0.12284754 -0.32939826 -235.46855 0 1330600 -235.46855 -235.46855 -0.015576648 -0.032202082 -0.00021185267 -0.014316011 -235.46855 0 1330700 -235.46855 -235.46855 -0.0017276132 0.0024648264 -0.0015054173 -0.0061422486 -235.46855 0 1330800 -235.46855 -235.46855 -0.010643531 -0.0093239083 -0.014125103 -0.0084815832 -235.46855 0 1330900 -235.46855 -235.46855 -0.00083733526 -0.0014272889 -0.0016405616 0.00055584468 -235.46855 0 1331000 -235.46855 -235.46855 1.1139494e-05 1.6762901e-05 1.5696104e-05 9.5947796e-07 -235.46855 0 1331100 -235.46855 -235.46855 -4.3343891e-06 -6.9265573e-06 -8.8859416e-06 2.8093316e-06 -235.46855 0 1331200 -235.46855 -235.46855 -1.4256956e-06 -2.3329625e-06 -1.0885943e-06 -8.5552998e-07 -235.46855 0 1331259 -235.46855 -235.46855 -2.012843e-09 -5.447485e-09 1.8751777e-09 -2.4662218e-09 -235.46855 0 Loop time of 0.467175 on 1 procs for 1158 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.467981329 -235.468546096 -235.468546096 Force two-norm initial, final = 0.200533 1.43491e-11 Force max component initial, final = 0.155169 1.16672e-11 Final line search alpha, max atom move = 1 1.16672e-11 Iterations, force evaluations = 1158 2313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26727 | 0.26727 | 0.26727 | 0.0 | 57.21 Neigh | 0.093984 | 0.093984 | 0.093984 | 0.0 | 20.12 Comm | 0.032391 | 0.032391 | 0.032391 | 0.0 | 6.93 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.05 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.21 Other | | 0.07234 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 309 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331259 -235.47012 -235.47012 29.399088 -4.6029451 57.661964 35.138244 -235.47012 0 1331300 -235.47017 -235.47017 -3.0196333 -5.0057522 -2.1407525 -1.9123952 -235.47017 0 1331400 -235.47018 -235.47018 0.057722998 0.10307658 0.061966643 0.0081257752 -235.47018 0 1331500 -235.47018 -235.47018 0.017314079 0.032610272 0.0073922624 0.011939704 -235.47018 0 1331600 -235.47018 -235.47018 0.00086428768 -0.001553979 0.0028305371 0.001316305 -235.47018 0 1331700 -235.47018 -235.47018 -4.8044341e-07 -8.122915e-07 -1.1105323e-06 4.8149358e-07 -235.47018 0 1331765 -235.47018 -235.47018 -6.4151418e-09 -6.4515272e-09 -8.7901819e-09 -4.0037164e-09 -235.47018 0 Loop time of 0.188117 on 1 procs for 506 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.470118535 -235.470177887 -235.470177887 Force two-norm initial, final = 0.145279 3.10891e-11 Force max component initial, final = 0.123483 1.88205e-11 Final line search alpha, max atom move = 1 1.88205e-11 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13234 | 0.13234 | 0.13234 | 0.0 | 70.35 Neigh | 0.020373 | 0.020373 | 0.020373 | 0.0 | 10.83 Comm | 0.0083122 | 0.0083122 | 0.0083122 | 0.0 | 4.42 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.05 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.24 Other | | 0.02656 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331765 -235.46459 -235.46459 62.005249 14.789386 52.783156 118.4432 -235.46459 0 1331800 -235.46538 -235.46538 -4.8667663 -2.068639 -2.1780286 -10.353631 -235.46538 0 1331900 -235.46542 -235.46542 4.3027613 2.1543392 2.4886906 8.2652541 -235.46542 0 1332000 -235.46544 -235.46544 -5.4263815 -6.6839427 -6.4813641 -3.1138376 -235.46544 0 1332100 -235.46546 -235.46546 -2.0816802 -0.32793304 -0.60490088 -5.3122067 -235.46546 0 1332200 -235.46547 -235.46547 2.6932416 1.4818986 1.6677974 4.9300287 -235.46547 0 1332300 -235.46548 -235.46548 -2.8629782 -3.6842309 -3.5532821 -1.3514216 -235.46548 0 1332400 -235.46549 -235.46549 -0.89341995 0.50282462 0.28454118 -3.4676256 -235.46549 0 1332500 -235.46552 -235.46552 -1.6060983 -2.6618802 -2.4941135 0.33769886 -235.46552 0 1332600 -235.46555 -235.46555 -2.2325509 -2.1483329 -3.0883297 -1.46099 -235.46555 0 1332700 -235.46555 -235.46555 -0.024552456 -0.10129522 0.10637695 -0.078739096 -235.46555 0 1332800 -235.46555 -235.46555 0.0081243549 -0.00068764091 2.8642933e-05 0.025032063 -235.46555 0 1332900 -235.46555 -235.46555 -0.0073207872 -0.0072588521 -0.0086134267 -0.0060900828 -235.46555 0 1333000 -235.46555 -235.46555 -3.3534721e-05 -6.8673116e-05 -4.8506519e-05 1.6575471e-05 -235.46555 0 1333050 -235.46555 -235.46555 -8.5705689e-05 -9.7947808e-05 -6.1160271e-05 -9.8008988e-05 -235.46555 0 Loop time of 0.79134 on 1 procs for 1285 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.46459144 -235.465553102 -235.465553102 Force two-norm initial, final = 0.285072 3.35243e-07 Force max component initial, final = 0.253664 2.09858e-07 Final line search alpha, max atom move = 1 2.09858e-07 Iterations, force evaluations = 1285 2569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36943 | 0.36943 | 0.36943 | 0.0 | 46.68 Neigh | 0.3059 | 0.3059 | 0.3059 | 0.0 | 38.66 Comm | 0.04529 | 0.04529 | 0.04529 | 0.0 | 5.72 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.03 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.14 Other | | 0.06937 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1260 Dangerous builds = 1121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333050 -235.45716 -235.45716 37.034778 -11.960096 31.839027 91.225401 -235.45716 0 1333100 -235.45759 -235.45759 -6.8490249 -1.3757941 -3.0030906 -16.16819 -235.45759 0 1333200 -235.45768 -235.45768 5.4332514 2.4258375 3.0496845 10.824232 -235.45768 0 1333300 -235.45771 -235.45771 -5.4290665 -6.759477 -6.4664095 -3.0613129 -235.45771 0 1333400 -235.45772 -235.45772 -1.5310262 0.00024137991 -0.32000974 -4.2733102 -235.45772 0 1333500 -235.45773 -235.45773 2.4476597 1.4530768 1.6535344 4.2363679 -235.45773 0 1333600 -235.45776 -235.45776 -0.77927793 -0.99802243 -0.94941398 -0.39039738 -235.45776 0 1333700 -235.45777 -235.45777 0.10441033 0.065174599 0.27345151 -0.025395119 -235.45777 0 1333800 -235.45777 -235.45777 0.67259938 0.84016678 0.40013012 0.77750125 -235.45777 0 1333900 -235.45777 -235.45777 -0.00081354591 0.0006120019 -0.00043536178 -0.0026172779 -235.45777 0 1333942 -235.45777 -235.45777 -0.0008149048 0.0011030149 0.0012652167 -0.004812946 -235.45777 0 Loop time of 0.577012 on 1 procs for 892 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.457164448 -235.457770888 -235.457770888 Force two-norm initial, final = 0.214203 1.15784e-05 Force max component initial, final = 0.195402 1.03069e-05 Final line search alpha, max atom move = 1 1.03069e-05 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2627 | 0.2627 | 0.2627 | 0.0 | 45.53 Neigh | 0.23656 | 0.23656 | 0.23656 | 0.0 | 41.00 Comm | 0.030674 | 0.030674 | 0.030674 | 0.0 | 5.32 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.14 Other | | 0.0461 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 914 Dangerous builds = 799 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333942 -235.44385 -235.44385 -17.490951 -72.565725 4.9435405 15.149332 -235.44385 0 1334000 -235.44392 -235.44392 -4.0339761 -0.90229662 -1.8686387 -9.3309931 -235.44392 0 1334100 -235.44395 -235.44395 2.7031301 1.3757786 1.775404 4.9582078 -235.44395 0 1334200 -235.44395 -235.44395 -0.72223798 -0.68813356 -0.64814269 -0.83043768 -235.44395 0 1334300 -235.44395 -235.44395 -0.00046436352 -0.007637541 0.0048161398 0.0014283106 -235.44395 0 1334400 -235.44395 -235.44395 -0.00014852522 -0.00013097681 0.00012158573 -0.0004361846 -235.44395 0 1334429 -235.44395 -235.44395 0.0021499885 -0.003359777 0.0049264559 0.0048832867 -235.44395 0 Loop time of 0.264026 on 1 procs for 487 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.443845423 -235.443952686 -235.443952686 Force two-norm initial, final = 0.160388 1.72555e-05 Force max component initial, final = 0.155444 1.05504e-05 Final line search alpha, max atom move = 1 1.05504e-05 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13554 | 0.13554 | 0.13554 | 0.0 | 51.34 Neigh | 0.078676 | 0.078676 | 0.078676 | 0.0 | 29.80 Comm | 0.02477 | 0.02477 | 0.02477 | 0.0 | 9.38 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.04 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.15 Other | | 0.02454 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 370 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334429 -235.42164 -235.42164 -54.316548 -118.59249 -13.8303 -30.526851 -235.42164 0 1334500 -235.4217 -235.4217 2.3236388 3.3839863 2.8907609 0.6961691 -235.4217 0 1334600 -235.42171 -235.42171 -2.3954365 1.5480099 -0.17597706 -8.5583423 -235.42171 0 1334700 -235.42172 -235.42172 -0.011102481 -0.029848215 -0.0055055997 0.0020463716 -235.42172 0 1334800 -235.42172 -235.42172 -0.04426126 -0.046812625 -0.02863949 -0.057331664 -235.42172 0 1334900 -235.42172 -235.42172 -0.01557873 -0.0099778299 -0.0028002744 -0.033958086 -235.42172 0 1335000 -235.42172 -235.42172 -0.0013727165 -0.00065995635 -0.00013330072 -0.0033248925 -235.42172 0 1335100 -235.42172 -235.42172 -0.0016020803 -0.0023359593 -0.0021127343 -0.00035754735 -235.42172 0 1335200 -235.42172 -235.42172 -0.00012009287 -4.2775714e-05 0.00026255782 -0.00058006071 -235.42172 0 1335300 -235.42172 -235.42172 -0.00013818008 0.00033682162 -0.0001482301 -0.00060313175 -235.42172 0 1335400 -235.42172 -235.42172 -3.0535514e-05 -1.7359986e-05 -6.3110788e-06 -6.7935476e-05 -235.42172 0 1335450 -235.42172 -235.42172 -5.3513156e-07 6.5764305e-08 -4.6571082e-07 -1.2054482e-06 -235.42172 0 Loop time of 0.51323 on 1 procs for 1021 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.421636513 -235.421719339 -235.421719339 Force two-norm initial, final = 0.264098 4.40584e-09 Force max component initial, final = 0.254028 2.58149e-09 Final line search alpha, max atom move = 1 2.58149e-09 Iterations, force evaluations = 1021 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34384 | 0.34384 | 0.34384 | 0.0 | 67.00 Neigh | 0.061323 | 0.061323 | 0.061323 | 0.0 | 11.95 Comm | 0.019651 | 0.019651 | 0.019651 | 0.0 | 3.83 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.17 Other | | 0.08739 | | | 17.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 276 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335450 -235.39134 -235.39134 -58.021606 -124.83795 -22.732565 -26.494302 -235.39134 0 1335500 -235.39143 -235.39143 -1.5734506 -4.3110191 -0.92608281 0.51675018 -235.39143 0 1335600 -235.39144 -235.39144 -0.08721263 -0.044397691 -0.089524397 -0.1277158 -235.39144 0 1335700 -235.39144 -235.39144 0.11575787 -0.01493133 0.22468002 0.13752493 -235.39144 0 1335800 -235.39144 -235.39144 0.039484402 0.043042164 -0.012697508 0.08810855 -235.39144 0 1335900 -235.39144 -235.39144 0.023902785 0.021770999 0.034090322 0.015847034 -235.39144 0 1336000 -235.39144 -235.39144 0.00040175514 0.00096669386 0.00050849804 -0.00026992647 -235.39144 0 1336100 -235.39144 -235.39144 0.0013905432 0.0014317674 0.00070775305 0.0020321092 -235.39144 0 1336157 -235.39144 -235.39144 6.8987532e-05 4.2056384e-05 0.00010241241 6.2493806e-05 -235.39144 0 Loop time of 0.255519 on 1 procs for 707 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.391335463 -235.391435988 -235.391435988 Force two-norm initial, final = 0.277959 9.77952e-07 Force max component initial, final = 0.267375 2.19259e-07 Final line search alpha, max atom move = 0.5 1.09629e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20307 | 0.20307 | 0.20307 | 0.0 | 79.47 Neigh | 0.0049562 | 0.0049562 | 0.0049562 | 0.0 | 1.94 Comm | 0.01078 | 0.01078 | 0.01078 | 0.0 | 4.22 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.04 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.24 Other | | 0.03598 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336157 -235.35726 -235.35726 -30.663693 -83.969064 -29.372833 21.350819 -235.35726 0 1336200 -235.35755 -235.35755 0.61006248 1.9262717 0.32465549 -0.42073973 -235.35755 0 1336300 -235.35756 -235.35756 0.24740144 0.40189285 -0.0099490415 0.35026051 -235.35756 0 1336400 -235.35756 -235.35756 0.027581935 0.045960003 -0.0035640152 0.040349817 -235.35756 0 1336500 -235.35756 -235.35756 0.00061927937 -0.0014283976 0.005587651 -0.0023014152 -235.35756 0 1336600 -235.35756 -235.35756 0.00034823393 0.0018162341 0.00060791294 -0.0013794452 -235.35756 0 1336678 -235.35756 -235.35756 3.0014308e-05 2.4059845e-05 2.6173062e-05 3.9810016e-05 -235.35756 0 Loop time of 0.165217 on 1 procs for 521 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.357259198 -235.357555746 -235.357555746 Force two-norm initial, final = 0.199469 1.44662e-07 Force max component initial, final = 0.179821 8.52285e-08 Final line search alpha, max atom move = 1 8.52285e-08 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12038 | 0.12038 | 0.12038 | 0.0 | 72.86 Neigh | 0.0088387 | 0.0088387 | 0.0088387 | 0.0 | 5.35 Comm | 0.00822 | 0.00822 | 0.00822 | 0.0 | 4.98 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.06 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.52 Other | | 0.02683 | | | 16.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336678 -235.32912 -235.32912 46.411374 30.204458 -11.223306 120.25297 -235.32912 0 1336700 -235.33036 -235.33036 24.289036 -37.600914 -0.77712399 111.24515 -235.33036 0 1336800 -235.33054 -235.33054 4.9697543 8.0786743 6.2044665 0.62612215 -235.33054 0 1336900 -235.33059 -235.33059 -7.6304992 -6.5712634 -7.191531 -9.1287032 -235.33059 0 1337000 -235.33063 -235.33063 -3.6007566 -8.0181495 -5.467366 2.6832456 -235.33063 0 1337100 -235.33076 -235.33076 -0.30015474 -0.37866708 -0.33230369 -0.18949347 -235.33076 0 1337200 -235.33078 -235.33078 -1.6261815 -1.5334701 -1.5214577 -1.8236169 -235.33078 0 1337300 -235.33078 -235.33078 0.057680356 0.17176385 0.012181712 -0.010904496 -235.33078 0 1337400 -235.33078 -235.33078 0.051139208 0.052163257 0.048454921 0.052799445 -235.33078 0 1337500 -235.33078 -235.33078 0.0020708707 -0.0037780587 0.017062326 -0.0070716553 -235.33078 0 1337600 -235.33078 -235.33078 0.00022180769 -0.0013500002 0.00080336791 0.0012120554 -235.33078 0 1337700 -235.33078 -235.33078 0.00057657716 0.00032868366 0.00045417917 0.00094686865 -235.33078 0 1337800 -235.33078 -235.33078 2.7286241e-06 4.8024959e-06 3.4513854e-06 -6.8009125e-08 -235.33078 0 1337900 -235.33078 -235.33078 -1.8546388e-06 -2.2770415e-06 2.3070344e-07 -3.5175783e-06 -235.33078 0 1337997 -235.33078 -235.33078 -2.9323772e-08 -2.4784005e-08 -6.1637945e-09 -5.7023516e-08 -235.33078 0 Loop time of 1.15291 on 1 procs for 1319 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.329121773 -235.330784413 -235.330784413 Force two-norm initial, final = 0.277356 1.3387e-10 Force max component initial, final = 0.257511 1.22084e-10 Final line search alpha, max atom move = 1 1.22084e-10 Iterations, force evaluations = 1319 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67562 | 0.67562 | 0.67562 | 0.0 | 58.60 Neigh | 0.29172 | 0.29172 | 0.29172 | 0.0 | 25.30 Comm | 0.076184 | 0.076184 | 0.076184 | 0.0 | 6.61 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.0012577 | 0.0012577 | 0.0012577 | 0.0 | 0.11 Other | | 0.1079 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 724 Dangerous builds = 633 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337997 -235.31938 -235.31938 85.077402 111.18951 -10.490062 154.53276 -235.31938 0 1338000 -235.31956 -235.31956 40.166217 44.971087 36.440815 39.08675 -235.31956 0 1338100 -235.3212 -235.3212 -6.9020523 -0.83081755 -3.3525613 -16.522778 -235.3212 0 1338200 -235.32133 -235.32133 6.5483478 1.153318 3.2435525 15.248173 -235.32133 0 1338300 -235.3214 -235.3214 -10.065988 -13.096148 -11.955729 -5.1460869 -235.3214 0 1338400 -235.32163 -235.32163 0.254099 -0.24173468 -0.6357809 1.6398126 -235.32163 0 1338500 -235.32168 -235.32168 -1.0303057 -1.1340211 -1.0072372 -0.94965873 -235.32168 0 1338600 -235.32168 -235.32168 -0.0015928202 0.0081981038 0.036874332 -0.049850896 -235.32168 0 1338700 -235.32168 -235.32168 0.00037083323 0.010702914 0.013062164 -0.022652578 -235.32168 0 1338800 -235.32168 -235.32168 -0.033421725 -0.033284463 -0.03285747 -0.034123243 -235.32168 0 1338900 -235.32168 -235.32168 0.0092421584 0.014545944 0.015084802 -0.0019042706 -235.32168 0 1339000 -235.32168 -235.32168 1.7064597e-05 -0.0067731889 -0.0014995677 0.0083239504 -235.32168 0 1339100 -235.32168 -235.32168 0.00028767984 0.00020387046 0.00013687303 0.00052229603 -235.32168 0 1339198 -235.32168 -235.32168 -1.8297603e-05 -5.678503e-05 -2.9924548e-05 3.1816768e-05 -235.32168 0 Loop time of 0.698863 on 1 procs for 1201 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.319378774 -235.321681273 -235.321681273 Force two-norm initial, final = 0.417153 1.62622e-07 Force max component initial, final = 0.330983 1.21578e-07 Final line search alpha, max atom move = 1 1.21578e-07 Iterations, force evaluations = 1201 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41192 | 0.41192 | 0.41192 | 0.0 | 58.94 Neigh | 0.1695 | 0.1695 | 0.1695 | 0.0 | 24.25 Comm | 0.032927 | 0.032927 | 0.032927 | 0.0 | 4.71 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.15 Other | | 0.08326 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 709 Dangerous builds = 615 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339198 -235.32166 -235.32166 0.49974801 0.69722092 -0.10843791 0.91046102 -235.32166 0 1339200 -235.32166 -235.32166 -0.22799183 -0.19415863 -0.18197373 -0.30784314 -235.32166 0 1339300 -235.32166 -235.32166 -0.026967868 -0.0093042033 -0.073737128 0.0021377266 -235.32166 0 1339400 -235.32166 -235.32166 -0.032534116 -0.002712497 -0.042518983 -0.052370869 -235.32166 0 1339439 -235.32166 -235.32166 0.014453684 0.019505194 -5.368627e-07 0.023856394 -235.32166 0 Loop time of 0.075727 on 1 procs for 241 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.321658313 -235.321658396 -235.321658396 Force two-norm initial, final = 0.00252061 7.19599e-05 Force max component initial, final = 0.00195062 5.1111e-05 Final line search alpha, max atom move = 1 5.1111e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061097 | 0.061097 | 0.061097 | 0.0 | 80.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031779 | 0.0031779 | 0.0031779 | 0.0 | 4.20 Output | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.06 Modify | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.23 Other | | 0.01124 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339439 -235.32854 -235.32854 -67.000126 -88.979962 14.485439 -126.50586 -235.32854 0 1339500 -235.32999 -235.32999 -17.192677 -22.990636 -19.760788 -8.8266076 -235.32999 0 1339600 -235.33012 -235.33012 -5.4786518 -0.37233805 -3.0794454 -12.984172 -235.33012 0 1339700 -235.3302 -235.3302 5.7817914 1.0614137 3.6625423 12.621418 -235.3302 0 1339800 -235.33025 -235.33025 -8.5716147 -11.477432 -9.8292973 -4.4081145 -235.33025 0 1339900 -235.33028 -235.33028 -2.9779377 -0.13220156 -1.6817865 -7.1198251 -235.33028 0 1340000 -235.33031 -235.33031 3.6534644 0.87001194 2.4183306 7.6720507 -235.33031 0 1340100 -235.33033 -235.33033 -5.3199156 -7.0473192 -6.0602784 -2.8521491 -235.33033 0 1340200 -235.33035 -235.33035 -2.2233584 -0.027844356 -1.2391282 -5.4031027 -235.33035 0 1340300 -235.33036 -235.33036 2.8316592 1.0982215 2.0660407 5.3307155 -235.33036 0 1340400 -235.33037 -235.33037 -3.6287083 -4.8788575 -4.1631107 -1.8441567 -235.33037 0 1340500 -235.33038 -235.33038 -1.3607721 0.38316891 -0.5860753 -3.87941 -235.33038 0 1340600 -235.33039 -235.33039 2.6089685 1.2782353 2.0217256 4.5269446 -235.33039 0 1340700 -235.33039 -235.33039 -2.3803439 -3.40143 -2.8175773 -0.92202426 -235.33039 0 1340800 -235.3304 -235.3304 -0.76623022 1.0033936 0.013229636 -3.3153138 -235.3304 0 1340900 -235.33046 -235.33046 -13.3998 -22.945739 -17.501536 0.24787389 -235.33046 0 1341000 -235.3305 -235.3305 -1.7670423 -1.7758611 -2.5886126 -0.93665328 -235.3305 0 1341100 -235.3305 -235.3305 -0.52158971 -0.21946768 -0.24575098 -1.0995505 -235.3305 0 1341200 -235.3305 -235.3305 0.0015551098 -0.017514305 0.029376118 -0.0071964838 -235.3305 0 1341300 -235.3305 -235.3305 0.014735465 0.0090501557 0.014163415 0.020992824 -235.3305 0 1341400 -235.3305 -235.3305 -0.0051465047 -0.0037542729 -0.0059597754 -0.0057254658 -235.3305 0 1341452 -235.3305 -235.3305 -0.00073974676 0.00036668552 -0.0013029628 -0.001282963 -235.3305 0 Loop time of 1.49361 on 1 procs for 2013 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328543948 -235.330497065 -235.330497065 Force two-norm initial, final = 0.340314 5.57822e-06 Force max component initial, final = 0.271033 2.78854e-06 Final line search alpha, max atom move = 1 2.78854e-06 Iterations, force evaluations = 2013 4026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61958 | 0.61958 | 0.61958 | 0.0 | 41.48 Neigh | 0.65073 | 0.65073 | 0.65073 | 0.0 | 43.57 Comm | 0.10015 | 0.10015 | 0.10015 | 0.0 | 6.71 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.03 Modify | 0.0019767 | 0.0019767 | 0.0019767 | 0.0 | 0.13 Other | | 0.1208 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 2440 Dangerous builds = 2174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341452 -235.35506 -235.35506 -57.582331 -51.69411 15.998684 -137.05157 -235.35506 0 1341500 -235.35595 -235.35595 -16.584465 -0.064624165 -9.2790265 -40.409744 -235.35595 0 1341600 -235.35654 -235.35654 13.17505 2.2129782 8.5984935 28.713677 -235.35654 0 1341700 -235.35675 -235.35675 -14.44338 -19.487803 -16.312242 -7.5300944 -235.35675 0 1341800 -235.35683 -235.35683 -3.9917968 -0.0092400064 -2.3296121 -9.6365382 -235.35683 0 1341900 -235.35687 -235.35687 4.0467283 0.57615893 2.630041 8.933985 -235.35687 0 1342000 -235.3569 -235.3569 -5.9072134 -7.9725673 -6.6661916 -3.0828814 -235.3569 0 1342100 -235.35692 -235.35692 -2.2234236 0.025487496 -1.3040641 -5.3916942 -235.35692 0 1342200 -235.35697 -235.35697 -11.443494 -11.680016 -11.414456 -11.236011 -235.35697 0 1342300 -235.35703 -235.35703 -0.3146412 -0.13959565 -0.25954963 -0.54477832 -235.35703 0 1342400 -235.35704 -235.35704 1.1267312 1.1185226 1.1729442 1.0887267 -235.35704 0 1342500 -235.35704 -235.35704 -0.006161963 -0.0036723892 -0.0095289048 -0.005284595 -235.35704 0 1342600 -235.35704 -235.35704 0.01206419 0.020254181 0.013654172 0.0022842172 -235.35704 0 1342700 -235.35704 -235.35704 -0.0018117763 -0.0027969231 -0.0024296346 -0.0002087711 -235.35704 0 1342800 -235.35704 -235.35704 0.0012757871 0.0017482278 0.0015024684 0.00057666514 -235.35704 0 1342868 -235.35704 -235.35704 -1.0520644e-06 -3.0238701e-05 3.210253e-06 2.3872255e-05 -235.35704 0 Loop time of 1.00308 on 1 procs for 1416 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.3550598 -235.357038875 -235.357038875 Force two-norm initial, final = 0.32668 1.95031e-07 Force max component initial, final = 0.293543 6.47778e-08 Final line search alpha, max atom move = 0.5 3.23889e-08 Iterations, force evaluations = 1416 2831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41735 | 0.41735 | 0.41735 | 0.0 | 41.61 Neigh | 0.43458 | 0.43458 | 0.43458 | 0.0 | 43.32 Comm | 0.062852 | 0.062852 | 0.062852 | 0.0 | 6.27 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.03 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.13 Other | | 0.08673 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1318 Dangerous builds = 1168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342868 -235.39059 -235.39059 23.848975 73.292766 27.921553 -29.667393 -235.39059 0 1342900 -235.39075 -235.39075 -20.421491 -27.31225 -23.332503 -10.61972 -235.39075 0 1343000 -235.39088 -235.39088 -4.1031521 -0.35636138 -2.335385 -9.6177098 -235.39088 0 1343100 -235.3909 -235.3909 2.8363837 1.1467712 2.040982 5.321398 -235.3909 0 1343200 -235.39091 -235.39091 -0.32274412 -0.44608118 -0.37485708 -0.1472941 -235.39091 0 1343300 -235.39092 -235.39092 -0.40215981 -0.66158599 -1.0822784 0.53738491 -235.39092 0 1343400 -235.39092 -235.39092 0.030270168 0.049883089 -0.037381458 0.078308873 -235.39092 0 1343500 -235.39092 -235.39092 0.013700013 -0.018447406 0.024299186 0.035248258 -235.39092 0 1343600 -235.39092 -235.39092 0.023905593 0.025464605 0.026631656 0.019620517 -235.39092 0 1343700 -235.39092 -235.39092 0.0009418151 0.0048640134 -0.0018662097 -0.00017235836 -235.39092 0 1343800 -235.39092 -235.39092 0.00084699376 0.001623721 0.004523259 -0.0036059987 -235.39092 0 1343808 -235.39092 -235.39092 0.0048167592 0.003219891 0.0059891332 0.0052412532 -235.39092 0 Loop time of 0.537839 on 1 procs for 940 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.390585221 -235.390916661 -235.390916661 Force two-norm initial, final = 0.184216 1.87274e-05 Force max component initial, final = 0.15695 1.28257e-05 Final line search alpha, max atom move = 1 1.28257e-05 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30041 | 0.30041 | 0.30041 | 0.0 | 55.86 Neigh | 0.14408 | 0.14408 | 0.14408 | 0.0 | 26.79 Comm | 0.035757 | 0.035757 | 0.035757 | 0.0 | 6.65 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.04 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.17 Other | | 0.05649 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 548 Dangerous builds = 487 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343808 -235.42122 -235.42122 58.248973 124.42573 23.440275 26.880913 -235.42122 0 1343900 -235.4213 -235.4213 -1.7425804 -4.0890097 -3.0454507 1.9067192 -235.4213 0 1344000 -235.42131 -235.42131 0.12310899 0.34086267 0.24380211 -0.21533779 -235.42131 0 1344100 -235.42132 -235.42132 0.081318777 -0.047852141 0.033681978 0.25812649 -235.42132 0 1344200 -235.42132 -235.42132 0.015784254 0.013357907 0.011351511 0.022643344 -235.42132 0 1344300 -235.42132 -235.42132 0.025150283 0.022249711 0.028389857 0.024811282 -235.42132 0 1344310 -235.42132 -235.42132 0.011962399 0.014625199 0.0098936524 0.011368346 -235.42132 0 Loop time of 0.224433 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.421218115 -235.421317913 -235.421317913 Force two-norm initial, final = 0.277512 5.10722e-05 Force max component initial, final = 0.266459 3.13069e-05 Final line search alpha, max atom move = 1 3.13069e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11507 | 0.11507 | 0.11507 | 0.0 | 51.27 Neigh | 0.068383 | 0.068383 | 0.068383 | 0.0 | 30.47 Comm | 0.013874 | 0.013874 | 0.013874 | 0.0 | 6.18 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.04 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.19 Other | | 0.02658 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 308 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344310 -235.44361 -235.44361 54.617917 118.80772 14.042202 31.003827 -235.44361 0 1344400 -235.44369 -235.44369 -1.3446833 -2.3926763 0.26252769 -1.9039014 -235.44369 0 1344500 -235.44369 -235.44369 -0.18784858 -0.042397711 -0.09552418 -0.42562386 -235.44369 0 1344600 -235.44369 -235.44369 -0.016643736 -0.0066404449 -0.012193119 -0.031097644 -235.44369 0 1344692 -235.44369 -235.44369 -0.0041952227 -0.0032280948 -0.0061607447 -0.0031968286 -235.44369 0 Loop time of 0.139633 on 1 procs for 382 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 = -235.44361039 -235.443693015 -235.443693015 Force two-norm initial, final = 0.264811 1.73146e-05 Force max component initial, final = 0.254459 1.32004e-05 Final line search alpha, max atom move = 1 1.32004e-05 Iterations, force evaluations = 382 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10245 | 0.10245 | 0.10245 | 0.0 | 73.37 Neigh | 0.0075874 | 0.0075874 | 0.0075874 | 0.0 | 5.43 Comm | 0.0068648 | 0.0068648 | 0.0068648 | 0.0 | 4.92 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.04 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.30 Other | | 0.02225 | | | 15.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344692 -235.45753 -235.45753 19.70932 73.852173 -4.3896886 -10.334524 -235.45753 0 1344700 -235.4576 -235.4576 -48.110576 -63.27451 -62.499432 -18.557786 -235.4576 0 1344800 -235.45763 -235.45763 0.0023016511 -0.0034688623 -0.0046274636 0.015001279 -235.45763 0 1344900 -235.45763 -235.45763 -0.0031907641 -0.0059798108 -0.0093283312 0.0057358496 -235.45763 0 1345000 -235.45763 -235.45763 -0.0048972025 -0.0097708763 0.0019776531 -0.0068983845 -235.45763 0 1345100 -235.45763 -235.45763 4.318809e-05 0.00051534434 9.8987321e-05 -0.00048476739 -235.45763 0 1345200 -235.45763 -235.45763 -6.0350306e-07 -3.4704046e-06 -2.8878305e-06 4.5477259e-06 -235.45763 0 1345300 -235.45763 -235.45763 1.3165247e-08 -2.9278717e-07 5.433199e-07 -2.1103699e-07 -235.45763 0 1345354 -235.45763 -235.45763 1.3845029e-09 3.8718866e-09 -1.1918262e-09 1.4734483e-09 -235.45763 0 Loop time of 0.422799 on 1 procs for 662 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.457529278 -235.457626205 -235.457626205 Force two-norm initial, final = 0.160966 1.81093e-11 Force max component initial, final = 0.158193 8.29063e-12 Final line search alpha, max atom move = 1 8.29063e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26884 | 0.26884 | 0.26884 | 0.0 | 63.59 Neigh | 0.00353 | 0.00353 | 0.00353 | 0.0 | 0.83 Comm | 0.025203 | 0.025203 | 0.025203 | 0.0 | 5.96 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.14 Other | | 0.1245 | | | 29.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345354 -235.46496 -235.46496 -31.645605 13.418366 -30.8732 -77.481982 -235.46496 0 1345400 -235.46543 -235.46543 2.41152 1.9985525 2.0560698 3.1799377 -235.46543 0 1345500 -235.46547 -235.46547 -0.085319483 -0.091298159 -0.22490751 0.060247217 -235.46547 0 1345600 -235.46547 -235.46547 -0.19923326 -0.39180559 -0.20709051 0.0011963337 -235.46547 0 1345700 -235.46547 -235.46547 -0.06217322 -0.10366766 -0.1140077 0.031155701 -235.46547 0 1345800 -235.46547 -235.46547 0.01179706 0.011414649 0.010055679 0.013920851 -235.46547 0 1345900 -235.46547 -235.46547 -0.0014215559 -0.0015094866 -0.0016819547 -0.0010732264 -235.46547 0 1345994 -235.46547 -235.46547 -0.00033318733 -0.00042404036 -0.00048367704 -9.1844585e-05 -235.46547 0 Loop time of 0.423664 on 1 procs for 640 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.464962187 -235.465470272 -235.465470272 Force two-norm initial, final = 0.185582 1.39319e-06 Force max component initial, final = 0.165976 1.03607e-06 Final line search alpha, max atom move = 1 1.03607e-06 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28646 | 0.28646 | 0.28646 | 0.0 | 67.62 Neigh | 0.061464 | 0.061464 | 0.061464 | 0.0 | 14.51 Comm | 0.011726 | 0.011726 | 0.011726 | 0.0 | 2.77 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.13 Other | | 0.06338 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 140 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345994 -235.4692 -235.4692 -63.429855 -21.161478 -52.7749 -116.35319 -235.4692 0 1346000 -235.46952 -235.46952 -20.029596 -23.129666 79.807308 -116.76643 -235.46952 0 1346100 -235.46991 -235.46991 -5.5870425 -12.599973 -12.254298 8.0931434 -235.46991 0 1346200 -235.47 -235.47 2.0401663 4.9342631 4.8018577 -3.6156218 -235.47 0 1346300 -235.47003 -235.47003 -5.8134515 -5.5467126 -5.5525493 -6.3410925 -235.47003 0 1346400 -235.47013 -235.47013 -3.7544195 -0.85310963 -1.1840135 -9.2261353 -235.47013 0 1346500 -235.47014 -235.47014 -0.0036319074 0.044774679 -0.060025341 0.0043549395 -235.47014 0 1346600 -235.47014 -235.47014 -0.05494511 -0.14302929 -0.027505614 0.0056995708 -235.47014 0 1346700 -235.47014 -235.47014 -0.0032643801 0.00066461206 0.001561111 -0.012018863 -235.47014 0 1346744 -235.47014 -235.47014 0.012080169 0.011024575 0.0093419707 0.015873963 -235.47014 0 Loop time of 0.773187 on 1 procs for 750 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.469203669 -235.470140079 -235.470140079 Force two-norm initial, final = 0.282479 4.68431e-05 Force max component initial, final = 0.249225 3.40086e-05 Final line search alpha, max atom move = 1 3.40086e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38439 | 0.38439 | 0.38439 | 0.0 | 49.71 Neigh | 0.26328 | 0.26328 | 0.26328 | 0.0 | 34.05 Comm | 0.025609 | 0.025609 | 0.025609 | 0.0 | 3.31 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.09 Other | | 0.09912 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 743 Dangerous builds = 711 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346744 -235.46857 -235.46857 -32.227886 1.4494719 -57.944107 -40.189023 -235.46857 0 1346800 -235.46864 -235.46864 -0.50404458 -0.16734505 -0.43954996 -0.90523873 -235.46864 0 1346900 -235.46864 -235.46864 -0.69606391 -1.2685535 -0.81998448 0.00034625453 -235.46864 0 1347000 -235.46864 -235.46864 0.026112313 0.024215223 0.01992684 0.034194876 -235.46864 0 1347100 -235.46864 -235.46864 -0.0071319163 -0.011603077 -0.0039801349 -0.0058125371 -235.46864 0 1347200 -235.46864 -235.46864 0.0010877992 0.001070042 0.0011798091 0.0010135465 -235.46864 0 1347300 -235.46864 -235.46864 0.00050561184 0.00036451135 0.00063958766 0.00051273652 -235.46864 0 1347356 -235.46864 -235.46864 1.9916365e-05 2.6142847e-05 5.7423469e-07 3.3032013e-05 -235.46864 0 Loop time of 0.40443 on 1 procs for 612 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.468570157 -235.468639956 -235.468639956 Force two-norm initial, final = 0.151545 1.13325e-07 Force max component initial, final = 0.124096 7.07415e-08 Final line search alpha, max atom move = 1 7.07415e-08 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2661 | 0.2661 | 0.2661 | 0.0 | 65.80 Neigh | 0.039589 | 0.039589 | 0.039589 | 0.0 | 9.79 Comm | 0.02361 | 0.02361 | 0.02361 | 0.0 | 5.84 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.14 Other | | 0.07445 | | | 18.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347356 -235.45474 -235.45474 19.458988 28.13372 -51.981804 82.225048 -235.45474 0 1347400 -235.45513 -235.45513 -19.008098 -17.642566 -16.778427 -22.603303 -235.45513 0 1347500 -235.45527 -235.45527 -4.8080489 -8.3508339 -10.70453 4.6312175 -235.45527 0 1347600 -235.45531 -235.45531 2.2298891 3.3307623 4.0751007 -0.7161957 -235.45531 0 1347700 -235.45532 -235.45532 -2.8919871 -2.4891864 -2.2441209 -3.9426539 -235.45532 0 1347800 -235.45535 -235.45535 0.17204004 0.1958149 0.15867677 0.16162845 -235.45535 0 1347900 -235.45535 -235.45535 -0.13930438 -0.22077314 0.60448832 -0.80162833 -235.45535 0 1348000 -235.45535 -235.45535 -0.043236052 -0.057854809 -0.036025482 -0.035827865 -235.45535 0 1348100 -235.45535 -235.45535 0.022454108 0.019571656 0.024204376 0.023586293 -235.45535 0 1348200 -235.45535 -235.45535 -0.00030168523 0.0015891279 -0.0015311277 -0.0009630559 -235.45535 0 1348300 -235.45535 -235.45535 -0.0014128285 -0.00094438346 -0.006923932 0.0036298301 -235.45535 0 1348400 -235.45535 -235.45535 -0.0026845512 -0.0023972017 -0.0031221332 -0.0025343189 -235.45535 0 1348414 -235.45535 -235.45535 0.0059062005 0.0045142045 0.0054756995 0.0077286975 -235.45535 0 Loop time of 0.95792 on 1 procs for 1058 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.454744432 -235.455353691 -235.455353691 Force two-norm initial, final = 0.22297 2.2479e-05 Force max component initial, final = 0.176085 1.65462e-05 Final line search alpha, max atom move = 1 1.65462e-05 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53807 | 0.53807 | 0.53807 | 0.0 | 56.17 Neigh | 0.24858 | 0.24858 | 0.24858 | 0.0 | 25.95 Comm | 0.072171 | 0.072171 | 0.072171 | 0.0 | 7.53 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.021085 | 0.021085 | 0.021085 | 0.0 | 2.20 Other | | 0.07782 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 630 Dangerous builds = 555 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348414 -235.42818 -235.42818 68.332185 47.369458 -32.965367 190.59246 -235.42818 0 1348500 -235.43032 -235.43032 -27.057417 -26.357365 -26.115057 -28.69983 -235.43032 0 1348600 -235.43035 -235.43035 -2.8863469 -3.0970376 -3.3449144 -2.2170887 -235.43035 0 1348700 -235.43037 -235.43037 -5.2842337 -4.6895149 -6.3640094 -4.7991769 -235.43037 0 1348800 -235.43037 -235.43037 -1.9438421 -1.7125816 -1.4855377 -2.6334069 -235.43037 0 1348900 -235.43038 -235.43038 -0.0024282611 -0.0023462195 -0.0028736026 -0.0020649611 -235.43038 0 1348906 -235.43038 -235.43038 -0.010590316 -0.011155047 -0.0077127113 -0.01290319 -235.43038 0 Loop time of 0.350595 on 1 procs for 492 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.428180351 -235.430375285 -235.430375285 Force two-norm initial, final = 0.438704 4.01578e-05 Force max component initial, final = 0.408163 2.76204e-05 Final line search alpha, max atom move = 1 2.76204e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13496 | 0.13496 | 0.13496 | 0.0 | 38.49 Neigh | 0.11055 | 0.11055 | 0.11055 | 0.0 | 31.53 Comm | 0.04427 | 0.04427 | 0.04427 | 0.0 | 12.63 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.15 Other | | 0.06023 | | | 17.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 328 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348906 -235.39257 -235.39257 111.37907 69.562866 0.35563068 264.2187 -235.39257 0 1349000 -235.39533 -235.39533 -12.644011 -11.759985 -11.047085 -15.124963 -235.39533 0 1349100 -235.39542 -235.39542 -5.230431 -8.1058211 -11.859349 4.2738769 -235.39542 0 1349200 -235.39546 -235.39546 3.5374356 4.5211735 5.8237503 0.26738297 -235.39546 0 1349300 -235.3955 -235.3955 -6.1444275 -5.7181946 -5.3843987 -7.3306893 -235.3955 0 1349400 -235.39552 -235.39552 -2.6183323 -4.2093089 -6.254124 2.6084361 -235.39552 0 1349500 -235.39554 -235.39554 2.2665814 2.9777227 3.9093064 -0.087285083 -235.39554 0 1349600 -235.39555 -235.39555 -3.933002 -3.580254 -3.2699296 -4.9488224 -235.39555 0 1349700 -235.39556 -235.39556 -1.6190923 -2.7068297 -4.0930272 1.94258 -235.39556 0 1349800 -235.39557 -235.39557 2.355204 2.8556005 3.5322731 0.67773851 -235.39557 0 1349900 -235.39558 -235.39558 -2.8431121 -2.4613783 -2.0836365 -3.9843215 -235.39558 0 1350000 -235.39559 -235.39559 1.0271216 0.37618979 -0.38914607 3.0943211 -235.39559 0 1350100 -235.39568 -235.39568 1.6567141 -0.88304309 -3.7249184 9.5781036 -235.39568 0 1350200 -235.39569 -235.39569 -1.4581803 -1.4699785 -1.4213147 -1.4832476 -235.39569 0 1350300 -235.39569 -235.39569 -0.2034949 -0.75932137 0.45788345 -0.3090468 -235.39569 0 1350400 -235.39569 -235.39569 0.003306399 -0.026606855 0.043318735 -0.0067926828 -235.39569 0 1350500 -235.39569 -235.39569 -0.017888287 -0.016763531 -0.026018285 -0.010883044 -235.39569 0 1350600 -235.39569 -235.39569 -0.011256287 -0.0032694667 0.00072452315 -0.031223918 -235.39569 0 1350700 -235.39569 -235.39569 -0.0019621743 -0.0052632814 -0.0029004451 0.0022772037 -235.39569 0 1350800 -235.39569 -235.39569 -0.0014195332 0.0011613681 -0.00563512 0.00021515213 -235.39569 0 1350900 -235.39569 -235.39569 -0.0021475131 -0.0013896281 -0.0031571824 -0.0018957289 -235.39569 0 1351000 -235.39569 -235.39569 -0.002082147 -0.0024447082 -0.00032254962 -0.0034791833 -235.39569 0 1351100 -235.39569 -235.39569 -0.0029014733 -0.0018292814 -0.0025748623 -0.0043002762 -235.39569 0 1351141 -235.39569 -235.39569 -4.9284831e-06 2.2488769e-05 -4.2407872e-05 5.1336542e-06 -235.39569 0 Loop time of 1.9546 on 1 procs for 2235 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.392572321 -235.395688912 -235.395688912 Force two-norm initial, final = 0.598796 2.46925e-07 Force max component initial, final = 0.565897 9.08804e-08 Final line search alpha, max atom move = 0.5 4.54402e-08 Iterations, force evaluations = 2235 4469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90037 | 0.90037 | 0.90037 | 0.0 | 46.06 Neigh | 0.72819 | 0.72819 | 0.72819 | 0.0 | 37.26 Comm | 0.095401 | 0.095401 | 0.095401 | 0.0 | 4.88 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.02 Modify | 0.012599 | 0.012599 | 0.012599 | 0.0 | 0.64 Other | | 0.2176 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1938 Dangerous builds = 1729 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351141 -235.34904 -235.34904 155.10191 84.583486 54.821401 325.90084 -235.34904 0 1351200 -235.35198 -235.35198 10.362972 13.191623 16.716277 1.1810162 -235.35198 0 1351300 -235.35218 -235.35218 -13.477966 -12.509725 -11.851034 -16.073139 -235.35218 0 1351400 -235.35228 -235.35228 -5.8137923 -9.141003 -13.244719 4.9443452 -235.35228 0 1351500 -235.35236 -235.35236 -1.1739983 0.52169082 2.42632 -6.4700058 -235.35236 0 1351600 -235.35241 -235.35241 4.1437243 2.5007649 0.71529779 9.2151103 -235.35241 0 1351700 -235.35244 -235.35244 -6.5196398 -7.4475154 -8.7519821 -3.3594218 -235.35244 0 1351800 -235.35246 -235.35246 -2.3984274 -1.2741344 -0.066379978 -5.8547678 -235.35246 0 1351900 -235.35248 -235.35248 3.2470543 2.2399545 1.1744234 6.3267851 -235.35248 0 1352000 -235.35249 -235.35249 -4.4783856 -5.0617561 -5.8935075 -2.4798932 -235.35249 0 1352100 -235.3525 -235.3525 -1.7907392 -0.86250154 0.14108346 -4.6507995 -235.3525 0 1352200 -235.35251 -235.35251 2.8275553 2.0803157 1.3071434 5.0952069 -235.35251 0 1352300 -235.35252 -235.35252 -3.2571251 -3.7489267 -4.4305446 -1.5919039 -235.35252 0 1352400 -235.35253 -235.35253 -1.1968369 -0.36791707 0.54172481 -3.7643183 -235.35253 0 1352500 -235.35254 -235.35254 2.4347828 1.7829096 1.1098872 4.4115517 -235.35254 0 1352600 -235.35255 -235.35255 -2.2929346 -2.6823826 -3.2118934 -0.98452791 -235.35255 0 1352700 -235.35261 -235.35261 -0.26353981 -0.63474196 -1.1168583 0.96098079 -235.35261 0 1352800 -235.35266 -235.35266 1.8012322 -2.9862854 3.667871 4.722111 -235.35266 0 1352900 -235.35266 -235.35266 -0.58938872 -1.6044661 0.032099028 -0.19579912 -235.35266 0 1353000 -235.35266 -235.35266 -0.011816749 -0.0082984636 -0.011594684 -0.015557098 -235.35266 0 1353100 -235.35266 -235.35266 -0.0063821237 -0.0095381101 -0.008926415 -0.00068184622 -235.35266 0 1353200 -235.35266 -235.35266 -0.008887354 -0.013136331 -0.010585068 -0.0029406627 -235.35266 0 1353300 -235.35266 -235.35266 0.00018698685 0.00011865608 0.00022946053 0.00021284395 -235.35266 0 1353400 -235.35266 -235.35266 2.1979458e-08 1.3827767e-08 -2.0619619e-09 5.417257e-08 -235.35266 0 1353462 -235.35266 -235.35266 1.9797109e-09 -2.9267444e-09 3.0449748e-09 5.8209023e-09 -235.35266 0 Loop time of 2.03792 on 1 procs for 2321 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.349043814 -235.352664334 -235.352664334 Force two-norm initial, final = 0.743434 2.81662e-11 Force max component initial, final = 0.698143 1.24656e-11 Final line search alpha, max atom move = 1 1.24656e-11 Iterations, force evaluations = 2321 4642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79152 | 0.79152 | 0.79152 | 0.0 | 38.84 Neigh | 0.85258 | 0.85258 | 0.85258 | 0.0 | 41.84 Comm | 0.13636 | 0.13636 | 0.13636 | 0.0 | 6.69 Output | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.02 Modify | 0.0025446 | 0.0025446 | 0.0025446 | 0.0 | 0.12 Other | | 0.2544 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 2650 Dangerous builds = 2366 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353462 -235.29883 -235.29883 184.94976 68.792374 107.05987 378.99704 -235.29883 0 1353500 -235.30272 -235.30272 4.728637 6.6690487 6.6109859 0.90587646 -235.30272 0 1353600 -235.30278 -235.30278 -8.8157918 -8.1269895 -7.7496806 -10.570705 -235.30278 0 1353700 -235.30283 -235.30283 -4.1806872 -6.9022965 -9.3032719 3.6635069 -235.30283 0 1353800 -235.30287 -235.30287 3.2123802 4.300537 5.2823295 0.054273996 -235.30287 0 1353900 -235.30302 -235.30302 -1.8521843 -3.2284873 -4.4337637 2.1056982 -235.30302 0 1354000 -235.30303 -235.30303 2.3542353 2.9657264 3.5443927 0.55258675 -235.30303 0 1354100 -235.30304 -235.30304 -2.8380661 -2.3877206 -2.0672524 -4.0592252 -235.30304 0 1354200 -235.30311 -235.30311 -19.994321 -19.154804 -7.104288 -33.72387 -235.30311 0 1354300 -235.30316 -235.30316 0.62943129 2.9182319 -7.423807 6.3938689 -235.30316 0 1354400 -235.30317 -235.30317 0.13893324 1.7763789 -0.41013473 -0.9494445 -235.30317 0 1354500 -235.30317 -235.30317 -0.023183428 0.071207448 -0.005910856 -0.13484688 -235.30317 0 1354600 -235.30317 -235.30317 0.010513863 -0.016181769 0.020682926 0.027040432 -235.30317 0 1354700 -235.30317 -235.30317 -0.0015573241 -0.0013144453 -0.0018054542 -0.0015520727 -235.30317 0 1354800 -235.30317 -235.30317 -0.00048552921 -0.00045742918 -0.00076087819 -0.00023828028 -235.30317 0 1354892 -235.30317 -235.30317 9.6155472e-07 2.2134268e-06 5.3190563e-07 1.3933175e-07 -235.30317 0 Loop time of 1.13162 on 1 procs for 1430 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.298830082 -235.303168609 -235.303168609 Force two-norm initial, final = 0.86924 6.78794e-08 Force max component initial, final = 0.812122 1.7918e-08 Final line search alpha, max atom move = 0.5 8.959e-09 Iterations, force evaluations = 1430 2860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43119 | 0.43119 | 0.43119 | 0.0 | 38.10 Neigh | 0.48315 | 0.48315 | 0.48315 | 0.0 | 42.70 Comm | 0.081391 | 0.081391 | 0.081391 | 0.0 | 7.19 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.02 Modify | 0.0013492 | 0.0013492 | 0.0013492 | 0.0 | 0.12 Other | | 0.1343 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1287 Dangerous builds = 1131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354892 -235.24751 -235.24751 238.87797 97.496802 157.02212 462.115 -235.24751 0 1354900 -235.25298 -235.25298 -31.833353 -45.270948 -12.888143 -37.340968 -235.25298 0 1355000 -235.25351 -235.25351 -7.9612021 -14.042256 -17.038922 7.1975711 -235.25351 0 1355100 -235.25364 -235.25364 5.8414891 8.2474801 9.4316211 -0.15463392 -235.25364 0 1355200 -235.25373 -235.25373 -10.634377 -9.7179147 -9.4685929 -12.716624 -235.25373 0 1355300 -235.25415 -235.25415 -1.8486355 -1.2593886 -1.0504676 -3.2360504 -235.25415 0 1355400 -235.25427 -235.25427 -20.010634 -21.901136 -22.444119 -15.686646 -235.25427 0 1355500 -235.2543 -235.2543 -1.2071572 -0.2560569 0.23715503 -3.6025698 -235.2543 0 1355600 -235.25431 -235.25431 -0.078390805 -0.58485534 0.3790239 -0.029340974 -235.25431 0 1355700 -235.25431 -235.25431 -0.02825238 -0.085145596 -0.21669365 0.21708211 -235.25431 0 1355800 -235.25431 -235.25431 -0.047080063 -0.028650808 0.0035405656 -0.11612995 -235.25431 0 1355900 -235.25431 -235.25431 -0.0055430312 -0.006754595 -0.0013549673 -0.0085195312 -235.25431 0 1356000 -235.25431 -235.25431 -0.0061443048 -0.013766478 -0.0056493151 0.00098287894 -235.25431 0 1356100 -235.25431 -235.25431 -0.001210255 -0.0012903383 -0.0013652351 -0.00097519154 -235.25431 0 1356200 -235.25431 -235.25431 -4.9300426e-05 1.0406727e-05 -4.0874357e-05 -0.00011743365 -235.25431 0 1356236 -235.25431 -235.25431 -6.6340128e-08 -1.7197728e-07 7.7873355e-07 -8.0577666e-07 -235.25431 0 Loop time of 1.22311 on 1 procs for 1344 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.247510198 -235.254306126 -235.254306126 Force two-norm initial, final = 1.08163 4.71751e-09 Force max component initial, final = 0.990564 1.72678e-09 Final line search alpha, max atom move = 1 1.72678e-09 Iterations, force evaluations = 1344 2687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71075 | 0.71075 | 0.71075 | 0.0 | 58.11 Neigh | 0.31881 | 0.31881 | 0.31881 | 0.0 | 26.07 Comm | 0.061278 | 0.061278 | 0.061278 | 0.0 | 5.01 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.10 Other | | 0.1308 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 846 Dangerous builds = 724 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356236 -235.20901 -235.20901 298.64074 147.90377 208.02617 539.99227 -235.20901 0 1356300 -235.21685 -235.21685 -9.849942 -3.188212 -2.2247461 -24.136868 -235.21685 0 1356400 -235.21709 -235.21709 10.325901 5.0982658 4.2491288 21.630309 -235.21709 0 1356500 -235.21724 -235.21724 -14.535143 -17.711888 -18.444096 -7.4494448 -235.21724 0 1356600 -235.21747 -235.21747 -7.185825 -3.7816325 -3.2668314 -14.509011 -235.21747 0 1356700 -235.21786 -235.21786 2.8027685 1.7204541 1.5615655 5.126286 -235.21786 0 1356800 -235.21787 -235.21787 -3.0356366 -3.796864 -3.9641851 -1.3458606 -235.21787 0 1356900 -235.21787 -235.21787 -1.0591496 0.16458157 0.36052006 -3.7025505 -235.21787 0 1357000 -235.21797 -235.21797 -1.5277444 -1.9865813 -2.0819958 -0.51465615 -235.21797 0 1357100 -235.21805 -235.21805 -2.2025593 -1.9047037 -2.2055529 -2.4974214 -235.21805 0 1357200 -235.21806 -235.21806 0.18045821 0.31614384 0.18248984 0.042740953 -235.21806 0 1357300 -235.21806 -235.21806 1.0572173 1.5578723 0.36032918 1.2534505 -235.21806 0 1357400 -235.21806 -235.21806 -0.016257769 -0.019629848 -0.031125633 0.0019821731 -235.21806 0 1357500 -235.21806 -235.21806 -0.090750674 -0.089142699 -0.067741911 -0.11536741 -235.21806 0 1357503 -235.21806 -235.21806 0.013440942 0.0072371587 0.005874098 0.02721157 -235.21806 0 Loop time of 1.34184 on 1 procs for 1267 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.209012234 -235.218064819 -235.218064819 Force two-norm initial, final = 1.2966 8.97494e-05 Force max component initial, final = 1.15805 5.83428e-05 Final line search alpha, max atom move = 1 5.83428e-05 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55142 | 0.55142 | 0.55142 | 0.0 | 41.09 Neigh | 0.52103 | 0.52103 | 0.52103 | 0.0 | 38.83 Comm | 0.15072 | 0.15072 | 0.15072 | 0.0 | 11.23 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.016546 | 0.016546 | 0.016546 | 0.0 | 1.23 Other | | 0.1019 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1347 Dangerous builds = 1181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357503 -235.18989 -235.18989 313.47687 191.33067 220.97138 528.12856 -235.18989 0 1357600 -235.19639 -235.19639 -21.057995 -18.954244 -19.006374 -25.213367 -235.19639 0 1357700 -235.19663 -235.19663 -7.1726518 -14.56475 -15.19969 8.2464848 -235.19663 0 1357800 -235.19678 -235.19678 5.9384415 9.3686475 9.6820499 -1.2353728 -235.19678 0 1357900 -235.19688 -235.19688 -11.186554 -10.043833 -10.066419 -13.449412 -235.19688 0 1358000 -235.19695 -235.19695 -4.3250295 -8.7586252 -9.1758401 4.9593767 -235.19695 0 1358100 -235.19701 -235.19701 3.84452 6.1104878 6.3277096 -0.90463748 -235.19701 0 1358200 -235.19706 -235.19706 -7.8017197 -6.9858318 -7.0000373 -9.41929 -235.19706 0 1358300 -235.19709 -235.19709 -3.0983387 -6.3162405 -6.6167467 3.6379711 -235.19709 0 1358400 -235.19713 -235.19713 2.8839317 4.6219106 4.7879883 -0.75810385 -235.19713 0 1358500 -235.19715 -235.19715 -6.0823465 -5.4342538 -5.4454481 -7.3673376 -235.19715 0 1358600 -235.19718 -235.19718 -2.323234 -4.8341417 -5.0622086 2.9266483 -235.19718 0 1358700 -235.1972 -235.1972 2.4129098 3.9036163 4.0435939 -0.70848082 -235.1972 0 1358800 -235.19722 -235.19722 -4.9190982 -4.3076629 -4.3109142 -6.1387176 -235.19722 0 1358900 -235.19723 -235.19723 -2.004066 -4.0973577 -4.2848975 2.3700572 -235.19723 0 1359000 -235.19725 -235.19725 2.4282605 3.6200991 3.7361072 -0.071424754 -235.19725 0 1359100 -235.19726 -235.19726 -4.1402574 -3.5618075 -3.5598539 -5.2991108 -235.19726 0 1359200 -235.19727 -235.19727 -1.8334686 -3.6841316 -3.8499176 2.0336434 -235.19727 0 1359300 -235.19728 -235.19728 2.427029 3.4041444 3.5040545 0.37288819 -235.19728 0 1359400 -235.1973 -235.1973 -3.4619202 -2.9106165 -2.9035537 -4.5715904 -235.1973 0 1359500 -235.19731 -235.19731 -1.5450551 -3.2145779 -3.3633592 1.9427717 -235.19731 0 1359600 -235.19731 -235.19731 2.5753729 3.3926957 3.4821708 0.85125212 -235.19731 0 1359700 -235.19732 -235.19732 -3.023955 -2.4434851 -2.4290547 -4.1993253 -235.19732 0 1359800 -235.19733 -235.19733 -1.4358254 -2.922683 -3.0563548 1.6715617 -235.19733 0 1359900 -235.19734 -235.19734 2.812469 3.4833924 3.5641677 1.389847 -235.19734 0 1360000 -235.19735 -235.19735 -2.8156502 -2.158183 -2.1352632 -4.1535044 -235.19735 0 1360100 -235.19735 -235.19735 -1.4431312 -2.7588208 -2.8791162 1.3085434 -235.19735 0 1360200 -235.19736 -235.19736 3.1686589 3.5878181 3.6525209 2.2656376 -235.19736 0 1360300 -235.19751 -235.19751 0.55770203 0.78152932 0.79364214 0.09793462 -235.19751 0 1360400 -235.19752 -235.19752 2.3746582 1.4383262 1.4198068 4.2658416 -235.19752 0 1360500 -235.19752 -235.19752 -0.24208584 0.26690887 -0.61881656 -0.37434984 -235.19752 0 1360600 -235.19752 -235.19752 -0.0074903297 -0.013751789 -0.0060789939 -0.002640206 -235.19752 0 1360700 -235.19752 -235.19752 0.0063038148 0.030811574 -0.0016674037 -0.010232726 -235.19752 0 1360800 -235.19752 -235.19752 0.00033431577 0.0010188438 0.00066337397 -0.00067927044 -235.19752 0 1360900 -235.19752 -235.19752 0.00045975447 0.00021801481 0.00048693925 0.00067430934 -235.19752 0 1361000 -235.19752 -235.19752 8.413351e-05 6.3533463e-05 6.5839993e-05 0.00012302707 -235.19752 0 1361032 -235.19752 -235.19752 5.9297725e-08 2.3431852e-07 3.1652714e-07 -3.7295248e-07 -235.19752 0 Loop time of 3.71023 on 1 procs for 3529 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.189886762 -235.197520829 -235.197520829 Force two-norm initial, final = 1.30764 2.39704e-08 Force max component initial, final = 1.13323 5.25344e-09 Final line search alpha, max atom move = 0.5 2.62672e-09 Iterations, force evaluations = 3529 7057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.629 | 1.629 | 1.629 | 0.0 | 43.91 Neigh | 1.5058 | 1.5058 | 1.5058 | 0.0 | 40.58 Comm | 0.21641 | 0.21641 | 0.21641 | 0.0 | 5.83 Output | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.02 Modify | 0.003231 | 0.003231 | 0.003231 | 0.0 | 0.09 Other | | 0.3552 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 4620 Dangerous builds = 4138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361032 -235.19464 -235.19464 78.916561 65.073688 48.217251 123.45874 -235.19464 0 1361100 -235.19502 -235.19502 -6.3422429 -7.7082084 -8.0016946 -3.3168255 -235.19502 0 1361200 -235.19504 -235.19504 -2.1399591 -0.5704233 -0.36892436 -5.4805295 -235.19504 0 1361300 -235.19505 -235.19505 2.8179453 1.7766079 1.6474517 5.0297762 -235.19505 0 1361400 -235.19508 -235.19508 -4.736505 -5.4572059 -5.6291133 -3.1231957 -235.19508 0 1361500 -235.1951 -235.1951 0.22371577 0.27433168 0.26434896 0.13246667 -235.1951 0 1361600 -235.1951 -235.1951 0.010331155 0.017782955 -0.05782079 0.0710313 -235.1951 0 1361700 -235.1951 -235.1951 -0.15147376 -0.21146598 -0.21150004 -0.031455283 -235.1951 0 1361800 -235.1951 -235.1951 -0.00025848978 -3.225121e-05 7.2835644e-05 -0.00081605377 -235.1951 0 1361900 -235.1951 -235.1951 -0.00042465815 -0.00046299545 -0.00045315559 -0.00035782342 -235.1951 0 1362000 -235.1951 -235.1951 1.5693402e-06 -5.7215854e-06 -1.3047714e-05 2.347732e-05 -235.1951 0 1362100 -235.1951 -235.1951 2.8415058e-06 1.1851861e-05 -3.363872e-06 3.652878e-08 -235.1951 0 1362200 -235.1951 -235.1951 1.5330038e-06 2.9648662e-06 9.9167371e-07 6.4247156e-07 -235.1951 0 1362300 -235.1951 -235.1951 1.3218846e-07 1.55854e-07 3.4139425e-08 2.0657194e-07 -235.1951 0 1362400 -235.1951 -235.1951 6.9845037e-09 2.8235004e-08 -1.5172817e-09 -5.7642113e-09 -235.1951 0 1362426 -235.1951 -235.1951 1.9806934e-09 2.8055423e-09 1.6233285e-09 1.5132094e-09 -235.1951 0 Loop time of 1.17905 on 1 procs for 1394 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194639214 -235.195103029 -235.195103029 Force two-norm initial, final = 0.319839 2.36913e-11 Force max component initial, final = 0.265049 6.02342e-12 Final line search alpha, max atom move = 1 6.02342e-12 Iterations, force evaluations = 1394 2787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64754 | 0.64754 | 0.64754 | 0.0 | 54.92 Neigh | 0.27586 | 0.27586 | 0.27586 | 0.0 | 23.40 Comm | 0.078296 | 0.078296 | 0.078296 | 0.0 | 6.64 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.10 Other | | 0.1759 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 680 Dangerous builds = 601 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362426 -235.1901 -235.1901 319.00383 225.23177 244.29529 487.48444 -235.1901 0 1362500 -235.19451 -235.19451 -12.403449 -9.1838448 -8.585581 -19.440923 -235.19451 0 1362600 -235.19466 -235.19466 0.99979171 2.1144809 2.2888763 -1.4039821 -235.19466 0 1362700 -235.1947 -235.1947 17.874503 13.303347 12.685827 27.634336 -235.1947 0 1362800 -235.19471 -235.19471 -0.71136308 0.017951736 -0.23764525 -1.9143957 -235.19471 0 1362900 -235.19472 -235.19472 0.10770319 0.061083245 0.34307906 -0.08105274 -235.19472 0 1363000 -235.19472 -235.19472 0.002794346 0.0054079732 0.0035768852 -0.00060182019 -235.19472 0 1363100 -235.19472 -235.19472 0.00018926997 0.00030710344 0.00027204386 -1.1337381e-05 -235.19472 0 1363146 -235.19472 -235.19472 -1.3639045e-05 -1.5021901e-05 1.8728677e-06 -2.7768101e-05 -235.19472 0 Loop time of 0.575565 on 1 procs for 720 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.190098911 -235.194715139 -235.194715139 Force two-norm initial, final = 1.2754 3.66774e-07 Force max component initial, final = 1.0467 9.46619e-08 Final line search alpha, max atom move = 0.5 4.7331e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35706 | 0.35706 | 0.35706 | 0.0 | 62.04 Neigh | 0.095796 | 0.095796 | 0.095796 | 0.0 | 16.64 Comm | 0.040997 | 0.040997 | 0.040997 | 0.0 | 7.12 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.11 Other | | 0.08097 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 320 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363146 -235.19475 -235.19475 278.81088 207.42938 233.67811 395.32516 -235.19475 0 1363200 -235.19688 -235.19688 -4.1660299 -8.6685177 -9.0338925 5.2043206 -235.19688 0 1363300 -235.19693 -235.19693 3.149966 4.9477137 5.1046294 -0.60244492 -235.19693 0 1363400 -235.19695 -235.19695 -5.7068288 -5.1092624 -5.0888427 -6.9223814 -235.19695 0 1363500 -235.19698 -235.19698 -2.5853798 -10.187565 -10.816281 13.247707 -235.19698 0 1363600 -235.19713 -235.19713 0.76872773 4.6413281 0.42164488 -2.7567898 -235.19713 0 1363700 -235.19715 -235.19715 -0.054296954 -0.016376062 -0.012822223 -0.13369258 -235.19715 0 1363800 -235.19716 -235.19716 0.10698895 -0.028514916 0.47813996 -0.1286582 -235.19716 0 1363900 -235.19716 -235.19716 0.09127212 0.084361475 0.061432953 0.12802193 -235.19716 0 1364000 -235.19716 -235.19716 0.012727952 0.023129006 0.01735916 -0.0023043106 -235.19716 0 1364100 -235.19716 -235.19716 0.0071087837 0.014677383 0.019256641 -0.012607672 -235.19716 0 1364200 -235.19716 -235.19716 0.0070730665 -0.14337078 0.03250645 0.13208353 -235.19716 0 1364300 -235.19716 -235.19716 0.0093932158 0.028664802 -0.0040009505 0.0035157964 -235.19716 0 1364400 -235.19716 -235.19716 0.0027990613 0.0027814073 0.0063839626 -0.00076818594 -235.19716 0 1364500 -235.19716 -235.19716 0.0043125085 0.00035660479 0.0049753015 0.0076056191 -235.19716 0 1364548 -235.19716 -235.19716 0.013102053 0.0029609644 0.02468887 0.011656326 -235.19716 0 Loop time of 1.18626 on 1 procs for 1402 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194749935 -235.197156194 -235.197156194 Force two-norm initial, final = 1.08732 6.28966e-05 Force max component initial, final = 0.849182 5.30458e-05 Final line search alpha, max atom move = 1 5.30458e-05 Iterations, force evaluations = 1402 2804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66752 | 0.66752 | 0.66752 | 0.0 | 56.27 Neigh | 0.30595 | 0.30595 | 0.30595 | 0.0 | 25.79 Comm | 0.067217 | 0.067217 | 0.067217 | 0.0 | 5.67 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.10 Other | | 0.1441 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 773 Dangerous builds = 681 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364548 -235.19824 -235.19824 269.15593 209.23319 225.93488 372.29971 -235.19824 0 1364600 -235.2001 -235.2001 -8.4273145 -16.196912 -16.830419 7.7453875 -235.2001 0 1364700 -235.20022 -235.20022 1.4422744 1.8686836 1.8892111 0.56892852 -235.20022 0 1364800 -235.20023 -235.20023 -0.03635369 0.16036885 0.14265074 -0.41208066 -235.20023 0 1364900 -235.20024 -235.20024 0.0011685146 0.033002913 0.030408233 -0.059905601 -235.20024 0 1365000 -235.20024 -235.20024 -0.0083292793 -0.0099126593 0.000308782 -0.01538396 -235.20024 0 1365100 -235.20024 -235.20024 -0.048303513 -0.037888744 -0.040868807 -0.066152989 -235.20024 0 1365200 -235.20024 -235.20024 -0.035538018 -0.051625243 -0.044314431 -0.01067438 -235.20024 0 1365203 -235.20024 -235.20024 0.0077466922 -0.0023322962 0.011365871 0.014206501 -235.20024 0 Loop time of 0.480813 on 1 procs for 655 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198236632 -235.20023699 -235.20023699 Force two-norm initial, final = 1.0426 5.62919e-05 Force max component initial, final = 0.800011 3.0531e-05 Final line search alpha, max atom move = 1 3.0531e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34959 | 0.34959 | 0.34959 | 0.0 | 72.71 Neigh | 0.084749 | 0.084749 | 0.084749 | 0.0 | 17.63 Comm | 0.013117 | 0.013117 | 0.013117 | 0.0 | 2.73 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.12 Other | | 0.03268 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 212 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365203 -235.20195 -235.20195 240.72041 192.6135 202.58081 326.96693 -235.20195 0 1365300 -235.20303 -235.20303 -17.225014 -15.659637 -15.647832 -20.367573 -235.20303 0 1365400 -235.20316 -235.20316 -4.7978522 -10.148595 -10.246022 6.00106 -235.20316 0 1365500 -235.20322 -235.20322 3.6239124 5.7612555 5.7994147 -0.68893296 -235.20322 0 1365600 -235.20326 -235.20326 -6.1554522 -5.535522 -5.5313573 -7.3994773 -235.20326 0 1365700 -235.20328 -235.20328 -2.0550164 -4.4750514 -4.5173219 2.8273243 -235.20328 0 1365800 -235.2033 -235.2033 2.5154732 3.6909289 3.7122279 0.14326272 -235.2033 0 1365900 -235.20331 -235.20331 -3.5196322 -2.9847808 -2.9795017 -4.5946142 -235.20331 0 1366000 -235.20332 -235.20332 -1.5043754 -3.1801553 -3.2091192 1.8761483 -235.20332 0 1366100 -235.20333 -235.20333 3.0231218 3.6608047 3.673845 1.7347158 -235.20333 0 1366200 -235.20333 -235.20333 -2.6422905 -1.8959028 -1.8863394 -4.1446293 -235.20333 0 1366300 -235.20339 -235.20339 -0.61376952 -1.1895942 -1.1994006 0.54768624 -235.20339 0 1366400 -235.20341 -235.20341 0.18187316 0.19036628 0.18275509 0.17249813 -235.20341 0 1366500 -235.20341 -235.20341 -0.017957503 0.04992653 -0.068996144 -0.034802896 -235.20341 0 1366600 -235.20341 -235.20341 -0.031684292 0.037367554 -0.079997697 -0.052422733 -235.20341 0 1366700 -235.20341 -235.20341 -0.023831156 -0.036901989 -0.053285389 0.01869391 -235.20341 0 1366800 -235.20341 -235.20341 -0.025924172 -0.048434176 -0.020142031 -0.0091963088 -235.20341 0 1366900 -235.20341 -235.20341 -0.0068332342 -0.013418295 -0.0032593002 -0.0038221077 -235.20341 0 1367000 -235.20341 -235.20341 -0.0021592216 0.011757393 -0.0029396398 -0.015295419 -235.20341 0 1367100 -235.20341 -235.20341 -1.0324405e-05 -0.002303809 4.3453123e-06 0.0022684904 -235.20341 0 1367197 -235.20341 -235.20341 0.0015345392 0.0036126238 0.0010711885 -8.0194652e-05 -235.20341 0 Loop time of 1.97621 on 1 procs for 1994 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201946309 -235.20341469 -235.20341469 Force two-norm initial, final = 0.928384 8.23402e-06 Force max component initial, final = 0.702839 7.76771e-06 Final line search alpha, max atom move = 1 7.76771e-06 Iterations, force evaluations = 1994 3987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86765 | 0.86765 | 0.86765 | 0.0 | 43.90 Neigh | 0.73517 | 0.73517 | 0.73517 | 0.0 | 37.20 Comm | 0.12009 | 0.12009 | 0.12009 | 0.0 | 6.08 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.02 Modify | 0.001725 | 0.001725 | 0.001725 | 0.0 | 0.09 Other | | 0.2513 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1882 Dangerous builds = 1704 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367197 -235.20535 -235.20535 195.99747 160.64037 165.19368 262.15835 -235.20535 0 1367200 -235.2055 -235.2055 -4.5842574 1.4263083 1.5018459 -16.680926 -235.2055 0 1367300 -235.20622 -235.20622 -5.9265151 -6.4470463 -6.4493355 -4.8831636 -235.20622 0 1367400 -235.20625 -235.20625 1.3959458 -0.081630552 3.1243237 1.1451442 -235.20625 0 1367500 -235.20626 -235.20626 0.29257244 0.28584084 0.31894916 0.27292732 -235.20626 0 1367600 -235.20626 -235.20626 0.0076351017 0.0056308361 0.00036735438 0.016907115 -235.20626 0 1367700 -235.20626 -235.20626 0.0041900898 -0.011396301 0.0020884899 0.021878081 -235.20626 0 1367800 -235.20626 -235.20626 0.015367333 0.015952077 0.017659284 0.012490638 -235.20626 0 1367900 -235.20626 -235.20626 8.2186519e-05 0.0004543209 0.00040651903 -0.00061428037 -235.20626 0 1368000 -235.20626 -235.20626 -7.4013819e-08 1.7784995e-07 1.381193e-07 -5.380107e-07 -235.20626 0 1368033 -235.20626 -235.20626 2.0951274e-09 1.6787897e-08 -3.4540576e-08 2.4038061e-08 -235.20626 0 Loop time of 0.470852 on 1 procs for 836 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205347741 -235.206256579 -235.206256579 Force two-norm initial, final = 0.753364 3.39746e-10 Force max component initial, final = 0.563699 9.18741e-11 Final line search alpha, max atom move = 1 9.18741e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35165 | 0.35165 | 0.35165 | 0.0 | 74.68 Neigh | 0.046572 | 0.046572 | 0.046572 | 0.0 | 9.89 Comm | 0.016608 | 0.016608 | 0.016608 | 0.0 | 3.53 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.15 Other | | 0.05515 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 218 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368033 -235.20781 -235.20781 129.77334 108.51046 108.9447 171.86488 -235.20781 0 1368100 -235.20805 -235.20805 9.4161253 4.8977777 4.8945604 18.456038 -235.20805 0 1368200 -235.20812 -235.20812 -7.762189 -9.6790396 -9.6832381 -3.9242893 -235.20812 0 1368300 -235.20814 -235.20814 -2.2998822 -0.53357069 -0.53105541 -5.8350204 -235.20814 0 1368400 -235.20817 -235.20817 -5.0724436 -5.4470187 -5.4485005 -4.3218116 -235.20817 0 1368500 -235.20819 -235.20819 0.14936 0.10936859 -0.62443866 0.96315007 -235.20819 0 1368600 -235.2082 -235.2082 1.8011323 2.3237078 1.1261001 1.9535891 -235.2082 0 1368700 -235.2082 -235.2082 0.18983349 0.18495596 0.18490305 0.19964146 -235.2082 0 1368800 -235.2082 -235.2082 -0.036939162 -0.0533118 -0.03787608 -0.019629607 -235.2082 0 1368900 -235.2082 -235.2082 -0.002158897 -0.0036094238 0.0016726047 -0.0045398717 -235.2082 0 1369000 -235.2082 -235.2082 -0.00089843183 0.00070676651 -0.0029888545 -0.00041320754 -235.2082 0 1369091 -235.2082 -235.2082 0.016570649 0.018758995 0.013791828 0.017161125 -235.2082 0 Loop time of 0.957211 on 1 procs for 1058 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207813903 -235.208197688 -235.208197688 Force two-norm initial, final = 0.497845 6.24443e-05 Force max component initial, final = 0.369639 4.03506e-05 Final line search alpha, max atom move = 1 4.03506e-05 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45847 | 0.45847 | 0.45847 | 0.0 | 47.90 Neigh | 0.31087 | 0.31087 | 0.31087 | 0.0 | 32.48 Comm | 0.029751 | 0.029751 | 0.029751 | 0.0 | 3.11 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.09 Other | | 0.1571 | | | 16.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 701 Dangerous builds = 636 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369091 -235.20888 -235.20888 46.222349 39.017668 39.24856 60.40082 -235.20888 0 1369100 -235.2089 -235.2089 -4.3171243 -2.6042168 -2.6002621 -7.7468941 -235.2089 0 1369200 -235.20892 -235.20892 2.796012 1.7817616 1.7794484 4.8268262 -235.20892 0 1369300 -235.20893 -235.20893 -0.27416651 -0.49494156 -0.17928352 -0.14827444 -235.20893 0 1369400 -235.20893 -235.20893 0.075263777 0.085384891 0.079791288 0.060615152 -235.20893 0 1369500 -235.20893 -235.20893 0.040290447 0.042274335 0.045510863 0.033086144 -235.20893 0 1369600 -235.20893 -235.20893 0.0045174288 0.0038581063 -0.0021574971 0.011851677 -235.20893 0 1369700 -235.20893 -235.20893 0.019242315 0.019603847 0.027301326 0.010821772 -235.20893 0 1369800 -235.20893 -235.20893 -0.032295885 -0.041805289 -0.022245776 -0.032836592 -235.20893 0 1369900 -235.20893 -235.20893 -0.00160699 -0.0030581981 0.0028965277 -0.0046592996 -235.20893 0 1370000 -235.20893 -235.20893 -0.0017658015 -0.0031134016 0.0011427477 -0.0033267507 -235.20893 0 1370100 -235.20893 -235.20893 -0.0050263014 -0.0072212782 -0.0022016166 -0.0056560094 -235.20893 0 1370119 -235.20893 -235.20893 0.00025029765 0.00042685642 -0.00064535458 0.0009693911 -235.20893 0 Loop time of 0.732415 on 1 procs for 1028 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208884998 -235.208930696 -235.208930696 Force two-norm initial, final = 0.17684 5.51791e-06 Force max component initial, final = 0.129928 2.08533e-06 Final line search alpha, max atom move = 1 2.08533e-06 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47893 | 0.47893 | 0.47893 | 0.0 | 65.39 Neigh | 0.12797 | 0.12797 | 0.12797 | 0.0 | 17.47 Comm | 0.035738 | 0.035738 | 0.035738 | 0.0 | 4.88 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.013182 | 0.013182 | 0.013182 | 0.0 | 1.80 Other | | 0.0764 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 276 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370119 -235.2081 -235.2081 -49.869513 -42.199797 -42.525196 -64.883546 -235.2081 0 1370200 -235.20815 -235.20815 -0.72192191 0.6533757 -2.1685288 -0.65061262 -235.20815 0 1370300 -235.20815 -235.20815 -0.010497668 -0.010034236 -0.017783625 -0.0036751436 -235.20815 0 1370339 -235.20815 -235.20815 -0.020307266 -0.017977861 -0.022367653 -0.020576283 -235.20815 0 Loop time of 0.164395 on 1 procs for 220 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20809682 -235.208148948 -235.208148948 Force two-norm initial, final = 0.19063 8.02115e-05 Force max component initial, final = 0.139579 4.81158e-05 Final line search alpha, max atom move = 1 4.81158e-05 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10928 | 0.10928 | 0.10928 | 0.0 | 66.48 Neigh | 0.011553 | 0.011553 | 0.011553 | 0.0 | 7.03 Comm | 0.0042644 | 0.0042644 | 0.0042644 | 0.0 | 2.59 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.12 Other | | 0.03905 | | | 23.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 64 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370339 -235.20577 -235.20577 -137.42714 -116.33098 -116.39861 -179.55183 -235.20577 0 1370400 -235.20611 -235.20611 -0.7350301 3.0833135 3.1139834 -8.4023871 -235.20611 0 1370500 -235.20617 -235.20617 0.7324422 1.9641829 1.2598233 -1.0266796 -235.20617 0 1370600 -235.20617 -235.20617 0.16067422 0.12146409 0.22394117 0.1366174 -235.20617 0 1370700 -235.20617 -235.20617 -0.13451928 -0.29908967 -0.10784249 0.0033743142 -235.20617 0 1370800 -235.20617 -235.20617 -0.0028104788 -0.0016849907 -0.0012658367 -0.0054806088 -235.20617 0 1370900 -235.20617 -235.20617 -0.00069270621 -0.000625764 -0.0010190564 -0.00043329828 -235.20617 0 1371000 -235.20617 -235.20617 -0.00035885738 -0.00032255155 -0.00043642435 -0.00031759625 -235.20617 0 1371008 -235.20617 -235.20617 -2.9065392e-05 -0.00014601182 0.00014807624 -8.9260592e-05 -235.20617 0 Loop time of 0.459978 on 1 procs for 669 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205765365 -235.206168856 -235.206168856 Force two-norm initial, final = 0.525758 6.23172e-07 Force max component initial, final = 0.386232 3.18489e-07 Final line search alpha, max atom move = 1 3.18489e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29518 | 0.29518 | 0.29518 | 0.0 | 64.17 Neigh | 0.10566 | 0.10566 | 0.10566 | 0.0 | 22.97 Comm | 0.013076 | 0.013076 | 0.013076 | 0.0 | 2.84 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.12 Other | | 0.04538 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 182 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371008 -235.2024 -235.2024 -203.38047 -168.67663 -174.86755 -266.59722 -235.2024 0 1371100 -235.20327 -235.20327 -20.089822 -19.839581 -19.856655 -20.573231 -235.20327 0 1371200 -235.2033 -235.2033 1.2555611 -0.78367582 6.0501894 -1.4998301 -235.2033 0 1371300 -235.20331 -235.20331 1.1486506 2.4169192 0.47203032 0.55700217 -235.20331 0 1371400 -235.20331 -235.20331 -0.090737722 -0.072010921 -0.0063480767 -0.19385417 -235.20331 0 1371500 -235.20331 -235.20331 -0.018862645 -0.011754657 -0.036726378 -0.0081069011 -235.20331 0 1371600 -235.20331 -235.20331 -0.022437512 -0.062871963 0.00070013056 -0.0051407036 -235.20331 0 1371700 -235.20331 -235.20331 -0.046727642 -0.048350453 0.036204117 -0.12803659 -235.20331 0 1371800 -235.20331 -235.20331 0.004877361 -0.0023008212 0.0095461383 0.0073867658 -235.20331 0 1371900 -235.20331 -235.20331 0.00018556565 0.00027093863 -5.33318e-05 0.00033909012 -235.20331 0 1371948 -235.20331 -235.20331 0.0016490844 0.00057807047 0.0022847614 0.0020844213 -235.20331 0 Loop time of 0.663318 on 1 procs for 940 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202395719 -235.203307413 -235.203307413 Force two-norm initial, final = 0.778427 6.94266e-06 Force max component initial, final = 0.57338 4.91312e-06 Final line search alpha, max atom move = 1 4.91312e-06 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3932 | 0.3932 | 0.3932 | 0.0 | 59.28 Neigh | 0.13286 | 0.13286 | 0.13286 | 0.0 | 20.03 Comm | 0.033692 | 0.033692 | 0.033692 | 0.0 | 5.08 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.13 Other | | 0.1025 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 238 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371948 -235.19869 -235.19869 -246.20475 -199.92268 -212.63897 -326.0526 -235.19869 0 1372000 -235.19948 -235.19948 -5.4649418 -20.994329 -21.620857 26.220361 -235.19948 0 1372100 -235.19982 -235.19982 4.07746 7.9990421 8.178054 -3.9447161 -235.19982 0 1372200 -235.19992 -235.19992 -6.3298163 -5.453504 -5.4308891 -8.1050557 -235.19992 0 1372300 -235.19997 -235.19997 -3.6648197 -5.5938704 -5.6823178 0.28172911 -235.19997 0 1372400 -235.19999 -235.19999 2.7005459 4.3469263 4.4245298 -0.6698183 -235.19999 0 1372500 -235.20001 -235.20001 -4.2642317 -3.6828922 -3.6686533 -5.4411497 -235.20001 0 1372600 -235.20002 -235.20002 -1.644165 -3.4889332 -3.5702443 2.1266826 -235.20002 0 1372700 -235.2001 -235.2001 0.71049527 1.0126413 1.018062 0.1007825 -235.2001 0 1372800 -235.20012 -235.20012 -17.970556 -14.743709 -21.026846 -18.141113 -235.20012 0 1372900 -235.20013 -235.20013 -0.072759373 -0.45859098 0.40618112 -0.16586826 -235.20013 0 1373000 -235.20013 -235.20013 -0.14818591 -0.24397297 -0.092970324 -0.10761444 -235.20013 0 1373100 -235.20013 -235.20013 -0.10172887 -0.19994328 -0.038704934 -0.066538413 -235.20013 0 1373200 -235.20013 -235.20013 -0.0045112775 0.001213084 -0.0079014906 -0.0068454257 -235.20013 0 1373300 -235.20013 -235.20013 -0.0025127035 0.00098401615 -0.0048393213 -0.0036828054 -235.20013 0 1373343 -235.20013 -235.20013 0.0023461595 0.0034153213 0.0017979887 0.0018251685 -235.20013 0 Loop time of 1.48133 on 1 procs for 1395 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198690421 -235.200125382 -235.200125382 Force two-norm initial, final = 0.944207 1.08244e-05 Force max component initial, final = 0.701079 7.34162e-06 Final line search alpha, max atom move = 1 7.34162e-06 Iterations, force evaluations = 1395 2789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64784 | 0.64784 | 0.64784 | 0.0 | 43.73 Neigh | 0.62331 | 0.62331 | 0.62331 | 0.0 | 42.08 Comm | 0.10832 | 0.10832 | 0.10832 | 0.0 | 7.31 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.08 Other | | 0.1004 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 1422 Dangerous builds = 1357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373343 -235.19516 -235.19516 -269.05854 -211.83558 -233.79985 -361.54018 -235.19516 0 1373400 -235.19609 -235.19609 -36.153576 -45.172907 -46.079306 -17.208515 -235.19609 0 1373500 -235.19661 -235.19661 -11.794991 -5.0622741 -4.5568194 -25.765879 -235.19661 0 1373600 -235.19677 -235.19677 10.242224 7.7149399 7.5678807 15.443852 -235.19677 0 1373700 -235.19683 -235.19683 -6.0654777 -7.6312211 -7.7883584 -2.7768535 -235.19683 0 1373800 -235.19687 -235.19687 -3.6453495 -1.3419158 -1.1644679 -8.429665 -235.19687 0 1373900 -235.19689 -235.19689 4.1078279 2.5957567 2.4925673 7.2351596 -235.19689 0 1374000 -235.19691 -235.19691 -4.8450864 -5.9565194 -6.0723711 -2.5063686 -235.19691 0 1374100 -235.19702 -235.19702 8.5208795 9.1126157 7.0454278 9.4045948 -235.19702 0 1374200 -235.19705 -235.19705 -0.44482176 -0.62301125 -0.61354852 -0.097905506 -235.19705 0 1374300 -235.19706 -235.19706 1.1721743 2.2530048 1.4498789 -0.18636096 -235.19706 0 1374400 -235.19706 -235.19706 0.069263615 0.076600841 -0.032995314 0.16418532 -235.19706 0 1374500 -235.19706 -235.19706 0.029200918 0.037603828 0.044810622 0.0051883048 -235.19706 0 1374600 -235.19706 -235.19706 0.040980407 0.091561633 0.068208459 -0.036828871 -235.19706 0 1374700 -235.19706 -235.19706 0.021085544 0.0047829592 0.03022085 0.028252822 -235.19706 0 1374800 -235.19706 -235.19706 -0.021127474 -0.0068735705 -0.022600926 -0.033907927 -235.19706 0 1374900 -235.19706 -235.19706 -0.022649603 -0.00053691291 -0.026127349 -0.041284547 -235.19706 0 1375000 -235.19706 -235.19706 -0.031540662 -0.030872465 -0.004597812 -0.05915171 -235.19706 0 1375100 -235.19706 -235.19706 0.034469571 0.037942534 0.063303757 0.002162422 -235.19706 0 1375175 -235.19706 -235.19706 0.0013189913 0.0011079152 0.00066821136 0.0021808474 -235.19706 0 Loop time of 1.80673 on 1 procs for 1832 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195164911 -235.197057033 -235.197057033 Force two-norm initial, final = 1.03513 5.65972e-06 Force max component initial, final = 0.777148 4.68729e-06 Final line search alpha, max atom move = 1 4.68729e-06 Iterations, force evaluations = 1832 3663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93207 | 0.93207 | 0.93207 | 0.0 | 51.59 Neigh | 0.61308 | 0.61308 | 0.61308 | 0.0 | 33.93 Comm | 0.11694 | 0.11694 | 0.11694 | 0.0 | 6.47 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.02 Modify | 0.0016866 | 0.0016866 | 0.0016866 | 0.0 | 0.09 Other | | 0.1426 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1486 Dangerous builds = 1422 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375175 -235.19245 -235.19245 -270.20647 -202.02118 -236.90691 -371.69133 -235.19245 0 1375200 -235.1931 -235.1931 -22.999736 -8.3714255 -6.8288418 -53.79894 -235.1931 0 1375300 -235.19391 -235.19391 19.15292 12.416578 11.639437 33.402746 -235.19391 0 1375400 -235.19418 -235.19418 -16.653105 -20.385584 -21.077682 -8.4960501 -235.19418 0 1375500 -235.1943 -235.1943 -6.5327004 -2.536359 -1.9783712 -15.083371 -235.1943 0 1375600 -235.19437 -235.19437 6.460645 3.9959809 3.6933833 11.692571 -235.19437 0 1375700 -235.19442 -235.19442 -7.5228328 -9.22165 -9.5385637 -3.8082847 -235.19442 0 1375800 -235.19445 -235.19445 -3.3686911 -1.2822882 -0.9917123 -7.8320728 -235.19445 0 1375900 -235.19456 -235.19456 -4.5783211 -6.6054125 -6.959689 -0.16986162 -235.19456 0 1376000 -235.19463 -235.19463 -3.0058158 -1.76822 -1.6067431 -5.6424844 -235.19463 0 1376100 -235.19465 -235.19465 -0.41312201 0.40976949 -0.61323735 -1.0358982 -235.19465 0 1376200 -235.19465 -235.19465 0.14097884 0.07439632 0.17588349 0.17265672 -235.19465 0 1376300 -235.19465 -235.19465 0.044904563 -0.00097231612 0.078827846 0.056858161 -235.19465 0 1376400 -235.19465 -235.19465 0.026507259 0.013149118 0.0076348391 0.05873782 -235.19465 0 1376500 -235.19465 -235.19465 0.03527036 0.054618165 -0.015031617 0.066224532 -235.19465 0 1376600 -235.19465 -235.19465 -0.0011311198 -0.007303195 -0.016020712 0.019930548 -235.19465 0 1376700 -235.19465 -235.19465 -0.0044809513 -0.0029918671 -0.0065517688 -0.003899218 -235.19465 0 1376800 -235.19465 -235.19465 -0.00079852798 -0.00056974382 -0.0014171631 -0.000408677 -235.19465 0 1376900 -235.19465 -235.19465 -1.7000481e-05 -6.5368513e-05 -1.5149708e-05 2.9516778e-05 -235.19465 0 1377000 -235.19465 -235.19465 -1.8087255e-05 -2.0253526e-05 -9.4315365e-06 -2.4576702e-05 -235.19465 0 1377100 -235.19465 -235.19465 -4.0420639e-06 -4.4381369e-06 -4.9721374e-06 -2.7159174e-06 -235.19465 0 1377118 -235.19465 -235.19465 -3.5159168e-07 -2.3051433e-07 4.2094003e-07 -1.2452007e-06 -235.19465 0 Loop time of 1.87165 on 1 procs for 1943 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19245059 -235.194649365 -235.194649365 Force two-norm initial, final = 1.04576 3.71032e-09 Force max component initial, final = 0.798694 2.67551e-09 Final line search alpha, max atom move = 1 2.67551e-09 Iterations, force evaluations = 1943 3884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.931 | 0.931 | 0.931 | 0.0 | 49.74 Neigh | 0.6794 | 0.6794 | 0.6794 | 0.0 | 36.30 Comm | 0.074401 | 0.074401 | 0.074401 | 0.0 | 3.98 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.02 Modify | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 0.09 Other | | 0.1848 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1530 Dangerous builds = 1472 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377118 -235.19176 -235.19176 -268.99612 -185.33949 -228.72793 -392.92093 -235.19176 0 1377200 -235.19468 -235.19468 -15.792488 -19.332963 -20.101611 -7.9428901 -235.19468 0 1377300 -235.19481 -235.19481 -6.9164209 -2.7247933 -2.1215797 -15.90289 -235.19481 0 1377400 -235.19489 -235.19489 7.2200713 4.4343733 4.1076448 13.118196 -235.19489 0 1377500 -235.19494 -235.19494 -8.8771946 -10.825468 -11.242552 -4.5635641 -235.19494 0 1377600 -235.19498 -235.19498 -4.1343801 -1.6015842 -1.2483187 -9.5532374 -235.19498 0 1377700 -235.19502 -235.19502 4.6613814 2.7910603 2.5683567 8.6247272 -235.19502 0 1377800 -235.19504 -235.19504 -6.1898648 -7.5465813 -7.8358208 -3.1871923 -235.19504 0 1377900 -235.19506 -235.19506 -3.0212972 -1.1104368 -0.84717406 -7.1062809 -235.19506 0 1378000 -235.19508 -235.19508 3.5332407 2.1461831 1.9815093 6.4720297 -235.19508 0 1378100 -235.1951 -235.1951 -4.6985268 -5.6938693 -5.9076314 -2.4940796 -235.1951 0 1378200 -235.19511 -235.19511 -1.9833255 -0.48881371 -0.27977999 -5.1813829 -235.19511 0 1378300 -235.19512 -235.19512 2.90141 1.7015458 1.5565391 5.446145 -235.19512 0 1378400 -235.19513 -235.19513 -3.6923945 -4.5426781 -4.7209488 -1.8135567 -235.19513 0 1378500 -235.19514 -235.19514 -1.4136202 -0.14711889 0.032481002 -4.1262228 -235.19514 0 1378600 -235.19515 -235.19515 2.7806453 1.7791158 1.6626701 4.9001502 -235.19515 0 1378700 -235.19516 -235.19516 -2.8290421 -3.5972181 -3.7519011 -1.138007 -235.19516 0 1378800 -235.19517 -235.19517 -0.99901014 0.20059817 0.37535267 -3.5729813 -235.19517 0 1378900 -235.19518 -235.19518 2.3407715 1.3885087 1.272733 4.3610727 -235.19518 0 1379000 -235.19518 -235.19518 -2.1004828 -2.7029433 -2.8227705 -0.77573454 -235.19518 0 1379100 -235.19521 -235.19521 -5.8442383 -2.2813258 -1.8049393 -13.44645 -235.19521 0 1379200 -235.19531 -235.19531 0.18431217 0.12159354 0.34682268 0.084520277 -235.19531 0 1379300 -235.19531 -235.19531 0.086092702 0.1462808 0.13286539 -0.020868087 -235.19531 0 1379400 -235.19531 -235.19531 0.13959716 -0.0376794 0.29018958 0.1662813 -235.19531 0 1379500 -235.19531 -235.19531 0.06991903 0.16380506 0.052139213 -0.0061871842 -235.19531 0 1379600 -235.19531 -235.19531 0.10921121 0.06712565 0.13859725 0.12191072 -235.19531 0 1379700 -235.19531 -235.19531 0.0055755187 -0.020123133 0.024349226 0.012500463 -235.19531 0 1379800 -235.19531 -235.19531 0.015534569 0.0078696559 0.015866058 0.022867994 -235.19531 0 1379900 -235.19531 -235.19531 0.011683544 0.013734187 0.0034706714 0.017845774 -235.19531 0 1380000 -235.19531 -235.19531 0.018376424 0.021627199 0.01093104 0.022571032 -235.19531 0 1380053 -235.19531 -235.19531 -0.011832968 -0.01161207 -0.015916199 -0.007970635 -235.19531 0 Loop time of 3.34443 on 1 procs for 2935 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191761413 -235.195314491 -235.195314491 Force two-norm initial, final = 1.05972 4.57164e-05 Force max component initial, final = 0.844006 3.41741e-05 Final line search alpha, max atom move = 1 3.41741e-05 Iterations, force evaluations = 2935 5870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4236 | 1.4236 | 1.4236 | 0.0 | 42.56 Neigh | 1.4305 | 1.4305 | 1.4305 | 0.0 | 42.77 Comm | 0.18159 | 0.18159 | 0.18159 | 0.0 | 5.43 Output | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.02 Modify | 0.0026579 | 0.0026579 | 0.0026579 | 0.0 | 0.08 Other | | 0.3056 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 3446 Dangerous builds = 3129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380053 -235.2037 -235.2037 -285.68349 -172.13495 -219.09855 -465.81698 -235.2037 0 1380100 -235.20984 -235.20984 12.956727 6.8343582 5.6847812 26.351042 -235.20984 0 1380200 -235.21012 -235.21012 -18.968066 -22.945193 -24.113204 -9.8457996 -235.21012 0 1380300 -235.2103 -235.2103 -8.713364 -3.5815344 -2.5449604 -20.013597 -235.2103 0 1380400 -235.21043 -235.21043 9.1543929 5.6780719 5.0747717 16.710335 -235.21043 0 1380500 -235.21053 -235.21053 -11.560445 -13.996376 -14.697555 -5.9874052 -235.21053 0 1380600 -235.21061 -235.21061 -5.4590171 -2.2034257 -1.557848 -12.615778 -235.21061 0 1380700 -235.21066 -235.21066 6.1238591 3.6886706 3.2593566 11.42355 -235.21066 0 1380800 -235.21081 -235.21081 -5.9713776 -4.0271665 -3.6940959 -10.19287 -235.21081 0 1380900 -235.21116 -235.21116 0.10912686 0.38211637 0.44556408 -0.50029987 -235.21116 0 1381000 -235.21122 -235.21122 4.1870568 3.4819965 3.0253351 6.0538388 -235.21122 0 1381100 -235.21123 -235.21123 -1.4080915 -2.3829745 -2.3146132 0.47331316 -235.21123 0 1381200 -235.21123 -235.21123 -3.4590248 -5.2467069 -2.1866169 -2.9437506 -235.21123 0 1381300 -235.21124 -235.21124 0.4974794 1.0473926 -0.0097255204 0.45477112 -235.21124 0 1381400 -235.21124 -235.21124 -0.021051158 -0.028045778 -0.0090292293 -0.026078466 -235.21124 0 1381500 -235.21124 -235.21124 -0.0024706433 -0.00041652156 -0.0052564492 -0.001738959 -235.21124 0 1381561 -235.21124 -235.21124 7.4148481e-05 1.0978115e-05 -0.00014464768 0.00035611501 -235.21124 0 Loop time of 1.6202 on 1 procs for 1508 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203701627 -235.211235563 -235.211235563 Force two-norm initial, final = 1.17479 8.27802e-07 Force max component initial, final = 1.00016 7.64788e-07 Final line search alpha, max atom move = 1 7.64788e-07 Iterations, force evaluations = 1508 3016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71344 | 0.71344 | 0.71344 | 0.0 | 44.03 Neigh | 0.64668 | 0.64668 | 0.64668 | 0.0 | 39.91 Comm | 0.14487 | 0.14487 | 0.14487 | 0.0 | 8.94 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.02 Modify | 0.0012712 | 0.0012712 | 0.0012712 | 0.0 | 0.08 Other | | 0.1136 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 1534 Dangerous builds = 1359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381561 -235.24025 -235.24025 -287.02236 -140.15217 -208.24102 -512.67391 -235.24025 0 1381600 -235.24836 -235.24836 -50.107837 -59.548081 -65.131571 -25.643859 -235.24836 0 1381700 -235.24938 -235.24938 -17.953564 -8.3271409 -4.2024091 -41.331141 -235.24938 0 1381800 -235.24987 -235.24987 16.107577 10.108644 7.6939417 30.520145 -235.24987 0 1381900 -235.25016 -235.25016 -19.261073 -22.917626 -24.998165 -9.8674271 -235.25016 0 1382000 -235.25035 -235.25035 -7.8840721 -3.5693108 -1.6454282 -18.437477 -235.25035 0 1382100 -235.25048 -235.25048 8.4813435 5.0373452 3.5818024 16.824883 -235.25048 0 1382200 -235.25058 -235.25058 -11.97813 -14.26275 -15.566832 -6.1048091 -235.25058 0 1382300 -235.25095 -235.25095 4.4295656 13.333695 17.81957 -17.864568 -235.25095 0 1382400 -235.25113 -235.25113 3.6259147 2.4583388 1.9689506 6.4504546 -235.25113 0 1382500 -235.25115 -235.25115 -4.219487 -4.9732271 -5.4065538 -2.2786801 -235.25115 0 1382600 -235.25116 -235.25116 -1.5926963 -0.44548515 0.085079812 -4.4176835 -235.25116 0 1382700 -235.25139 -235.25139 0.1163496 2.2556166 3.5537903 -5.4603581 -235.25139 0 1382800 -235.2514 -235.2514 -0.56205255 -0.43127953 0.29346197 -1.5483401 -235.2514 0 1382900 -235.2514 -235.2514 -0.039058365 0.0079812781 -0.00763894 -0.11751743 -235.2514 0 1383000 -235.2514 -235.2514 -0.089969204 0.031031858 -0.17056091 -0.13037856 -235.2514 0 1383100 -235.2514 -235.2514 -0.20692141 -0.36894449 0.038483773 -0.29030352 -235.2514 0 1383200 -235.2514 -235.2514 -0.022461053 0.00055902077 -0.045385462 -0.022556719 -235.2514 0 1383300 -235.2514 -235.2514 -0.02348638 0.0081907241 -0.044304822 -0.034345042 -235.2514 0 1383400 -235.2514 -235.2514 0.015240676 0.017478477 0.01409287 0.01415068 -235.2514 0 1383500 -235.2514 -235.2514 -0.0001273256 -0.00011540417 -0.00033897629 7.2403658e-05 -235.2514 0 1383600 -235.2514 -235.2514 7.4759273e-08 -2.9859335e-05 1.0305729e-05 1.9777885e-05 -235.2514 0 1383700 -235.2514 -235.2514 3.5786811e-06 4.3999029e-06 4.8895164e-06 1.4466239e-06 -235.2514 0 1383729 -235.2514 -235.2514 -2.9811793e-06 -5.3729473e-06 -6.6192597e-06 3.0486691e-06 -235.2514 0 Loop time of 2.18798 on 1 procs for 2168 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.240252934 -235.251403923 -235.251403923 Force two-norm initial, final = 1.23896 2.00681e-08 Force max component initial, final = 1.10014 1.41956e-08 Final line search alpha, max atom move = 1 1.41956e-08 Iterations, force evaluations = 2168 4331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 46.17 Neigh | 0.74256 | 0.74256 | 0.74256 | 0.0 | 33.94 Comm | 0.13401 | 0.13401 | 0.13401 | 0.0 | 6.12 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.02 Modify | 0.0019863 | 0.0019863 | 0.0019863 | 0.0 | 0.09 Other | | 0.2988 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1857 Dangerous builds = 1650 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383729 -235.30051 -235.30051 -224.47672 -84.862589 -153.93486 -434.63272 -235.30051 0 1383800 -235.30439 -235.30439 -56.584933 -51.045963 -48.619588 -70.089247 -235.30439 0 1383900 -235.30565 -235.30565 -14.745218 -25.445089 -34.335495 15.54493 -235.30565 0 1384000 -235.30607 -235.30607 8.7769527 12.219194 15.361495 -1.2498312 -235.30607 0 1384100 -235.30627 -235.30627 -14.122528 -13.06468 -12.544344 -16.75856 -235.30627 0 1384200 -235.30638 -235.30638 -5.6808719 -9.5736701 -13.00026 5.5313141 -235.30638 0 1384300 -235.30646 -235.30646 4.3999215 6.0286314 7.5590594 -0.38792622 -235.30646 0 1384400 -235.30651 -235.30651 -8.3488465 -7.6179456 -7.2089764 -10.219617 -235.30651 0 1384500 -235.30679 -235.30679 5.4509274 4.3966061 3.6637652 8.292411 -235.30679 0 1384600 -235.30692 -235.30692 2.2054447 1.1457637 0.28399289 5.1865776 -235.30692 0 1384700 -235.30695 -235.30695 -0.18573267 -0.22061965 -0.26170926 -0.074869102 -235.30695 0 1384800 -235.30695 -235.30695 -0.03302551 -0.036148293 -0.0030641012 -0.059864135 -235.30695 0 1384900 -235.30695 -235.30695 -0.20167773 0.59296188 -1.8069348 0.60893979 -235.30695 0 1385000 -235.30695 -235.30695 0.0065315262 0.0097177016 0.006882774 0.002994103 -235.30695 0 1385066 -235.30695 -235.30695 0.01084108 0.0032154652 0.010024688 0.019283088 -235.30695 0 Loop time of 1.56114 on 1 procs for 1337 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.300508203 -235.30695346 -235.30695346 Force two-norm initial, final = 1.01877 4.79181e-05 Force max component initial, final = 0.932058 4.1365e-05 Final line search alpha, max atom move = 1 4.1365e-05 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64354 | 0.64354 | 0.64354 | 0.0 | 41.22 Neigh | 0.66029 | 0.66029 | 0.66029 | 0.0 | 42.30 Comm | 0.078578 | 0.078578 | 0.078578 | 0.0 | 5.03 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.08 Other | | 0.1773 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1498 Dangerous builds = 1320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385066 -235.35717 -235.35717 -155.7119 -50.477747 -92.180701 -324.47724 -235.35717 0 1385100 -235.3585 -235.3585 37.211156 23.440261 11.282338 76.91087 -235.3585 0 1385200 -235.35965 -235.35965 -29.968607 -34.357316 -40.259452 -15.289053 -235.35965 0 1385300 -235.35996 -235.35996 -7.771473 -4.3415753 -0.70429674 -18.268547 -235.35996 0 1385400 -235.36009 -235.36009 7.3843513 4.7332276 2.0032033 15.416623 -235.36009 0 1385500 -235.36016 -235.36016 -9.5616685 -10.944595 -12.888448 -4.8519618 -235.36016 0 1385600 -235.3602 -235.3602 -3.4270993 -1.9028314 -0.23382088 -8.1446456 -235.3602 0 1385700 -235.36024 -235.36024 4.1012819 2.5889826 0.99971317 8.7151498 -235.36024 0 1385800 -235.36032 -235.36032 -0.69925832 -0.44694666 -0.19707337 -1.4537549 -235.36032 0 1385900 -235.36047 -235.36047 -3.2890166 -2.6430515 -1.886246 -5.3377522 -235.36047 0 1386000 -235.36048 -235.36048 0.4172414 0.52655022 0.25839918 0.46677479 -235.36048 0 1386100 -235.36048 -235.36048 0.035559456 0.044630091 0.054154627 0.0078936508 -235.36048 0 1386200 -235.36048 -235.36048 -0.030487971 -0.027652632 -0.049124098 -0.014687184 -235.36048 0 1386300 -235.36048 -235.36048 -0.033867202 -0.046580089 -0.0031158297 -0.051905689 -235.36048 0 1386400 -235.36048 -235.36048 -0.047391872 -0.083674559 -0.058256449 -0.00024460892 -235.36048 0 1386500 -235.36048 -235.36048 0.00039004315 0.035339204 -0.0013495009 -0.032819573 -235.36048 0 1386538 -235.36048 -235.36048 -0.00070217788 -0.001523273 0.0011073093 -0.00169057 -235.36048 0 Loop time of 1.52893 on 1 procs for 1472 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.357165581 -235.360481849 -235.360481849 Force two-norm initial, final = 0.7413 7.87114e-06 Force max component initial, final = 0.695532 3.62513e-06 Final line search alpha, max atom move = 1 3.62513e-06 Iterations, force evaluations = 1472 2943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69526 | 0.69526 | 0.69526 | 0.0 | 45.47 Neigh | 0.49311 | 0.49311 | 0.49311 | 0.0 | 32.25 Comm | 0.081656 | 0.081656 | 0.081656 | 0.0 | 5.34 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.017408 | 0.017408 | 0.017408 | 0.0 | 1.14 Other | | 0.2412 | | | 15.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1364 Dangerous builds = 1206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386538 -235.40148 -235.40148 -140.67085 -89.382696 -57.807714 -274.82213 -235.40148 0 1386600 -235.40298 -235.40298 -40.46777 -46.759231 -53.806364 -20.837715 -235.40298 0 1386700 -235.40351 -235.40351 -9.873517 -5.4401268 -1.3675952 -22.812829 -235.40351 0 1386800 -235.40368 -235.40368 8.118072 5.1371959 2.3988642 16.818156 -235.40368 0 1386900 -235.40376 -235.40376 -9.3823202 -11.043703 -13.008935 -4.0943223 -235.40376 0 1387000 -235.4038 -235.4038 -3.458264 -1.8999263 -0.37931995 -8.0955459 -235.4038 0 1387100 -235.40383 -235.40383 4.0175935 2.544589 1.1497745 8.358417 -235.40383 0 1387200 -235.40386 -235.40386 -5.6559722 -6.4795383 -7.4919318 -2.9964467 -235.40386 0 1387300 -235.40397 -235.40397 -1.2307328 -0.67546042 -0.12097259 -2.8957655 -235.40397 0 1387400 -235.40403 -235.40403 -1.9236135 -2.0207513 -2.1805652 -1.5695241 -235.40403 0 1387500 -235.40404 -235.40404 -0.26611138 -0.39588886 -0.31204048 -0.090404794 -235.40404 0 1387600 -235.40404 -235.40404 -0.043812406 -0.042324604 -0.038671928 -0.050440686 -235.40404 0 1387700 -235.40404 -235.40404 0.037725777 0.038887049 0.034338134 0.039952149 -235.40404 0 1387800 -235.40404 -235.40404 0.0025273353 0.0029134425 0.0022664269 0.0024021366 -235.40404 0 1387900 -235.40404 -235.40404 0.0039916978 0.0038520243 0.0041091604 0.0040139089 -235.40404 0 1387952 -235.40404 -235.40404 -2.8585296e-07 2.9223625e-06 2.9831169e-07 -4.0782331e-06 -235.40404 0 Loop time of 1.58968 on 1 procs for 1414 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.401483456 -235.404039313 -235.404039313 Force two-norm initial, final = 0.640381 1.47161e-07 Force max component initial, final = 0.58893 3.62919e-08 Final line search alpha, max atom move = 0.5 1.81459e-08 Iterations, force evaluations = 1414 2825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66357 | 0.66357 | 0.66357 | 0.0 | 41.74 Neigh | 0.68593 | 0.68593 | 0.68593 | 0.0 | 43.15 Comm | 0.11478 | 0.11478 | 0.11478 | 0.0 | 7.22 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.08 Other | | 0.1239 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1400 Dangerous builds = 1241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387952 -235.43463 -235.43463 -96.937366 -73.397194 -6.6179523 -210.79695 -235.43463 0 1388000 -235.43559 -235.43559 -22.444982 -11.810372 -5.2090067 -50.315567 -235.43559 0 1388100 -235.43625 -235.43625 14.839659 9.373024 5.6640685 29.481884 -235.43625 0 1388200 -235.43646 -235.43646 -14.069294 -16.475059 -18.514977 -7.2178448 -235.43646 0 1388300 -235.43653 -235.43653 -4.4606899 -2.3708074 -0.83574893 -10.175514 -235.43653 0 1388400 -235.43657 -235.43657 4.3372115 2.6778172 1.4490045 8.8848128 -235.43657 0 1388500 -235.4366 -235.4366 -5.7301555 -6.6499313 -7.4610652 -3.0794701 -235.4366 0 1388600 -235.43662 -235.43662 -2.4420489 -1.1929851 -0.24111088 -5.8920507 -235.43662 0 1388700 -235.43671 -235.43671 -1.2222834 -1.6176633 -0.95886748 -1.0903194 -235.43671 0 1388800 -235.43674 -235.43674 -4.0664058 -3.9514855 -1.5504078 -6.6973242 -235.43674 0 1388900 -235.43675 -235.43675 0.10185717 0.07691764 0.040923778 0.18773009 -235.43675 0 1389000 -235.43675 -235.43675 -0.0096984315 -0.011598209 -0.011421722 -0.0060753637 -235.43675 0 1389100 -235.43675 -235.43675 0.0050251365 0.011634466 0.010925903 -0.0074849598 -235.43675 0 1389200 -235.43675 -235.43675 0.0022393529 -0.0001282869 -0.0044514067 0.011297752 -235.43675 0 1389300 -235.43675 -235.43675 0.0012496988 0.0070100064 -0.0013155513 -0.0019453586 -235.43675 0 1389400 -235.43675 -235.43675 -0.00017000835 -4.2274543e-05 0.0010043648 -0.0014721154 -235.43675 0 1389500 -235.43675 -235.43675 -2.0669494e-05 -1.2659622e-05 -4.2722824e-05 -6.6260351e-06 -235.43675 0 1389567 -235.43675 -235.43675 -1.7049843e-07 -1.5866023e-07 -9.3185075e-08 -2.5964997e-07 -235.43675 0 Loop time of 1.64868 on 1 procs for 1615 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.434629695 -235.436750096 -235.436750096 Force two-norm initial, final = 0.487483 1.01772e-09 Force max component initial, final = 0.451613 5.56482e-10 Final line search alpha, max atom move = 1 5.56482e-10 Iterations, force evaluations = 1615 3229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89035 | 0.89035 | 0.89035 | 0.0 | 54.00 Neigh | 0.52049 | 0.52049 | 0.52049 | 0.0 | 31.57 Comm | 0.079674 | 0.079674 | 0.079674 | 0.0 | 4.83 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.02 Modify | 0.0015345 | 0.0015345 | 0.0015345 | 0.0 | 0.09 Other | | 0.1563 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1286 Dangerous builds = 1135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389567 -235.45739 -235.45739 -64.221395 -51.569204 20.716827 -161.81181 -235.45739 0 1389600 -235.45893 -235.45893 -81.986143 -79.460698 -80.15838 -86.339352 -235.45893 0 1389700 -235.45927 -235.45927 -5.1447491 -4.5314166 -4.2181727 -6.6846579 -235.45927 0 1389800 -235.45929 -235.45929 -1.1727232 -1.4058465 -1.0982827 -1.0140404 -235.45929 0 1389900 -235.45929 -235.45929 0.060271313 0.19633416 0.11746463 -0.13298485 -235.45929 0 1390000 -235.45929 -235.45929 0.0089940059 0.0010671633 0.029458757 -0.0035439027 -235.45929 0 1390100 -235.45929 -235.45929 0.023054622 0.0088732697 0.019114682 0.041175915 -235.45929 0 1390200 -235.45929 -235.45929 0.015598729 0.033158623 0.019818938 -0.0061813727 -235.45929 0 1390300 -235.45929 -235.45929 0.0013502611 0.00080694596 0.0010639577 0.0021798798 -235.45929 0 1390323 -235.45929 -235.45929 -0.001252713 -0.00011340468 -0.00040459833 -0.0032401361 -235.45929 0 Loop time of 0.545784 on 1 procs for 756 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.457392179 -235.459287643 -235.459287643 Force two-norm initial, final = 0.375759 1.01267e-05 Force max component initial, final = 0.346606 6.94355e-06 Final line search alpha, max atom move = 1 6.94355e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32437 | 0.32437 | 0.32437 | 0.0 | 59.43 Neigh | 0.071777 | 0.071777 | 0.071777 | 0.0 | 13.15 Comm | 0.04293 | 0.04293 | 0.04293 | 0.0 | 7.87 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.13 Other | | 0.1059 | | | 19.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 194 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390323 -235.47108 -235.47108 -34.566453 -33.453197 33.75332 -103.99948 -235.47108 0 1390400 -235.47216 -235.47216 -7.7629429 4.412425 -1.5382679 -26.162986 -235.47216 0 1390500 -235.47222 -235.47222 -0.5647365 -0.69662046 -0.47363071 -0.52395831 -235.47222 0 1390600 -235.47222 -235.47222 -0.22961054 -0.19140735 0.012352019 -0.50977628 -235.47222 0 1390700 -235.47222 -235.47222 -0.0019142942 0.0070326703 0.0032093018 -0.015984855 -235.47222 0 1390800 -235.47222 -235.47222 0.00088864419 0.0012749936 -9.3604668e-05 0.0014845436 -235.47222 0 1390868 -235.47222 -235.47222 2.3695991e-05 6.7109491e-05 4.3972575e-05 -3.9994094e-05 -235.47222 0 Loop time of 0.386154 on 1 procs for 545 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471079126 -235.472219323 -235.472219323 Force two-norm initial, final = 0.252302 2.75265e-07 Force max component initial, final = 0.222743 1.43726e-07 Final line search alpha, max atom move = 1 1.43726e-07 Iterations, force evaluations = 545 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23059 | 0.23059 | 0.23059 | 0.0 | 59.71 Neigh | 0.082544 | 0.082544 | 0.082544 | 0.0 | 21.38 Comm | 0.022814 | 0.022814 | 0.022814 | 0.0 | 5.91 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.11 Other | | 0.04972 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 177 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390868 -235.47509 -235.47509 3.6276428 -17.36186 40.484837 -12.240049 -235.47509 0 1390900 -235.47512 -235.47512 -7.1186246 -8.8062131 -8.9196545 -3.6300062 -235.47512 0 1391000 -235.47515 -235.47515 -0.73521405 -0.19392141 -0.20348203 -1.8082387 -235.47515 0 1391100 -235.47515 -235.47515 0.0070011072 0.0020335797 0.023599612 -0.00462987 -235.47515 0 1391200 -235.47515 -235.47515 -0.0022900795 -0.0064839217 -0.0079075889 0.0075212721 -235.47515 0 1391288 -235.47515 -235.47515 -0.0040767812 -0.003416205 -0.0039908962 -0.0048232425 -235.47515 0 Loop time of 0.338788 on 1 procs for 420 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475087019 -235.475152289 -235.475152289 Force two-norm initial, final = 0.0987838 1.52823e-05 Force max component initial, final = 0.0867018 1.03305e-05 Final line search alpha, max atom move = 1 1.03305e-05 Iterations, force evaluations = 420 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20354 | 0.20354 | 0.20354 | 0.0 | 60.08 Neigh | 0.079792 | 0.079792 | 0.079792 | 0.0 | 23.55 Comm | 0.033244 | 0.033244 | 0.033244 | 0.0 | 9.81 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.11 Other | | 0.02177 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 186 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391288 -235.47102 -235.47102 37.385206 0.18857505 36.846898 75.120146 -235.47102 0 1391300 -235.47122 -235.47122 -8.1081493 26.033675 -54.78195 4.4238274 -235.47122 0 1391400 -235.47139 -235.47139 -4.7331494 -1.5401859 -2.0491103 -10.610152 -235.47139 0 1391500 -235.47142 -235.47142 3.9102182 2.2197485 2.4694069 7.0414992 -235.47142 0 1391600 -235.47144 -235.47144 -4.381358 -5.3336975 -5.1922689 -2.6181076 -235.47144 0 1391700 -235.47149 -235.47149 -1.3863904 -1.0914194 -1.0412687 -2.026483 -235.47149 0 1391800 -235.4715 -235.4715 -0.051476106 -0.050225146 -0.04967917 -0.054524002 -235.4715 0 1391900 -235.4715 -235.4715 -0.10702279 -0.094018333 -0.16567207 -0.061377978 -235.4715 0 1392000 -235.4715 -235.4715 -0.042992852 -0.081397248 -0.033909059 -0.013672247 -235.4715 0 1392100 -235.4715 -235.4715 -0.0067277141 -0.0024577882 -0.0058020291 -0.011923325 -235.4715 0 1392200 -235.4715 -235.4715 -0.0031248021 -0.0046108228 0.0012130135 -0.005976597 -235.4715 0 1392300 -235.4715 -235.4715 -0.00022237558 -0.0002686949 -0.00015096715 -0.00024746468 -235.4715 0 1392307 -235.4715 -235.4715 0.00029095829 0.00032167424 0.0003378245 0.00021337613 -235.4715 0 Loop time of 0.895182 on 1 procs for 1019 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471016171 -235.471500858 -235.471500858 Force two-norm initial, final = 0.182979 1.20608e-06 Force max component initial, final = 0.160877 7.23535e-07 Final line search alpha, max atom move = 1 7.23535e-07 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38916 | 0.38916 | 0.38916 | 0.0 | 43.47 Neigh | 0.31629 | 0.31629 | 0.31629 | 0.0 | 35.33 Comm | 0.043206 | 0.043206 | 0.043206 | 0.0 | 4.83 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.09 Other | | 0.1455 | | | 16.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 664 Dangerous builds = 589 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392307 -235.46434 -235.46434 18.903584 -22.605115 15.58722 63.728648 -235.46434 0 1392400 -235.46472 -235.46472 -6.4643327 -5.7567689 -5.9015194 -7.7347097 -235.46472 0 1392500 -235.46473 -235.46473 -1.7831177 -3.8529972 -3.432678 1.9363221 -235.46473 0 1392600 -235.46474 -235.46474 2.6948675 3.4517773 3.2918491 1.3409762 -235.46474 0 1392700 -235.46477 -235.46477 0.85242504 -0.12670125 0.063342829 2.6206336 -235.46477 0 1392800 -235.46477 -235.46477 0.35384115 0.19803407 0.43647159 0.4270178 -235.46477 0 1392900 -235.46477 -235.46477 0.032477715 0.10790971 0.037868943 -0.048345511 -235.46477 0 1393000 -235.46477 -235.46477 0.042337257 0.046320309 0.068994947 0.011696515 -235.46477 0 1393100 -235.46477 -235.46477 0.0058014468 0.017248541 -0.0021214992 0.002277299 -235.46477 0 1393200 -235.46477 -235.46477 0.0012157553 0.0037046197 -0.0028848461 0.0028274923 -235.46477 0 1393300 -235.46477 -235.46477 0.0015780116 0.0073599728 -0.0030479783 0.00042204033 -235.46477 0 1393400 -235.46477 -235.46477 0.0018497501 0.0017517038 0.0019418189 0.0018557275 -235.46477 0 1393436 -235.46477 -235.46477 -2.6403113e-07 2.5446859e-06 -1.1757628e-06 -2.1610165e-06 -235.46477 0 Loop time of 0.897521 on 1 procs for 1129 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.464344623 -235.464773869 -235.464773869 Force two-norm initial, final = 0.15379 5.13746e-08 Force max component initial, final = 0.136496 1.31111e-08 Final line search alpha, max atom move = 1 1.31111e-08 Iterations, force evaluations = 1129 2257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5238 | 0.5238 | 0.5238 | 0.0 | 58.36 Neigh | 0.20839 | 0.20839 | 0.20839 | 0.0 | 23.22 Comm | 0.056462 | 0.056462 | 0.056462 | 0.0 | 6.29 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.11 Other | | 0.1077 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 616 Dangerous builds = 550 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393436 -235.45268 -235.45268 -30.153543 -79.219089 -7.694642 -3.5468995 -235.45268 0 1393500 -235.45276 -235.45276 -0.054161139 -0.66034821 0.13205429 0.36581051 -235.45276 0 1393600 -235.45276 -235.45276 0.0077905363 -0.00078540866 0.0067068597 0.017450158 -235.45276 0 1393700 -235.45276 -235.45276 0.0040174064 0.0038415734 0.0045215674 0.0036890786 -235.45276 0 1393800 -235.45276 -235.45276 -0.00017719072 0.00013971552 -0.0026146796 0.0019433919 -235.45276 0 1393900 -235.45276 -235.45276 -3.7554056e-05 5.3008987e-05 -3.5932568e-05 -0.00012973859 -235.45276 0 1393937 -235.45276 -235.45276 2.6383623e-05 5.9882729e-05 0.00016077822 -0.00014151008 -235.45276 0 Loop time of 0.319091 on 1 procs for 501 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.452683683 -235.452758528 -235.452758528 Force two-norm initial, final = 0.171312 5.70094e-07 Force max component initial, final = 0.169681 3.44286e-07 Final line search alpha, max atom move = 1 3.44286e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18897 | 0.18897 | 0.18897 | 0.0 | 59.22 Neigh | 0.04871 | 0.04871 | 0.04871 | 0.0 | 15.27 Comm | 0.02439 | 0.02439 | 0.02439 | 0.0 | 7.64 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.03 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.12 Other | | 0.05655 | | | 17.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 60 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393937 -235.43264 -235.43264 -68.3185 -128.817 -25.747755 -50.390748 -235.43264 0 1394000 -235.43271 -235.43271 -1.7352083 0.11999196 -0.67694885 -4.6486681 -235.43271 0 1394100 -235.43272 -235.43272 2.4927579 1.3704144 1.8406647 4.2671947 -235.43272 0 1394200 -235.43274 -235.43274 0.2158348 0.23276923 0.4628169 -0.048081714 -235.43274 0 1394300 -235.43274 -235.43274 0.45241362 0.33764656 0.5270866 0.49250771 -235.43274 0 1394400 -235.43274 -235.43274 0.011426648 -0.01224341 0.010719123 0.035804231 -235.43274 0 1394500 -235.43274 -235.43274 0.0059791961 0.0066874951 0.0024685973 0.0087814959 -235.43274 0 1394600 -235.43274 -235.43274 0.0018274229 0.0013869441 -0.00075709839 0.004852423 -235.43274 0 1394700 -235.43274 -235.43274 0.00023303096 0.0003041396 0.00024773506 0.00014721823 -235.43274 0 1394800 -235.43274 -235.43274 -4.1168931e-06 1.8412612e-05 -5.1376895e-05 2.0613604e-05 -235.43274 0 1394811 -235.43274 -235.43274 7.7695952e-09 3.6254269e-07 4.6586886e-07 -8.0510276e-07 -235.43274 0 Loop time of 0.713837 on 1 procs for 874 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.432637292 -235.432741584 -235.432741584 Force two-norm initial, final = 0.301462 5.64046e-09 Force max component initial, final = 0.275896 1.72393e-09 Final line search alpha, max atom move = 1 1.72393e-09 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38064 | 0.38064 | 0.38064 | 0.0 | 53.32 Neigh | 0.19014 | 0.19014 | 0.19014 | 0.0 | 26.64 Comm | 0.052114 | 0.052114 | 0.052114 | 0.0 | 7.30 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.12 Other | | 0.08992 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 392 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394811 -235.40413 -235.40413 -79.647259 -146.51609 -37.580449 -54.845236 -235.40413 0 1394900 -235.40426 -235.40426 -1.6776922 -1.6829957 -2.1050634 -1.2450175 -235.40426 0 1395000 -235.40426 -235.40426 0.0012674848 -0.024281998 0.058024606 -0.029940154 -235.40426 0 1395100 -235.40426 -235.40426 0.02318721 0.0098736183 0.048890063 0.010797948 -235.40426 0 1395200 -235.40426 -235.40426 0.00010367231 -0.0040605414 0.024781749 -0.020410191 -235.40426 0 1395300 -235.40426 -235.40426 0.014056726 0.0094156206 0.015348255 0.017406303 -235.40426 0 1395369 -235.40426 -235.40426 -0.00061127985 -0.00010806566 -0.0051273241 0.0034015502 -235.40426 0 Loop time of 0.348764 on 1 procs for 558 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.404129811 -235.404260078 -235.404260078 Force two-norm initial, final = 0.34471 1.37997e-05 Force max component initial, final = 0.313757 1.09748e-05 Final line search alpha, max atom move = 1 1.09748e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23847 | 0.23847 | 0.23847 | 0.0 | 68.38 Neigh | 0.030615 | 0.030615 | 0.030615 | 0.0 | 8.78 Comm | 0.0086217 | 0.0086217 | 0.0086217 | 0.0 | 2.47 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.13 Other | | 0.07052 | | | 20.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395369 -235.37032 -235.37032 -55.177532 -112.32004 -41.4684 -11.744155 -235.37032 0 1395400 -235.37043 -235.37043 7.6058232 1.1296399 5.0887714 16.599058 -235.37043 0 1395500 -235.37049 -235.37049 -6.5168791 -8.7745534 -7.3111674 -3.4649165 -235.37049 0 1395600 -235.3705 -235.3705 -0.8452311 0.8494013 -0.21532269 -3.1697719 -235.3705 0 1395700 -235.37051 -235.37051 -0.075166576 -0.18763259 0.0082799598 -0.046147097 -235.37051 0 1395800 -235.37051 -235.37051 -0.032010045 -0.075260463 -0.0050937503 -0.015675922 -235.37051 0 1395900 -235.37051 -235.37051 -0.020711685 -0.021124005 -0.049377555 0.0083665052 -235.37051 0 1396000 -235.37051 -235.37051 -0.019742341 0.001790711 -0.018115738 -0.042901995 -235.37051 0 1396100 -235.37051 -235.37051 -0.0019844072 -0.0052049948 0.0043319398 -0.0050801664 -235.37051 0 1396200 -235.37051 -235.37051 1.1491116e-05 6.0155745e-05 -0.00023335146 0.00020766907 -235.37051 0 1396300 -235.37051 -235.37051 1.5907122e-07 1.0476199e-05 -2.2343667e-06 -7.7646185e-06 -235.37051 0 1396315 -235.37051 -235.37051 5.9300552e-06 9.2538658e-06 8.1110146e-06 4.2528522e-07 -235.37051 0 Loop time of 0.760985 on 1 procs for 946 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.370323697 -235.370505814 -235.370505814 Force two-norm initial, final = 0.259154 2.86227e-08 Force max component initial, final = 0.240487 1.9819e-08 Final line search alpha, max atom move = 1 1.9819e-08 Iterations, force evaluations = 946 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48617 | 0.48617 | 0.48617 | 0.0 | 63.89 Neigh | 0.15975 | 0.15975 | 0.15975 | 0.0 | 20.99 Comm | 0.030483 | 0.030483 | 0.030483 | 0.0 | 4.01 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.11 Other | | 0.08355 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 446 Dangerous builds = 389 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396315 -235.33952 -235.33952 8.6204481 -14.451411 -33.852239 74.164994 -235.33952 0 1396400 -235.34015 -235.34015 -22.051482 -18.691124 -20.860459 -26.602864 -235.34015 0 1396500 -235.34034 -235.34034 -7.1111807 -16.007115 -10.469786 5.143359 -235.34034 0 1396600 -235.34041 -235.34041 3.8400934 6.3002444 4.7120243 0.50801142 -235.34041 0 1396700 -235.34044 -235.34044 -5.1996803 -4.43343 -4.9096253 -6.2559857 -235.34044 0 1396800 -235.34045 -235.34045 -1.7549098 -4.3707621 -2.7624845 1.8685173 -235.34045 0 1396900 -235.34046 -235.34046 2.4576766 3.5546194 2.8591889 0.95922143 -235.34046 0 1397000 -235.34047 -235.34047 -2.5229519 -1.4893296 -2.1210317 -3.9584943 -235.34047 0 1397100 -235.3405 -235.3405 0.94543741 2.3725467 1.4470318 -0.98326623 -235.3405 0 1397200 -235.34051 -235.34051 -0.17345957 -0.86598875 0.39660537 -0.050995319 -235.34051 0 1397300 -235.34051 -235.34051 -0.18522158 -0.11341914 -0.10299945 -0.33924614 -235.34051 0 1397400 -235.34051 -235.34051 -0.001635757 -0.002249894 -0.00052605799 -0.002131319 -235.34051 0 1397500 -235.34051 -235.34051 0.00280279 0.0033996125 0.0032784986 0.0017302588 -235.34051 0 1397600 -235.34051 -235.34051 3.7662188e-06 2.6585845e-05 0.00055624672 -0.00057153391 -235.34051 0 1397700 -235.34051 -235.34051 -5.7204683e-05 -5.3925005e-05 -5.2773257e-05 -6.4915788e-05 -235.34051 0 1397800 -235.34051 -235.34051 4.4194497e-07 5.3797272e-07 5.7976397e-07 2.080982e-07 -235.34051 0 1397816 -235.34051 -235.34051 -1.8898767e-07 -1.9058521e-07 -2.1487218e-07 -1.6150561e-07 -235.34051 0 Loop time of 1.51333 on 1 procs for 1501 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.339517637 -235.340513176 -235.340513176 Force two-norm initial, final = 0.188447 7.05683e-10 Force max component initial, final = 0.158776 4.60258e-10 Final line search alpha, max atom move = 1 4.60258e-10 Iterations, force evaluations = 1501 3001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68853 | 0.68853 | 0.68853 | 0.0 | 45.50 Neigh | 0.60629 | 0.60629 | 0.60629 | 0.0 | 40.06 Comm | 0.10776 | 0.10776 | 0.10776 | 0.0 | 7.12 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.09 Other | | 0.1092 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1280 Dangerous builds = 1132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397816 -235.32458 -235.32458 88.620848 114.08459 -5.6518666 157.42982 -235.32458 0 1397900 -235.32623 -235.32623 18.035194 3.0443255 10.437876 40.623381 -235.32623 0 1398000 -235.32666 -235.32666 -21.568082 -28.292514 -25.208829 -11.202902 -235.32666 0 1398100 -235.32685 -235.32685 -6.1056447 -0.49803722 -3.1970773 -14.62182 -235.32685 0 1398200 -235.32695 -235.32695 6.1386495 0.96667601 3.3017507 14.147522 -235.32695 0 1398300 -235.32702 -235.32702 -9.7690393 -12.775052 -11.466801 -5.0652652 -235.32702 0 1398400 -235.32707 -235.32707 -3.3280213 -0.3643737 -1.7115238 -7.9081664 -235.32707 0 1398500 -235.3271 -235.3271 3.6975089 0.60543266 1.9636997 8.5233944 -235.3271 0 1398600 -235.32712 -235.32712 -6.1789639 -8.0142809 -7.2303544 -3.2922565 -235.32712 0 1398700 -235.32714 -235.32714 -2.5203657 -0.24832069 -1.2551322 -6.0576442 -235.32714 0 1398800 -235.32716 -235.32716 3.1110886 1.3165199 2.0951317 5.9216141 -235.32716 0 1398900 -235.32718 -235.32718 -4.4183036 -5.6531605 -5.1314791 -2.4702711 -235.32718 0 1399000 -235.32719 -235.32719 -1.7459311 0.071409847 -0.72266554 -4.5865375 -235.32719 0 1399100 -235.3272 -235.3272 2.7240385 1.2921691 1.9091239 4.9708227 -235.3272 0 1399200 -235.32721 -235.32721 -3.2318161 -4.2983262 -3.8490478 -1.5480743 -235.32721 0 1399300 -235.32722 -235.32722 -1.188483 0.40836635 -0.28256498 -3.6912503 -235.32722 0 1399400 -235.32722 -235.32722 2.4821607 1.2777781 1.7943983 4.3743057 -235.32722 0 1399500 -235.32723 -235.32723 -2.3071948 -3.2036485 -2.8268524 -0.89108356 -235.32723 0 1399600 -235.32724 -235.32724 -0.38483921 0.99737724 0.40403877 -2.5559336 -235.32724 0 1399700 -235.32734 -235.32734 -3.2898525 -5.8656682 -0.57005006 -3.4338391 -235.32734 0 1399800 -235.32735 -235.32735 -0.12081249 -0.29600501 0.092690338 -0.15912278 -235.32735 0 1399900 -235.32735 -235.32735 0.39202283 1.3545776 -0.064057537 -0.11445157 -235.32735 0 1400000 -235.32735 -235.32735 -0.033529857 -0.075559969 -0.042472068 0.017442468 -235.32735 0 1400100 -235.32735 -235.32735 -0.019791026 -0.016010882 0.0032444931 -0.046606691 -235.32735 0 1400200 -235.32735 -235.32735 -0.014665843 -0.0004993469 -0.022379476 -0.021118706 -235.32735 0 1400300 -235.32735 -235.32735 0.0011978225 -0.0044619645 0.012570006 -0.0045145739 -235.32735 0 1400307 -235.32735 -235.32735 0.0051562786 0.005403195 0.0048964574 0.0051691834 -235.32735 0 Loop time of 2.96482 on 1 procs for 2491 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.324576297 -235.327348244 -235.327348244 Force two-norm initial, final = 0.426211 2.0621e-05 Force max component initial, final = 0.337062 1.15631e-05 Final line search alpha, max atom move = 1 1.15631e-05 Iterations, force evaluations = 2491 4982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.221 | 1.221 | 1.221 | 0.0 | 41.18 Neigh | 1.2626 | 1.2626 | 1.2626 | 0.0 | 42.59 Comm | 0.21715 | 0.21715 | 0.21715 | 0.0 | 7.32 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.02 Modify | 0.0022199 | 0.0022199 | 0.0022199 | 0.0 | 0.07 Other | | 0.2613 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3057 Dangerous builds = 2727 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400307 -235.32768 -235.32768 -5.5336407 -8.0003157 0.72040111 -9.3210075 -235.32768 0 1400400 -235.32769 -235.32769 0.19226238 0.0065136646 0.01866518 0.55160831 -235.32769 0 1400500 -235.32769 -235.32769 -0.00051763285 0.0024711842 -0.0036539411 -0.00037014166 -235.32769 0 1400514 -235.32769 -235.32769 0.0023718348 0.0016430362 -0.00085514812 0.0063276162 -235.32769 0 Loop time of 0.127041 on 1 procs for 207 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.327684406 -235.327694897 -235.327694897 Force two-norm initial, final = 0.0268468 1.5436e-05 Force max component initial, final = 0.0199635 1.35524e-05 Final line search alpha, max atom move = 1 1.35524e-05 Iterations, force evaluations = 207 413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071345 | 0.071345 | 0.071345 | 0.0 | 56.16 Neigh | 0.01433 | 0.01433 | 0.01433 | 0.0 | 11.28 Comm | 0.018725 | 0.018725 | 0.018725 | 0.0 | 14.74 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Modify | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.13 Other | | 0.02244 | | | 17.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 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 : 1400514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400514 -235.33961 -235.33961 -82.240162 -108.45931 11.733427 -149.9946 -235.33961 0 1400600 -235.34104 -235.34104 -40.250724 -53.821296 -45.792214 -21.138664 -235.34104 0 1400700 -235.34165 -235.34165 -10.792818 -0.3236784 -6.176146 -25.878629 -235.34165 0 1400800 -235.34193 -235.34193 9.8903766 1.3866011 6.4179443 21.866584 -235.34193 0 1400900 -235.34208 -235.34208 -13.156797 -17.70633 -14.883225 -6.8808353 -235.34208 0 1401000 -235.34216 -235.34216 -4.1959864 0.03103195 -2.4487044 -10.170287 -235.34216 0 1401100 -235.34221 -235.34221 4.6841267 0.55628917 3.0424077 10.453683 -235.34221 0 1401200 -235.34225 -235.34225 -7.4026084 -9.9844583 -8.3699309 -3.8534359 -235.34225 0 1401300 -235.34247 -235.34247 0.17693906 1.6360819 3.0878854 -4.1931502 -235.34247 0 1401400 -235.34249 -235.34249 -0.46233468 -3.9449291 4.4155896 -1.8576645 -235.34249 0 1401500 -235.3425 -235.3425 -0.21339613 0.044815185 -0.17903971 -0.50596385 -235.3425 0 1401600 -235.3425 -235.3425 0.56069122 0.43518554 0.74845436 0.49843377 -235.3425 0 1401654 -235.3425 -235.3425 0.022096136 0.044435728 0.016018816 0.005833863 -235.3425 0 Loop time of 1.29411 on 1 procs for 1140 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.339607017 -235.342502613 -235.342502613 Force two-norm initial, final = 0.406554 0.000108009 Force max component initial, final = 0.321247 9.52124e-05 Final line search alpha, max atom move = 1 9.52124e-05 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54559 | 0.54559 | 0.54559 | 0.0 | 42.16 Neigh | 0.52281 | 0.52281 | 0.52281 | 0.0 | 40.40 Comm | 0.10958 | 0.10958 | 0.10958 | 0.0 | 8.47 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.08 Other | | 0.1149 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1296 Dangerous builds = 1143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401654 -235.37229 -235.37229 -11.558443 7.4441201 36.155131 -78.27458 -235.37229 0 1401700 -235.37276 -235.37276 18.524619 2.9161503 12.151838 40.505869 -235.37276 0 1401800 -235.37311 -235.37311 -16.945635 -22.837592 -19.037648 -8.9616651 -235.37311 0 1401900 -235.37321 -235.37321 -3.7473059 0.048413678 -2.2128213 -9.0775102 -235.37321 0 1402000 -235.37324 -235.37324 3.4153139 0.86743531 2.4134207 6.9650856 -235.37324 0 1402100 -235.37326 -235.37326 -3.2033711 -4.4151973 -3.6293293 -1.5655866 -235.37326 0 1402200 -235.37326 -235.37326 -0.75919093 1.0644035 -0.052061774 -3.2899145 -235.37326 0 1402300 -235.37329 -235.37329 -3.4374823 -3.2257975 -3.2929055 -3.793744 -235.37329 0 1402400 -235.3733 -235.3733 0.80072531 0.73499887 0.83557136 0.8316057 -235.3733 0 1402500 -235.3733 -235.3733 -0.11123871 -0.39919006 0.0027562994 0.062717619 -235.3733 0 1402600 -235.3733 -235.3733 -0.019259034 0.024139071 -0.044537292 -0.03737888 -235.3733 0 1402700 -235.3733 -235.3733 -0.047630719 -0.051098646 -0.053742437 -0.038051074 -235.3733 0 1402800 -235.3733 -235.3733 0.04078278 0.043960468 0.037339506 0.041048366 -235.3733 0 1402900 -235.3733 -235.3733 -0.012357978 -0.016616539 -0.022134514 0.0016771179 -235.3733 0 1403000 -235.3733 -235.3733 0.0014559933 0.0091420905 -5.6993695e-05 -0.0047171167 -235.3733 0 1403100 -235.3733 -235.3733 0.00020495226 0.00022015782 0.00020713504 0.00018756391 -235.3733 0 1403113 -235.3733 -235.3733 -2.0162605e-07 9.6813894e-07 6.1340851e-07 -2.1864256e-06 -235.3733 0 Loop time of 1.32286 on 1 procs for 1459 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.372294627 -235.373300834 -235.373300834 Force two-norm initial, final = 0.19706 2.68342e-08 Force max component initial, final = 0.167585 5.55304e-09 Final line search alpha, max atom move = 1 5.55304e-09 Iterations, force evaluations = 1459 2917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69328 | 0.69328 | 0.69328 | 0.0 | 52.41 Neigh | 0.44385 | 0.44385 | 0.44385 | 0.0 | 33.55 Comm | 0.081573 | 0.081573 | 0.081573 | 0.0 | 6.17 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.016867 | 0.016867 | 0.016867 | 0.0 | 1.28 Other | | 0.08704 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1052 Dangerous builds = 927 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403113 -235.40671 -235.40671 55.842553 112.48382 40.41517 14.628671 -235.40671 0 1403200 -235.40685 -235.40685 4.9555019 1.1980207 3.1951389 10.473346 -235.40685 0 1403300 -235.40687 -235.40687 -3.5304943 -4.701308 -4.0215894 -1.8685856 -235.40687 0 1403400 -235.40688 -235.40688 1.6062561 0.9907394 2.2637185 1.5643104 -235.40688 0 1403500 -235.40688 -235.40688 -0.18648491 -0.21984672 -0.35314211 0.013534081 -235.40688 0 1403600 -235.40688 -235.40688 0.0022232723 -0.002447114 0.0047149627 0.0044019681 -235.40688 0 1403700 -235.40688 -235.40688 0.0009763016 -4.8753924e-05 0.0010663449 0.0019113139 -235.40688 0 1403800 -235.40688 -235.40688 -0.00074163966 0.0017806777 -0.0020288352 -0.0019767615 -235.40688 0 1403900 -235.40688 -235.40688 -4.6046146e-05 -0.00033498428 -0.0002549878 0.00045183365 -235.40688 0 1404000 -235.40688 -235.40688 -7.6020571e-06 -1.3078452e-05 -1.8471284e-05 8.7435651e-06 -235.40688 0 1404100 -235.40688 -235.40688 -1.0196378e-05 -1.0096179e-05 -1.2408222e-05 -8.0847338e-06 -235.40688 0 1404171 -235.40688 -235.40688 2.3638406e-08 8.0715967e-08 9.4234042e-07 -9.5214117e-07 -235.40688 0 Loop time of 0.807625 on 1 procs for 1058 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.406713311 -235.406878095 -235.406878095 Force two-norm initial, final = 0.25917 2.89644e-09 Force max component initial, final = 0.240813 2.03904e-09 Final line search alpha, max atom move = 1 2.03904e-09 Iterations, force evaluations = 1058 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48404 | 0.48404 | 0.48404 | 0.0 | 59.93 Neigh | 0.1893 | 0.1893 | 0.1893 | 0.0 | 23.44 Comm | 0.035976 | 0.035976 | 0.035976 | 0.0 | 4.45 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.11 Other | | 0.09723 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 412 Dangerous builds = 365 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404171 -235.43461 -235.43461 79.922465 146.97412 36.568957 56.224324 -235.43461 0 1404200 -235.4347 -235.4347 -4.1417048 -5.3087037 -4.7998063 -2.3166044 -235.4347 0 1404300 -235.43471 -235.43471 -1.1122962 0.467832 -0.19213793 -3.6125828 -235.43471 0 1404400 -235.43472 -235.43472 5.3214096 0.20515877 2.3175421 13.441528 -235.43472 0 1404500 -235.43474 -235.43474 0.30847847 0.33665513 -0.041603961 0.63038424 -235.43474 0 1404600 -235.43474 -235.43474 -0.052146137 -0.08906799 -0.0088669852 -0.058503436 -235.43474 0 1404700 -235.43474 -235.43474 -0.049932641 0.010743884 -0.10295334 -0.057588463 -235.43474 0 1404800 -235.43474 -235.43474 -0.0032750895 0.00074043999 -0.0071844315 -0.0033812769 -235.43474 0 1404900 -235.43474 -235.43474 0.0011454338 0.0013844842 0.0011894132 0.00086240402 -235.43474 0 1404949 -235.43474 -235.43474 -0.00098257306 -0.0015472046 -7.2566719e-05 -0.0013279478 -235.43474 0 Loop time of 0.656915 on 1 procs for 778 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.434606158 -235.434737062 -235.434737062 Force two-norm initial, final = 0.346055 4.51137e-06 Force max component initial, final = 0.314689 3.31135e-06 Final line search alpha, max atom move = 1 3.31135e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37114 | 0.37114 | 0.37114 | 0.0 | 56.50 Neigh | 0.16743 | 0.16743 | 0.16743 | 0.0 | 25.49 Comm | 0.047451 | 0.047451 | 0.047451 | 0.0 | 7.22 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.10 Other | | 0.0701 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 393 Dangerous builds = 343 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404949 -235.45394 -235.45394 64.249921 124.07706 23.014846 45.657855 -235.45394 0 1405000 -235.45403 -235.45403 -0.69868712 -1.0425502 -0.94133589 -0.1121753 -235.45403 0 1405100 -235.45404 -235.45404 -0.046798328 -0.10811294 0.067982116 -0.10026416 -235.45404 0 1405200 -235.45404 -235.45404 -0.042799166 -0.033989788 -0.02984901 -0.064558699 -235.45404 0 1405300 -235.45404 -235.45404 -0.0029052061 -0.0021152006 -0.0016938224 -0.0049065952 -235.45404 0 1405400 -235.45404 -235.45404 1.3128407e-06 1.035297e-05 0.001978434 -0.0019848485 -235.45404 0 1405500 -235.45404 -235.45404 -1.7042421e-06 -3.6455546e-05 -1.2608937e-05 4.3951757e-05 -235.45404 0 1405600 -235.45404 -235.45404 -4.7494708e-06 6.9372743e-05 -7.7797126e-05 -5.8240301e-06 -235.45404 0 1405665 -235.45404 -235.45404 1.0355049e-05 1.2065418e-05 1.2545427e-05 6.4543033e-06 -235.45404 0 Loop time of 0.501386 on 1 procs for 716 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.453944573 -235.454040875 -235.454040875 Force two-norm initial, final = 0.287493 4.34667e-08 Force max component initial, final = 0.265709 2.68776e-08 Final line search alpha, max atom move = 1 2.68776e-08 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37256 | 0.37256 | 0.37256 | 0.0 | 74.31 Neigh | 0.050146 | 0.050146 | 0.050146 | 0.0 | 10.00 Comm | 0.012917 | 0.012917 | 0.012917 | 0.0 | 2.58 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.15 Other | | 0.0649 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 84 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405665 -235.46542 -235.46542 27.925917 74.953499 6.5156692 2.3085824 -235.46542 0 1405700 -235.46546 -235.46546 -7.2760416 -6.4668353 -6.5907579 -8.7705316 -235.46546 0 1405800 -235.46549 -235.46549 -1.6662127 -3.567245 -3.2160103 1.7846174 -235.46549 0 1405900 -235.46549 -235.46549 -0.049987 -0.0075706252 -0.014390669 -0.12799971 -235.46549 0 1406000 -235.46549 -235.46549 0.0013197126 0.0011068242 0.0018877473 0.00096456625 -235.46549 0 1406054 -235.46549 -235.46549 6.10736e-06 -1.2672737e-05 -1.7912432e-05 4.8907249e-05 -235.46549 0 Loop time of 0.377187 on 1 procs for 389 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.465417639 -235.465494321 -235.465494321 Force two-norm initial, final = 0.161887 4.81204e-07 Force max component initial, final = 0.160534 1.0477e-07 Final line search alpha, max atom move = 0.5 5.23852e-08 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21216 | 0.21216 | 0.21216 | 0.0 | 56.25 Neigh | 0.11658 | 0.11658 | 0.11658 | 0.0 | 30.91 Comm | 0.016757 | 0.016757 | 0.016757 | 0.0 | 4.44 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.09 Other | | 0.03128 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 362 Dangerous builds = 331 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406054 -235.47153 -235.47153 -16.385902 20.382661 -14.711384 -54.828982 -235.47153 0 1406100 -235.47179 -235.47179 -11.712425 -14.63879 -14.257591 -6.2408935 -235.47179 0 1406200 -235.47185 -235.47185 -4.59874 -1.6547067 -2.0166295 -10.124884 -235.47185 0 1406300 -235.47188 -235.47188 4.4260775 3.364312 3.5060852 6.4078354 -235.47188 0 1406400 -235.47189 -235.47189 -3.3122691 -4.1267645 -4.0143094 -1.7957333 -235.47189 0 1406500 -235.4719 -235.4719 -1.3126054 0.285948 0.07826764 -4.3020319 -235.4719 0 1406600 -235.47193 -235.47193 0.31763564 -0.090416377 -0.60261178 1.6459351 -235.47193 0 1406700 -235.47193 -235.47193 0.061842882 0.090189281 0.066643638 0.028695728 -235.47193 0 1406800 -235.47193 -235.47193 0.017540492 0.046426266 -0.013082403 0.019277612 -235.47193 0 1406900 -235.47193 -235.47193 0.010179668 -0.010002447 0.031265488 0.0092759622 -235.47193 0 1406918 -235.47193 -235.47193 0.013288417 0.014120145 0.022659952 0.0030851546 -235.47193 0 Loop time of 0.927487 on 1 procs for 864 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471532283 -235.471926388 -235.471926388 Force two-norm initial, final = 0.133559 6.19038e-05 Force max component initial, final = 0.117439 4.85336e-05 Final line search alpha, max atom move = 1 4.85336e-05 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43887 | 0.43887 | 0.43887 | 0.0 | 47.32 Neigh | 0.30284 | 0.30284 | 0.30284 | 0.0 | 32.65 Comm | 0.08271 | 0.08271 | 0.08271 | 0.0 | 8.92 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.08 Other | | 0.1022 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 857 Dangerous builds = 805 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406918 -235.47482 -235.47482 -37.661041 -5.2215931 -36.097372 -71.664158 -235.47482 0 1407000 -235.47504 -235.47504 9.2066437 4.2454954 4.2359523 19.138483 -235.47504 0 1407100 -235.47514 -235.47514 -8.1870711 -10.531365 -10.535795 -3.4940536 -235.47514 0 1407200 -235.47519 -235.47519 1.4049162 0.79053713 0.78352887 2.6406825 -235.47519 0 1407300 -235.4752 -235.4752 -2.2948097 -2.998514 -3.0033975 -0.88251753 -235.4752 0 1407400 -235.47524 -235.47524 0.71573748 0.69108266 0.69094839 0.7651814 -235.47524 0 1407500 -235.47525 -235.47525 1.1295725 0.88544083 1.4276205 1.0756561 -235.47525 0 1407600 -235.47525 -235.47525 0.003770556 -0.006907725 0.0017729513 0.016446442 -235.47525 0 1407700 -235.47525 -235.47525 -0.0013344525 0.0080158254 -0.0053502924 -0.0066688904 -235.47525 0 1407800 -235.47525 -235.47525 -0.0099403441 -0.0056330804 -0.010293779 -0.013894173 -235.47525 0 1407900 -235.47525 -235.47525 -0.0029990152 -0.0092983419 0.0027481024 -0.0024468059 -235.47525 0 1407958 -235.47525 -235.47525 -0.0076981832 -0.0054670857 -0.0042383134 -0.013389151 -235.47525 0 Loop time of 0.997234 on 1 procs for 1040 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.474820715 -235.475245909 -235.475245909 Force two-norm initial, final = 0.175554 3.3071e-05 Force max component initial, final = 0.153491 2.86812e-05 Final line search alpha, max atom move = 1 2.86812e-05 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43888 | 0.43888 | 0.43888 | 0.0 | 44.01 Neigh | 0.35566 | 0.35566 | 0.35566 | 0.0 | 35.66 Comm | 0.060189 | 0.060189 | 0.060189 | 0.0 | 6.04 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.09 Other | | 0.1415 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 839 Dangerous builds = 786 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407958 -235.47139 -235.47139 2.8562697 22.722864 -41.079637 26.925582 -235.47139 0 1408000 -235.47151 -235.47151 5.0892365 3.7451614 5.0762675 6.4462805 -235.47151 0 1408100 -235.47152 -235.47152 -0.19778984 0.08132779 -0.017600816 -0.6570965 -235.47152 0 1408200 -235.47152 -235.47152 -0.084630321 -0.070917634 -0.076012543 -0.10696079 -235.47152 0 1408300 -235.47152 -235.47152 -0.043283108 -0.036997424 -0.02632074 -0.066531161 -235.47152 0 1408400 -235.47152 -235.47152 0.043982416 0.050653302 0.056613467 0.02468048 -235.47152 0 1408500 -235.47152 -235.47152 -0.00089383271 -0.00088266239 -0.000853089 -0.00094574674 -235.47152 0 1408600 -235.47152 -235.47152 9.6114099e-05 6.4526035e-05 5.2713641e-05 0.00017110262 -235.47152 0 1408603 -235.47152 -235.47152 2.9329864e-05 4.4949963e-05 5.455529e-05 -1.1515662e-05 -235.47152 0 Loop time of 0.374991 on 1 procs for 645 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471388855 -235.471516548 -235.471516548 Force two-norm initial, final = 0.117763 1.65985e-07 Force max component initial, final = 0.0879755 1.16871e-07 Final line search alpha, max atom move = 1 1.16871e-07 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29458 | 0.29458 | 0.29458 | 0.0 | 78.56 Neigh | 0.024465 | 0.024465 | 0.024465 | 0.0 | 6.52 Comm | 0.0094292 | 0.0094292 | 0.0094292 | 0.0 | 2.51 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.15 Other | | 0.04584 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 52 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408603 -235.45626 -235.45626 48.417781 42.767091 -34.641936 137.12819 -235.45626 0 1408700 -235.45753 -235.45753 8.2211423 4.5280617 2.129202 18.006163 -235.45753 0 1408800 -235.45761 -235.45761 -9.2261144 -10.847838 -11.938521 -4.8919841 -235.45761 0 1408900 -235.45765 -235.45765 -2.9291942 -1.4409886 -0.49590714 -6.8506869 -235.45765 0 1409000 -235.45772 -235.45772 -0.15788346 8.1747709 13.510396 -22.158818 -235.45772 0 1409100 -235.45775 -235.45775 -8.0344877 -4.1866198 -11.053476 -8.8633677 -235.45775 0 1409200 -235.45775 -235.45775 -0.054959418 0.14186649 -0.10838561 -0.19835914 -235.45775 0 1409300 -235.45775 -235.45775 -0.013132719 -0.011638531 -0.0071011307 -0.020658495 -235.45775 0 1409301 -235.45775 -235.45775 0.013853463 0.02222659 0.018632172 0.00070162659 -235.45775 0 Loop time of 0.720103 on 1 procs for 698 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.456257657 -235.457752355 -235.457752355 Force two-norm initial, final = 0.326037 7.59055e-05 Force max component initial, final = 0.293673 4.76036e-05 Final line search alpha, max atom move = 1 4.76036e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42123 | 0.42123 | 0.42123 | 0.0 | 58.50 Neigh | 0.19679 | 0.19679 | 0.19679 | 0.0 | 27.33 Comm | 0.023891 | 0.023891 | 0.023891 | 0.0 | 3.32 Output | 0.012338 | 0.012338 | 0.012338 | 0.0 | 1.71 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.08 Other | | 0.06528 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 692 Dangerous builds = 605 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409301 -235.43199 -235.43199 79.6461 55.517509 -22.273016 205.69381 -235.43199 0 1409400 -235.4341 -235.4341 -6.4241753 -3.3976154 -0.63524654 -15.239664 -235.4341 0 1409500 -235.4342 -235.4342 5.5522117 3.2287805 1.203794 12.224061 -235.4342 0 1409600 -235.43424 -235.43424 -7.3847536 -8.5716911 -9.7569894 -3.8255805 -235.43424 0 1409700 -235.43434 -235.43434 -0.27590284 -4.044436 -4.1334695 7.350197 -235.43434 0 1409800 -235.43439 -235.43439 -0.1849529 2.5364852 -3.6331565 0.54181257 -235.43439 0 1409900 -235.4344 -235.4344 -1.2661944 -1.201217 -2.8788135 0.28144735 -235.4344 0 1410000 -235.4344 -235.4344 0.028259797 0.57062196 0.35179916 -0.83764173 -235.4344 0 1410100 -235.4344 -235.4344 -0.049807311 -0.032989758 -0.080103339 -0.036328835 -235.4344 0 1410200 -235.4344 -235.4344 -0.013717987 -0.037203222 -0.013371337 0.0094205985 -235.4344 0 1410300 -235.4344 -235.4344 -0.017656954 -0.025829384 -0.02570917 -0.0014323063 -235.4344 0 1410400 -235.4344 -235.4344 -0.0029200272 -0.0011259867 -0.0039040738 -0.0037300212 -235.4344 0 1410500 -235.4344 -235.4344 -0.0011072912 0.0051375036 -0.0073690726 -0.0010903046 -235.4344 0 1410600 -235.4344 -235.4344 0.00057246269 0.00032974185 0.00048833135 0.00089931488 -235.4344 0 1410700 -235.4344 -235.4344 2.4082681e-05 9.2656559e-05 -1.164784e-05 -8.7606768e-06 -235.4344 0 1410734 -235.4344 -235.4344 -3.0895999e-07 1.5947932e-06 1.9033057e-06 -4.4249789e-06 -235.4344 0 Loop time of 1.16663 on 1 procs for 1433 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.43198825 -235.434396948 -235.434396948 Force two-norm initial, final = 0.471323 4.5044e-08 Force max component initial, final = 0.440553 9.47322e-09 Final line search alpha, max atom move = 0.5 4.73661e-09 Iterations, force evaluations = 1433 2865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65257 | 0.65257 | 0.65257 | 0.0 | 55.94 Neigh | 0.33423 | 0.33423 | 0.33423 | 0.0 | 28.65 Comm | 0.063443 | 0.063443 | 0.063443 | 0.0 | 5.44 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.11 Other | | 0.1149 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 750 Dangerous builds = 651 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410734 -235.39823 -235.39823 109.16515 71.737883 4.2351993 251.52237 -235.39823 0 1410800 -235.40048 -235.40048 -11.934572 -13.644252 -15.998644 -6.1608203 -235.40048 0 1410900 -235.40055 -235.40055 -3.6007606 -1.9233917 -0.14766997 -8.7312203 -235.40055 0 1411000 -235.40059 -235.40059 4.150765 2.4774998 0.69511601 9.2796792 -235.40059 0 1411100 -235.40069 -235.40069 6.1244343 5.8724971 5.7817109 6.7190951 -235.40069 0 1411200 -235.40077 -235.40077 -4.6055595 -3.6510676 -2.7227814 -7.4428297 -235.40077 0 1411300 -235.40078 -235.40078 0.22626126 0.39548465 1.3617004 -1.0784012 -235.40078 0 1411400 -235.40078 -235.40078 -0.065166614 -0.010157128 -0.17335843 -0.011984286 -235.40078 0 1411500 -235.40078 -235.40078 -0.099515941 -0.13608512 -0.093735993 -0.068726714 -235.40078 0 1411600 -235.40078 -235.40078 -0.0063615874 0.0086195454 -0.0046704176 -0.02303389 -235.40078 0 1411700 -235.40078 -235.40078 -0.0084929154 -0.0046323224 -0.010943823 -0.0099026007 -235.40078 0 1411735 -235.40078 -235.40078 0.0068590366 0.0046234578 0.0091166648 0.0068369872 -235.40078 0 Loop time of 0.910028 on 1 procs for 1001 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.398225842 -235.400779846 -235.400779846 Force two-norm initial, final = 0.572394 2.79501e-05 Force max component initial, final = 0.538776 1.95392e-05 Final line search alpha, max atom move = 1 1.95392e-05 Iterations, force evaluations = 1001 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48731 | 0.48731 | 0.48731 | 0.0 | 53.55 Neigh | 0.23986 | 0.23986 | 0.23986 | 0.0 | 26.36 Comm | 0.073067 | 0.073067 | 0.073067 | 0.0 | 8.03 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.09 Other | | 0.1088 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 723 Dangerous builds = 630 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411735 -235.35342 -235.35342 143.86832 78.779971 48.971698 303.8533 -235.35342 0 1411800 -235.35584 -235.35584 -15.053401 -17.432176 -19.539913 -8.1881142 -235.35584 0 1411900 -235.35595 -235.35595 -4.5784676 -2.378363 -0.11913146 -11.237908 -235.35595 0 1412000 -235.35601 -235.35601 5.2984636 3.1807768 0.97354893 11.741065 -235.35601 0 1412100 -235.35611 -235.35611 43.196217 42.473668 43.109989 44.004994 -235.35611 0 1412200 -235.35623 -235.35623 -2.6846294 -2.2643913 -1.8807967 -3.9087001 -235.35623 0 1412300 -235.35625 -235.35625 -17.220224 -19.477484 -22.734188 -9.4490013 -235.35625 0 1412400 -235.35628 -235.35628 -0.66810946 -2.3559019 -1.1425327 1.4941062 -235.35628 0 1412500 -235.3563 -235.3563 0.99873627 0.52621426 0.7339987 1.7359959 -235.3563 0 1412600 -235.3563 -235.3563 0.03384002 -0.052376661 0.12253214 0.031364586 -235.3563 0 1412700 -235.3563 -235.3563 0.008043761 -0.0019425573 0.017612099 0.0084617411 -235.3563 0 1412740 -235.3563 -235.3563 0.009440926 -0.005792308 0.015397341 0.018717745 -235.3563 0 Loop time of 1.03682 on 1 procs for 1005 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.353416939 -235.356295586 -235.356295586 Force two-norm initial, final = 0.691889 5.35064e-05 Force max component initial, final = 0.650989 4.00901e-05 Final line search alpha, max atom move = 1 4.00901e-05 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43967 | 0.43967 | 0.43967 | 0.0 | 42.41 Neigh | 0.4076 | 0.4076 | 0.4076 | 0.0 | 39.31 Comm | 0.065916 | 0.065916 | 0.065916 | 0.0 | 6.36 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.09 Other | | 0.1225 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 934 Dangerous builds = 801 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412740 -235.29854 -235.29854 165.00692 51.233406 88.195645 355.5917 -235.29854 0 1412800 -235.30195 -235.30195 -68.803236 -80.477211 -96.422236 -29.510261 -235.30195 0 1412900 -235.30208 -235.30208 2.8759678 1.9468818 1.2444679 5.4365537 -235.30208 0 1413000 -235.30209 -235.30209 -2.1371969 -2.6139296 -3.0644759 -0.73318504 -235.30209 0 1413100 -235.30212 -235.30212 0.32985547 -0.13532715 -0.46804188 1.5929354 -235.30212 0 1413200 -235.30217 -235.30217 -2.8268427 -1.3229993 -3.1105674 -4.0469613 -235.30217 0 1413300 -235.30219 -235.30219 -2.5322085 -3.3598328 -1.9871673 -2.2496254 -235.30219 0 1413400 -235.30219 -235.30219 0.019117426 0.020404337 0.019036846 0.017911096 -235.30219 0 1413500 -235.30219 -235.30219 0.091839271 0.066504223 0.063779236 0.14523435 -235.30219 0 1413600 -235.30219 -235.30219 0.0061401586 0.0099279672 -7.444942e-05 0.0085669581 -235.30219 0 1413632 -235.30219 -235.30219 0.015767948 -0.0030803276 0.020454789 0.029929383 -235.30219 0 Loop time of 0.831758 on 1 procs for 892 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.298536675 -235.302189146 -235.302189146 Force two-norm initial, final = 0.804732 7.90277e-05 Force max component initial, final = 0.762032 6.41153e-05 Final line search alpha, max atom move = 1 6.41153e-05 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47348 | 0.47348 | 0.47348 | 0.0 | 56.93 Neigh | 0.23525 | 0.23525 | 0.23525 | 0.0 | 28.28 Comm | 0.026008 | 0.026008 | 0.026008 | 0.0 | 3.13 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.10 Other | | 0.09603 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 619 Dangerous builds = 529 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413632 -235.24044 -235.24044 233.93944 87.445057 148.4957 465.87756 -235.24044 0 1413700 -235.24608 -235.24608 -20.707361 -18.950195 -18.425786 -24.746103 -235.24608 0 1413800 -235.24632 -235.24632 -8.7008105 -15.341141 -18.608923 7.8476319 -235.24632 0 1413900 -235.24647 -235.24647 6.3124594 8.9214631 10.196577 -0.18066158 -235.24647 0 1414000 -235.24682 -235.24682 -2.7505486 -7.0807036 -8.7410758 7.5701337 -235.24682 0 1414100 -235.24702 -235.24702 2.5389406 1.6033617 1.2234822 4.7899779 -235.24702 0 1414200 -235.24702 -235.24702 -2.4711273 -3.0557528 -3.3568068 -1.0008224 -235.24702 0 1414300 -235.24703 -235.24703 -0.77216897 0.3076198 0.78443412 -3.4085608 -235.24703 0 1414400 -235.2471 -235.2471 -3.4495605 -4.1375442 -4.5082148 -1.7029225 -235.2471 0 1414500 -235.2471 -235.2471 -0.71389982 0.35046113 0.81485329 -3.3070139 -235.2471 0 1414600 -235.24716 -235.24716 -0.35014659 -1.4000612 -1.8792787 2.2289001 -235.24716 0 1414700 -235.24717 -235.24717 -2.2210775 -4.3187116 -2.0251238 -0.31939707 -235.24717 0 1414800 -235.24717 -235.24717 -0.44653433 -0.80381807 -0.13281553 -0.4029694 -235.24717 0 1414900 -235.24717 -235.24717 0.032805584 0.041146464 0.018536358 0.038733929 -235.24717 0 1414901 -235.24717 -235.24717 -0.0032273716 0.0043516769 -0.016055107 0.0020213152 -235.24717 0 Loop time of 1.48926 on 1 procs for 1269 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.240435529 -235.247172957 -235.247172957 Force two-norm initial, final = 1.07987 3.73681e-05 Force max component initial, final = 0.998659 3.44266e-05 Final line search alpha, max atom move = 1 3.44266e-05 Iterations, force evaluations = 1269 2537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63474 | 0.63474 | 0.63474 | 0.0 | 42.62 Neigh | 0.63685 | 0.63685 | 0.63685 | 0.0 | 42.76 Comm | 0.13469 | 0.13469 | 0.13469 | 0.0 | 9.04 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.08 Other | | 0.08159 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1600 Dangerous builds = 1414 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414901 -235.19688 -235.19688 331.0684 171.6678 224.11838 597.41903 -235.19688 0 1415000 -235.20791 -235.20791 10.057283 4.9291052 4.0149868 21.227756 -235.20791 0 1415100 -235.20807 -235.20807 -14.846426 -18.046818 -18.881024 -7.6114365 -235.20807 0 1415200 -235.20818 -235.20818 -5.8814809 -2.0568878 -1.3824263 -14.205129 -235.20818 0 1415300 -235.20828 -235.20828 6.8992786 3.4711961 2.8557333 14.370906 -235.20828 0 1415400 -235.20835 -235.20835 -10.571425 -12.845216 -13.447927 -5.4211327 -235.20835 0 1415500 -235.20841 -235.20841 -4.4069065 -1.5725594 -1.057302 -10.590858 -235.20841 0 1415600 -235.20847 -235.20847 5.2854305 2.6820367 2.2058894 10.968365 -235.20847 0 1415700 -235.20851 -235.20851 -8.2953215 -10.075482 -10.555459 -4.2550238 -235.20851 0 1415800 -235.20855 -235.20855 -3.5663453 -1.2906487 -0.87109448 -8.5372926 -235.20855 0 1415900 -235.20858 -235.20858 4.3380392 2.2246041 1.8386308 8.9508826 -235.20858 0 1416000 -235.20861 -235.20861 -6.879362 -8.3546615 -8.7528516 -3.5305729 -235.20861 0 1416100 -235.20864 -235.20864 -3.0342479 -1.1091382 -0.75489979 -7.2387057 -235.20864 0 1416200 -235.20866 -235.20866 3.8040012 2.082738 1.7740675 7.5551981 -235.20866 0 1416300 -235.20869 -235.20869 -5.7768716 -6.9784933 -7.3045992 -3.0475223 -235.20869 0 1416400 -235.20871 -235.20871 -2.7598683 -0.98107215 -0.65386109 -6.6446717 -235.20871 0 1416500 -235.20872 -235.20872 3.4451915 2.0497852 1.8050116 6.4807776 -235.20872 0 1416600 -235.20874 -235.20874 -4.9907275 -6.0027403 -6.2790036 -2.6904386 -235.20874 0 1416700 -235.20876 -235.20876 -2.2729914 -0.68889319 -0.39619045 -5.7338906 -235.20876 0 1416800 -235.20877 -235.20877 3.0787964 1.7961468 1.5716061 5.8686362 -235.20877 0 1416900 -235.20878 -235.20878 -4.4020676 -5.3032108 -5.5484183 -2.3545739 -235.20878 0 1417000 -235.2088 -235.2088 -1.8752185 -0.4570738 -0.19317991 -4.9754019 -235.2088 0 1417100 -235.20881 -235.20881 2.8285956 1.6450376 1.4387301 5.4020191 -235.20881 0 1417200 -235.20882 -235.20882 -3.8951857 -4.7213925 -4.9437987 -2.0203661 -235.20882 0 1417300 -235.20883 -235.20883 -1.5731461 -0.2757708 -0.03322501 -4.4104425 -235.20883 0 1417400 -235.20884 -235.20884 2.8160388 1.7597902 1.5800777 5.1082484 -235.20884 0 1417500 -235.20885 -235.20885 -3.3703659 -4.1593446 -4.3669541 -1.584799 -235.20885 0 1417600 -235.20886 -235.20886 -1.3256766 -0.094958504 0.13691156 -4.0189828 -235.20886 0 1417700 -235.20887 -235.20887 2.6727434 1.6887498 1.522904 4.8065764 -235.20887 0 1417800 -235.20888 -235.20888 -2.9089844 -3.6468688 -3.8372455 -1.242839 -235.20888 0 1417900 -235.20888 -235.20888 -1.1066758 0.097872048 0.32701795 -3.7449174 -235.20888 0 1418000 -235.20889 -235.20889 2.4745289 1.5329789 1.3737195 4.5168884 -235.20889 0 1418100 -235.20891 -235.20891 -0.12173542 0.26555512 0.34024081 -0.97100218 -235.20891 0 1418200 -235.2091 -235.2091 -1.1029073 -1.1262308 -1.0278966 -1.1545946 -235.2091 0 1418300 -235.2091 -235.2091 0.00026470261 0.038355441 0.015819043 -0.053380376 -235.2091 0 1418400 -235.2091 -235.2091 0.0083711004 0.031733804 0.041372269 -0.047992771 -235.2091 0 1418500 -235.2091 -235.2091 0.0038522717 0.0047023861 0.0060456123 0.0008088166 -235.2091 0 1418600 -235.2091 -235.2091 0.015336345 0.0074294269 0.016317134 0.022262474 -235.2091 0 1418663 -235.2091 -235.2091 -0.005445226 0.0024753211 -0.0055094168 -0.013301582 -235.2091 0 Loop time of 4.68741 on 1 procs for 3762 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196879253 -235.209104009 -235.209104009 Force two-norm initial, final = 1.43512 3.22068e-05 Force max component initial, final = 1.28121 2.85193e-05 Final line search alpha, max atom move = 1 2.85193e-05 Iterations, force evaluations = 3762 7523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8324 | 1.8324 | 1.8324 | 0.0 | 39.09 Neigh | 2.0692 | 2.0692 | 2.0692 | 0.0 | 44.14 Comm | 0.34141 | 0.34141 | 0.34141 | 0.0 | 7.28 Output | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.01 Modify | 0.019975 | 0.019975 | 0.019975 | 0.0 | 0.43 Other | | 0.4237 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 5366 Dangerous builds = 4812 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418663 -235.18587 -235.18587 340.18943 214.45954 240.46097 565.64777 -235.18587 0 1418700 -235.19327 -235.19327 -12.964076 -4.1764048 -3.6080828 -31.10774 -235.19327 0 1418800 -235.19365 -235.19365 13.202847 6.7103519 5.9180276 26.980161 -235.19365 0 1418900 -235.19388 -235.19388 -17.302054 -21.119101 -21.884308 -8.9027547 -235.19388 0 1419000 -235.19403 -235.19403 -6.6291479 -2.2509245 -1.706677 -15.929842 -235.19403 0 1419100 -235.19459 -235.19459 -1.7449448 -3.4660255 -3.7578865 1.9890775 -235.19459 0 1419200 -235.1946 -235.1946 2.4961842 3.3550999 3.5176356 0.61581707 -235.1946 0 1419300 -235.19461 -235.19461 -3.2189879 -2.6943249 -2.6534509 -4.309188 -235.19461 0 1419400 -235.19462 -235.19462 -1.5019506 -3.0459283 -3.3049877 1.8450642 -235.19462 0 1419500 -235.19463 -235.19463 2.6762612 3.4136312 3.559744 1.0554085 -235.19463 0 1419600 -235.19464 -235.19464 -2.9600836 -2.3821437 -2.3296795 -4.1684275 -235.19464 0 1419700 -235.19465 -235.19465 -1.426529 -2.8331827 -3.0693025 1.6228983 -235.19465 0 1419800 -235.19465 -235.19465 2.8760172 3.4896271 3.6187916 1.519633 -235.19465 0 1419900 -235.19466 -235.19466 -2.8154205 -2.1639252 -2.0986462 -4.1836901 -235.19466 0 1420000 -235.19467 -235.19467 -1.4529364 -2.7075234 -2.9201374 1.2688515 -235.19467 0 1420100 -235.19468 -235.19468 0.04143387 1.314764 1.5101253 -2.7005877 -235.19468 0 1420200 -235.19484 -235.19484 -0.307412 -0.77099053 0.019484022 -0.17072949 -235.19484 0 1420300 -235.19484 -235.19484 -0.21904689 -0.31082497 -0.0029772688 -0.34333844 -235.19484 0 1420400 -235.19484 -235.19484 0.37395731 0.3210289 0.3608826 0.43996044 -235.19484 0 1420500 -235.19484 -235.19484 0.071234075 0.10199601 0.04159967 0.070106539 -235.19484 0 1420600 -235.19484 -235.19484 0.0019309848 -0.017954205 0.011538591 0.012208569 -235.19484 0 1420700 -235.19484 -235.19484 0.0078173456 0.0056682671 -0.0018855397 0.019669309 -235.19484 0 1420769 -235.19484 -235.19484 -0.012725931 -0.013383401 -0.013148875 -0.011645517 -235.19484 0 Loop time of 2.33398 on 1 procs for 2106 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.185868913 -235.194844625 -235.194844625 Force two-norm initial, final = 1.4106 5.07807e-05 Force max component initial, final = 1.21388 2.87397e-05 Final line search alpha, max atom move = 1 2.87397e-05 Iterations, force evaluations = 2106 4212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1168 | 1.1168 | 1.1168 | 0.0 | 47.85 Neigh | 0.90885 | 0.90885 | 0.90885 | 0.0 | 38.94 Comm | 0.13342 | 0.13342 | 0.13342 | 0.0 | 5.72 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.02 Modify | 0.0018702 | 0.0018702 | 0.0018702 | 0.0 | 0.08 Other | | 0.1727 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 2428 Dangerous builds = 2166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420769 -235.19408 -235.19408 62.088823 49.488587 42.244255 94.533628 -235.19408 0 1420800 -235.1943 -235.1943 5.1432899 5.3747592 5.4846872 4.5704232 -235.1943 0 1420900 -235.19433 -235.19433 0.2864998 0.46860603 0.2845953 0.10629808 -235.19433 0 1421000 -235.19433 -235.19433 -0.057273686 0.066399673 -0.11872879 -0.11949194 -235.19433 0 1421100 -235.19433 -235.19433 -0.030527903 -0.084598828 0.016394416 -0.023379295 -235.19433 0 1421200 -235.19433 -235.19433 -0.028434666 -0.015857996 -0.061965859 -0.0074801414 -235.19433 0 1421300 -235.19433 -235.19433 -0.033509634 0.0044384106 -0.072520477 -0.032446835 -235.19433 0 1421400 -235.19433 -235.19433 -0.021626475 -0.040195608 -0.015877601 -0.0088062174 -235.19433 0 1421500 -235.19433 -235.19433 -0.014083624 -0.01121314 -0.019066157 -0.011971574 -235.19433 0 1421600 -235.19433 -235.19433 2.5774741e-05 3.3234739e-05 3.1500079e-05 1.2589405e-05 -235.19433 0 1421700 -235.19433 -235.19433 4.6803868e-06 5.3538797e-07 4.9890925e-06 8.51668e-06 -235.19433 0 1421800 -235.19433 -235.19433 3.592328e-08 2.4161744e-07 -2.4412903e-08 -1.094347e-07 -235.19433 0 1421830 -235.19433 -235.19433 -5.1595041e-09 -4.67723e-09 -5.0857059e-09 -5.7155763e-09 -235.19433 0 Loop time of 0.677196 on 1 procs for 1061 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.194076109 -235.194334254 -235.194334254 Force two-norm initial, final = 0.248592 7.78456e-11 Force max component initial, final = 0.202983 2.63607e-11 Final line search alpha, max atom move = 0.5 1.31804e-11 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49107 | 0.49107 | 0.49107 | 0.0 | 72.52 Neigh | 0.031434 | 0.031434 | 0.031434 | 0.0 | 4.64 Comm | 0.066775 | 0.066775 | 0.066775 | 0.0 | 9.86 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.14 Other | | 0.08678 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 137 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421830 -235.19241 -235.19241 284.03162 198.17678 233.25845 420.65962 -235.19241 0 1421900 -235.19525 -235.19525 3.3246238 5.2653454 5.5761335 -0.86760747 -235.19525 0 1422000 -235.19528 -235.19528 -5.1465973 -4.5561192 -4.5182808 -6.3653917 -235.19528 0 1422100 -235.1953 -235.1953 -1.9226879 -3.9078889 -4.1918151 2.3316402 -235.1953 0 1422200 -235.19538 -235.19538 -18.354849 -4.5731111 -11.382331 -39.109105 -235.19538 0 1422300 -235.19545 -235.19545 3.0754 2.2101496 2.115587 4.9004635 -235.19545 0 1422400 -235.19547 -235.19547 3.7855578 5.7214409 6.0509714 -0.41573899 -235.19547 0 1422500 -235.19548 -235.19548 -0.33180968 -0.069504095 -0.67863804 -0.24728691 -235.19548 0 1422600 -235.19548 -235.19548 -0.28581798 -0.32295654 -0.32612778 -0.20836961 -235.19548 0 1422700 -235.19548 -235.19548 -0.06886395 -0.10657297 -0.0034318822 -0.096587 -235.19548 0 1422800 -235.19548 -235.19548 -0.053964895 0.01455281 -0.053252049 -0.12319545 -235.19548 0 1422900 -235.19548 -235.19548 -0.038155854 -0.028895487 0.018627114 -0.10419919 -235.19548 0 1423000 -235.19548 -235.19548 0.0072790758 0.0087199508 0.0076244364 0.0054928404 -235.19548 0 1423100 -235.19548 -235.19548 -0.013272185 -0.0093574728 -0.0092575292 -0.021201554 -235.19548 0 1423107 -235.19548 -235.19548 -0.0054094209 -0.0068127807 -0.0061317096 -0.0032837724 -235.19548 0 Loop time of 1.17112 on 1 procs for 1277 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192412331 -235.195478789 -235.195478789 Force two-norm initial, final = 1.12321 2.1319e-05 Force max component initial, final = 0.903329 1.4637e-05 Final line search alpha, max atom move = 1 1.4637e-05 Iterations, force evaluations = 1277 2553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67913 | 0.67913 | 0.67913 | 0.0 | 57.99 Neigh | 0.32148 | 0.32148 | 0.32148 | 0.0 | 27.45 Comm | 0.05164 | 0.05164 | 0.05164 | 0.0 | 4.41 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.10 Other | | 0.1175 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 825 Dangerous builds = 717 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423107 -235.19559 -235.19559 281.71595 209.86357 236.61145 398.67282 -235.19559 0 1423200 -235.19768 -235.19768 -11.749499 -14.493864 -14.752484 -6.0021493 -235.19768 0 1423300 -235.19774 -235.19774 -4.4399556 -1.4773779 -1.2857919 -10.556697 -235.19774 0 1423400 -235.19778 -235.19778 4.9888413 2.741884 2.5997148 9.6249251 -235.19778 0 1423500 -235.19793 -235.19793 -3.4186867 -3.5835617 -3.6134021 -3.0590963 -235.19793 0 1423600 -235.198 -235.198 -0.048381608 -0.34391666 -0.34795264 0.54672447 -235.198 0 1423700 -235.19802 -235.19802 0.015750184 0.058362495 -0.11005513 0.098943192 -235.19802 0 1423800 -235.19802 -235.19802 0.13390374 0.24075259 0.057054958 0.10390366 -235.19802 0 1423900 -235.19802 -235.19802 -0.0067978894 -0.032507308 0.0171521 -0.0050384597 -235.19802 0 1424000 -235.19802 -235.19802 -0.017538619 -0.029476463 0.011619245 -0.034758638 -235.19802 0 1424100 -235.19802 -235.19802 -0.015729552 -0.005622618 0.0028473298 -0.044413367 -235.19802 0 1424200 -235.19802 -235.19802 0.0028626895 0.0025651309 0.0031779161 0.0028450215 -235.19802 0 1424300 -235.19802 -235.19802 0.00039745042 6.0833992e-05 0.00039169691 0.00073982037 -235.19802 0 1424328 -235.19802 -235.19802 4.5198232e-05 7.4896353e-05 8.3145107e-05 -2.2446765e-05 -235.19802 0 Loop time of 1.0762 on 1 procs for 1221 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195590073 -235.198022102 -235.198022102 Force two-norm initial, final = 1.09816 2.5059e-07 Force max component initial, final = 0.856438 1.78657e-07 Final line search alpha, max atom move = 1 1.78657e-07 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55346 | 0.55346 | 0.55346 | 0.0 | 51.43 Neigh | 0.33937 | 0.33937 | 0.33937 | 0.0 | 31.53 Comm | 0.049396 | 0.049396 | 0.049396 | 0.0 | 4.59 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.10 Other | | 0.1327 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 762 Dangerous builds = 671 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424328 -235.19915 -235.19915 270.80337 210.56374 227.65348 374.1929 -235.19915 0 1424400 -235.201 -235.201 -2.6004871 -0.80965665 -0.75266345 -6.2391412 -235.201 0 1424500 -235.20102 -235.20102 3.2941438 1.9125271 1.8733794 6.0965248 -235.20102 0 1424600 -235.20103 -235.20103 -4.0015893 -4.9713819 -5.0149951 -2.0183908 -235.20103 0 1424700 -235.20109 -235.20109 -4.4487637 -6.9505932 -7.0427568 0.64705899 -235.20109 0 1424800 -235.20114 -235.20114 2.0194176 2.8382025 2.9417192 0.27833104 -235.20114 0 1424900 -235.20116 -235.20116 0.39300714 -1.3138507 1.3553479 1.1375242 -235.20116 0 1425000 -235.20116 -235.20116 -0.066468919 0.15348369 -0.44612502 0.093234577 -235.20116 0 1425100 -235.20116 -235.20116 0.049949665 0.079486836 0.054959937 0.015402222 -235.20116 0 1425200 -235.20116 -235.20116 0.0023276223 0.0057814098 0.0034755451 -0.0022740879 -235.20116 0 1425300 -235.20116 -235.20116 0.00017237402 -3.3712685e-05 0.00042783603 0.0001229987 -235.20116 0 1425391 -235.20116 -235.20116 4.7218537e-08 1.1994964e-05 -9.7865529e-06 -2.0667556e-06 -235.20116 0 Loop time of 0.964348 on 1 procs for 1063 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.199151063 -235.201161474 -235.201161474 Force two-norm initial, final = 1.04881 1.45672e-07 Force max component initial, final = 0.804143 4.30165e-08 Final line search alpha, max atom move = 0.5 2.15082e-08 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54546 | 0.54546 | 0.54546 | 0.0 | 56.56 Neigh | 0.2891 | 0.2891 | 0.2891 | 0.0 | 29.98 Comm | 0.030185 | 0.030185 | 0.030185 | 0.0 | 3.13 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.09 Other | | 0.09855 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 752 Dangerous builds = 655 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425391 -235.2029 -235.2029 241.2783 192.98241 203.31699 327.53549 -235.2029 0 1425400 -235.20341 -235.20341 -2.0167072 4.1988159 3.9743178 -14.223255 -235.20341 0 1425500 -235.20407 -235.20407 8.9369395 4.6542249 4.6076444 17.548949 -235.20407 0 1425600 -235.20415 -235.20415 -9.6413999 -12.003486 -12.043512 -4.8772013 -235.20415 0 1425700 -235.20419 -235.20419 -3.6103276 -1.150578 -1.1273028 -8.553102 -235.20419 0 1425800 -235.20423 -235.20423 -2.0694889 -4.546325 -4.5771694 2.9150278 -235.20423 0 1425900 -235.20425 -235.20425 2.5234363 3.726402 3.7424356 0.10147124 -235.20425 0 1426000 -235.20426 -235.20426 -3.597973 -3.0641026 -3.062731 -4.6670853 -235.20426 0 1426100 -235.20431 -235.20431 -1.0893584 -0.58021557 -0.57701915 -2.1108406 -235.20431 0 1426200 -235.20436 -235.20436 -0.18640346 0.22370084 -0.6874637 -0.095447531 -235.20436 0 1426300 -235.20437 -235.20437 -0.22902953 -0.40791429 -0.33253451 0.053360193 -235.20437 0 1426400 -235.20437 -235.20437 0.097592598 0.21291018 -0.0073651756 0.087232791 -235.20437 0 1426500 -235.20437 -235.20437 0.2821557 0.26803707 0.2772181 0.30121195 -235.20437 0 1426600 -235.20437 -235.20437 -0.00060384792 -0.0020405483 0.0006094292 -0.00038042463 -235.20437 0 1426700 -235.20437 -235.20437 -0.0010754492 -0.0010993198 -0.00199013 -0.00013689763 -235.20437 0 1426741 -235.20437 -235.20437 0.00027163088 0.00023102833 0.00025450812 0.00032935619 -235.20437 0 Loop time of 1.4255 on 1 procs for 1350 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202899748 -235.204366291 -235.204366291 Force two-norm initial, final = 0.930503 1.11234e-06 Force max component initial, final = 0.704118 7.0813e-07 Final line search alpha, max atom move = 1 7.0813e-07 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60951 | 0.60951 | 0.60951 | 0.0 | 42.76 Neigh | 0.63697 | 0.63697 | 0.63697 | 0.0 | 44.68 Comm | 0.085279 | 0.085279 | 0.085279 | 0.0 | 5.98 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.08 Other | | 0.09229 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1307 Dangerous builds = 1180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426741 -235.20633 -235.20633 195.4191 159.67268 165.48493 261.09967 -235.20633 0 1426800 -235.20705 -235.20705 -5.2491946 -2.4775312 -2.4807443 -10.789308 -235.20705 0 1426900 -235.20709 -235.20709 4.9334433 2.6924188 2.6952857 9.4126253 -235.20709 0 1427000 -235.20712 -235.20712 -5.5508254 -6.8838841 -6.8842436 -2.8843485 -235.20712 0 1427100 -235.20714 -235.20714 -1.9493465 -0.33923323 -0.34172188 -5.1670844 -235.20714 0 1427200 -235.20715 -235.20715 2.9951247 1.8136675 1.815994 5.3557124 -235.20715 0 1427300 -235.20716 -235.20716 -2.5957801 -3.4018629 -3.4016488 -0.98382861 -235.20716 0 1427400 -235.20716 -235.20716 -1.1035505 0.29897799 0.29671833 -3.9063479 -235.20716 0 1427500 -235.20722 -235.20722 -11.117085 -10.883942 -10.632511 -11.834803 -235.20722 0 1427600 -235.20722 -235.20722 -0.12679031 -0.16544884 -0.33868289 0.12376081 -235.20722 0 1427700 -235.20722 -235.20722 -0.00059905634 -0.004955413 -0.0091735987 0.012331843 -235.20722 0 1427800 -235.20722 -235.20722 -0.0011819487 -0.0040299335 -0.02269043 0.023174518 -235.20722 0 1427900 -235.20722 -235.20722 2.6380571e-05 0.00040547159 0.00010108318 -0.00042741306 -235.20722 0 1428000 -235.20722 -235.20722 1.2545094e-05 -3.2178952e-06 1.1276423e-05 2.9576754e-05 -235.20722 0 1428050 -235.20722 -235.20722 5.1654793e-08 1.0867276e-07 3.5180538e-07 -3.0551377e-07 -235.20722 0 Loop time of 1.33929 on 1 procs for 1309 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206329734 -235.207222805 -235.207222805 Force two-norm initial, final = 0.751024 2.60158e-09 Force max component initial, final = 0.561468 7.56641e-10 Final line search alpha, max atom move = 1 7.56641e-10 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6964 | 0.6964 | 0.6964 | 0.0 | 52.00 Neigh | 0.44107 | 0.44107 | 0.44107 | 0.0 | 32.93 Comm | 0.06713 | 0.06713 | 0.06713 | 0.0 | 5.01 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.08 Other | | 0.1334 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1260 Dangerous builds = 1164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428050 -235.20888 -235.20888 132.30959 110.92951 111.56532 174.43395 -235.20888 0 1428100 -235.20909 -235.20909 -14.832828 -13.485512 -13.492007 -17.520963 -235.20909 0 1428200 -235.20918 -235.20918 -3.4303644 -7.354254 -7.3460015 4.4091623 -235.20918 0 1428300 -235.20921 -235.20921 2.5263045 3.927925 3.9245803 -0.27359191 -235.20921 0 1428400 -235.20922 -235.20922 -3.3263987 -2.7894515 -2.7918098 -4.3979349 -235.20922 0 1428500 -235.20926 -235.20926 5.2710478 5.8326119 5.7515351 4.2289964 -235.20926 0 1428600 -235.20927 -235.20927 -0.12773693 -0.18886039 -0.01837235 -0.17597807 -235.20927 0 1428700 -235.20927 -235.20927 0.13088321 0.0981304 0.15325081 0.14126842 -235.20927 0 1428800 -235.20927 -235.20927 0.0091670983 -0.01560969 0.0017848203 0.041326164 -235.20927 0 1428807 -235.20927 -235.20927 0.00047035075 0.00053903086 0.0016487094 -0.00077668802 -235.20927 0 Loop time of 0.808598 on 1 procs for 757 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208877413 -235.20926856 -235.20926856 Force two-norm initial, final = 0.507129 7.82125e-06 Force max component initial, final = 0.375194 3.54665e-06 Final line search alpha, max atom move = 1 3.54665e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44569 | 0.44569 | 0.44569 | 0.0 | 55.12 Neigh | 0.25022 | 0.25022 | 0.25022 | 0.0 | 30.95 Comm | 0.045644 | 0.045644 | 0.045644 | 0.0 | 5.64 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.09 Other | | 0.06621 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 725 Dangerous builds = 659 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428807 -235.20992 -235.20992 45.002472 38.582301 37.622244 58.802872 -235.20992 0 1428900 -235.20996 -235.20996 -0.9619681 0.33556624 0.33365305 -3.5551236 -235.20996 0 1429000 -235.20997 -235.20997 -0.11615731 0.069366066 0.033511761 -0.45134977 -235.20997 0 1429100 -235.20997 -235.20997 -0.3935424 -1.0026796 0.13444425 -0.31239183 -235.20997 0 1429200 -235.20997 -235.20997 -0.011667056 -0.016067749 -0.0086487275 -0.01028469 -235.20997 0 1429300 -235.20997 -235.20997 0.010162505 0.010246067 0.019922652 0.00031879545 -235.20997 0 1429338 -235.20997 -235.20997 -0.0099441993 -0.0079258006 -0.0054392787 -0.016467519 -235.20997 0 Loop time of 0.430458 on 1 procs for 531 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.209924279 -235.209968544 -235.209968544 Force two-norm initial, final = 0.172226 4.3099e-05 Force max component initial, final = 0.126501 3.54275e-05 Final line search alpha, max atom move = 1 3.54275e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22692 | 0.22692 | 0.22692 | 0.0 | 52.72 Neigh | 0.10854 | 0.10854 | 0.10854 | 0.0 | 25.21 Comm | 0.028795 | 0.028795 | 0.028795 | 0.0 | 6.69 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.09 Other | | 0.06572 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 264 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429338 -235.20899 -235.20899 -58.722629 -50.332357 -49.486665 -76.348866 -235.20899 0 1429400 -235.20907 -235.20907 -0.20497132 -0.21035722 -0.2524294 -0.15212735 -235.20907 0 1429500 -235.20907 -235.20907 -0.098440116 -0.24289375 -0.059618897 0.0071922971 -235.20907 0 1429600 -235.20907 -235.20907 -0.054377228 0.033815851 -0.040118523 -0.15682901 -235.20907 0 1429700 -235.20907 -235.20907 0.0016847584 0.0022053085 0.0020343821 0.00081458463 -235.20907 0 1429732 -235.20907 -235.20907 1.3450508e-07 7.0593655e-06 5.6392772e-06 -1.2295127e-05 -235.20907 0 Loop time of 0.238304 on 1 procs for 394 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.208994045 -235.209066984 -235.209066984 Force two-norm initial, final = 0.224501 3.93196e-07 Force max component initial, final = 0.164257 8.91226e-08 Final line search alpha, max atom move = 0.5 4.45613e-08 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1648 | 0.1648 | 0.1648 | 0.0 | 69.16 Neigh | 0.0097759 | 0.0097759 | 0.0097759 | 0.0 | 4.10 Comm | 0.0063674 | 0.0063674 | 0.0063674 | 0.0 | 2.67 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.14 Other | | 0.05697 | | | 23.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 50 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429732 -235.20643 -235.20643 -147.27547 -124.22441 -125.94822 -191.65377 -235.20643 0 1429800 -235.20679 -235.20679 5.3075601 3.6558218 3.6611643 8.6056942 -235.20679 0 1429900 -235.20686 -235.20686 11.206676 4.3615544 4.3730424 24.885431 -235.20686 0 1430000 -235.20688 -235.20688 1.5719835 2.1385342 0.72570138 1.8517149 -235.20688 0 1430100 -235.20688 -235.20688 -0.0099584891 0.17362439 -0.083451304 -0.12004855 -235.20688 0 1430200 -235.20688 -235.20688 -0.058471565 -0.079480404 -0.12396814 0.02803385 -235.20688 0 1430300 -235.20688 -235.20688 -0.022772552 -0.063291216 0.037686253 -0.042712694 -235.20688 0 1430400 -235.20688 -235.20688 -0.048703749 -0.070971343 -0.049489753 -0.025650151 -235.20688 0 1430500 -235.20688 -235.20688 0.00067939752 0.00052542965 0.0060105694 -0.0044978065 -235.20688 0 1430600 -235.20688 -235.20688 0.0018333952 -0.00047217539 0.00085126764 0.0051210935 -235.20688 0 1430700 -235.20688 -235.20688 0.022646363 0.026674288 0.021822016 0.019442786 -235.20688 0 1430762 -235.20688 -235.20688 -0.00066327961 -0.00056710502 -0.0016065864 0.00018385262 -235.20688 0 Loop time of 0.72619 on 1 procs for 1030 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206426368 -235.206880272 -235.206880272 Force two-norm initial, final = 0.563017 4.73688e-06 Force max component initial, final = 0.412294 3.45575e-06 Final line search alpha, max atom move = 1 3.45575e-06 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41729 | 0.41729 | 0.41729 | 0.0 | 57.46 Neigh | 0.13246 | 0.13246 | 0.13246 | 0.0 | 18.24 Comm | 0.061235 | 0.061235 | 0.061235 | 0.0 | 8.43 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.016879 | 0.016879 | 0.016879 | 0.0 | 2.32 Other | | 0.09816 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 324 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430762 -235.203 -235.203 -209.14084 -172.5526 -180.68075 -274.18916 -235.203 0 1430800 -235.20389 -235.20389 -4.3573875 -1.3922393 -7.9323965 -3.7475267 -235.20389 0 1430900 -235.20395 -235.20395 -8.2578199 -6.7023302 -9.9830888 -8.0880407 -235.20395 0 1431000 -235.20396 -235.20396 0.50254474 0.38401205 0.68746237 0.4361598 -235.20396 0 1431100 -235.20396 -235.20396 0.13288248 0.15113385 0.1645584 0.082955199 -235.20396 0 1431200 -235.20396 -235.20396 -0.12903977 -0.095703294 -0.19661781 -0.094798198 -235.20396 0 1431300 -235.20396 -235.20396 -0.03439769 -0.041113479 -0.03922105 -0.022858542 -235.20396 0 1431400 -235.20396 -235.20396 -0.01818416 -0.035700469 -0.01140192 -0.007450091 -235.20396 0 1431500 -235.20396 -235.20396 -0.028110009 -0.023905094 -0.020610561 -0.039814372 -235.20396 0 1431600 -235.20396 -235.20396 -0.00048190297 -0.00220818 0.00085706836 -9.4597222e-05 -235.20396 0 1431700 -235.20396 -235.20396 -2.9070043e-05 -0.00017234813 0.00011114237 -2.6004367e-05 -235.20396 0 1431708 -235.20396 -235.20396 -5.7897586e-05 -5.6553257e-05 -6.0209158e-05 -5.6930343e-05 -235.20396 0 Loop time of 0.561134 on 1 procs for 946 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203003103 -235.203958469 -235.203958469 Force two-norm initial, final = 0.800588 2.37647e-07 Force max component initial, final = 0.589744 1.2948e-07 Final line search alpha, max atom move = 1 1.2948e-07 Iterations, force evaluations = 946 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43437 | 0.43437 | 0.43437 | 0.0 | 77.41 Neigh | 0.026036 | 0.026036 | 0.026036 | 0.0 | 4.64 Comm | 0.055032 | 0.055032 | 0.055032 | 0.0 | 9.81 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.04 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.14 Other | | 0.04469 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431708 -235.19924 -235.19924 -252.02455 -203.72378 -218.52923 -333.82063 -235.19924 0 1431800 -235.20029 -235.20029 6.482996 14.604087 14.937237 -10.092337 -235.20029 0 1431900 -235.20048 -235.20048 -7.9096616 -6.6873501 -6.6618371 -10.379797 -235.20048 0 1432000 -235.20055 -235.20055 -2.2447645 -6.2945201 -6.4494679 6.0096946 -235.20055 0 1432100 -235.20058 -235.20058 2.4428018 4.2518777 4.329669 -1.2531413 -235.20058 0 1432200 -235.20061 -235.20061 -5.1877081 -4.762365 -4.7613607 -6.0393987 -235.20061 0 1432300 -235.20062 -235.20062 -1.2679007 -3.3159443 -3.3964407 2.9086828 -235.20062 0 1432400 -235.20063 -235.20063 2.6109446 3.5045024 3.5472644 0.78106693 -235.20063 0 1432500 -235.20073 -235.20073 1.8696928 1.5674468 0.54867427 3.4929574 -235.20073 0 1432600 -235.20074 -235.20074 0.55438755 1.7527869 1.7184772 -1.8081015 -235.20074 0 1432700 -235.20074 -235.20074 0.070282084 0.2144583 0.0086789968 -0.012291046 -235.20074 0 1432800 -235.20074 -235.20074 0.01423314 0.0030590521 0.049430901 -0.0097905319 -235.20074 0 1432900 -235.20074 -235.20074 0.0067601002 0.0053385632 0.012420922 0.0025208157 -235.20074 0 1433000 -235.20074 -235.20074 0.015129133 0.0017530661 0.01937308 0.024261252 -235.20074 0 1433100 -235.20074 -235.20074 0.015356283 0.00051818684 0.023751907 0.021798755 -235.20074 0 1433132 -235.20074 -235.20074 -0.00025174882 -0.0021928951 0.00049823662 0.00093941199 -235.20074 0 Loop time of 1.5002 on 1 procs for 1424 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199243535 -235.200736445 -235.200736445 Force two-norm initial, final = 0.966697 5.58808e-06 Force max component initial, final = 0.717821 4.71411e-06 Final line search alpha, max atom move = 1 4.71411e-06 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73618 | 0.73618 | 0.73618 | 0.0 | 49.07 Neigh | 0.52721 | 0.52721 | 0.52721 | 0.0 | 35.14 Comm | 0.094443 | 0.094443 | 0.094443 | 0.0 | 6.30 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.08 Other | | 0.141 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 1426 Dangerous builds = 1364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433132 -235.19569 -235.19569 -274.51019 -214.91109 -239.77273 -368.84676 -235.19569 0 1433200 -235.19674 -235.19674 9.7355698 21.021856 22.013178 -13.828324 -235.19674 0 1433300 -235.19723 -235.19723 -10.581774 -8.6359569 -8.5307861 -14.578579 -235.19723 0 1433400 -235.19736 -235.19736 -2.8632823 -8.0651519 -8.4823524 7.9576573 -235.19736 0 1433500 -235.19742 -235.19742 4.1607492 6.0502254 6.2298801 0.20214213 -235.19742 0 1433600 -235.19745 -235.19745 -6.0321685 -5.3104452 -5.2842822 -7.5017781 -235.19745 0 1433700 -235.19748 -235.19748 -1.9899867 -4.3432648 -4.5391219 2.9124266 -235.19748 0 1433800 -235.19749 -235.19749 2.5108429 3.7633652 3.8795007 -0.11033722 -235.19749 0 1433900 -235.19757 -235.19757 -1.4924119 -3.1444746 -3.2889726 1.9562115 -235.19757 0 1434000 -235.19757 -235.19757 3.0660532 3.5475221 3.6021043 2.0485333 -235.19757 0 1434100 -235.19762 -235.19762 -0.41139015 0.79167947 0.89705472 -2.9229047 -235.19762 0 1434200 -235.19764 -235.19764 -0.43348266 -0.31171294 -0.21034093 -0.77839412 -235.19764 0 1434300 -235.19764 -235.19764 -1.7116372 -3.024113 -0.85297791 -1.2578206 -235.19764 0 1434400 -235.19764 -235.19764 -0.031048909 -0.11188812 0.11223668 -0.093495291 -235.19764 0 1434500 -235.19764 -235.19764 -0.017496586 -0.026416907 -0.025277663 -0.00079518755 -235.19764 0 1434600 -235.19764 -235.19764 3.2927485e-05 0.00037665166 -0.00052536224 0.00024749303 -235.19764 0 1434700 -235.19764 -235.19764 3.1919256e-05 7.7997338e-05 0.00010706486 -8.9304427e-05 -235.19764 0 1434800 -235.19764 -235.19764 9.5367646e-08 -2.912048e-07 -5.8170472e-07 1.1590125e-06 -235.19764 0 1434812 -235.19764 -235.19764 5.7960938e-07 -9.2204013e-07 1.6268131e-06 1.0340551e-06 -235.19764 0 Loop time of 1.79257 on 1 procs for 1680 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195687606 -235.197642328 -235.197642328 Force two-norm initial, final = 1.0563 4.95219e-09 Force max component initial, final = 0.792893 3.49628e-09 Final line search alpha, max atom move = 1 3.49628e-09 Iterations, force evaluations = 1680 3359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7271 | 0.7271 | 0.7271 | 0.0 | 40.56 Neigh | 0.77819 | 0.77819 | 0.77819 | 0.0 | 43.41 Comm | 0.15151 | 0.15151 | 0.15151 | 0.0 | 8.45 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.02 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.08 Other | | 0.134 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 1820 Dangerous builds = 1727 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434812 -235.19296 -235.19296 -275.20865 -204.2512 -242.94461 -378.43013 -235.19296 0 1434900 -235.19428 -235.19428 -8.6335577 -22.302731 -24.338907 20.740965 -235.19428 0 1435000 -235.19473 -235.19473 5.2232836 11.728974 12.774777 -8.8339002 -235.19473 0 1435100 -235.19489 -235.19489 -8.5897299 -7.6438484 -7.5742917 -10.55105 -235.19489 0 1435200 -235.19496 -235.19496 -3.1653569 -6.8815131 -7.4504342 4.8358767 -235.19496 0 1435300 -235.19499 -235.19499 3.0442685 4.8706927 5.1778513 -0.91573863 -235.19499 0 1435400 -235.19502 -235.19502 -5.7544642 -5.0921563 -5.0449415 -7.1262947 -235.19502 0 1435500 -235.19504 -235.19504 -1.9833019 -4.1732026 -4.5120841 2.735381 -235.19504 0 1435600 -235.19521 -235.19521 -0.9171639 0.61640938 -1.7215193 -1.6463818 -235.19521 0 1435700 -235.19522 -235.19522 -0.13633289 -0.33213739 -0.59348188 0.51662059 -235.19522 0 1435800 -235.19522 -235.19522 0.0076698483 -0.0089492744 0.0037767282 0.028182091 -235.19522 0 1435900 -235.19522 -235.19522 -0.0061116569 -0.027540115 -0.0048762009 0.014081346 -235.19522 0 1435999 -235.19522 -235.19522 -0.00085215712 -0.0043079265 -0.0059060786 0.0076575337 -235.19522 0 Loop time of 1.35288 on 1 procs for 1187 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192960295 -235.195222479 -235.195222479 Force two-norm initial, final = 1.06537 2.72691e-05 Force max component initial, final = 0.81321 1.64542e-05 Final line search alpha, max atom move = 1 1.64542e-05 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54788 | 0.54788 | 0.54788 | 0.0 | 40.50 Neigh | 0.5558 | 0.5558 | 0.5558 | 0.0 | 41.08 Comm | 0.086985 | 0.086985 | 0.086985 | 0.0 | 6.43 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.013333 | 0.013333 | 0.013333 | 0.0 | 0.99 Other | | 0.1487 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1494 Dangerous builds = 1444 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435999 -235.19181 -235.19181 -257.33459 -173.96524 -228.35743 -369.68111 -235.19181 0 1436000 -235.192 -235.192 -58.488592 16.436995 -30.985576 -160.9172 -235.192 0 1436100 -235.19451 -235.19451 -0.73308726 -4.1666902 -4.4717199 6.4391483 -235.19451 0 1436200 -235.19455 -235.19455 0.65462985 0.6484382 0.60526406 0.71018728 -235.19455 0 1436300 -235.19455 -235.19455 -0.48308968 -0.018083108 -0.7531893 -0.67799663 -235.19455 0 1436400 -235.19455 -235.19455 0.12741104 -0.032900396 0.14544777 0.26968576 -235.19455 0 1436500 -235.19455 -235.19455 0.045756552 0.039306537 0.049270562 0.048692557 -235.19455 0 1436600 -235.19455 -235.19455 -0.0066935685 -0.0068446662 -0.0016143335 -0.011621706 -235.19455 0 1436698 -235.19455 -235.19455 -0.00015546204 0.00012752408 0.00050366006 -0.0010975703 -235.19455 0 Loop time of 0.482107 on 1 procs for 699 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191813376 -235.194547824 -235.194547824 Force two-norm initial, final = 1.00971 2.74402e-06 Force max component initial, final = 0.794119 2.35778e-06 Final line search alpha, max atom move = 1 2.35778e-06 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34716 | 0.34716 | 0.34716 | 0.0 | 72.01 Neigh | 0.061603 | 0.061603 | 0.061603 | 0.0 | 12.78 Comm | 0.012972 | 0.012972 | 0.012972 | 0.0 | 2.69 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.12 Other | | 0.05966 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 166 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 : 1436698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436698 -235.19863 -235.19863 -280.50515 -166.14947 -223.10363 -452.26233 -235.19863 0 1436700 -235.19909 -235.19909 136.87139 184.16687 161.12263 65.324663 -235.19909 0 1436800 -235.20613 -235.20613 -6.3306993 -2.5514712 -1.7268015 -14.713825 -235.20613 0 1436900 -235.2062 -235.2062 6.3155501 3.8278821 3.3304463 11.788322 -235.2062 0 1437000 -235.20625 -235.20625 -8.4287526 -10.17116 -10.724508 -4.3905889 -235.20625 0 1437100 -235.20629 -235.20629 -3.9812506 -1.5572549 -1.0300565 -9.3564402 -235.20629 0 1437200 -235.20632 -235.20632 4.6175091 2.7206695 2.3371033 8.7947547 -235.20632 0 1437300 -235.20635 -235.20635 -6.7579795 -8.160713 -8.6044385 -3.508787 -235.20635 0 1437400 -235.20638 -235.20638 -1.2174419 -0.62408446 -0.49691034 -2.5313308 -235.20638 0 1437500 -235.20679 -235.20679 1.2090057 4.1113339 4.8084557 -5.2927725 -235.20679 0 1437600 -235.20683 -235.20683 -12.865287 -18.704401 -13.401796 -6.4896642 -235.20683 0 1437700 -235.20684 -235.20684 -0.096167755 -0.12932042 -0.063386984 -0.095795859 -235.20684 0 1437800 -235.20684 -235.20684 -0.14109321 -0.42349204 -0.13913704 0.13934946 -235.20684 0 1437900 -235.20815 -235.20815 -8.8095618 -3.4927065 -2.0776787 -20.8583 -235.20815 0 1438000 -235.2083 -235.2083 8.5871638 4.5968901 3.5416136 17.622988 -235.2083 0 1438100 -235.20842 -235.20842 -13.403489 -16.174335 -17.199516 -6.8366148 -235.20842 0 1438200 -235.20852 -235.20852 -6.1113275 -2.3983241 -1.3450886 -14.59057 -235.20852 0 1438300 -235.20863 -235.20863 7.8465232 4.1066 3.0678187 16.365151 -235.20863 0 1438400 -235.20874 -235.20874 -13.431893 -16.221805 -17.255789 -6.8180868 -235.20874 0 1438500 -235.20884 -235.20884 -6.2401938 -2.4478341 -1.3904801 -14.882267 -235.20884 0 1438600 -235.20895 -235.20895 8.0435453 4.2200278 3.1959276 16.71468 -235.20895 0 1438700 -235.20906 -235.20906 -13.669372 -16.526749 -17.551211 -6.9301548 -235.20906 0 1438800 -235.20918 -235.20918 -6.2963228 -2.4550817 -1.3895439 -15.044343 -235.20918 0 1438900 -235.20929 -235.20929 8.1384917 4.2532443 3.1906238 16.971607 -235.20929 0 1439000 -235.2094 -235.2094 -13.800779 -16.684529 -17.746037 -6.9717695 -235.2094 0 1439100 -235.20952 -235.20952 -6.2226801 -2.4263207 -1.3160287 -14.925691 -235.20952 0 1439200 -235.20963 -235.20963 8.0730707 4.1572957 3.0149935 17.046923 -235.20963 0 1439300 -235.20974 -235.20974 -13.779901 -16.65911 -17.769982 -6.9106108 -235.20974 0 1439400 -235.20986 -235.20986 -6.020346 -2.3461742 -1.1972722 -14.517591 -235.20986 0 1439500 -235.20997 -235.20997 7.9082507 4.0045536 2.7854557 16.934743 -235.20997 0 1439600 -235.21008 -235.21008 -13.573346 -16.408342 -17.557837 -6.7538591 -235.21008 0 1439700 -235.21019 -235.21019 -5.7649911 -2.250927 -1.0766881 -13.967358 -235.21019 0 1439800 -235.21029 -235.21029 7.6521014 3.8325078 2.5576997 16.566097 -235.21029 0 1439900 -235.2104 -235.2104 -13.177055 -15.923132 -17.093002 -6.5150314 -235.2104 0 1440000 -235.2105 -235.2105 -5.4044956 -2.1169752 -0.94300013 -13.153511 -235.2105 0 1440100 -235.2106 -235.2106 7.2670081 3.5830111 2.2707931 15.94722 -235.2106 0 1440200 -235.21069 -235.21069 -12.527727 -15.13821 -16.303075 -6.1418964 -235.21069 0 1440300 -235.21078 -235.21078 -5.0177916 -1.9767012 -0.82245999 -12.254213 -235.21078 0 1440400 -235.21087 -235.21087 6.8205234 3.3666596 2.0655617 15.029349 -235.21087 0 1440500 -235.21095 -235.21095 -11.663078 -14.095321 -15.221014 -5.672901 -235.21095 0 1440600 -235.21103 -235.21103 -4.5903228 -1.8154551 -0.71489337 -11.24062 -235.21103 0 1440700 -235.21111 -235.21111 6.3375575 3.1786093 1.9441644 13.889899 -235.21111 0 1440800 -235.21118 -235.21118 -10.630617 -12.849637 -13.902868 -5.1393472 -235.21118 0 1440900 -235.21124 -235.21124 -4.135811 -1.6449196 -0.62063932 -10.141874 -235.21124 0 1441000 -235.2113 -235.2113 5.7185985 2.877119 1.7280387 12.550638 -235.2113 0 1441100 -235.21136 -235.21136 -9.5089309 -11.493155 -12.457413 -4.5762254 -235.21136 0 1441200 -235.21141 -235.21141 -3.6645591 -1.463859 -0.53197317 -8.9978451 -235.21141 0 1441300 -235.21146 -235.21146 5.10797 2.6043929 1.567471 11.152046 -235.21146 0 1441400 -235.2115 -235.2115 -8.3729268 -10.121943 -10.984564 -4.0122733 -235.2115 0 1441500 -235.21154 -235.21154 -3.2239648 -1.2911508 -0.45786618 -7.9228773 -235.21154 0 1441600 -235.21158 -235.21158 4.510675 2.3319375 1.4146679 9.7854197 -235.21158 0 1441699 -235.21161 -235.21161 3.4146649 4.6930016 5.3142768 0.23671618 -235.21161 0 Loop time of 6.56525 on 1 procs for 5001 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.19863424 -235.211612272 -235.211612451 Force two-norm initial, final = 1.14892 0.0187852 Force max component initial, final = 0.971135 0.0114122 Final line search alpha, max atom move = 0.64181 0.00732449 Iterations, force evaluations = 5001 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5935 | 2.5935 | 2.5935 | 0.0 | 39.50 Neigh | 3.0093 | 3.0093 | 3.0093 | 0.0 | 45.84 Comm | 0.46645 | 0.46645 | 0.46645 | 0.0 | 7.10 Output | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.01 Modify | 0.0045383 | 0.0045383 | 0.0045383 | 0.0 | 0.07 Other | | 0.4906 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5879 Ave neighs/atom = 50.681 Neighbor list builds = 7830 Dangerous builds = 7038 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441699 -235.23795 -235.23795 -256.83155 -138.67022 -192.60865 -439.21579 -235.23795 0 1441700 -235.23819 -235.23819 -20.564897 84.508277 38.624358 -184.82733 -235.23819 0 1441800 -235.24143 -235.24143 32.735416 20.08789 12.897809 65.220548 -235.24143 0 1441900 -235.24243 -235.24243 -33.386552 -39.685892 -44.334859 -16.138903 -235.24243 0 1442000 -235.24296 -235.24296 -11.735483 -5.3360026 -1.4606017 -28.409844 -235.24296 0 1442100 -235.2486 -235.2486 16.372061 21.40905 24.262137 3.4449951 -235.2486 0 1442200 -235.24897 -235.24897 -20.714455 -18.764351 -18.136229 -25.242784 -235.24897 0 1442300 -235.24921 -235.24921 -9.1364399 -16.003217 -19.807066 8.4009635 -235.24921 0 1442400 -235.24941 -235.24941 7.3571011 10.555539 12.34131 -0.8255458 -235.24941 0 1442500 -235.25079 -235.25079 4.5500631 6.7321393 7.8936267 -0.97557669 -235.25079 0 1442600 -235.25085 -235.25085 -8.2358969 -7.4195668 -7.1537506 -10.134373 -235.25085 0 1442700 -235.25089 -235.25089 -3.2363951 -5.8571297 -7.1853867 3.333331 -235.25089 0 1442800 -235.25092 -235.25092 2.5817143 3.8428109 4.5129837 -0.61065161 -235.25092 0 1442900 -235.25094 -235.25094 -4.9345987 -4.3697864 -4.1723677 -6.2616421 -235.25094 0 1443000 -235.25095 -235.25095 -1.929601 -3.6009768 -4.4497223 2.2618959 -235.25095 0 1443100 -235.25097 -235.25097 2.3179193 3.2652185 3.7739288 -0.085389547 -235.25097 0 1443200 -235.25098 -235.25098 -3.8766846 -3.3726407 -3.1883867 -5.0690262 -235.25098 0 1443300 -235.25099 -235.25099 -1.7607924 -3.2128284 -3.9541457 1.884597 -235.25099 0 1443400 -235.251 -235.251 2.3346326 3.1159643 3.5420802 0.34585332 -235.251 0 1443500 -235.25101 -235.25101 -3.3436186 -2.8637649 -2.6828766 -4.4842143 -235.25101 0 1443600 -235.25102 -235.25102 -1.5425004 -2.8922931 -3.5811674 1.8459594 -235.25102 0 1443700 -235.25103 -235.25103 2.4108725 3.10855 3.4941992 0.62986834 -235.25103 0 1443800 -235.25104 -235.25104 -3.0626778 -2.5799074 -2.3929959 -4.2151299 -235.25104 0 1443900 -235.25105 -235.25105 -1.4717249 -2.7403195 -3.3888214 1.713966 -235.25105 0 1444000 -235.25105 -235.25105 2.5278296 3.1616347 3.5174889 0.90436509 -235.25105 0 1444100 -235.25106 -235.25106 -2.9124821 -2.4074033 -2.206987 -4.1230561 -235.25106 0 1444200 -235.25107 -235.25107 -1.4317255 -2.6278946 -3.2404801 1.5731981 -235.25107 0 1444300 -235.25108 -235.25108 2.6560566 3.2259198 3.5522256 1.1900242 -235.25108 0 1444400 -235.25108 -235.25108 -2.7964183 -2.2615508 -2.0444757 -4.0832285 -235.25108 0 1444500 -235.25109 -235.25109 -1.4164866 -2.5424192 -3.1203221 1.4132815 -235.25109 0 1444600 -235.25131 -235.25131 -1.3134763 -1.2666109 -1.3541804 -1.3196377 -235.25131 0 1444700 -235.25131 -235.25131 0.31597926 -1.2481122 0.94204265 1.2540073 -235.25131 0 1444800 -235.25131 -235.25131 -0.0028765479 0.096837423 0.046326799 -0.15179387 -235.25131 0 1444900 -235.25131 -235.25131 -0.0027271357 -0.0049852419 -0.0015894478 -0.0016067173 -235.25131 0 1444975 -235.25131 -235.25131 -0.01292869 -0.024508611 -0.0024183284 -0.011859132 -235.25131 0 Loop time of 4.15039 on 1 procs for 3276 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.237946837 -235.251311312 -235.251311312 Force two-norm initial, final = 1.08108 5.9516e-05 Force max component initial, final = 0.942805 5.25158e-05 Final line search alpha, max atom move = 1 5.25158e-05 Iterations, force evaluations = 3276 6551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5296 | 1.5296 | 1.5296 | 0.0 | 36.85 Neigh | 1.9445 | 1.9445 | 1.9445 | 0.0 | 46.85 Comm | 0.25558 | 0.25558 | 0.25558 | 0.0 | 6.16 Output | 0.016265 | 0.016265 | 0.016265 | 0.0 | 0.39 Modify | 0.019098 | 0.019098 | 0.019098 | 0.0 | 0.46 Other | | 0.3854 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 4802 Dangerous builds = 4310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444975 -235.30559 -235.30559 -207.90758 -65.647389 -135.67918 -422.39617 -235.30559 0 1445000 -235.30759 -235.30759 40.63069 55.215342 66.750042 -0.073313293 -235.30759 0 1445100 -235.30994 -235.30994 -39.492638 -35.70315 -33.890664 -48.884101 -235.30994 0 1445200 -235.31057 -235.31057 -10.847739 -18.601989 -25.27261 11.331382 -235.31057 0 1445300 -235.31081 -235.31081 6.9185251 9.5823705 12.083965 -0.91076028 -235.31081 0 1445400 -235.31094 -235.31094 -11.65807 -10.615304 -10.035497 -14.323408 -235.31094 0 1445500 -235.31102 -235.31102 -4.9294969 -8.2855136 -11.285806 4.7828286 -235.31102 0 1445600 -235.31108 -235.31108 3.8596878 5.2816195 6.6378605 -0.34041667 -235.31108 0 1445700 -235.31129 -235.31129 -0.30981012 -1.263696 -2.0796381 2.4139037 -235.31129 0 1445800 -235.31143 -235.31143 -17.320936 -13.029719 -19.866002 -19.067088 -235.31143 0 1445900 -235.31147 -235.31147 2.390164 2.1070265 1.1331433 3.9303223 -235.31147 0 1446000 -235.31149 -235.31149 -0.13232648 -0.021828933 0.28712626 -0.66227678 -235.31149 0 1446100 -235.31149 -235.31149 -0.073059939 -0.062371796 -0.16421019 0.0074021637 -235.31149 0 1446200 -235.3115 -235.3115 0.053474225 0.1762254 0.092164412 -0.10796714 -235.3115 0 1446300 -235.3115 -235.3115 -0.050541559 -0.055430243 0.014905059 -0.11109949 -235.3115 0 1446400 -235.3115 -235.3115 -0.067939582 -0.13828948 0.15430633 -0.21983559 -235.3115 0 1446500 -235.3115 -235.3115 -0.019412505 -0.017334822 -0.00088111773 -0.040021575 -235.3115 0 1446600 -235.3115 -235.3115 -0.023918456 -0.0094759815 -0.0036155557 -0.058663831 -235.3115 0 1446700 -235.3115 -235.3115 -0.015719601 -0.016084252 -0.022350765 -0.0087237849 -235.3115 0 1446800 -235.3115 -235.3115 -0.020775936 -0.014767469 -0.03246704 -0.0150933 -235.3115 0 1446900 -235.3115 -235.3115 0.0015682537 -0.0031557778 0.0056270467 0.0022334922 -235.3115 0 1447000 -235.3115 -235.3115 0.004965441 0.0043350387 0.0057005708 0.0048607135 -235.3115 0 1447100 -235.3115 -235.3115 -3.4314193e-06 0.00012888147 -0.00021770537 7.8529642e-05 -235.3115 0 1447190 -235.3115 -235.3115 -1.4229096e-05 7.6413901e-05 0.00024513244 -0.00036423363 -235.3115 0 Loop time of 1.98733 on 1 procs for 2215 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.305588166 -235.311495911 -235.311495911 Force two-norm initial, final = 0.975204 1.01893e-06 Force max component initial, final = 0.905779 7.81337e-07 Final line search alpha, max atom move = 1 7.81337e-07 Iterations, force evaluations = 2215 4429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97209 | 0.97209 | 0.97209 | 0.0 | 48.91 Neigh | 0.55581 | 0.55581 | 0.55581 | 0.0 | 27.97 Comm | 0.16848 | 0.16848 | 0.16848 | 0.0 | 8.48 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.02 Modify | 0.0021496 | 0.0021496 | 0.0021496 | 0.0 | 0.11 Other | | 0.2884 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1413 Dangerous builds = 1225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447190 -235.36453 -235.36453 -139.24209 -42.103313 -71.94772 -303.67523 -235.36453 0 1447200 -235.36514 -235.36514 18.412959 5.8936375 -3.2143217 52.55956 -235.36514 0 1447300 -235.36655 -235.36655 -31.804283 -36.598105 -42.591517 -16.223228 -235.36655 0 1447400 -235.36688 -235.36688 -7.8811874 -4.3455987 -0.84447697 -18.453487 -235.36688 0 1447500 -235.367 -235.367 7.1154944 4.5365531 2.0495503 14.76038 -235.367 0 1447600 -235.36707 -235.36707 -8.9792525 -10.314188 -12.067294 -4.5562753 -235.36707 0 1447700 -235.36711 -235.36711 -3.2425568 -1.774165 -0.26589966 -7.6876058 -235.36711 0 1447800 -235.36714 -235.36714 3.9223376 2.5160004 1.1354293 8.115583 -235.36714 0 1447900 -235.36716 -235.36716 0.89407604 0.26862977 -0.37192801 2.7855264 -235.36716 0 1448000 -235.36732 -235.36732 0.55477329 -0.24562369 -1.1465093 3.0564528 -235.36732 0 1448100 -235.36733 -235.36733 -1.7077616 -1.4046634 0.020649187 -3.7392706 -235.36733 0 1448200 -235.36734 -235.36734 1.0138139 1.5312329 0.8338724 0.6763363 -235.36734 0 1448300 -235.36734 -235.36734 1.5827106 1.0662758 3.0152894 0.66656646 -235.36734 0 1448400 -235.36734 -235.36734 0.27448461 0.19319023 0.45852986 0.17173375 -235.36734 0 1448500 -235.36734 -235.36734 0.0183309 0.12684147 0.027445727 -0.099294492 -235.36734 0 1448600 -235.36734 -235.36734 0.00026940741 -2.1934698e-05 0.0033607484 -0.0025305914 -235.36734 0 1448700 -235.36734 -235.36734 0.0016553083 0.0013825862 0.0016734703 0.0019098685 -235.36734 0 1448734 -235.36734 -235.36734 0.00079928631 -0.0050412978 0.000847864 0.0065912927 -235.36734 0 Loop time of 1.60525 on 1 procs for 1544 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.364533051 -235.367343038 -235.367343038 Force two-norm initial, final = 0.684898 1.89345e-05 Force max component initial, final = 0.650941 1.41341e-05 Final line search alpha, max atom move = 1 1.41341e-05 Iterations, force evaluations = 1544 3088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89004 | 0.89004 | 0.89004 | 0.0 | 55.45 Neigh | 0.48566 | 0.48566 | 0.48566 | 0.0 | 30.25 Comm | 0.070434 | 0.070434 | 0.070434 | 0.0 | 4.39 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 0.09 Other | | 0.1575 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1366 Dangerous builds = 1210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448734 -235.40872 -235.40872 -129.15353 -83.719324 -48.125183 -255.61609 -235.40872 0 1448800 -235.40994 -235.40994 -17.344321 -9.242818 -2.8170927 -39.973053 -235.40994 0 1448900 -235.41038 -235.41038 11.848624 7.49541 3.9494361 24.101027 -235.41038 0 1449000 -235.41051 -235.41051 -12.029138 -13.939969 -16.020411 -6.1270347 -235.41051 0 1449100 -235.41058 -235.41058 -4.3255418 -2.4487012 -0.79834136 -9.7295828 -235.41058 0 1449200 -235.41061 -235.41061 4.2032429 2.5919765 1.2054755 8.8122769 -235.41061 0 1449300 -235.41064 -235.41064 -5.8301606 -6.7161679 -7.703208 -3.0711059 -235.41064 0 1449400 -235.41066 -235.41066 -2.4667052 -1.2724017 -0.20090108 -5.9268127 -235.41066 0 1449500 -235.41077 -235.41077 1.6662451 -0.45644536 -2.4278898 7.8830705 -235.41077 0 1449600 -235.41079 -235.41079 -0.3079067 -0.099357435 0.093333569 -0.91769623 -235.41079 0 1449700 -235.41081 -235.41081 -0.014937257 0.095052967 -0.24181111 0.10194637 -235.41081 0 1449800 -235.41081 -235.41081 -0.027006825 0.041265684 -0.033699257 -0.088586901 -235.41081 0 1449900 -235.41081 -235.41081 -0.038308499 -0.065375931 -0.053865234 0.0043156674 -235.41081 0 1450000 -235.41081 -235.41081 -0.03194676 -0.0022099907 -0.023325952 -0.070304336 -235.41081 0 1450100 -235.41081 -235.41081 -0.027786178 -0.047356132 -0.024869659 -0.011132742 -235.41081 0 1450101 -235.41081 -235.41081 0.007275843 0.0014859535 0.003862313 0.016479263 -235.41081 0 Loop time of 1.47953 on 1 procs for 1367 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.408719594 -235.410805998 -235.410805998 Force two-norm initial, final = 0.593604 5.54731e-05 Force max component initial, final = 0.547795 3.53256e-05 Final line search alpha, max atom move = 1 3.53256e-05 Iterations, force evaluations = 1367 2734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71526 | 0.71526 | 0.71526 | 0.0 | 48.34 Neigh | 0.51975 | 0.51975 | 0.51975 | 0.0 | 35.13 Comm | 0.090702 | 0.090702 | 0.090702 | 0.0 | 6.13 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.08 Other | | 0.1524 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1362 Dangerous builds = 1205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450101 -235.44002 -235.44002 -90.954874 -71.186712 -5.7007464 -195.97716 -235.44002 0 1450200 -235.44119 -235.44119 -11.619985 -21.182814 -27.398528 13.721388 -235.44119 0 1450300 -235.44148 -235.44148 5.9315367 8.8580103 10.88097 -1.94437 -235.44148 0 1450400 -235.44158 -235.44158 -9.2815114 -8.4769016 -8.0638414 -11.303791 -235.44158 0 1450500 -235.44162 -235.44162 -3.2417252 -5.6346546 -7.3586865 3.2681654 -235.44162 0 1450600 -235.44165 -235.44165 2.2857843 3.3767161 4.1816395 -0.70100289 -235.44165 0 1450700 -235.44166 -235.44166 -4.3051748 -3.8261943 -3.5465065 -5.5428235 -235.44166 0 1450800 -235.44168 -235.44168 -1.6882583 -3.0078162 -3.9726842 1.9157255 -235.44168 0 1450900 -235.44177 -235.44177 -0.54853271 -0.97785651 -1.4498592 0.7821176 -235.44177 0 1451000 -235.44178 -235.44178 -0.012371947 0.016312141 -0.11237126 0.058943281 -235.44178 0 1451100 -235.44178 -235.44178 -0.014104257 0.060120699 -0.0015889051 -0.10084457 -235.44178 0 1451141 -235.44178 -235.44178 0.019329429 0.0024747494 0.028936776 0.026576761 -235.44178 0 Loop time of 1.28472 on 1 procs for 1040 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.440024879 -235.44177991 -235.44177991 Force two-norm initial, final = 0.455057 9.97345e-05 Force max component initial, final = 0.419892 6.19661e-05 Final line search alpha, max atom move = 1 6.19661e-05 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52527 | 0.52527 | 0.52527 | 0.0 | 40.89 Neigh | 0.57721 | 0.57721 | 0.57721 | 0.0 | 44.93 Comm | 0.0969 | 0.0969 | 0.0969 | 0.0 | 7.54 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.07 Other | | 0.08425 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1274 Dangerous builds = 1132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451141 -235.46027 -235.46027 -66.138556 -55.128234 14.423997 -157.71143 -235.46027 0 1451200 -235.46187 -235.46187 5.8595606 3.9617891 3.0874996 10.529393 -235.46187 0 1451300 -235.46191 -235.46191 -7.0298899 -8.3529115 -9.0494675 -3.6872908 -235.46191 0 1451400 -235.46193 -235.46193 -3.0911641 -1.47392 -0.68125402 -7.1183183 -235.46193 0 1451500 -235.462 -235.462 0.20826145 -0.14019438 -0.42407497 1.1890537 -235.462 0 1451600 -235.46206 -235.46206 -0.31548398 -0.4899608 0.019250268 -0.47574141 -235.46206 0 1451700 -235.46207 -235.46207 1.92659 1.3013688 1.8601247 2.6182765 -235.46207 0 1451800 -235.46207 -235.46207 1.0453803 1.4318728 1.0201786 0.68408937 -235.46207 0 1451863 -235.46207 -235.46207 -0.00099366719 -0.00095954681 -0.0009075226 -0.0011139322 -235.46207 0 Loop time of 0.832707 on 1 procs for 722 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.460269387 -235.462070558 -235.462070558 Force two-norm initial, final = 0.367857 3.80665e-06 Force max component initial, final = 0.337853 2.38729e-06 Final line search alpha, max atom move = 1 2.38729e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40566 | 0.40566 | 0.40566 | 0.0 | 48.72 Neigh | 0.33621 | 0.33621 | 0.33621 | 0.0 | 40.38 Comm | 0.026619 | 0.026619 | 0.026619 | 0.0 | 3.20 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.08 Other | | 0.06338 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 688 Dangerous builds = 602 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451863 -235.4725 -235.4725 -46.401508 -40.128576 21.512508 -120.58846 -235.4725 0 1451900 -235.47396 -235.47396 -5.9560799 -6.0180179 -5.4897077 -6.3605142 -235.47396 0 1452000 -235.47401 -235.47401 -5.5749261 -6.7338863 -7.0799222 -2.9109698 -235.47401 0 1452100 -235.47413 -235.47413 -0.579593 0.063034532 0.25890844 -2.060722 -235.47413 0 1452200 -235.47415 -235.47415 0.10245816 0.1602485 -0.010351742 0.15747771 -235.47415 0 1452300 -235.47415 -235.47415 -0.26656182 -0.2917979 -0.15775407 -0.3501335 -235.47415 0 1452400 -235.47415 -235.47415 0.11886409 0.09271317 0.11844826 0.14543085 -235.47415 0 1452500 -235.47415 -235.47415 -0.0013125301 0.0019523444 -0.0045121095 -0.001377825 -235.47415 0 1452600 -235.47415 -235.47415 -0.0017193046 -0.00171388 -0.0022362687 -0.001207765 -235.47415 0 1452700 -235.47415 -235.47415 -0.00013967591 -0.0001744659 -0.0011840974 0.00093953558 -235.47415 0 1452800 -235.47415 -235.47415 -0.00014650191 -0.00086165314 0.00038439739 3.7750016e-05 -235.47415 0 1452900 -235.47415 -235.47415 -0.00012887023 -0.00067489259 0.00048734072 -0.00019905882 -235.47415 0 1452947 -235.47415 -235.47415 9.3903528e-06 1.3790517e-05 9.7041373e-06 4.6764043e-06 -235.47415 0 Loop time of 0.898625 on 1 procs for 1084 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.472499812 -235.474149196 -235.474149196 Force two-norm initial, final = 0.28418 1.54991e-07 Force max component initial, final = 0.258294 3.4152e-08 Final line search alpha, max atom move = 0.5 1.7076e-08 Iterations, force evaluations = 1084 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57915 | 0.57915 | 0.57915 | 0.0 | 64.45 Neigh | 0.13641 | 0.13641 | 0.13641 | 0.0 | 15.18 Comm | 0.057221 | 0.057221 | 0.057221 | 0.0 | 6.37 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.12 Other | | 0.1246 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 378 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452947 -235.47796 -235.47796 -18.027211 -27.483711 25.454746 -52.052668 -235.47796 0 1453000 -235.47812 -235.47812 10.08287 4.5864996 4.4531613 21.208949 -235.47812 0 1453100 -235.47825 -235.47825 -11.737112 -14.509101 -14.555954 -6.14628 -235.47825 0 1453200 -235.4783 -235.4783 -7.3101946 -2.0888223 -1.9743281 -17.867433 -235.4783 0 1453300 -235.47833 -235.47833 -1.9359927 -2.5022603 -2.5156233 -0.79009434 -235.47833 0 1453400 -235.47836 -235.47836 -0.31369623 -0.38639205 -0.37000379 -0.18469285 -235.47836 0 1453500 -235.47836 -235.47836 0.89803859 0.6831403 1.109102 0.90187344 -235.47836 0 1453600 -235.47836 -235.47836 -0.035324314 0.011138646 -0.045045109 -0.07206648 -235.47836 0 1453700 -235.47836 -235.47836 -0.0024398492 -0.0070170886 0.002375805 -0.002678264 -235.47836 0 1453734 -235.47836 -235.47836 -0.0059618708 -0.015264041 0.00088108635 -0.0035026573 -235.47836 0 Loop time of 0.857898 on 1 procs for 787 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.477959913 -235.478360055 -235.478360055 Force two-norm initial, final = 0.141002 3.72483e-05 Force max component initial, final = 0.111478 3.26914e-05 Final line search alpha, max atom move = 1 3.26914e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38104 | 0.38104 | 0.38104 | 0.0 | 44.42 Neigh | 0.35699 | 0.35699 | 0.35699 | 0.0 | 41.61 Comm | 0.02734 | 0.02734 | 0.02734 | 0.0 | 3.19 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.09 Other | | 0.09166 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5799 ave 5799 max 5799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5799 Ave neighs/atom = 49.9914 Neighbor list builds = 716 Dangerous builds = 675 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453734 -235.47569 -235.47569 19.460367 -11.974508 27.277797 43.077811 -235.47569 0 1453800 -235.47585 -235.47585 -1.5042129 -0.06009085 -0.28010882 -4.1724391 -235.47585 0 1453900 -235.47586 -235.47586 2.5136812 1.6572993 1.7805571 4.1031872 -235.47586 0 1454000 -235.47588 -235.47588 1.0945726 0.55356686 1.8907047 0.83944622 -235.47588 0 1454100 -235.47589 -235.47589 -0.22645198 -0.52299168 -0.32362711 0.16726285 -235.47589 0 1454200 -235.47589 -235.47589 0.057360796 -0.032804738 0.07731173 0.1275754 -235.47589 0 1454300 -235.47589 -235.47589 0.085258398 0.036406061 0.10691089 0.11245824 -235.47589 0 1454400 -235.47589 -235.47589 0.0099205035 0.0046113691 0.011357929 0.013792212 -235.47589 0 1454410 -235.47589 -235.47589 0.0027118344 0.0008490449 0.0094043325 -0.0021178741 -235.47589 0 Loop time of 0.609691 on 1 procs for 676 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475689632 -235.475889942 -235.475889942 Force two-norm initial, final = 0.114485 2.09117e-05 Force max component initial, final = 0.0922507 2.0139e-05 Final line search alpha, max atom move = 1 2.0139e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38123 | 0.38123 | 0.38123 | 0.0 | 62.53 Neigh | 0.15136 | 0.15136 | 0.15136 | 0.0 | 24.83 Comm | 0.039294 | 0.039294 | 0.039294 | 0.0 | 6.44 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.11 Other | | 0.03702 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5792 ave 5792 max 5792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5792 Ave neighs/atom = 49.931 Neighbor list builds = 394 Dangerous builds = 342 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454410 -235.46986 -235.46986 12.565386 -27.514888 10.39021 54.820836 -235.46986 0 1454500 -235.47025 -235.47025 -1.5684684 -1.1047496 -1.758426 -1.8422296 -235.47025 0 1454600 -235.47026 -235.47026 0.049768653 -0.011215965 0.16946856 -0.008946633 -235.47026 0 1454700 -235.47026 -235.47026 0.039031966 0.00018616407 0.075181456 0.041728279 -235.47026 0 1454800 -235.47026 -235.47026 0.015168146 0.017375003 0.013034634 0.0150948 -235.47026 0 1454835 -235.47026 -235.47026 0.001387114 0.0005052484 -0.00010924043 0.0037653339 -235.47026 0 Loop time of 0.314846 on 1 procs for 425 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.46985509 -235.470256211 -235.470256211 Force two-norm initial, final = 0.138503 1.19098e-05 Force max component initial, final = 0.117406 8.06217e-06 Final line search alpha, max atom move = 1 8.06217e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21641 | 0.21641 | 0.21641 | 0.0 | 68.74 Neigh | 0.020103 | 0.020103 | 0.020103 | 0.0 | 6.38 Comm | 0.024367 | 0.024367 | 0.024367 | 0.0 | 7.74 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.12 Other | | 0.0535 | | | 16.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 92 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454835 -235.45979 -235.45979 -30.765141 -79.705141 -9.8791469 -2.7111357 -235.45979 0 1454900 -235.45988 -235.45988 -0.0048239463 0.00088182934 0.016664067 -0.032017736 -235.45988 0 1455000 -235.45988 -235.45988 0.023658856 0.023671915 0.025402853 0.021901799 -235.45988 0 1455060 -235.45988 -235.45988 -9.1615995e-07 -4.2905815e-06 5.1680356e-06 -3.625934e-06 -235.45988 0 Loop time of 0.143501 on 1 procs for 225 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.459791757 -235.45988169 -235.45988169 Force two-norm initial, final = 0.172994 7.17059e-08 Force max component initial, final = 0.170705 1.60939e-08 Final line search alpha, max atom move = 1 1.60939e-08 Iterations, force evaluations = 225 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087277 | 0.087277 | 0.087277 | 0.0 | 60.82 Neigh | 0.0027003 | 0.0027003 | 0.0027003 | 0.0 | 1.88 Comm | 0.0039887 | 0.0039887 | 0.0039887 | 0.0 | 2.78 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.03 Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.16 Other | | 0.04927 | | | 34.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 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 : 1455060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455060 -235.44158 -235.44158 -69.836187 -132.69844 -26.982453 -49.827669 -235.44158 0 1455100 -235.44166 -235.44166 2.2251629 4.0414352 3.2157563 -0.58170289 -235.44166 0 1455200 -235.44167 -235.44167 -3.0444679 -2.3488077 -2.6403655 -4.1442306 -235.44167 0 1455300 -235.44168 -235.44168 -1.0341287 -3.4668225 -2.3580155 2.7224518 -235.44168 0 1455400 -235.44169 -235.44169 -0.22726532 -0.18582471 0.12704231 -0.62301355 -235.44169 0 1455500 -235.4417 -235.4417 -0.012998362 -0.064539858 -0.041471493 0.067016265 -235.4417 0 1455600 -235.4417 -235.4417 -0.0014875754 -0.0013047504 -0.0035429555 0.00038497952 -235.4417 0 1455700 -235.4417 -235.4417 9.6289795e-05 0.0016317832 -0.00085769558 -0.00048521826 -235.4417 0 1455800 -235.4417 -235.4417 9.1290129e-07 -8.6067125e-06 -2.7142237e-06 1.405964e-05 -235.4417 0 1455900 -235.4417 -235.4417 1.9350835e-07 2.27617e-07 2.2789115e-07 1.2501691e-07 -235.4417 0 1455931 -235.4417 -235.4417 -2.8311263e-08 -5.3142604e-08 -9.4133285e-08 6.2342101e-08 -235.4417 0 Loop time of 0.774313 on 1 procs for 871 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.44158421 -235.441695788 -235.441695788 Force two-norm initial, final = 0.309133 3.65985e-10 Force max component initial, final = 0.284179 2.01497e-10 Final line search alpha, max atom move = 1 2.01497e-10 Iterations, force evaluations = 871 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39446 | 0.39446 | 0.39446 | 0.0 | 50.94 Neigh | 0.19587 | 0.19587 | 0.19587 | 0.0 | 25.30 Comm | 0.051178 | 0.051178 | 0.051178 | 0.0 | 6.61 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.12 Other | | 0.1317 | | | 17.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 452 Dangerous builds = 398 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455931 -235.4145 -235.4145 -87.012122 -158.4899 -41.244344 -61.302119 -235.4145 0 1456000 -235.41465 -235.41465 0.65842545 1.1675982 0.78891708 0.018761055 -235.41465 0 1456100 -235.41466 -235.41466 -0.050213549 -0.052245151 0.011585931 -0.10998143 -235.41466 0 1456200 -235.41466 -235.41466 0.080510474 0.069442964 0.084987973 0.087100485 -235.41466 0 1456300 -235.41466 -235.41466 3.5041069e-06 -0.00057258297 0.0002231975 0.00035989779 -235.41466 0 1456400 -235.41466 -235.41466 -4.2363212e-05 -1.6242972e-05 -6.1534273e-05 -4.931239e-05 -235.41466 0 1456500 -235.41466 -235.41466 -4.2354987e-09 1.3010172e-07 5.8944489e-09 -1.4870267e-07 -235.41466 0 1456555 -235.41466 -235.41466 -7.6954556e-09 -3.4463872e-09 -3.6349177e-08 1.6709198e-08 -235.41466 0 Loop time of 0.227433 on 1 procs for 624 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.414504774 -235.414659602 -235.414659602 Force two-norm initial, final = 0.374603 8.88628e-11 Force max component initial, final = 0.339361 7.77913e-11 Final line search alpha, max atom move = 1 7.77913e-11 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15989 | 0.15989 | 0.15989 | 0.0 | 70.30 Neigh | 0.011564 | 0.011564 | 0.011564 | 0.0 | 5.08 Comm | 0.011009 | 0.011009 | 0.011009 | 0.0 | 4.84 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.06 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.25 Other | | 0.04428 | | | 19.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456555 -235.38119 -235.38119 -68.345102 -131.06464 -47.375515 -26.595152 -235.38119 0 1456600 -235.38135 -235.38135 -1.8791314 -0.62859371 -1.4275817 -3.5812188 -235.38135 0 1456700 -235.38136 -235.38136 1.1841874 1.1229162 0.839061 1.5905848 -235.38136 0 1456800 -235.38136 -235.38136 -0.002584564 -0.063801479 0.059207922 -0.003160135 -235.38136 0 1456883 -235.38136 -235.38136 -0.0024798046 -0.0027775469 -0.0024161321 -0.0022457347 -235.38136 0 Loop time of 0.115705 on 1 procs for 328 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 = -235.381187886 -235.3813622 -235.3813622 Force two-norm initial, final = 0.304869 9.59307e-06 Force max component initial, final = 0.280586 5.94812e-06 Final line search alpha, max atom move = 1 5.94812e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076191 | 0.076191 | 0.076191 | 0.0 | 65.85 Neigh | 0.016179 | 0.016179 | 0.016179 | 0.0 | 13.98 Comm | 0.0062981 | 0.0062981 | 0.0062981 | 0.0 | 5.44 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.05 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.27 Other | | 0.01667 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 88 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456883 -235.349 -235.349 -15.235594 -44.082753 -48.426294 46.802265 -235.349 0 1456900 -235.34935 -235.34935 -35.315793 -44.248272 -38.251491 -23.447617 -235.34935 0 1457000 -235.3496 -235.3496 -4.9932237 0.6821425 -3.113586 -12.548228 -235.3496 0 1457100 -235.34966 -235.34966 3.6885166 0.15732032 2.4056648 8.5025645 -235.34966 0 1457200 -235.34967 -235.34967 -3.7063047 -4.9945266 -4.1608861 -1.9635015 -235.34967 0 1457300 -235.3497 -235.3497 -2.3328699 -0.58408075 -3.6600678 -2.7544612 -235.3497 0 1457400 -235.3497 -235.3497 0.94954318 0.96598235 0.94374267 0.93890451 -235.3497 0 1457490 -235.3497 -235.3497 -0.012721294 -0.027945821 -0.004277951 -0.0059401087 -235.3497 0 Loop time of 0.347079 on 1 procs for 607 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 = -235.348998013 -235.349701194 -235.349701194 Force two-norm initial, final = 0.182128 6.78813e-05 Force max component initial, final = 0.103657 5.98131e-05 Final line search alpha, max atom move = 1 5.98131e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15494 | 0.15494 | 0.15494 | 0.0 | 44.64 Neigh | 0.13381 | 0.13381 | 0.13381 | 0.0 | 38.55 Comm | 0.022563 | 0.022563 | 0.022563 | 0.0 | 6.50 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.16 Other | | 0.03511 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 634 Dangerous builds = 561 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457490 -235.33045 -235.33045 63.240242 82.570784 -21.295536 128.44548 -235.33045 0 1457500 -235.33109 -235.33109 15.139178 32.419667 14.095811 -1.0979453 -235.33109 0 1457600 -235.332 -235.332 -25.695913 -21.967716 -24.357027 -30.762997 -235.332 0 1457700 -235.33229 -235.33229 -8.9893248 -20.000798 -14.144406 7.1772291 -235.33229 0 1457800 -235.33242 -235.33242 5.2577055 8.8995522 6.9130204 -0.039456203 -235.33242 0 1457900 -235.33262 -235.33262 3.2187482 3.5237966 3.3794213 2.7530267 -235.33262 0 1458000 -235.33264 -235.33264 -2.9461387 -2.2443494 -2.6055324 -3.9885344 -235.33264 0 1458100 -235.33265 -235.33265 -1.3248167 -3.2686707 -2.3012156 1.5954362 -235.33265 0 1458200 -235.33271 -235.33271 -1.6787566 -1.3367329 -1.4990144 -2.2005223 -235.33271 0 1458300 -235.33276 -235.33276 0.37225549 -0.36959436 0.073790739 1.4125701 -235.33276 0 1458400 -235.33276 -235.33276 -0.21333573 -0.32580629 -0.21730186 -0.096899024 -235.33276 0 1458500 -235.33276 -235.33276 -0.031525005 -0.048719881 -0.02811502 -0.017740115 -235.33276 0 1458600 -235.33276 -235.33276 -0.024056802 -0.029526738 -0.015457581 -0.027186085 -235.33276 0 1458700 -235.33276 -235.33276 -0.0042156977 -0.011824632 0.0059842234 -0.0068066846 -235.33276 0 1458800 -235.33276 -235.33276 -0.0033866261 0.00036047902 -0.0022946354 -0.0082257221 -235.33276 0 1458900 -235.33276 -235.33276 -0.0019245484 -0.019837686 -0.014986235 0.029050276 -235.33276 0 1459000 -235.33276 -235.33276 0.0023110856 0.0027223092 0.00065691198 0.0035540358 -235.33276 0 1459100 -235.33276 -235.33276 1.6491361e-05 2.1069781e-05 6.0878121e-05 -3.2473818e-05 -235.33276 0 1459137 -235.33276 -235.33276 -0.00012068126 -0.00023557867 -0.00025687549 0.00013041038 -235.33276 0 Loop time of 1.65344 on 1 procs for 1647 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.330453377 -235.332763933 -235.332763933 Force two-norm initial, final = 0.340993 8.04162e-07 Force max component initial, final = 0.274938 5.50518e-07 Final line search alpha, max atom move = 1 5.50518e-07 Iterations, force evaluations = 1647 3293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88825 | 0.88825 | 0.88825 | 0.0 | 53.72 Neigh | 0.50418 | 0.50418 | 0.50418 | 0.0 | 30.49 Comm | 0.11042 | 0.11042 | 0.11042 | 0.0 | 6.68 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.02 Modify | 0.0015008 | 0.0015008 | 0.0015008 | 0.0 | 0.09 Other | | 0.1488 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1254 Dangerous builds = 1096 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459137 -235.33415 -235.33415 -16.325025 -22.721514 -0.26240503 -25.991155 -235.33415 0 1459200 -235.33418 -235.33418 -3.761058 -8.386281 -5.9459417 3.0490486 -235.33418 0 1459300 -235.3342 -235.3342 2.1609537 3.7982304 2.975242 -0.29061135 -235.3342 0 1459400 -235.33421 -235.33421 -2.5399659 -1.7547838 -2.1515341 -3.7135799 -235.33421 0 1459500 -235.33423 -235.33423 1.3262698 0.66926802 1.031285 2.2782562 -235.33423 0 1459600 -235.33423 -235.33423 -0.23051964 -0.15746202 -0.60243448 0.068337559 -235.33423 0 1459700 -235.33423 -235.33423 0.042555929 0.019122851 0.10171048 0.0068344579 -235.33423 0 1459800 -235.33423 -235.33423 0.0096645107 0.020113141 0.0028988069 0.0059815839 -235.33423 0 1459900 -235.33423 -235.33423 -0.030933223 -0.030387095 -0.015521978 -0.046890595 -235.33423 0 1460000 -235.33423 -235.33423 -0.006842843 -0.007856971 -0.002880531 -0.0097910268 -235.33423 0 1460100 -235.33423 -235.33423 -0.0020167682 -0.0043081995 -0.00051997763 -0.0012221275 -235.33423 0 1460134 -235.33423 -235.33423 -0.001519209 -0.00089053421 -0.0014150534 -0.0022520393 -235.33423 0 Loop time of 0.901668 on 1 procs for 997 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334148729 -235.334233159 -235.334233159 Force two-norm initial, final = 0.075423 7.11917e-06 Force max component initial, final = 0.0556503 4.8219e-06 Final line search alpha, max atom move = 1 4.8219e-06 Iterations, force evaluations = 997 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44169 | 0.44169 | 0.44169 | 0.0 | 48.99 Neigh | 0.29842 | 0.29842 | 0.29842 | 0.0 | 33.10 Comm | 0.058757 | 0.058757 | 0.058757 | 0.0 | 6.52 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.10 Other | | 0.1017 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 570 Dangerous builds = 503 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460134 -235.35222 -235.35222 -65.391742 -86.578358 25.63886 -135.23573 -235.35222 0 1460200 -235.35431 -235.35431 -4.3452725 2.3441589 -1.8192953 -13.560681 -235.35431 0 1460300 -235.35439 -235.35439 5.6646518 0.63541157 3.8461928 12.512351 -235.35439 0 1460400 -235.35444 -235.35444 -8.0977282 -10.995037 -9.0662099 -4.2319373 -235.35444 0 1460500 -235.35448 -235.35448 -3.1702974 -0.59051939 -2.2195698 -6.7008031 -235.35448 0 1460600 -235.3545 -235.3545 3.2840707 0.61190235 2.3264758 6.9138338 -235.3545 0 1460700 -235.35451 -235.35451 -4.7131763 -6.3085985 -5.2414871 -2.5894433 -235.35451 0 1460800 -235.35453 -235.35453 -1.8366697 0.22333211 -1.0949115 -4.6384296 -235.35453 0 1460900 -235.35462 -235.35462 8.6394432 10.37306 7.9771067 7.5681627 -235.35462 0 1461000 -235.35464 -235.35464 -1.5065737 -0.64330754 -4.2724281 0.39601444 -235.35464 0 1461100 -235.35465 -235.35465 -0.092359759 -0.12293796 -0.093459455 -0.06068186 -235.35465 0 1461200 -235.35465 -235.35465 -0.0014177836 -0.040687246 0.01531282 0.021121075 -235.35465 0 1461288 -235.35465 -235.35465 -0.00076294285 -0.0025284171 -0.00056987845 0.00080946695 -235.35465 0 Loop time of 1.36135 on 1 procs for 1154 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.35222255 -235.35464517 -235.35464517 Force two-norm initial, final = 0.359866 1.59558e-05 Force max component initial, final = 0.289537 5.41598e-06 Final line search alpha, max atom move = 1 5.41598e-06 Iterations, force evaluations = 1154 2307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50377 | 0.50377 | 0.50377 | 0.0 | 37.00 Neigh | 0.59142 | 0.59142 | 0.59142 | 0.0 | 43.44 Comm | 0.096845 | 0.096845 | 0.096845 | 0.0 | 7.11 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.08 Other | | 0.168 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1236 Dangerous builds = 1090 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461288 -235.38689 -235.38689 19.040943 49.911485 48.075263 -40.863918 -235.38689 0 1461300 -235.38706 -235.38706 -3.811571 8.990437 1.1200996 -21.54525 -235.38706 0 1461400 -235.3874 -235.3874 7.3885907 1.0858817 5.0096525 16.070238 -235.3874 0 1461500 -235.38745 -235.38745 -6.0886936 -8.2367565 -6.7985688 -3.2307556 -235.38745 0 1461600 -235.38747 -235.38747 -0.86327594 0.80714696 -0.23488653 -3.1620882 -235.38747 0 1461700 -235.38747 -235.38747 0.29911804 0.22299577 0.23940736 0.43495098 -235.38747 0 1461800 -235.38748 -235.38748 0.036811857 0.014021693 0.060826956 0.035586921 -235.38748 0 1461900 -235.38748 -235.38748 -0.00028577074 -0.010976516 0.0065479676 0.0035712364 -235.38748 0 1462000 -235.38748 -235.38748 0.00019004465 -0.0040549756 -0.0003235965 0.004948706 -235.38748 0 1462044 -235.38748 -235.38748 2.6079553e-05 0.00027691707 0.00024000208 -0.00043868049 -235.38748 0 Loop time of 0.832514 on 1 procs for 756 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.386888523 -235.38747642 -235.38747642 Force two-norm initial, final = 0.18134 1.35248e-06 Force max component initial, final = 0.106834 9.39275e-07 Final line search alpha, max atom move = 1 9.39275e-07 Iterations, force evaluations = 756 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51805 | 0.51805 | 0.51805 | 0.0 | 62.23 Neigh | 0.21507 | 0.21507 | 0.21507 | 0.0 | 25.83 Comm | 0.050898 | 0.050898 | 0.050898 | 0.0 | 6.11 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.09 Other | | 0.04759 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 594 Dangerous builds = 523 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462044 -235.41992 -235.41992 74.214321 138.97696 47.283798 36.382207 -235.41992 0 1462100 -235.42006 -235.42006 -2.9249134 -4.0574807 -3.4058393 -1.3114202 -235.42006 0 1462200 -235.42007 -235.42007 0.019684568 -2.288166 -0.21003855 2.5572582 -235.42007 0 1462300 -235.42007 -235.42007 -0.01692251 -0.001251189 -0.015703482 -0.033812859 -235.42007 0 1462400 -235.42007 -235.42007 0.0078445801 -0.011746599 0.0088936253 0.026386714 -235.42007 0 1462500 -235.42007 -235.42007 -0.0027788231 -0.0025356951 -0.0019382051 -0.0038625693 -235.42007 0 1462554 -235.42007 -235.42007 -0.0014659518 -0.0033834527 -0.0024489984 0.0014345956 -235.42007 0 Loop time of 0.412814 on 1 procs for 510 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.419919956 -235.420073341 -235.420073341 Force two-norm initial, final = 0.324435 1.33388e-05 Force max component initial, final = 0.297487 7.23982e-06 Final line search alpha, max atom move = 1 7.23982e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28003 | 0.28003 | 0.28003 | 0.0 | 67.84 Neigh | 0.066481 | 0.066481 | 0.066481 | 0.0 | 16.10 Comm | 0.012913 | 0.012913 | 0.012913 | 0.0 | 3.13 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.12 Other | | 0.05281 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 180 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462554 -235.44546 -235.44546 83.481398 154.7441 36.230294 59.469805 -235.44546 0 1462600 -235.4456 -235.4456 0.45787307 1.0824753 1.025045 -0.73390102 -235.4456 0 1462700 -235.44561 -235.44561 0.34552487 0.69103795 -0.15256033 0.49809698 -235.44561 0 1462800 -235.44561 -235.44561 0.018879811 -0.001674447 -0.0051981828 0.063512061 -235.44561 0 1462900 -235.44561 -235.44561 0.010624721 0.0059245857 -0.0058066111 0.031756187 -235.44561 0 1463000 -235.44561 -235.44561 -0.0034077208 0.005591154 -0.021456404 0.0056420872 -235.44561 0 1463100 -235.44561 -235.44561 -0.0040625463 -0.0046736501 -0.0051162384 -0.0023977505 -235.44561 0 1463200 -235.44561 -235.44561 -0.0032195875 -0.0015830331 -0.00055429945 -0.0075214301 -235.44561 0 1463255 -235.44561 -235.44561 0.0013170832 0.00092387953 -0.00068283615 0.0037102062 -235.44561 0 Loop time of 0.233201 on 1 procs for 701 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 = -235.445460222 -235.445610856 -235.445610856 Force two-norm initial, final = 0.363444 1.2034e-05 Force max component initial, final = 0.33129 7.94549e-06 Final line search alpha, max atom move = 1 7.94549e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16704 | 0.16704 | 0.16704 | 0.0 | 71.63 Neigh | 0.01488 | 0.01488 | 0.01488 | 0.0 | 6.38 Comm | 0.012123 | 0.012123 | 0.012123 | 0.0 | 5.20 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.05 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.26 Other | | 0.03842 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 70 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463255 -235.46215 -235.46215 62.180804 122.60199 22.451751 41.488671 -235.46215 0 1463300 -235.46224 -235.46224 -0.7870167 -0.20671977 -1.0723241 -1.0820062 -235.46224 0 1463400 -235.46225 -235.46225 -0.038188648 -0.19049726 -0.026033616 0.10196493 -235.46225 0 1463500 -235.46225 -235.46225 -0.33537332 -0.35229299 -0.52049576 -0.1333312 -235.46225 0 1463600 -235.46225 -235.46225 0.013329386 0.016524051 0.034959647 -0.011495541 -235.46225 0 1463700 -235.46225 -235.46225 -4.5659884e-06 -2.4841836e-05 -0.00014411586 0.00015525973 -235.46225 0 1463800 -235.46225 -235.46225 6.9245346e-07 -5.5006938e-06 3.4848481e-06 4.093206e-06 -235.46225 0 1463900 -235.46225 -235.46225 1.8105797e-06 6.7347639e-06 -1.0138978e-05 8.8359529e-06 -235.46225 0 1464000 -235.46225 -235.46225 3.7488186e-06 3.8362639e-06 3.7335118e-06 3.67668e-06 -235.46225 0 1464073 -235.46225 -235.46225 1.2346631e-08 4.5318589e-08 1.1027163e-08 -1.9305858e-08 -235.46225 0 Loop time of 0.286805 on 1 procs for 818 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462150834 -235.462246572 -235.462246572 Force two-norm initial, final = 0.281417 1.09881e-10 Force max component initial, final = 0.262525 9.7002e-11 Final line search alpha, max atom move = 1 9.7002e-11 Iterations, force evaluations = 818 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21223 | 0.21223 | 0.21223 | 0.0 | 74.00 Neigh | 0.010048 | 0.010048 | 0.010048 | 0.0 | 3.50 Comm | 0.014514 | 0.014514 | 0.014514 | 0.0 | 5.06 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.05 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.28 Other | | 0.04907 | | | 17.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464073 -235.47142 -235.47142 26.020335 70.557676 8.2442245 -0.74089621 -235.47142 0 1464100 -235.47147 -235.47147 -3.2119871 -7.8164638 -7.1197024 5.3002049 -235.47147 0 1464200 -235.4715 -235.4715 2.0529579 3.7657235 3.4712842 -1.0781339 -235.4715 0 1464300 -235.47151 -235.47151 -2.3184713 -1.6350646 -1.753056 -3.5672931 -235.47151 0 1464400 -235.47152 -235.47152 -0.019434207 0.044115527 -0.051886934 -0.050531214 -235.47152 0 1464500 -235.47152 -235.47152 -0.00045976808 0.0015387302 -0.0027629849 -0.0001550495 -235.47152 0 1464599 -235.47152 -235.47152 0.00013376561 -0.00083899977 0.0004486643 0.00079163229 -235.47152 0 Loop time of 0.367371 on 1 procs for 526 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471421147 -235.471520462 -235.471520462 Force two-norm initial, final = 0.153136 4.47545e-06 Force max component initial, final = 0.151105 1.79627e-06 Final line search alpha, max atom move = 1 1.79627e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19941 | 0.19941 | 0.19941 | 0.0 | 54.28 Neigh | 0.093561 | 0.093561 | 0.093561 | 0.0 | 25.47 Comm | 0.030573 | 0.030573 | 0.030573 | 0.0 | 8.32 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.13 Other | | 0.04326 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 464 Dangerous builds = 428 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464599 -235.47625 -235.47625 -10.007506 22.876125 -8.3219016 -44.576741 -235.47625 0 1464600 -235.47626 -235.47626 31.65573 48.884197 31.24536 14.837634 -235.47626 0 1464700 -235.47651 -235.47651 -5.8514851 -2.2965272 -2.67344 -12.584488 -235.47651 0 1464800 -235.47655 -235.47655 4.6896071 2.9434198 3.1493605 7.9760409 -235.47655 0 1464900 -235.47661 -235.47661 -0.19290786 -0.30961512 0.51965712 -0.78876556 -235.47661 0 1465000 -235.47661 -235.47661 -0.13744014 0.013257701 -0.21679086 -0.20878726 -235.47661 0 1465100 -235.47661 -235.47661 0.0078301366 0.18820722 -0.11607271 -0.048644099 -235.47661 0 1465200 -235.47661 -235.47661 0.0071476017 0.01251503 0.0038861272 0.0050416475 -235.47661 0 1465300 -235.47661 -235.47661 0.0010599386 0.0014036122 0.00092338678 0.00085281688 -235.47661 0 1465400 -235.47661 -235.47661 2.8800318e-07 -6.4181972e-07 2.1728682e-07 1.2885424e-06 -235.47661 0 1465491 -235.47661 -235.47661 -1.2264813e-08 -9.1471206e-09 6.6075376e-09 -3.4254855e-08 -235.47661 0 Loop time of 0.900241 on 1 procs for 892 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.476247805 -235.476612182 -235.476612182 Force two-norm initial, final = 0.1131 8.47668e-11 Force max component initial, final = 0.0954705 7.33802e-11 Final line search alpha, max atom move = 1 7.33802e-11 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54676 | 0.54676 | 0.54676 | 0.0 | 60.73 Neigh | 0.18309 | 0.18309 | 0.18309 | 0.0 | 20.34 Comm | 0.026904 | 0.026904 | 0.026904 | 0.0 | 2.99 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.10 Other | | 0.1424 | | | 15.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5808 Ave neighs/atom = 50.069 Neighbor list builds = 502 Dangerous builds = 473 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465491 -235.47812 -235.47812 -14.996017 10.915759 -26.306613 -29.597199 -235.47812 0 1465500 -235.47813 -235.47813 -11.039519 -13.106307 -12.1092 -7.9030492 -235.47813 0 1465600 -235.47821 -235.47821 -0.25249264 -0.44628702 -0.067435915 -0.24375498 -235.47821 0 1465700 -235.47821 -235.47821 -0.40115653 -0.4751707 -0.47806529 -0.25023361 -235.47821 0 1465800 -235.47821 -235.47821 0.015395481 -0.0033206979 0.02090018 0.028606961 -235.47821 0 1465900 -235.47821 -235.47821 -0.02893042 -0.03003494 -0.0013083037 -0.055448016 -235.47821 0 1466000 -235.47821 -235.47821 -8.3069369e-05 0.00078554245 -0.0011558516 0.00012110101 -235.47821 0 1466100 -235.47821 -235.47821 2.2081097e-07 4.4223948e-06 -1.4270564e-06 -2.3329055e-06 -235.47821 0 1466198 -235.47821 -235.47821 -6.8443448e-09 -3.7422109e-09 5.8615249e-09 -2.2652348e-08 -235.47821 0 Loop time of 0.477923 on 1 procs for 707 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.478120682 -235.478209215 -235.478209215 Force two-norm initial, final = 0.0891514 2.67559e-10 Force max component initial, final = 0.0633854 6.00533e-11 Final line search alpha, max atom move = 0.5 3.00266e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3285 | 0.3285 | 0.3285 | 0.0 | 68.74 Neigh | 0.029201 | 0.029201 | 0.029201 | 0.0 | 6.11 Comm | 0.024473 | 0.024473 | 0.024473 | 0.0 | 5.12 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.13 Other | | 0.09501 | | | 19.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 87 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466198 -235.47175 -235.47175 32.354151 39.741206 -27.747527 85.068774 -235.47175 0 1466200 -235.47181 -235.47181 -16.16505 -11.695977 -19.338204 -17.460968 -235.47181 0 1466300 -235.47251 -235.47251 0.5011577 0.592064 0.61569325 0.29571586 -235.47251 0 1466400 -235.47252 -235.47252 -0.53110003 -1.3082372 0.55947283 -0.84453573 -235.47252 0 1466500 -235.47252 -235.47252 0.17113774 0.15069857 0.17093745 0.19177718 -235.47252 0 1466600 -235.47252 -235.47252 0.0010425072 0.015104901 0.00089915256 -0.012876532 -235.47252 0 1466700 -235.47252 -235.47252 0.0012300798 0.0014930496 0.00059086416 0.0016063256 -235.47252 0 1466798 -235.47252 -235.47252 0.0002884579 0.00081380413 -0.0010692549 0.0011208245 -235.47252 0 Loop time of 0.404105 on 1 procs for 600 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471752676 -235.472523148 -235.472523148 Force two-norm initial, final = 0.215492 7.40305e-06 Force max component initial, final = 0.182174 2.39964e-06 Final line search alpha, max atom move = 1 2.39964e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25969 | 0.25969 | 0.25969 | 0.0 | 64.26 Neigh | 0.046399 | 0.046399 | 0.046399 | 0.0 | 11.48 Comm | 0.023834 | 0.023834 | 0.023834 | 0.0 | 5.90 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.13 Other | | 0.07355 | | | 18.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 148 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466798 -235.45676 -235.45676 68.177243 52.542253 -21.302418 173.29189 -235.45676 0 1466800 -235.45694 -235.45694 -21.349846 -17.292841 -22.603666 -24.153031 -235.45694 0 1466900 -235.45903 -235.45903 1.2641463 -0.12097767 -0.93482316 4.8482396 -235.45903 0 1467000 -235.45908 -235.45908 -1.1186385 -1.5097552 -0.37069841 -1.4754619 -235.45908 0 1467100 -235.45908 -235.45908 0.021526927 -0.00037119793 0.23095383 -0.16600186 -235.45908 0 1467200 -235.45908 -235.45908 -0.054131782 -0.1140898 0.03655939 -0.084864934 -235.45908 0 1467300 -235.45908 -235.45908 -0.014334923 -0.010318223 0.010115937 -0.042802483 -235.45908 0 1467400 -235.45908 -235.45908 -0.0096766005 -0.0092968704 -0.017361543 -0.0023713886 -235.45908 0 1467500 -235.45908 -235.45908 -0.014202164 -0.02475616 0.0027832524 -0.020633585 -235.45908 0 1467600 -235.45908 -235.45908 -0.0057195411 -0.006981484 -0.0055241801 -0.0046529593 -235.45908 0 1467700 -235.45908 -235.45908 -0.0053343231 -0.0029439329 -0.0049939012 -0.0080651351 -235.45908 0 1467742 -235.45908 -235.45908 -7.0903134e-05 -0.00012522262 -3.3444395e-05 -5.404239e-05 -235.45908 0 Loop time of 0.645888 on 1 procs for 944 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.456755616 -235.459077812 -235.459077812 Force two-norm initial, final = 0.402101 3.97678e-07 Force max component initial, final = 0.371139 2.68239e-07 Final line search alpha, max atom move = 1 2.68239e-07 Iterations, force evaluations = 944 1887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46341 | 0.46341 | 0.46341 | 0.0 | 71.75 Neigh | 0.077186 | 0.077186 | 0.077186 | 0.0 | 11.95 Comm | 0.035891 | 0.035891 | 0.035891 | 0.0 | 5.56 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.14 Other | | 0.06832 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 122 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467742 -235.43475 -235.43475 83.770772 59.365353 -15.135137 207.0821 -235.43475 0 1467800 -235.4369 -235.4369 -3.2333739 -5.8035583 -7.5982997 3.7017362 -235.4369 0 1467900 -235.43693 -235.43693 2.4645188 3.466921 4.3142982 -0.38766273 -235.43693 0 1468000 -235.43694 -235.43694 -4.3641153 -3.9331599 -3.6582033 -5.5009826 -235.43694 0 1468100 -235.437 -235.437 -4.5461363 -3.6095767 -2.9872023 -7.0416298 -235.437 0 1468200 -235.43705 -235.43705 -1.4312408 -1.9566113 -2.1764602 -0.16065095 -235.43705 0 1468300 -235.43706 -235.43706 0.31302093 0.056265338 0.67047384 0.2123236 -235.43706 0 1468400 -235.43706 -235.43706 -0.085363126 -0.14208408 -0.026059692 -0.087945609 -235.43706 0 1468500 -235.43706 -235.43706 0.035840998 0.067793796 0.034140168 0.0055890291 -235.43706 0 1468600 -235.43706 -235.43706 -0.024559504 -0.0056118719 -0.032496807 -0.035569833 -235.43706 0 1468700 -235.43706 -235.43706 -0.0091277351 -0.0021050277 -0.00066421301 -0.024613964 -235.43706 0 1468800 -235.43706 -235.43706 0.00092602064 0.03491083 -0.035371022 0.0032382535 -235.43706 0 1468835 -235.43706 -235.43706 -0.027111298 -0.0072592073 -0.041017639 -0.033057049 -235.43706 0 Loop time of 1.05072 on 1 procs for 1093 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.434745662 -235.437060255 -235.437060255 Force two-norm initial, final = 0.474688 0.00011423 Force max component initial, final = 0.443569 8.79063e-05 Final line search alpha, max atom move = 1 8.79063e-05 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49619 | 0.49619 | 0.49619 | 0.0 | 47.22 Neigh | 0.37294 | 0.37294 | 0.37294 | 0.0 | 35.49 Comm | 0.072798 | 0.072798 | 0.072798 | 0.0 | 6.93 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.10 Other | | 0.1075 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 668 Dangerous builds = 582 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468835 -235.40179 -235.40179 104.33428 70.66053 4.9307187 237.4116 -235.40179 0 1468900 -235.40382 -235.40382 -5.5700435 -5.1318813 -4.8355035 -6.7427456 -235.40382 0 1469000 -235.40383 -235.40383 -1.3885817 -2.416516 -3.5228369 1.7736077 -235.40383 0 1469100 -235.40384 -235.40384 2.9795448 3.31129 3.7417614 1.8855828 -235.40384 0 1469200 -235.40389 -235.40389 -10.002799 -9.3436639 -8.8936674 -11.771067 -235.40389 0 1469300 -235.40391 -235.40391 -2.3437855 -2.8417838 -2.878029 -1.3115435 -235.40391 0 1469400 -235.40391 -235.40391 0.10394948 0.13490531 0.091398492 0.085544643 -235.40391 0 1469500 -235.40391 -235.40391 0.079692226 0.099484264 -0.015968695 0.15556111 -235.40391 0 1469600 -235.40391 -235.40391 -0.015975666 -0.061949125 -0.049211221 0.063233347 -235.40391 0 1469626 -235.40391 -235.40391 -0.013959781 -0.011335593 -0.013243892 -0.017299858 -235.40391 0 Loop time of 0.801983 on 1 procs for 791 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.401787185 -235.403910921 -235.403910921 Force two-norm initial, final = 0.541575 6.22854e-05 Force max component initial, final = 0.5086 3.7049e-05 Final line search alpha, max atom move = 1 3.7049e-05 Iterations, force evaluations = 791 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40405 | 0.40405 | 0.40405 | 0.0 | 50.38 Neigh | 0.28345 | 0.28345 | 0.28345 | 0.0 | 35.34 Comm | 0.041129 | 0.041129 | 0.041129 | 0.0 | 5.13 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.10 Other | | 0.07239 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 608 Dangerous builds = 522 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469626 -235.35571 -235.35571 134.21364 73.569057 42.530975 286.54088 -235.35571 0 1469700 -235.358 -235.358 -3.4671162 -6.1418142 -9.2419417 4.9824074 -235.358 0 1469800 -235.35809 -235.35809 0.63092244 0.86785223 0.54342938 0.48148572 -235.35809 0 1469900 -235.3581 -235.3581 -0.08855085 0.15595053 -0.025963635 -0.39563945 -235.3581 0 1470000 -235.3581 -235.3581 -0.08698504 -0.26631089 -0.0039417297 0.0092975049 -235.3581 0 1470100 -235.35811 -235.35811 -0.079020105 -0.025873107 -0.17873522 -0.032451989 -235.35811 0 1470200 -235.35811 -235.35811 -0.0068765017 -0.0014249923 -0.0088225269 -0.010381986 -235.35811 0 1470222 -235.35811 -235.35811 -0.011365918 0.00050135203 -0.025488926 -0.0091101798 -235.35811 0 Loop time of 0.467978 on 1 procs for 596 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.355706229 -235.358105021 -235.358105021 Force two-norm initial, final = 0.650584 6.36022e-05 Force max component initial, final = 0.613952 5.46372e-05 Final line search alpha, max atom move = 1 5.46372e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24709 | 0.24709 | 0.24709 | 0.0 | 52.80 Neigh | 0.13036 | 0.13036 | 0.13036 | 0.0 | 27.86 Comm | 0.0141 | 0.0141 | 0.0141 | 0.0 | 3.01 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.12 Other | | 0.07577 | | | 16.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 213 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470222 -235.29736 -235.29736 147.71209 36.840075 70.144814 336.15138 -235.29736 0 1470300 -235.30019 -235.30019 -12.944058 -11.884384 -11.371638 -15.576152 -235.30019 0 1470400 -235.30027 -235.30027 -4.8462714 -8.0621338 -10.818892 4.3422117 -235.30027 0 1470500 -235.30032 -235.30032 3.4492768 4.6479724 5.6933496 0.0065084812 -235.30032 0 1470600 -235.30047 -235.30047 -1.3798482 -8.8898263 -15.098331 19.848613 -235.30047 0 1470700 -235.30055 -235.30055 -2.3634577 -2.3980191 -2.4862887 -2.2060653 -235.30055 0 1470800 -235.30058 -235.30058 0.032355867 0.051637668 0.023055827 0.022374106 -235.30058 0 1470900 -235.30058 -235.30058 -0.087294613 -0.1390771 -0.21035587 0.08754913 -235.30058 0 1471000 -235.30058 -235.30058 0.0091753889 -0.030158103 0.06369301 -0.0060087407 -235.30058 0 1471100 -235.30058 -235.30058 -0.015672837 -0.028590991 -0.0072515336 -0.011175988 -235.30058 0 1471200 -235.30058 -235.30058 -0.0061263664 -0.0055161858 -0.0022194769 -0.010643436 -235.30058 0 1471300 -235.30058 -235.30058 -0.0002129065 0.00042122329 0.00041919228 -0.0014791351 -235.30058 0 1471400 -235.30058 -235.30058 -0.00029365007 -0.00024663339 -8.8185539e-05 -0.00054613129 -235.30058 0 1471500 -235.30058 -235.30058 -0.00025390357 -0.00025453492 0.00047477164 -0.00098194744 -235.30058 0 1471600 -235.30058 -235.30058 -4.6490685e-05 -0.00016028254 -5.695441e-06 2.6505927e-05 -235.30058 0 1471632 -235.30058 -235.30058 -1.975194e-07 -7.2253127e-08 -3.3885709e-07 -1.8144798e-07 -235.30058 0 Loop time of 1.23095 on 1 procs for 1410 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.297357387 -235.300581136 -235.300581136 Force two-norm initial, final = 0.751759 2.85254e-08 Force max component initial, final = 0.720414 6.30056e-09 Final line search alpha, max atom move = 0.5 3.15028e-09 Iterations, force evaluations = 1410 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69911 | 0.69911 | 0.69911 | 0.0 | 56.79 Neigh | 0.26682 | 0.26682 | 0.26682 | 0.0 | 21.68 Comm | 0.092642 | 0.092642 | 0.092642 | 0.0 | 7.53 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.03 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.10 Other | | 0.1707 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 776 Dangerous builds = 680 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471632 -235.23466 -235.23466 231.28506 81.574936 142.84126 469.43898 -235.23466 0 1471700 -235.23998 -235.23998 -13.053576 -5.0200394 -1.4366595 -32.704029 -235.23998 0 1471800 -235.2404 -235.2404 11.813441 5.8332958 3.1037146 26.503313 -235.2404 0 1471900 -235.24061 -235.24061 -16.383927 -19.560321 -21.255065 -8.3363958 -235.24061 0 1472000 -235.24074 -235.24074 -5.5743315 -2.2521908 -0.83071485 -13.640089 -235.24074 0 1472100 -235.24083 -235.24083 6.1667271 3.0656977 1.7371768 13.697307 -235.24083 0 1472200 -235.2409 -235.2409 -9.7581256 -11.655325 -12.645148 -4.9739038 -235.2409 0 1472300 -235.24095 -235.24095 -3.7050509 -1.5189502 -0.6005467 -8.9956558 -235.24095 0 1472400 -235.24099 -235.24099 4.3039038 2.1731757 1.2739058 9.4646298 -235.24099 0 1472500 -235.24102 -235.24102 -7.0888043 -8.4683522 -9.1845625 -3.6134983 -235.24102 0 1472600 -235.24105 -235.24105 -2.8858155 -1.1936049 -0.48610107 -6.9777405 -235.24105 0 1472700 -235.24107 -235.24107 3.5747057 2.0525644 1.4211491 7.2504036 -235.24107 0 1472800 -235.24109 -235.24109 -5.4161645 -6.4136376 -6.9346839 -2.9001719 -235.24109 0 1472900 -235.24111 -235.24111 -2.5137031 -1.0046785 -0.37388516 -6.1625457 -235.24111 0 1473000 -235.24112 -235.24112 3.0919257 1.9245645 1.4472354 5.9039773 -235.24112 0 1473100 -235.24114 -235.24114 -4.4320571 -5.230894 -5.6488893 -2.4163878 -235.24114 0 1473200 -235.24115 -235.24115 -1.8792609 -0.60309388 -0.067565809 -4.9671229 -235.24115 0 1473300 -235.24116 -235.24116 2.7089711 1.6731431 1.2510252 5.2027448 -235.24116 0 1473400 -235.24117 -235.24117 -3.6731646 -4.3800039 -4.7458284 -1.8936615 -235.24117 0 1473500 -235.24118 -235.24118 -1.4665725 -0.33746736 0.1382573 -4.2005074 -235.24118 0 1473600 -235.24119 -235.24119 2.6282276 1.7336041 1.3742571 4.7768216 -235.24119 0 1473700 -235.2412 -235.2412 -2.9791865 -3.6235103 -3.9513837 -1.3626656 -235.2412 0 1473800 -235.24121 -235.24121 -1.1054107 -0.03466554 0.42015314 -3.7017197 -235.24121 0 1473900 -235.24121 -235.24121 2.4094483 1.5725054 1.2364171 4.4194226 -235.24121 0 1474000 -235.24122 -235.24122 -2.4158589 -2.964137 -3.241339 -1.0421008 -235.24122 0 1474100 -235.24136 -235.24136 1.1235848 1.2401385 1.2813412 0.84927476 -235.24136 0 1474200 -235.24138 -235.24138 -0.22752415 -0.29438127 -0.32731393 -0.060877252 -235.24138 0 1474300 -235.24138 -235.24138 -0.15787172 0.60009001 -0.30738842 -0.76631676 -235.24138 0 1474400 -235.24138 -235.24138 0.091847355 0.067211627 0.080441422 0.12788902 -235.24138 0 1474500 -235.24138 -235.24138 0.056728873 0.069599917 0.05230917 0.048277532 -235.24138 0 1474600 -235.24138 -235.24138 0.013517035 0.0039404591 0.018786746 0.017823902 -235.24138 0 1474621 -235.24138 -235.24138 -0.0018153559 0.0013377542 -0.0070752695 0.00029144751 -235.24138 0 Loop time of 3.83656 on 1 procs for 2989 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.2346575 -235.241383904 -235.241383904 Force two-norm initial, final = 1.0815 1.94645e-05 Force max component initial, final = 1.00632 1.51717e-05 Final line search alpha, max atom move = 1 1.51717e-05 Iterations, force evaluations = 2989 5978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4773 | 1.4773 | 1.4773 | 0.0 | 38.51 Neigh | 1.7681 | 1.7681 | 1.7681 | 0.0 | 46.09 Comm | 0.30999 | 0.30999 | 0.30999 | 0.0 | 8.08 Output | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.02 Modify | 0.0029819 | 0.0029819 | 0.0029819 | 0.0 | 0.08 Other | | 0.2776 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 4172 Dangerous builds = 3730 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474621 -235.18769 -235.18769 350.76336 187.2032 231.30087 633.78601 -235.18769 0 1474700 -235.20128 -235.20128 -17.373476 -15.713654 -15.588722 -20.818054 -235.20128 0 1474800 -235.20144 -235.20144 -6.4701919 -12.357975 -13.749752 6.6971515 -235.20144 0 1474900 -235.20155 -235.20155 5.3964202 8.099059 8.7494082 -0.65920659 -235.20155 0 1475000 -235.20163 -235.20163 -10.557914 -9.5437646 -9.4728302 -12.657148 -235.20163 0 1475100 -235.2017 -235.2017 -4.5777964 -8.7819688 -9.77722 4.8257996 -235.2017 0 1475200 -235.20176 -235.20176 4.1290167 6.2417769 6.7570813 -0.61180832 -235.20176 0 1475300 -235.20181 -235.20181 -8.4683462 -7.6413244 -7.5823183 -10.181396 -235.20181 0 1475400 -235.20186 -235.20186 -3.7125812 -7.1375452 -7.9508199 3.9506216 -235.20186 0 1475500 -235.2019 -235.2019 3.4074198 5.1767267 5.610407 -0.56487437 -235.2019 0 1475600 -235.20194 -235.20194 -7.1333647 -6.4282766 -6.3763786 -8.595439 -235.20194 0 1475700 -235.20197 -235.20197 -3.141244 -6.0473359 -6.739762 3.3633658 -235.20197 0 1475800 -235.202 -235.202 2.914192 4.4430409 4.8191104 -0.51957535 -235.202 0 1475900 -235.20203 -235.20203 -6.1903818 -5.5734225 -5.5276692 -7.4700538 -235.20203 0 1476000 -235.20205 -235.20205 -2.6518859 -5.1572482 -5.7563692 2.9579596 -235.20205 0 1476100 -235.20207 -235.20207 2.5739908 3.966284 4.3103171 -0.55462855 -235.20207 0 1476200 -235.2021 -235.2021 -5.3634964 -4.7772057 -4.7257064 -6.5875771 -235.2021 0 1476300 -235.20212 -235.20212 -2.1420088 -4.2758328 -4.7857358 2.6355421 -235.20212 0 1476400 -235.20213 -235.20213 2.3901337 3.6818047 4.0021785 -0.5135821 -235.20213 0 1476500 -235.20215 -235.20215 -4.7696878 -4.2011568 -4.1446157 -5.9632907 -235.20215 0 1476600 -235.20217 -235.20217 -1.9978501 -3.9288368 -4.3935373 2.3288238 -235.20217 0 1476700 -235.20218 -235.20218 2.3966616 3.5252403 3.8115182 -0.14677374 -235.20218 0 1476800 -235.2022 -235.2022 -4.293049 -3.7436821 -3.6836165 -5.4518486 -235.2022 0 1476900 -235.20221 -235.20221 -1.8954617 -3.6801456 -4.1120992 2.1058598 -235.20221 0 1477000 -235.20222 -235.20222 2.3913419 3.3861179 3.6432812 0.14462647 -235.20222 0 1477100 -235.20223 -235.20223 -3.8832336 -3.3536257 -3.2918815 -5.0041935 -235.20223 0 1477200 -235.20224 -235.20224 -1.7815847 -3.4461803 -3.8501509 1.9515771 -235.20224 0 1477300 -235.20226 -235.20226 2.4225669 3.3057351 3.5391291 0.42283665 -235.20226 0 1477400 -235.20227 -235.20227 -3.4471911 -2.9307172 -2.8652154 -4.5456406 -235.20227 0 1477500 -235.20228 -235.20228 -1.5746366 -3.1369264 -3.5151261 1.9281428 -235.20228 0 1477600 -235.20229 -235.20229 2.4949237 3.2847327 3.498184 0.70185431 -235.20229 0 1477700 -235.20229 -235.20229 -3.1277153 -2.6033104 -2.5317453 -4.2480901 -235.20229 0 1477800 -235.2023 -235.2023 -1.4716536 -2.9264232 -3.2774691 1.7889316 -235.2023 0 1477900 -235.20231 -235.20231 2.6459666 3.3542667 3.5514088 1.0322244 -235.20231 0 1478000 -235.20232 -235.20232 -2.9429738 -2.3809949 -2.2982777 -4.1496488 -235.20232 0 1478100 -235.20233 -235.20233 -1.4181985 -2.7700509 -3.09706 1.6125154 -235.20233 0 1478200 -235.20254 -235.20254 -0.38077739 -0.18416551 -0.15406604 -0.80410063 -235.20254 0 1478300 -235.20256 -235.20256 -0.049800678 -0.23501524 0.24232457 -0.15671136 -235.20256 0 1478400 -235.20256 -235.20256 0.35671812 0.3408025 0.2797749 0.44957695 -235.20256 0 1478500 -235.20256 -235.20256 -0.38832935 -0.07875272 -0.27845023 -0.80778512 -235.20256 0 1478600 -235.20287 -235.20287 7.4311973 9.2911294 10.269862 2.7326002 -235.20287 0 1478700 -235.20415 -235.20415 4.4179431 6.5728096 7.2066868 -0.5256671 -235.20415 0 1478800 -235.2042 -235.2042 -8.5516162 -7.7537083 -7.6466296 -10.254511 -235.2042 0 1478900 -235.20453 -235.20453 5.4511344 2.9793025 2.340993 11.033108 -235.20453 0 1479000 -235.20457 -235.20457 -7.80597 -9.4617701 -10.039255 -3.9168853 -235.20457 0 1479100 -235.20461 -235.20461 -3.3637482 -1.2937922 -0.72512504 -8.0723272 -235.20461 0 1479200 -235.20488 -235.20488 -0.23439774 1.5377148 2.1561164 -4.3970244 -235.20488 0 1479300 -235.20522 -235.20522 -10.284165 -12.455404 -13.286487 -5.1106029 -235.20522 0 1479400 -235.20528 -235.20528 -4.0085413 -1.5596523 -0.79229063 -9.673681 -235.20528 0 1479500 -235.20532 -235.20532 5.2058271 2.8054354 2.0722554 10.73979 -235.20532 0 1479600 -235.20537 -235.20537 -8.4788186 -10.274172 -10.974397 -4.1878868 -235.20537 0 1479621 -235.20538 -235.20538 -7.9628351 -7.2187146 -7.0586876 -9.611103 -235.20538 0 Loop time of 4.94492 on 1 procs for 5000 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.187692079 -235.205380501 -235.205381244 Force two-norm initial, final = 1.52117 0.0325776 Force max component initial, final = 1.35922 0.0205925 Final line search alpha, max atom move = 0.344579 0.00709576 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8303 | 1.8303 | 1.8303 | 0.0 | 37.01 Neigh | 2.2918 | 2.2918 | 2.2918 | 0.0 | 46.35 Comm | 0.33583 | 0.33583 | 0.33583 | 0.0 | 6.79 Output | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.02 Modify | 0.0047407 | 0.0047407 | 0.0047407 | 0.0 | 0.10 Other | | 0.4814 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5852 Ave neighs/atom = 50.4483 Neighbor list builds = 7679 Dangerous builds = 6887 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479621 -235.17798 -235.17798 319.26579 198.63626 233.42961 525.7315 -235.17798 0 1479700 -235.18548 -235.18548 -33.501176 -30.360226 -30.091 -40.052303 -235.18548 0 1479800 -235.18621 -235.18621 -14.552043 -28.349147 -31.337592 16.030609 -235.18621 0 1479900 -235.18682 -235.18682 13.867363 20.643652 22.1096 -1.1511626 -235.18682 0 1480000 -235.18737 -235.18737 -27.011931 -24.385779 -24.172945 -32.477071 -235.18737 0 1480100 -235.18786 -235.18786 -11.987645 -23.514822 -25.935293 13.487182 -235.18786 0 1480200 -235.18832 -235.18832 11.969592 18.070945 19.352292 -1.5144598 -235.18832 0 1480300 -235.18876 -235.18876 -24.875434 -22.395959 -22.215381 -30.014961 -235.18876 0 1480400 -235.18919 -235.18919 -11.268323 -22.208247 -24.473068 12.876345 -235.18919 0 1480500 -235.18961 -235.18961 11.730865 17.779558 19.047096 -1.6340596 -235.18961 0 1480600 -235.19005 -235.19005 -25.054954 -22.510993 -22.328393 -30.325476 -235.19005 0 1480700 -235.19049 -235.19049 -11.431239 -22.507849 -24.81238 13.026512 -235.19049 0 1480800 -235.19093 -235.19093 11.881076 17.995733 19.30146 -1.6539653 -235.19093 0 1480900 -235.19137 -235.19137 -24.922516 -22.372565 -22.179796 -30.215187 -235.19137 0 1481000 -235.19179 -235.19179 -11.124122 -21.863667 -24.116118 12.60742 -235.19179 0 1481100 -235.19218 -235.19218 10.978424 16.619603 17.844424 -1.528755 -235.19218 0 1481200 -235.19254 -235.19254 -21.960745 -19.717736 -19.55089 -26.613609 -235.19254 0 1481300 -235.19285 -235.19285 -9.176365 -18.079459 -19.963093 10.513457 -235.19285 0 1481400 -235.19311 -235.19311 8.6385885 13.125605 14.125314 -1.3351536 -235.19311 0 1481500 -235.19333 -235.19333 -16.734048 -15.016088 -14.89066 -20.295395 -235.19333 0 1481600 -235.1935 -235.1935 -6.8353881 -13.448972 -14.888461 7.8312688 -235.1935 0 1481700 -235.19364 -235.19364 6.2821829 9.5364605 10.284572 -0.97448413 -235.19364 0 1481800 -235.19376 -235.19376 -12.109593 -10.878772 -10.792625 -14.657383 -235.19376 0 1481900 -235.19385 -235.19385 -4.9016132 -9.649883 -10.686396 5.631439 -235.19385 0 1482000 -235.19392 -235.19392 4.4540134 6.7728414 7.3021491 -0.71295016 -235.19392 0 1482100 -235.19398 -235.19398 -8.6293779 -7.755778 -7.6974574 -10.434898 -235.19398 0 1482200 -235.19403 -235.19403 -3.5059228 -6.899478 -7.6324646 4.0141743 -235.19403 0 1482300 -235.19406 -235.19406 3.1777978 4.8386267 5.2148624 -0.52009569 -235.19406 0 1482400 -235.19409 -235.19409 -6.2125062 -5.5843403 -5.5435242 -7.5096542 -235.19409 0 1482500 -235.19412 -235.19412 -2.3567548 -4.7431826 -5.2548384 2.9277567 -235.19412 0 1482600 -235.19414 -235.19414 2.4416506 3.7231594 4.012537 -0.41074453 -235.19414 0 1482700 -235.19415 -235.19415 -4.3585447 -3.8064438 -3.7560321 -5.5131582 -235.19415 0 1482800 -235.19416 -235.19416 -1.8175209 -3.5816809 -3.9595958 2.088714 -235.19416 0 1482900 -235.19417 -235.19417 2.5156386 3.3473987 3.5472463 0.65227087 -235.19417 0 1483000 -235.19418 -235.19418 -3.0351957 -2.4899246 -2.4230858 -4.1925767 -235.19418 0 1483100 -235.19419 -235.19419 -1.4202742 -2.7698674 -3.0587447 1.5677895 -235.19419 0 1483200 -235.19426 -235.19426 -2.3646392 -2.7947799 -2.9125626 -1.386575 -235.19426 0 1483300 -235.1943 -235.1943 -0.023604227 0.26050702 0.95666147 -1.2879812 -235.1943 0 1483400 -235.1943 -235.1943 0.28287865 0.11583879 0.40834869 0.32444847 -235.1943 0 1483500 -235.1943 -235.1943 -0.029762269 -0.20243223 0.098565559 0.014579869 -235.1943 0 1483600 -235.1943 -235.1943 0.0011247333 -0.0027045052 0.00071794322 0.005360762 -235.1943 0 1483700 -235.1943 -235.1943 0.0062689157 0.0082670527 -0.016450123 0.026989817 -235.1943 0 1483800 -235.1943 -235.1943 0.0011367275 -0.00048406975 0.00049446909 0.0033997833 -235.1943 0 1483898 -235.1943 -235.1943 0.00178978 0.01228484 -0.00065019872 -0.0062653012 -235.1943 0 Loop time of 4.78939 on 1 procs for 4277 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.17798032 -235.194300701 -235.194300701 Force two-norm initial, final = 1.31877 2.97034e-05 Force max component initial, final = 1.12853 2.63746e-05 Final line search alpha, max atom move = 1 2.63746e-05 Iterations, force evaluations = 4277 8553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8591 | 1.8591 | 1.8591 | 0.0 | 38.82 Neigh | 2.2 | 2.2 | 2.2 | 0.0 | 45.93 Comm | 0.29377 | 0.29377 | 0.29377 | 0.0 | 6.13 Output | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.02 Modify | 0.0040855 | 0.0040855 | 0.0040855 | 0.0 | 0.09 Other | | 0.4316 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 6022 Dangerous builds = 5397 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483898 -235.19447 -235.19447 27.690783 21.457514 21.37593 40.238904 -235.19447 0 1483900 -235.19447 -235.19447 1.3997089 2.0118298 2.2073399 -0.020042853 -235.19447 0 1484000 -235.19451 -235.19451 0.71991225 0.29031208 0.31228817 1.5571365 -235.19451 0 1484100 -235.19451 -235.19451 0.017471344 -0.023730098 0.0034764021 0.072667727 -235.19451 0 1484200 -235.19451 -235.19451 0.019853384 0.025470872 0.081917805 -0.047828526 -235.19451 0 1484288 -235.19451 -235.19451 -0.0031002841 -0.0029594842 -0.0029982387 -0.0033431294 -235.19451 0 Loop time of 0.143237 on 1 procs for 390 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19446727 -235.194505313 -235.194505313 Force two-norm initial, final = 0.10893 1.30186e-05 Force max component initial, final = 0.0864112 7.17925e-06 Final line search alpha, max atom move = 1 7.17925e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1037 | 0.1037 | 0.1037 | 0.0 | 72.40 Neigh | 0.011181 | 0.011181 | 0.011181 | 0.0 | 7.81 Comm | 0.0069344 | 0.0069344 | 0.0069344 | 0.0 | 4.84 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.05 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.25 Other | | 0.021 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484288 -235.19326 -235.19326 273.38721 190.97721 229.1404 400.04403 -235.19326 0 1484300 -235.19537 -235.19537 -5.0169187 -40.236407 49.289548 -24.103897 -235.19537 0 1484400 -235.19568 -235.19568 -3.3704647 -1.1609588 -0.90616407 -8.0442712 -235.19568 0 1484500 -235.19571 -235.19571 3.9949352 2.2443233 2.0443775 7.6961049 -235.19571 0 1484600 -235.19573 -235.19573 -5.3160674 -6.4681514 -6.6606337 -2.8194172 -235.19573 0 1484700 -235.19588 -235.19588 -5.8810565 -4.2965948 -4.1403929 -9.2061819 -235.19588 0 1484800 -235.1959 -235.1959 0.53799767 0.84568818 0.88690206 -0.11859725 -235.1959 0 1484900 -235.19592 -235.19592 -1.862755 -0.26913429 -3.4672625 -1.8518681 -235.19592 0 1485000 -235.19592 -235.19592 -0.035230772 0.077549317 -0.074509073 -0.10873256 -235.19592 0 1485100 -235.19592 -235.19592 -0.10528018 -0.24086496 -0.096018359 0.021042786 -235.19592 0 1485200 -235.19592 -235.19592 0.025931391 0.040497597 0.04229063 -0.0049940536 -235.19592 0 1485300 -235.19592 -235.19592 0.010007407 0.011931171 0.020763988 -0.0026729374 -235.19592 0 1485400 -235.19592 -235.19592 0.10656129 0.11367831 0.12561083 0.08039472 -235.19592 0 1485500 -235.19592 -235.19592 -0.0042985997 -0.00052480548 -0.011579791 -0.00079120255 -235.19592 0 1485578 -235.19592 -235.19592 0.018955589 0.021928645 0.015755531 0.019182592 -235.19592 0 Loop time of 1.02594 on 1 procs for 1290 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193260812 -235.195920494 -235.195920494 Force two-norm initial, final = 1.07695 7.40151e-05 Force max component initial, final = 0.859112 4.71153e-05 Final line search alpha, max atom move = 1 4.71153e-05 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56074 | 0.56074 | 0.56074 | 0.0 | 54.66 Neigh | 0.27123 | 0.27123 | 0.27123 | 0.0 | 26.44 Comm | 0.068439 | 0.068439 | 0.068439 | 0.0 | 6.67 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.12 Other | | 0.1241 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 820 Dangerous builds = 711 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485578 -235.19611 -235.19611 282.01355 210.99341 236.49631 398.55091 -235.19611 0 1485600 -235.19816 -235.19816 -23.607922 -37.610254 -35.290397 2.076884 -235.19816 0 1485700 -235.19825 -235.19825 4.0048204 6.2953929 6.4685461 -0.74947779 -235.19825 0 1485800 -235.19829 -235.19829 -7.1496253 -6.4194605 -6.401753 -8.6276624 -235.19829 0 1485900 -235.19832 -235.19832 -2.6476359 -5.5336691 -5.7466658 3.3374271 -235.19832 0 1486000 -235.1985 -235.1985 -10.071961 -6.2311395 -6.0147 -17.970044 -235.1985 0 1486100 -235.19852 -235.19852 -2.2025299 -4.3384614 -1.5283676 -0.7407608 -235.19852 0 1486200 -235.19853 -235.19853 0.48112329 -0.084528483 1.1368749 0.39102345 -235.19853 0 1486300 -235.19853 -235.19853 -0.020705905 -0.029996658 -0.016248979 -0.015872076 -235.19853 0 1486400 -235.19853 -235.19853 -0.029337489 -0.025059787 -0.039104014 -0.023848666 -235.19853 0 1486500 -235.19853 -235.19853 -0.033901804 -0.045501894 -0.027585935 -0.028617582 -235.19853 0 1486600 -235.19853 -235.19853 -0.01877985 -0.025583782 -0.015269529 -0.015486237 -235.19853 0 1486700 -235.19853 -235.19853 -9.6685678e-05 -2.5807564e-05 -0.00017376261 -9.0486863e-05 -235.19853 0 1486722 -235.19853 -235.19853 -2.4103801e-06 2.7512799e-05 -1.5937784e-05 -1.8806155e-05 -235.19853 0 Loop time of 0.767068 on 1 procs for 1144 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.196111227 -235.198532869 -235.198532869 Force two-norm initial, final = 1.09887 8.71884e-07 Force max component initial, final = 0.856218 3.07897e-07 Final line search alpha, max atom move = 0.5 1.53949e-07 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37752 | 0.37752 | 0.37752 | 0.0 | 49.22 Neigh | 0.23852 | 0.23852 | 0.23852 | 0.0 | 31.10 Comm | 0.053604 | 0.053604 | 0.053604 | 0.0 | 6.99 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.03 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.14 Other | | 0.09611 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 784 Dangerous builds = 682 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486722 -235.19971 -235.19971 270.15442 210.7254 226.75558 372.98228 -235.19971 0 1486800 -235.20164 -235.20164 -15.340554 -26.742352 -27.144399 7.865089 -235.20164 0 1486900 -235.20169 -235.20169 -1.5686189 -0.42056466 -0.39139414 -3.893898 -235.20169 0 1487000 -235.2017 -235.2017 -1.5920961 8.2745415 0.57355193 -13.624382 -235.2017 0 1487100 -235.20171 -235.20171 0.0042698691 0.27830044 -0.099809617 -0.16568121 -235.20171 0 1487200 -235.20171 -235.20171 -0.02403817 -0.13279941 0.021137581 0.039547321 -235.20171 0 1487300 -235.20171 -235.20171 0.00051320538 -0.0031813638 0.001042727 0.0036782529 -235.20171 0 1487388 -235.20171 -235.20171 0.000121063 0.00015778136 0.00011354837 9.1859275e-05 -235.20171 0 Loop time of 0.294387 on 1 procs for 666 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199714024 -235.201707009 -235.201707009 Force two-norm initial, final = 1.04608 4.78197e-07 Force max component initial, final = 0.801581 3.39204e-07 Final line search alpha, max atom move = 1 3.39204e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16879 | 0.16879 | 0.16879 | 0.0 | 57.34 Neigh | 0.067977 | 0.067977 | 0.067977 | 0.0 | 23.09 Comm | 0.017342 | 0.017342 | 0.017342 | 0.0 | 5.89 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.04 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.22 Other | | 0.03952 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 298 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487388 -235.20348 -235.20348 239.81988 192.31253 201.79063 325.35649 -235.20348 0 1487400 -235.20458 -235.20458 34.279487 12.438471 10.975348 79.424642 -235.20458 0 1487500 -235.20471 -235.20471 4.0189676 6.4242344 6.4536481 -0.82097966 -235.20471 0 1487600 -235.20475 -235.20475 -6.6752941 -5.9986998 -5.9964111 -8.0307713 -235.20475 0 1487700 -235.20478 -235.20478 -2.2062083 -4.8771487 -4.9073567 3.1658805 -235.20478 0 1487800 -235.20487 -235.20487 -0.63247886 -0.010121962 -0.0043377855 -1.8829768 -235.20487 0 1487900 -235.20491 -235.20491 5.1550197 5.0835341 6.019163 4.362362 -235.20491 0 1488000 -235.20492 -235.20492 0.10888932 0.56548681 0.082984607 -0.32180344 -235.20492 0 1488100 -235.20492 -235.20492 0.023674511 0.026610708 0.01510401 0.029308815 -235.20492 0 1488200 -235.20492 -235.20492 0.047023716 0.039660358 0.019004068 0.08240672 -235.20492 0 1488300 -235.20492 -235.20492 0.019988902 0.029891865 0.02292665 0.0071481904 -235.20492 0 1488400 -235.20492 -235.20492 0.021224591 0.010598091 0.010015909 0.043059771 -235.20492 0 1488500 -235.20492 -235.20492 0.0020596514 0.01168797 -0.0043085522 -0.0012004638 -235.20492 0 1488600 -235.20492 -235.20492 0.0022507394 0.0035732803 -0.0035424327 0.0067213706 -235.20492 0 1488645 -235.20492 -235.20492 -0.001964573 -0.0041089156 -0.0019343474 0.00014954385 -235.20492 0 Loop time of 0.83926 on 1 procs for 1257 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203475919 -235.20492086 -235.20492086 Force two-norm initial, final = 0.924761 1.53783e-05 Force max component initial, final = 0.699468 8.83591e-06 Final line search alpha, max atom move = 1 8.83591e-06 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38749 | 0.38749 | 0.38749 | 0.0 | 46.17 Neigh | 0.29933 | 0.29933 | 0.29933 | 0.0 | 35.67 Comm | 0.039516 | 0.039516 | 0.039516 | 0.0 | 4.71 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.03 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.14 Other | | 0.1115 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 914 Dangerous builds = 865 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488645 -235.2069 -235.2069 193.33395 158.32289 163.54925 258.1297 -235.2069 0 1488700 -235.20746 -235.20746 16.440051 10.594387 10.588777 28.136989 -235.20746 0 1488800 -235.20759 -235.20759 -10.98543 -13.710464 -13.707538 -5.5382872 -235.20759 0 1488900 -235.20764 -235.20764 -3.5861936 -1.1295569 -1.1312944 -8.4977295 -235.20764 0 1489000 -235.20767 -235.20767 15.863713 10.721659 10.725546 26.143934 -235.20767 0 1489100 -235.20769 -235.20769 2.5352531 3.5011344 3.4997799 0.60484501 -235.20769 0 1489200 -235.2077 -235.2077 -2.9931092 -2.3633296 -2.3638004 -4.2521977 -235.2077 0 1489300 -235.20771 -235.20771 -1.3061132 -2.8756279 -2.873294 1.8305822 -235.20771 0 1489400 -235.20775 -235.20775 2.7515912 -0.19475555 3.0314665 5.4180627 -235.20775 0 1489500 -235.20777 -235.20777 -0.19845147 -0.25189724 -0.76893801 0.42548084 -235.20777 0 1489600 -235.20777 -235.20777 -0.016242546 0.057708094 0.026763767 -0.1331995 -235.20777 0 1489700 -235.20777 -235.20777 0.066481666 0.13665284 0.062688347 0.00010380526 -235.20777 0 1489800 -235.20777 -235.20777 -0.003422531 -0.008730184 0.0055569066 -0.0070943155 -235.20777 0 1489900 -235.20777 -235.20777 -0.0050664126 0.010360567 -0.015620722 -0.0099390827 -235.20777 0 1490000 -235.20777 -235.20777 -0.0029451161 -0.00077043138 -0.0067466638 -0.0013182532 -235.20777 0 1490100 -235.20777 -235.20777 0.00020345081 -0.00034722479 -0.00159424 0.0025518172 -235.20777 0 1490200 -235.20777 -235.20777 -1.2973888e-06 6.8590501e-05 -1.8970616e-05 -5.3512052e-05 -235.20777 0 1490300 -235.20777 -235.20777 3.3754911e-06 7.6126037e-06 -1.3360782e-06 3.8499477e-06 -235.20777 0 1490307 -235.20777 -235.20777 -7.9180009e-07 -1.2241009e-06 -4.1526292e-07 -7.3603645e-07 -235.20777 0 Loop time of 1.14701 on 1 procs for 1662 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206897064 -235.207769043 -235.207769043 Force two-norm initial, final = 0.74291 6.81505e-09 Force max component initial, final = 0.555109 2.63295e-09 Final line search alpha, max atom move = 1 2.63295e-09 Iterations, force evaluations = 1662 3324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58067 | 0.58067 | 0.58067 | 0.0 | 50.63 Neigh | 0.37633 | 0.37633 | 0.37633 | 0.0 | 32.81 Comm | 0.077174 | 0.077174 | 0.077174 | 0.0 | 6.73 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.03 Modify | 0.0016868 | 0.0016868 | 0.0016868 | 0.0 | 0.15 Other | | 0.1108 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1259 Dangerous builds = 1158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490307 -235.20948 -235.20948 132.09969 111.27376 111.404 173.62131 -235.20948 0 1490400 -235.20974 -235.20974 -5.4036813 -1.677683 -1.671965 -12.861396 -235.20974 0 1490500 -235.20979 -235.20979 4.5065553 2.4057348 2.4031184 8.7108127 -235.20979 0 1490600 -235.20981 -235.20981 -4.422367 -5.4995769 -5.4982257 -2.2692983 -235.20981 0 1490700 -235.20985 -235.20985 -1.0136168 -0.8007887 -0.80024677 -1.439815 -235.20985 0 1490800 -235.20986 -235.20986 1.2747039 1.9927759 1.8432423 -0.01190649 -235.20986 0 1490900 -235.20986 -235.20986 -0.0087459952 0.010884566 -0.02947762 -0.0076449318 -235.20986 0 1491000 -235.20986 -235.20986 0.18848932 0.14162159 -0.012774434 0.4366208 -235.20986 0 1491100 -235.20986 -235.20986 0.041493241 0.060588138 0.098714805 -0.03482322 -235.20986 0 1491200 -235.20986 -235.20986 -0.004928614 -0.0055955166 -0.0055052954 -0.0036850301 -235.20986 0 1491250 -235.20986 -235.20986 -0.00011233948 -0.0011351107 0.0021408532 -0.0013427609 -235.20986 0 Loop time of 0.734116 on 1 procs for 943 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.209476909 -235.209863321 -235.209863321 Force two-norm initial, final = 0.506017 8.12856e-06 Force max component initial, final = 0.373464 4.60554e-06 Final line search alpha, max atom move = 1 4.60554e-06 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42638 | 0.42638 | 0.42638 | 0.0 | 58.08 Neigh | 0.1865 | 0.1865 | 0.1865 | 0.0 | 25.41 Comm | 0.043293 | 0.043293 | 0.043293 | 0.0 | 5.90 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.13 Other | | 0.07683 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 713 Dangerous builds = 644 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491250 -235.21045 -235.21045 40.658306 35.099475 33.67464 53.200802 -235.21045 0 1491300 -235.21047 -235.21047 -3.2688218 -2.6738954 -2.6740696 -4.4585005 -235.21047 0 1491400 -235.21048 -235.21048 1.285552 1.5175684 1.5169681 0.82211942 -235.21048 0 1491500 -235.21049 -235.21049 -0.031799673 -0.042710627 -0.0026233755 -0.050065018 -235.21049 0 1491600 -235.21049 -235.21049 -0.069631468 -0.070132038 -0.10471033 -0.034052038 -235.21049 0 1491652 -235.21049 -235.21049 0.00023135598 0.005005802 -0.0036271294 -0.00068460466 -235.21049 0 Loop time of 0.351611 on 1 procs for 402 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.210448497 -235.210485199 -235.210485199 Force two-norm initial, final = 0.155672 2.00716e-05 Force max component initial, final = 0.114455 1.07697e-05 Final line search alpha, max atom move = 1 1.07697e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20125 | 0.20125 | 0.20125 | 0.0 | 57.24 Neigh | 0.074334 | 0.074334 | 0.074334 | 0.0 | 21.14 Comm | 0.030033 | 0.030033 | 0.030033 | 0.0 | 8.54 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.12 Other | | 0.04551 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5809 ave 5809 max 5809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5809 Ave neighs/atom = 50.0776 Neighbor list builds = 172 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491652 -235.2094 -235.2094 -65.904198 -57.150657 -54.812855 -85.749083 -235.2094 0 1491700 -235.20949 -235.20949 2.6581891 3.5917519 3.857579 0.52523653 -235.20949 0 1491800 -235.2095 -235.2095 -0.72126199 -0.83537344 -0.44032187 -0.88809065 -235.2095 0 1491900 -235.2095 -235.2095 0.0070613037 0.0012255761 0.087035367 -0.067077032 -235.2095 0 1492000 -235.2095 -235.2095 -0.007780564 -0.0088232607 0.027071509 -0.041589941 -235.2095 0 1492067 -235.2095 -235.2095 4.143186e-05 3.3998111e-05 7.56988e-05 1.4598668e-05 -235.2095 0 Loop time of 0.267649 on 1 procs for 415 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.20940276 -235.209495733 -235.209495733 Force two-norm initial, final = 0.252053 1.73991e-06 Force max component initial, final = 0.184488 5.89318e-07 Final line search alpha, max atom move = 0.5 2.94659e-07 Iterations, force evaluations = 415 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18367 | 0.18367 | 0.18367 | 0.0 | 68.62 Neigh | 0.025269 | 0.025269 | 0.025269 | 0.0 | 9.44 Comm | 0.0070863 | 0.0070863 | 0.0070863 | 0.0 | 2.65 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.13 Other | | 0.05122 | | | 19.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 68 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492067 -235.20669 -235.20669 -152.84879 -128.70238 -131.37508 -198.46889 -235.20669 0 1492100 -235.20711 -235.20711 5.1886182 4.5441478 4.5277178 6.493989 -235.20711 0 1492200 -235.20717 -235.20717 7.5761015 9.0810283 9.0895106 4.5577656 -235.20717 0 1492300 -235.20717 -235.20717 0.12546715 -0.16518666 0.47198279 0.069605328 -235.20717 0 1492400 -235.20717 -235.20717 -0.033373735 -0.16809807 0.11648052 -0.048503654 -235.20717 0 1492500 -235.20717 -235.20717 0.0025986883 0.0024856614 0.0038227166 0.001487687 -235.20717 0 1492600 -235.20717 -235.20717 0.016696002 0.0037774537 0.029454628 0.016855924 -235.20717 0 1492700 -235.20717 -235.20717 0.022089912 0.046437318 -0.0099821594 0.029814577 -235.20717 0 1492800 -235.20717 -235.20717 -0.016782533 -0.010703026 -0.040450376 0.00080580159 -235.20717 0 1492900 -235.20717 -235.20717 -0.00090998039 -0.0010098292 -0.00067630541 -0.0010438066 -235.20717 0 1492907 -235.20717 -235.20717 -7.7246183e-05 0.00012066277 -0.00013719061 -0.00021521071 -235.20717 0 Loop time of 0.317456 on 1 procs for 840 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 = -235.206689317 -235.207173056 -235.207173056 Force two-norm initial, final = 0.584064 9.25174e-07 Force max component initial, final = 0.42697 4.62934e-07 Final line search alpha, max atom move = 1 4.62934e-07 Iterations, force evaluations = 840 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21196 | 0.21196 | 0.21196 | 0.0 | 66.77 Neigh | 0.041429 | 0.041429 | 0.041429 | 0.0 | 13.05 Comm | 0.016734 | 0.016734 | 0.016734 | 0.0 | 5.27 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.06 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.25 Other | | 0.04637 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 182 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492907 -235.20322 -235.20322 -212.34496 -175.3336 -183.19954 -278.50172 -235.20322 0 1493000 -235.20406 -235.20406 -4.5338444 -1.5651922 -1.5308724 -10.505468 -235.20406 0 1493100 -235.20409 -235.20409 4.5746245 2.8952752 2.8775837 7.9510145 -235.20409 0 1493200 -235.20411 -235.20411 -4.8464786 -6.0258805 -6.0478576 -2.4656977 -235.20411 0 1493300 -235.20418 -235.20418 1.9549386 1.1528243 1.1431232 3.5688685 -235.20418 0 1493400 -235.20421 -235.20421 -6.3277309 -6.7222413 -5.9478754 -6.313076 -235.20421 0 1493500 -235.20421 -235.20421 -0.33076421 -1.089519 0.094019409 0.0032069809 -235.20421 0 1493600 -235.20421 -235.20421 0.13160129 0.19976132 -0.0059130191 0.20095556 -235.20421 0 1493700 -235.20421 -235.20421 0.036319822 0.12107448 0.032235699 -0.044350714 -235.20421 0 1493800 -235.20421 -235.20421 0.022642564 0.019721378 0.0105835 0.037622814 -235.20421 0 1493816 -235.20421 -235.20421 0.0021107897 0.0061229344 0.006769427 -0.0065599924 -235.20421 0 Loop time of 0.753028 on 1 procs for 909 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203224233 -235.204211782 -235.204211782 Force two-norm initial, final = 0.812925 3.90812e-05 Force max component initial, final = 0.599035 1.45581e-05 Final line search alpha, max atom move = 1 1.45581e-05 Iterations, force evaluations = 909 1817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34986 | 0.34986 | 0.34986 | 0.0 | 46.46 Neigh | 0.26262 | 0.26262 | 0.26262 | 0.0 | 34.87 Comm | 0.089715 | 0.089715 | 0.089715 | 0.0 | 11.91 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.11 Other | | 0.04987 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 789 Dangerous builds = 736 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493816 -235.19944 -235.19944 -254.19031 -205.56249 -220.13942 -336.86902 -235.19944 0 1493900 -235.2005 -235.2005 -12.686347 -11.15991 -11.12994 -15.76919 -235.2005 0 1494000 -235.2007 -235.2007 -2.4243569 -8.0284806 -8.2395427 8.9949525 -235.2007 0 1494100 -235.20077 -235.20077 2.6464755 5.3980854 5.5138718 -2.9725306 -235.20077 0 1494200 -235.20081 -235.20081 -5.6287643 -4.9879211 -4.9779017 -6.9204702 -235.20081 0 1494300 -235.20083 -235.20083 -1.9357434 -4.241822 -4.3349339 2.7695256 -235.20083 0 1494400 -235.20085 -235.20085 2.5331727 3.6900735 3.7429781 0.16646658 -235.20085 0 1494500 -235.20086 -235.20086 -3.4723198 -2.9094133 -2.8968194 -4.6107269 -235.20086 0 1494600 -235.20095 -235.20095 1.0239696 -3.5235174 -3.3543826 9.9498088 -235.20095 0 1494700 -235.20097 -235.20097 -0.33236674 -0.67717734 0.85004367 -1.1699665 -235.20097 0 1494800 -235.20097 -235.20097 0.32495825 0.32433966 0.33035054 0.32018454 -235.20097 0 1494900 -235.20097 -235.20097 0.0045066604 -0.0033292877 -0.0038331627 0.020682432 -235.20097 0 1495000 -235.20097 -235.20097 -0.037846985 -0.014956603 -0.014427697 -0.084156657 -235.20097 0 1495100 -235.20097 -235.20097 -0.026778909 -0.037427495 -0.042204412 -0.00070482043 -235.20097 0 1495200 -235.20097 -235.20097 -0.0095392985 -0.023420258 -0.0038076354 -0.0013900018 -235.20097 0 1495300 -235.20097 -235.20097 -0.055956331 -0.13042781 -0.0067418313 -0.030699353 -235.20097 0 1495398 -235.20097 -235.20097 -0.0032464377 -0.0068791201 -0.0015709723 -0.0012892208 -235.20097 0 Loop time of 1.53392 on 1 procs for 1582 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19944309 -235.200967644 -235.200967644 Force two-norm initial, final = 0.975115 1.96978e-05 Force max component initial, final = 0.724391 1.47884e-05 Final line search alpha, max atom move = 1 1.47884e-05 Iterations, force evaluations = 1582 3163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64504 | 0.64504 | 0.64504 | 0.0 | 42.05 Neigh | 0.60454 | 0.60454 | 0.60454 | 0.0 | 39.41 Comm | 0.16052 | 0.16052 | 0.16052 | 0.0 | 10.46 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.09 Other | | 0.1222 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 1444 Dangerous builds = 1365 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495398 -235.19589 -235.19589 -275.58874 -215.71891 -240.4748 -370.57251 -235.19589 0 1495400 -235.19612 -235.19612 22.554856 67.756423 49.180653 -49.272507 -235.19612 0 1495500 -235.19721 -235.19721 -17.428828 -14.977812 -14.86244 -22.446231 -235.19721 0 1495600 -235.19751 -235.19751 -3.6073447 -10.375537 -10.919831 10.473333 -235.19751 0 1495700 -235.19761 -235.19761 2.8627971 5.5787819 5.8199123 -2.810303 -235.19761 0 1495800 -235.19766 -235.19766 -6.7891337 -5.942103 -5.9074552 -8.5178431 -235.19766 0 1495900 -235.19769 -235.19769 -2.2586163 -4.9361999 -5.1612679 3.3216188 -235.19769 0 1496000 -235.19771 -235.19771 2.4954734 3.930223 4.0622652 -0.506068 -235.19771 0 1496100 -235.19772 -235.19772 -2.1531113 -3.2163038 -3.312283 0.069252983 -235.19772 0 1496200 -235.1978 -235.1978 2.7247997 3.4548139 3.5278016 1.1917835 -235.1978 0 1496300 -235.1978 -235.1978 -2.5208235 -1.7709955 -1.7236613 -4.0678137 -235.1978 0 1496400 -235.19786 -235.19786 -4.2898512 -5.3311096 -5.4742996 -2.0641444 -235.19786 0 1496500 -235.19787 -235.19787 -0.035924103 0.058091532 0.042973629 -0.20883747 -235.19787 0 1496600 -235.19787 -235.19787 -0.11857949 0.20577103 -0.31583978 -0.24566971 -235.19787 0 1496700 -235.19787 -235.19787 -0.022949192 -0.037875708 -0.014925065 -0.016046805 -235.19787 0 1496800 -235.19787 -235.19787 -0.025387337 0.0051901017 -0.062633986 -0.018718126 -235.19787 0 1496900 -235.19787 -235.19787 0.002108514 0.0014944866 0.010802206 -0.005971151 -235.19787 0 1497000 -235.19787 -235.19787 -0.001590488 -0.0015204447 -0.0020535925 -0.0011974268 -235.19787 0 1497100 -235.19787 -235.19787 -2.1370686e-05 0.00021676547 0.00029856792 -0.00057944545 -235.19787 0 1497200 -235.19787 -235.19787 2.6540749e-06 -4.6345972e-05 -3.4362019e-05 8.8670216e-05 -235.19787 0 1497300 -235.19787 -235.19787 8.0176753e-09 -5.8775554e-08 6.3470341e-10 8.2193876e-08 -235.19787 0 1497302 -235.19787 -235.19787 1.128793e-08 2.6523145e-08 1.1415396e-08 -4.0747499e-09 -235.19787 0 Loop time of 2.08929 on 1 procs for 1904 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195890811 -235.19787063 -235.19787063 Force two-norm initial, final = 1.06062 1.15965e-10 Force max component initial, final = 0.796616 5.69964e-11 Final line search alpha, max atom move = 1 5.69964e-11 Iterations, force evaluations = 1904 3808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0849 | 1.0849 | 1.0849 | 0.0 | 51.93 Neigh | 0.71924 | 0.71924 | 0.71924 | 0.0 | 34.43 Comm | 0.12741 | 0.12741 | 0.12741 | 0.0 | 6.10 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.02 Modify | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 0.09 Other | | 0.1555 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 1798 Dangerous builds = 1716 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497302 -235.19319 -235.19319 -275.12905 -203.91726 -242.68374 -378.78614 -235.19319 0 1497400 -235.19459 -235.19459 8.5403041 18.889979 20.591144 -13.860211 -235.19459 0 1497500 -235.19501 -235.19501 -12.081793 -10.674789 -10.560975 -15.009616 -235.19501 0 1497600 -235.19514 -235.19514 -2.5173333 -7.5756026 -8.3400495 8.3636522 -235.19514 0 1497700 -235.19521 -235.19521 3.4459778 5.6073048 5.974174 -1.2435454 -235.19521 0 1497800 -235.19524 -235.19524 -6.5869882 -5.8243457 -5.7670327 -8.1695863 -235.19524 0 1497900 -235.19527 -235.19527 -2.2415096 -4.7567539 -5.1496981 3.1819231 -235.19527 0 1498000 -235.19529 -235.19529 2.4645797 3.8311552 4.0634885 -0.50090447 -235.19529 0 1498100 -235.19544 -235.19544 0.36188073 3.4545577 3.9380095 -6.306925 -235.19544 0 1498200 -235.19547 -235.19547 -1.3681164 -1.8645826 -1.2817516 -0.95801504 -235.19547 0 1498300 -235.19547 -235.19547 0.46243075 0.44169731 0.85400499 0.091589946 -235.19547 0 1498400 -235.19547 -235.19547 0.014943902 -0.096738943 0.015014812 0.12655584 -235.19547 0 1498500 -235.19547 -235.19547 0.010779983 0.010962683 0.010563068 0.010814198 -235.19547 0 1498600 -235.19547 -235.19547 -0.00040260781 -0.00045309245 -0.0003939174 -0.00036081358 -235.19547 0 1498700 -235.19547 -235.19547 -0.00011658045 -0.00012212066 -0.00013384965 -9.3771029e-05 -235.19547 0 1498735 -235.19547 -235.19547 -4.8172682e-08 1.1867114e-07 -2.3378481e-07 -2.9404376e-08 -235.19547 0 Loop time of 1.49495 on 1 procs for 1433 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193192845 -235.195470268 -235.195470268 Force two-norm initial, final = 1.0654 2.93054e-08 Force max component initial, final = 0.813987 8.75309e-09 Final line search alpha, max atom move = 0.5 4.37654e-09 Iterations, force evaluations = 1433 2866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55205 | 0.55205 | 0.55205 | 0.0 | 36.93 Neigh | 0.74018 | 0.74018 | 0.74018 | 0.0 | 49.51 Comm | 0.070564 | 0.070564 | 0.070564 | 0.0 | 4.72 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 0.10 Other | | 0.1305 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1530 Dangerous builds = 1473 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498735 -235.19206 -235.19206 -251.78821 -169.16693 -225.17929 -361.01841 -235.19206 0 1498800 -235.19396 -235.19396 -5.5867526 -11.339574 -12.913538 7.4928534 -235.19396 0 1498900 -235.19406 -235.19406 4.9208556 7.6029753 8.3761285 -1.2165371 -235.19406 0 1499000 -235.19413 -235.19413 -8.822527 -7.8593592 -7.7451789 -10.863043 -235.19413 0 1499100 -235.19418 -235.19418 -3.1734156 -6.3411193 -7.1713407 3.9922131 -235.19418 0 1499200 -235.19421 -235.19421 2.9029546 4.4623941 4.9071083 -0.66063857 -235.19421 0 1499300 -235.19423 -235.19423 -5.531756 -4.9066769 -4.8302806 -6.8583106 -235.19423 0 1499400 -235.19425 -235.19425 -1.9757079 -4.0216633 -4.5579204 2.65246 -235.19425 0 1499500 -235.19427 -235.19427 2.4461779 3.5637162 3.8860755 -0.11125797 -235.19427 0 1499600 -235.19428 -235.19428 -3.9687721 -3.4231001 -3.3449333 -5.138283 -235.19428 0 1499700 -235.19429 -235.19429 -1.6705092 -3.3096706 -3.7410058 2.0391489 -235.19429 0 1499800 -235.1943 -235.1943 2.5546067 3.3309129 3.5670757 0.76583142 -235.1943 0 1499900 -235.19431 -235.19431 -2.9856683 -2.4439545 -2.3528664 -4.1601842 -235.19431 0 1500000 -235.19432 -235.19432 -1.4070793 -2.7578476 -3.1139934 1.6506031 -235.19432 0 1500100 -235.19433 -235.19433 2.9812482 3.4908279 3.6657592 1.7871575 -235.19433 0 1500200 -235.19442 -235.19442 -0.82412968 -1.0453682 -2.5161208 1.0891 -235.19442 0 1500300 -235.19444 -235.19444 2.5121822 3.1751188 3.2765725 1.0848554 -235.19444 0 1500400 -235.19445 -235.19445 0.047264774 0.098901801 0.024538673 0.018353847 -235.19445 0 1500500 -235.19445 -235.19445 0.013209398 0.016710733 0.0079866614 0.0149308 -235.19445 0 1500600 -235.19445 -235.19445 0.019939138 -0.0047462308 0.018372395 0.046191249 -235.19445 0 1500700 -235.19445 -235.19445 0.010797398 0.022312174 0.012793149 -0.0027131278 -235.19445 0 1500720 -235.19445 -235.19445 0.0040144974 0.0022725797 0.0029683969 0.0068025156 -235.19445 0 Loop time of 1.98401 on 1 procs for 1985 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192059787 -235.194446586 -235.194446586 Force two-norm initial, final = 0.987631 2.149e-05 Force max component initial, final = 0.775521 1.4613e-05 Final line search alpha, max atom move = 1 1.4613e-05 Iterations, force evaluations = 1985 3970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78122 | 0.78122 | 0.78122 | 0.0 | 39.38 Neigh | 0.91413 | 0.91413 | 0.91413 | 0.0 | 46.08 Comm | 0.11948 | 0.11948 | 0.11948 | 0.0 | 6.02 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.02 Modify | 0.012593 | 0.012593 | 0.012593 | 0.0 | 0.63 Other | | 0.1562 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 2510 Dangerous builds = 2234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500720 -235.1961 -235.1961 -277.97818 -162.88157 -223.61107 -447.4419 -235.1961 0 1500800 -235.20441 -235.20441 -8.8642833 -7.7596122 -7.6095672 -11.22367 -235.20441 0 1500900 -235.20447 -235.20447 -3.6590287 -7.2544852 -8.2386106 4.5160098 -235.20447 0 1501000 -235.20452 -235.20452 3.5518436 5.6647337 6.2778458 -1.2870487 -235.20452 0 1501100 -235.20462 -235.20462 -11.156013 -10.692823 -10.743591 -12.031626 -235.20462 0 1501200 -235.20495 -235.20495 -2.2060392 -0.6891205 -0.33571689 -5.5932801 -235.20495 0 1501300 -235.20496 -235.20496 2.8312232 1.671581 1.4150613 5.4070273 -235.20496 0 1501400 -235.20497 -235.20497 -3.8231021 -4.6029118 -4.8612741 -2.0051204 -235.20497 0 1501500 -235.20517 -235.20517 0.42251361 0.16079234 0.54136725 0.56538123 -235.20517 0 1501600 -235.20521 -235.20521 0.048559936 -0.02209576 -0.04493203 0.2127076 -235.20521 0 1501700 -235.20521 -235.20521 -0.31855051 -1.4586742 -0.0035926274 0.50661526 -235.20521 0 1501800 -235.20549 -235.20549 0.92334456 18.947133 23.834202 -40.011302 -235.20549 0 1501900 -235.20745 -235.20745 -19.972449 -18.024108 -17.713662 -24.179576 -235.20745 0 1502000 -235.20772 -235.20772 -9.7042194 -18.115346 -20.856271 9.8589585 -235.20772 0 1502100 -235.208 -235.208 9.5527612 14.082289 15.619325 -1.0433301 -235.208 0 1502200 -235.2083 -235.2083 -21.05436 -19.078195 -18.729049 -25.355837 -235.2083 0 1502300 -235.2086 -235.2086 -10.404542 -19.407308 -22.35477 10.548454 -235.2086 0 1502400 -235.20891 -235.20891 10.105585 14.785047 16.381754 -0.85004547 -235.20891 0 1502500 -235.20924 -235.20924 -21.698837 -19.733696 -19.384997 -25.977817 -235.20924 0 1502600 -235.20956 -235.20956 -10.78535 -20.01642 -23.133938 10.794306 -235.20956 0 1502700 -235.20988 -235.20988 10.309118 14.825893 16.473723 -0.37226191 -235.20988 0 1502800 -235.2102 -235.2102 -21.443566 -19.585887 -19.210593 -25.534218 -235.2102 0 1502900 -235.21051 -235.21051 -10.778121 -19.791211 -23.106335 10.563184 -235.21051 0 1503000 -235.21081 -235.21081 10.038683 14.203364 15.865701 0.046985135 -235.21081 0 1503100 -235.21111 -235.21111 -20.100832 -18.414396 -18.00992 -23.878181 -235.21111 0 1503200 -235.21138 -235.21138 -9.9486471 -18.172459 -21.493964 9.8204816 -235.21138 0 1503300 -235.21163 -235.21163 9.1992218 12.881027 14.48478 0.23185813 -235.21163 0 1503400 -235.21186 -235.21186 -17.885929 -16.437224 -16.041797 -21.178765 -235.21186 0 1503500 -235.21207 -235.21207 -8.887255 -16.108955 -19.218627 8.665818 -235.21207 0 1503600 -235.21227 -235.21227 8.0356132 11.141397 12.569386 0.3960562 -235.21227 0 1503700 -235.21244 -235.21244 -15.257315 -14.031035 -13.673857 -18.067052 -235.21244 0 1503800 -235.2126 -235.2126 -7.4896675 -13.587735 -16.289943 7.4086755 -235.2126 0 1503900 -235.21273 -235.21273 6.7863205 9.4035887 10.638362 0.31701125 -235.21273 0 1504000 -235.21286 -235.21286 -12.67324 -11.645863 -11.329646 -15.044211 -235.21286 0 1504100 -235.21296 -235.21296 -6.1996384 -11.231009 -13.530366 6.1624595 -235.21296 0 1504200 -235.21305 -235.21305 5.6550457 7.7932851 8.8308404 0.34101157 -235.21305 0 1504300 -235.21314 -235.21314 -10.439545 -9.5966721 -9.3263968 -12.395565 -235.21314 0 1504400 -235.21321 -235.21321 -5.1103229 -9.2468844 -11.181442 5.0973574 -235.21321 0 1504500 -235.21327 -235.21327 4.6901825 6.441689 7.3090043 0.31985428 -235.21327 0 1504600 -235.21333 -235.21333 -8.6081364 -7.9140052 -7.6838386 -10.226565 -235.21333 0 1504700 -235.21338 -235.21338 -4.2435932 -7.6653629 -9.2959547 4.2305379 -235.21338 0 1504800 -235.21342 -235.21342 3.9133227 5.3588637 6.0873201 0.29378428 -235.21342 0 1504900 -235.21346 -235.21346 -7.1712292 -6.5938522 -6.3964582 -8.5233771 -235.21346 0 1505000 -235.2135 -235.2135 -3.5557957 -6.4176398 -7.7987223 3.5489748 -235.2135 0 1505100 -235.21353 -235.21353 3.3008861 4.5137398 5.1306385 0.25827989 -235.21353 0 1505200 -235.21356 -235.21356 -6.057367 -5.5683107 -5.3989705 -7.2048197 -235.21356 0 1505300 -235.21358 -235.21358 -2.9015062 -5.2937133 -6.4572713 3.046466 -235.21358 0 1505400 -235.2136 -235.2136 2.8620777 3.9416257 4.492803 0.15180429 -235.2136 0 1505500 -235.21362 -235.21362 -5.0444528 -4.5824103 -4.4132109 -6.1377372 -235.21362 0 1505600 -235.21364 -235.21364 -2.2171773 -4.1776267 -5.1355953 2.6616901 -235.21364 0 1505700 -235.21366 -235.21366 2.5664827 3.5606436 4.0688651 0.069939311 -235.21366 0 1505720 -235.21366 -235.21366 -2.0176386 -3.8430202 -4.7351279 2.5252322 -235.21366 0 Loop time of 7.16596 on 1 procs for 5000 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.196101992 -235.213660811 -235.213660895 Force two-norm initial, final = 1.13834 0.0161282 Force max component initial, final = 0.960819 0.0101694 Final line search alpha, max atom move = 0.325542 0.00331057 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4908 | 2.4908 | 2.4908 | 0.0 | 34.76 Neigh | 3.5185 | 3.5185 | 3.5185 | 0.0 | 49.10 Comm | 0.54905 | 0.54905 | 0.54905 | 0.0 | 7.66 Output | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.01 Modify | 0.0050869 | 0.0050869 | 0.0050869 | 0.0 | 0.07 Other | | 0.6016 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5885 ave 5885 max 5885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5885 Ave neighs/atom = 50.7328 Neighbor list builds = 7944 Dangerous builds = 7120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505720 -235.23915 -235.23915 -244.4225 -140.67478 -192.45157 -400.14115 -235.23915 0 1505800 -235.24404 -235.24404 -12.990016 -22.679155 -28.750961 12.460068 -235.24404 0 1505900 -235.24442 -235.24442 10.483499 14.434059 17.095773 -0.079336023 -235.24442 0 1506000 -235.24471 -235.24471 -19.541046 -17.756781 -17.011175 -23.855183 -235.24471 0 1506100 -235.24496 -235.24496 -9.716205 -16.897159 -21.698482 9.4470254 -235.24496 0 1506200 -235.24521 -235.24521 9.2647503 12.812242 15.189679 -0.20767018 -235.24521 0 1506300 -235.24546 -235.24546 -18.819795 -17.089238 -16.376135 -22.994013 -235.24546 0 1506400 -235.2457 -235.2457 -9.5502953 -16.604631 -21.234311 9.188056 -235.2457 0 1506500 -235.24595 -235.24595 9.0727457 12.637165 14.975981 -0.39490932 -235.24595 0 1506600 -235.24619 -235.24619 -18.861701 -17.112832 -16.418916 -23.053355 -235.24619 0 1506700 -235.24644 -235.24644 -9.5786246 -16.682617 -21.217265 9.1640088 -235.24644 0 1506800 -235.24668 -235.24668 9.0261603 12.671776 15.001261 -0.59455608 -235.24668 0 1506900 -235.24693 -235.24693 -19.12521 -17.335106 -16.658326 -23.382199 -235.24693 0 1507000 -235.24718 -235.24718 -9.6822434 -16.915696 -21.362401 9.231367 -235.24718 0 1507100 -235.24744 -235.24744 9.0365141 12.790375 15.11463 -0.79546232 -235.24744 0 1507200 -235.24769 -235.24769 -19.449167 -17.618459 -16.950327 -23.778713 -235.24769 0 1507300 -235.24795 -235.24795 -9.8253419 -17.171762 -21.600033 9.2957701 -235.24795 0 1507400 -235.24821 -235.24821 9.0274766 12.815668 15.140355 -0.87359317 -235.24821 0 1507500 -235.24847 -235.24847 -19.559 -17.733359 -17.062194 -23.881447 -235.24847 0 1507600 -235.24872 -235.24872 -9.9520509 -17.30901 -21.732217 9.1850739 -235.24872 0 1507700 -235.24898 -235.24898 8.9001666 12.648097 14.958099 -0.90569677 -235.24898 0 1507800 -235.24924 -235.24924 -19.312237 -17.490851 -16.830786 -23.615074 -235.24924 0 1507900 -235.24948 -235.24948 -9.6668552 -16.828999 -21.12561 8.9540436 -235.24948 0 1508000 -235.24972 -235.24972 8.5796412 12.236301 14.471172 -0.96854933 -235.24972 0 1508100 -235.24996 -235.24996 -18.453199 -16.697 -16.076448 -22.58615 -235.24996 0 1508200 -235.25018 -235.25018 -9.0708173 -15.875901 -19.819451 8.4829 -235.25018 0 1508300 -235.25039 -235.25039 7.9508752 11.418716 13.472242 -1.0383326 -235.25039 0 1508400 -235.2506 -235.2506 -17.06024 -15.422908 -14.858829 -20.898984 -235.2506 0 1508500 -235.25078 -235.25078 -8.2097662 -14.455053 -17.968404 7.7941585 -235.25078 0 1508600 -235.25096 -235.25096 7.1692711 10.347747 12.18394 -1.0238738 -235.25096 0 1508700 -235.25112 -235.25112 -15.297135 -13.819859 -13.317675 -18.753872 -235.25112 0 1508800 -235.25127 -235.25127 -7.2477977 -12.815949 -15.883076 6.9556322 -235.25127 0 1508900 -235.25141 -235.25141 6.2930103 9.1217619 10.724518 -0.96724907 -235.25141 0 1509000 -235.25154 -235.25154 -13.380678 -12.083875 -11.648321 -16.409839 -235.25154 0 1509100 -235.25165 -235.25165 -6.2781168 -11.135061 -13.764209 6.0649195 -235.25165 0 1509200 -235.25176 -235.25176 5.4257603 7.8835591 9.2563079 -0.86258618 -235.25176 0 1509300 -235.25185 -235.25185 -11.501991 -10.383644 -10.010142 -14.112187 -235.25185 0 1509400 -235.25194 -235.25194 -5.3596289 -9.5274368 -11.762375 5.2109255 -235.25194 0 1509500 -235.25201 -235.25201 4.6269014 6.7322585 7.8996851 -0.75123931 -235.25201 0 1509600 -235.25208 -235.25208 -9.7975203 -8.8436602 -8.5246863 -12.024215 -235.25208 0 1509700 -235.25214 -235.25214 -4.5491293 -8.0988575 -9.991858 4.4433276 -235.25214 0 1509800 -235.2522 -235.2522 3.9292135 5.7247478 6.7147787 -0.65188588 -235.2522 0 1509900 -235.25225 -235.25225 -8.3347593 -7.5248157 -7.2543879 -10.225074 -235.25225 0 1510000 -235.25229 -235.25229 -3.8759533 -6.903265 -8.5103595 3.7857647 -235.25229 0 1510100 -235.25233 -235.25233 3.3465534 4.8781676 5.7185309 -0.55703825 -235.25233 0 1510200 -235.25237 -235.25237 -7.1256313 -6.4349754 -6.2046897 -8.7372288 -235.25237 0 1510300 -235.2524 -235.2524 -3.3272455 -5.9264099 -7.3021323 3.2468058 -235.2524 0 1510400 -235.25243 -235.25243 2.8752031 4.1919563 4.9125135 -0.47886036 -235.25243 0 1510500 -235.25246 -235.25246 -6.1073307 -5.503647 -5.3002974 -7.5180478 -235.25246 0 1510600 -235.25248 -235.25248 -2.6635152 -4.8487647 -6.0016226 2.8598416 -235.25248 0 1510700 -235.2525 -235.2525 2.5155701 3.732649 4.3951761 -0.58111487 -235.2525 0 1510720 -235.25251 -235.25251 -2.4050285 -4.4333676 -5.5017644 2.7200466 -235.25251 0 Loop time of 6.7331 on 1 procs for 5000 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.239148405 -235.252506263 -235.252506376 Force two-norm initial, final = 1.00751 0.0185326 Force max component initial, final = 0.858993 0.0117903 Final line search alpha, max atom move = 0.270051 0.00318399 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4526 | 2.4526 | 2.4526 | 0.0 | 36.43 Neigh | 3.2016 | 3.2016 | 3.2016 | 0.0 | 47.55 Comm | 0.47961 | 0.47961 | 0.47961 | 0.0 | 7.12 Output | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.01 Modify | 0.0050967 | 0.0050967 | 0.0050967 | 0.0 | 0.08 Other | | 0.5933 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 8317 Dangerous builds = 7484 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510720 -235.30869 -235.30869 -196.65127 -54.373823 -129.95406 -405.62592 -235.30869 0 1510800 -235.31216 -235.31216 -57.316409 -66.716694 -76.065266 -29.167266 -235.31216 0 1510900 -235.31327 -235.31327 -14.863516 -7.6579786 -2.036921 -34.895648 -235.31327 0 1511000 -235.31367 -235.31367 12.992749 8.0405826 4.2765069 26.661157 -235.31367 0 1511100 -235.31388 -235.31388 -16.502711 -19.219498 -22.087778 -8.2008549 -235.31388 0 1511200 -235.31402 -235.31402 -6.1335549 -3.1282008 -0.6598096 -14.612654 -235.31402 0 1511300 -235.31412 -235.31412 7.3394079 4.4126907 2.1041083 15.501425 -235.31412 0 1511400 -235.3142 -235.3142 -11.266932 -13.084199 -15.024208 -5.6923883 -235.3142 0 1511500 -235.3143 -235.3143 -4.3362219 -2.1936247 -0.42975107 -10.38529 -235.3143 0 1511600 -235.31435 -235.31435 5.5368535 3.2923688 1.5049608 11.813231 -235.31435 0 1511700 -235.3144 -235.3144 -8.9785849 -10.424689 -11.973536 -4.5375303 -235.3144 0 1511800 -235.31445 -235.31445 -3.6521906 -1.7225478 -0.12610844 -9.1079156 -235.31445 0 1511900 -235.31449 -235.31449 4.7435521 2.8024369 1.2484227 10.179797 -235.31449 0 1512000 -235.31453 -235.31453 -7.8766283 -9.1430927 -10.501363 -3.9854294 -235.31453 0 1512100 -235.31457 -235.31457 -3.2542702 -1.6480564 -0.32642898 -7.7883251 -235.31457 0 1512200 -235.31517 -235.31517 -3.1063172 -2.621567 -2.2886586 -4.4087261 -235.31517 0 1512300 -235.31518 -235.31518 -1.6766674 -2.9015972 -4.0410313 1.9126261 -235.31518 0 1512400 -235.31519 -235.31519 2.3130748 2.9234191 3.5310912 0.48471411 -235.31519 0 1512500 -235.3152 -235.3152 -3.0789855 -2.6591342 -2.3827176 -4.1951047 -235.3152 0 1512600 -235.31521 -235.31521 -1.4643941 -2.5310964 -3.5213788 1.6592928 -235.31521 0 1512700 -235.31522 -235.31522 2.5878014 3.0784021 3.5891349 1.0958672 -235.31522 0 1512800 -235.31522 -235.31522 -2.7966583 -2.3240054 -1.9915835 -4.0743861 -235.31522 0 1512900 -235.31523 -235.31523 -1.4213739 -2.3502891 -3.2165534 1.3027208 -235.31523 0 1513000 -235.31524 -235.31524 2.90876 3.3024509 3.7376676 1.6861615 -235.31524 0 1513100 -235.31525 -235.31525 -15.89927 -14.281013 -13.340492 -20.076304 -235.31525 0 1513200 -235.31542 -235.31542 -0.2214009 -0.91855081 -0.65184184 0.90618993 -235.31542 0 1513300 -235.31542 -235.31542 -0.11134288 -0.28780175 0.039845 -0.086071887 -235.31542 0 1513400 -235.31542 -235.31542 3.4425084 4.3611922 3.700658 2.2656749 -235.31542 0 1513500 -235.31542 -235.31542 0.015148721 0.031374168 0.016456883 -0.0023848867 -235.31542 0 1513600 -235.31542 -235.31542 0.045641084 0.058360396 0.0093774514 0.069185405 -235.31542 0 1513700 -235.31542 -235.31542 0.009612335 0.026372459 -0.018442006 0.020906552 -235.31542 0 1513800 -235.31542 -235.31542 0.011640044 0.023491649 0.015736823 -0.0043083391 -235.31542 0 1513900 -235.31542 -235.31542 -9.2506485e-05 -0.00089634392 0.00053755107 8.1273395e-05 -235.31542 0 1514000 -235.31542 -235.31542 0.00071131237 0.0006629237 0.00065323713 0.00081777628 -235.31542 0 1514098 -235.31542 -235.31542 7.5062949e-05 8.8140638e-05 4.8417584e-05 8.8630624e-05 -235.31542 0 Loop time of 4.30798 on 1 procs for 3378 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.308693767 -235.315422657 -235.315422657 Force two-norm initial, final = 0.934111 2.96246e-07 Force max component initial, final = 0.869779 1.90108e-07 Final line search alpha, max atom move = 1 1.90108e-07 Iterations, force evaluations = 3378 6756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7778 | 1.7778 | 1.7778 | 0.0 | 41.27 Neigh | 1.7314 | 1.7314 | 1.7314 | 0.0 | 40.19 Comm | 0.37741 | 0.37741 | 0.37741 | 0.0 | 8.76 Output | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.01 Modify | 0.0033672 | 0.0033672 | 0.0033672 | 0.0 | 0.08 Other | | 0.4174 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 4042 Dangerous builds = 3621 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514098 -235.36953 -235.36953 -129.98002 -39.119971 -60.298547 -290.52154 -235.36953 0 1514100 -235.36985 -235.36985 -94.412967 -94.245367 -105.82227 -83.171263 -235.36985 0 1514200 -235.37132 -235.37132 -14.659387 -7.9553202 -1.8677921 -34.155048 -235.37132 0 1514300 -235.37165 -235.37165 10.431771 6.6909962 3.2835332 21.320783 -235.37165 0 1514400 -235.37176 -235.37176 -11.214167 -12.908755 -15.045158 -5.6885874 -235.37176 0 1514500 -235.37182 -235.37182 -3.7396602 -2.0306252 -0.33900192 -8.8493534 -235.37182 0 1514600 -235.37185 -235.37185 4.246965 2.6608511 1.1558479 8.9241958 -235.37185 0 1514700 -235.37188 -235.37188 -5.9979444 -6.8811736 -8.0114956 -3.1011641 -235.37188 0 1514800 -235.3719 -235.3719 -0.89379764 -0.54055957 -0.18574731 -1.955086 -235.3719 0 1514900 -235.37203 -235.37203 5.4624901 7.9586215 10.852006 -2.4231573 -235.37203 0 1515000 -235.37206 -235.37206 0.362649 0.50979882 0.084543191 0.493605 -235.37206 0 1515100 -235.37206 -235.37206 -0.18363695 -0.31445691 -0.057232157 -0.17922179 -235.37206 0 1515200 -235.37206 -235.37206 0.35411199 0.37854312 0.31324314 0.3705497 -235.37206 0 1515300 -235.37206 -235.37206 -0.0010513184 0.0016413469 0.0033641687 -0.0081594708 -235.37206 0 1515400 -235.37206 -235.37206 -6.4138968e-05 -9.3211809e-05 -6.5154105e-05 -3.405099e-05 -235.37206 0 1515500 -235.37206 -235.37206 -4.2521687e-05 -1.6209968e-05 -2.5618061e-05 -8.5737033e-05 -235.37206 0 1515538 -235.37206 -235.37206 3.6750423e-08 -4.706662e-07 4.8059448e-07 1.0032299e-07 -235.37206 0 Loop time of 1.33748 on 1 procs for 1440 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.369526182 -235.37206362 -235.37206362 Force two-norm initial, final = 0.651141 2.60373e-09 Force max component initial, final = 0.622742 1.02987e-09 Final line search alpha, max atom move = 0.5 5.14936e-10 Iterations, force evaluations = 1440 2880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56413 | 0.56413 | 0.56413 | 0.0 | 42.18 Neigh | 0.53741 | 0.53741 | 0.53741 | 0.0 | 40.18 Comm | 0.10911 | 0.10911 | 0.10911 | 0.0 | 8.16 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.02 Modify | 0.0014238 | 0.0014238 | 0.0014238 | 0.0 | 0.11 Other | | 0.1251 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1350 Dangerous builds = 1196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515538 -235.41323 -235.41323 -121.70655 -80.878208 -41.011932 -243.22951 -235.41323 0 1515600 -235.41428 -235.41428 -36.274094 -42.264781 -48.049713 -18.507787 -235.41428 0 1515700 -235.41469 -235.41469 -8.7622254 -4.6989609 -1.4621171 -20.125598 -235.41469 0 1515800 -235.41482 -235.41482 7.0184533 4.3783682 2.2830206 14.393971 -235.41482 0 1515900 -235.41488 -235.41488 -7.7925327 -9.4744598 -11.149277 -2.7538613 -235.41488 0 1516000 -235.41491 -235.41491 -3.0660527 -1.6356371 -0.43317422 -7.1293467 -235.41491 0 1516100 -235.41493 -235.41493 3.6613314 2.505041 1.5777824 6.9011708 -235.41493 0 1516200 -235.41495 -235.41495 -4.6599665 -5.3435782 -6.0678252 -2.568496 -235.41495 0 1516300 -235.41505 -235.41505 -2.9221849 -5.3436061 -5.3115384 1.8885898 -235.41505 0 1516400 -235.41507 -235.41507 0.03356035 -0.19235916 -3.2767399 3.5697801 -235.41507 0 1516500 -235.41508 -235.41508 -0.097031465 1.0568427 -0.79858659 -0.54935054 -235.41508 0 1516600 -235.41508 -235.41508 0.047655616 0.048784714 0.048296185 0.045885949 -235.41508 0 1516700 -235.41508 -235.41508 -0.086188628 -0.088666346 -0.10975285 -0.060146688 -235.41508 0 1516800 -235.41508 -235.41508 -0.027802209 -0.044901739 -0.017253015 -0.021251872 -235.41508 0 1516900 -235.41508 -235.41508 -0.019926286 -0.01922725 -0.032045508 -0.0085060993 -235.41508 0 1517000 -235.41508 -235.41508 -0.10999522 -0.1877986 -0.081267307 -0.060919764 -235.41508 0 1517100 -235.41508 -235.41508 -0.010169696 -0.033973505 0.012450353 -0.0089859368 -235.41508 0 1517200 -235.41508 -235.41508 -0.0012872802 0.00045424725 -0.0019546424 -0.0023614453 -235.41508 0 1517300 -235.41508 -235.41508 -0.00021755838 -0.00026690307 0.00035776362 -0.00074353568 -235.41508 0 1517400 -235.41508 -235.41508 -4.1422456e-05 -4.8231266e-05 -2.3346448e-05 -5.2689655e-05 -235.41508 0 1517500 -235.41508 -235.41508 -4.2873813e-06 -3.2066034e-06 -3.3350349e-06 -6.3205056e-06 -235.41508 0 1517600 -235.41508 -235.41508 -1.8812048e-07 -1.8114265e-07 -1.9298307e-07 -1.9023571e-07 -235.41508 0 1517645 -235.41508 -235.41508 1.8604157e-08 6.9769615e-09 -2.9817612e-10 4.9133686e-08 -235.41508 0 Loop time of 1.29712 on 1 procs for 2107 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.413229562 -235.415079694 -235.415079694 Force two-norm initial, final = 0.563868 1.17137e-10 Force max component initial, final = 0.521258 1.05326e-10 Final line search alpha, max atom move = 1 1.05326e-10 Iterations, force evaluations = 2107 4214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77555 | 0.77555 | 0.77555 | 0.0 | 59.79 Neigh | 0.29662 | 0.29662 | 0.29662 | 0.0 | 22.87 Comm | 0.078351 | 0.078351 | 0.078351 | 0.0 | 6.04 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.03 Modify | 0.0020278 | 0.0020278 | 0.0020278 | 0.0 | 0.16 Other | | 0.1442 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1294 Dangerous builds = 1144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517645 -235.44329 -235.44329 -85.25472 -68.508852 -2.172214 -185.08309 -235.44329 0 1517700 -235.44407 -235.44407 12.927551 20.090277 24.26895 -5.5765745 -235.44407 0 1517800 -235.44451 -235.44451 -17.552 -15.930294 -15.203872 -21.521833 -235.44451 0 1517900 -235.44464 -235.44464 -4.6785914 -8.474538 -10.953748 5.3925116 -235.44464 0 1518000 -235.4447 -235.4447 7.5536979 10.511561 12.527866 -0.37833334 -235.4447 0 1518100 -235.44473 -235.44473 -5.2736586 -4.7541692 -4.482503 -6.5843036 -235.44473 0 1518200 -235.44474 -235.44474 -1.8228745 -3.3459332 -4.3762827 2.2535922 -235.44474 0 1518300 -235.44476 -235.44476 2.2351304 3.0068861 3.5499675 0.14853748 -235.44476 0 1518400 -235.44483 -235.44483 -9.3690953 -13.002817 -3.7419418 -11.362527 -235.44483 0 1518500 -235.44485 -235.44485 -1.5361632 -1.5579981 -1.8468844 -1.2036072 -235.44485 0 1518600 -235.44485 -235.44485 -1.8205208 -1.4953132 -2.2217346 -1.7445145 -235.44485 0 1518700 -235.44485 -235.44485 0.062684356 0.10002216 0.0491435 0.038887407 -235.44485 0 1518800 -235.44485 -235.44485 0.0012877499 0.0010894987 0.0014688342 0.0013049168 -235.44485 0 1518900 -235.44485 -235.44485 4.1732667e-07 3.8748964e-07 -1.3831337e-07 1.0028037e-06 -235.44485 0 1519000 -235.44485 -235.44485 4.4003247e-09 -6.1679786e-08 4.7985636e-08 2.6895124e-08 -235.44485 0 1519078 -235.44485 -235.44485 -6.5263274e-10 -2.6252004e-10 6.9364638e-11 -1.7647428e-09 -235.44485 0 Loop time of 0.947912 on 1 procs for 1433 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.443291504 -235.444852386 -235.444852386 Force two-norm initial, final = 0.430543 1.10753e-11 Force max component initial, final = 0.396564 3.78242e-12 Final line search alpha, max atom move = 1 3.78242e-12 Iterations, force evaluations = 1433 2865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40178 | 0.40178 | 0.40178 | 0.0 | 42.39 Neigh | 0.37293 | 0.37293 | 0.37293 | 0.0 | 39.34 Comm | 0.063949 | 0.063949 | 0.063949 | 0.0 | 6.75 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.03 Modify | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 0.15 Other | | 0.1076 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1260 Dangerous builds = 1123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519078 -235.462 -235.462 -65.179063 -55.127089 12.390545 -152.80065 -235.462 0 1519100 -235.46345 -235.46345 -52.328471 -41.255986 -40.123788 -75.605641 -235.46345 0 1519200 -235.46354 -235.46354 -8.7090991 -10.374988 -11.184193 -4.5681167 -235.46354 0 1519300 -235.46357 -235.46357 -3.5753882 -1.7471851 -0.9305526 -8.0484268 -235.46357 0 1519400 -235.4636 -235.4636 3.7063171 2.5362285 2.000187 6.5825358 -235.4636 0 1519500 -235.4637 -235.4637 -3.7966177 -4.3362322 -4.6242721 -2.4293488 -235.4637 0 1519600 -235.46372 -235.46372 0.94265356 1.5436291 0.41995999 0.86437156 -235.46372 0 1519700 -235.46372 -235.46372 -0.092105021 -0.13900015 -0.068172799 -0.069142115 -235.46372 0 1519800 -235.46372 -235.46372 0.0057454478 0.020551249 -0.027216721 0.023901815 -235.46372 0 1519900 -235.46372 -235.46372 0.0075119426 -0.0072673109 0.018855472 0.010947667 -235.46372 0 1520000 -235.46372 -235.46372 0.007939559 0.011301561 0.0065088357 0.0060082805 -235.46372 0 1520100 -235.46372 -235.46372 0.0026568433 0.0042085028 0.0019726129 0.0017894142 -235.46372 0 1520128 -235.46372 -235.46372 0.0029545796 -0.00058306178 0.0050332725 0.0044135282 -235.46372 0 Loop time of 0.566383 on 1 procs for 1050 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462004353 -235.463724563 -235.463724563 Force two-norm initial, final = 0.357307 1.68426e-05 Force max component initial, final = 0.327347 1.07772e-05 Final line search alpha, max atom move = 1 1.07772e-05 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30241 | 0.30241 | 0.30241 | 0.0 | 53.39 Neigh | 0.16757 | 0.16757 | 0.16757 | 0.0 | 29.59 Comm | 0.03217 | 0.03217 | 0.03217 | 0.0 | 5.68 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.03 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.19 Other | | 0.06298 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 706 Dangerous builds = 622 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520128 -235.47317 -235.47317 -52.149501 -43.283153 13.893408 -127.05876 -235.47317 0 1520200 -235.47499 -235.47499 -2.2735708 -3.643904 -4.0852923 0.90848392 -235.47499 0 1520300 -235.475 -235.475 2.3051684 3.0026453 3.2281488 0.6847113 -235.475 0 1520400 -235.47501 -235.47501 -2.5214243 -1.9743253 -1.7981901 -3.7917575 -235.47501 0 1520500 -235.47506 -235.47506 -0.45416372 -0.76719188 -0.87123838 0.27593909 -235.47506 0 1520600 -235.4751 -235.4751 2.080534 4.3299559 5.0347492 -3.1231031 -235.4751 0 1520700 -235.47511 -235.47511 -0.050134779 -0.025340592 -0.083088047 -0.041975698 -235.47511 0 1520800 -235.47511 -235.47511 -0.069777873 -0.10742602 -0.006143461 -0.095764139 -235.47511 0 1520900 -235.47511 -235.47511 -0.0020063635 -0.0015586343 -0.0029677389 -0.0014927174 -235.47511 0 1521000 -235.47511 -235.47511 -0.00030275289 -0.00078500113 -0.00034267175 0.00021941421 -235.47511 0 1521100 -235.47511 -235.47511 -1.9120973e-05 -7.8378239e-05 -0.00015346325 0.00017447857 -235.47511 0 1521200 -235.47511 -235.47511 -1.9574886e-05 3.7530735e-05 -6.3315605e-05 -3.2939787e-05 -235.47511 0 1521300 -235.47511 -235.47511 -9.903931e-08 4.7869856e-08 -1.416192e-07 -2.0336859e-07 -235.47511 0 1521390 -235.47511 -235.47511 -3.0012114e-09 -1.8963625e-08 1.7082445e-08 -7.1224539e-09 -235.47511 0 Loop time of 0.897522 on 1 procs for 1262 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473169402 -235.475106276 -235.475106276 Force two-norm initial, final = 0.297339 6.78343e-11 Force max component initial, final = 0.272164 4.06102e-11 Final line search alpha, max atom move = 1 4.06102e-11 Iterations, force evaluations = 1262 2521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5296 | 0.5296 | 0.5296 | 0.0 | 59.01 Neigh | 0.19796 | 0.19796 | 0.19796 | 0.0 | 22.06 Comm | 0.047299 | 0.047299 | 0.047299 | 0.0 | 5.27 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.01349 | 0.01349 | 0.01349 | 0.0 | 1.50 Other | | 0.109 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5791 ave 5791 max 5791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5791 Ave neighs/atom = 49.9224 Neighbor list builds = 696 Dangerous builds = 608 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521390 -235.47931 -235.47931 -31.064793 -33.787826 15.486537 -74.893091 -235.47931 0 1521400 -235.47992 -235.47992 -45.311774 -3.4156896 -62.940528 -69.579105 -235.47992 0 1521500 -235.48008 -235.48008 -4.5296217 -6.5218317 -6.4701424 -0.59689101 -235.48008 0 1521600 -235.48009 -235.48009 0.065639202 0.16687901 0.094944774 -0.064906179 -235.48009 0 1521700 -235.4801 -235.4801 0.18012044 0.19874788 0.21748448 0.12412894 -235.4801 0 1521800 -235.4801 -235.4801 0.037061468 0.096372998 -0.010409927 0.025221332 -235.4801 0 1521900 -235.4801 -235.4801 0.00023374525 0.00012614414 0.00039159542 0.0001834962 -235.4801 0 1522000 -235.4801 -235.4801 0.00050278135 -7.2618611e-05 0.00088093731 0.00070002535 -235.4801 0 1522100 -235.4801 -235.4801 -2.7631369e-05 4.5584081e-07 -5.2756721e-05 -3.0593228e-05 -235.4801 0 1522200 -235.4801 -235.4801 -2.3564254e-06 -1.1139047e-06 -3.9025511e-06 -2.0528204e-06 -235.4801 0 1522300 -235.4801 -235.4801 -1.1287074e-07 -1.845865e-08 -1.804702e-07 -1.3968336e-07 -235.4801 0 1522400 -235.4801 -235.4801 -6.9115888e-09 1.1689494e-09 -1.7831788e-08 -4.0719277e-09 -235.4801 0 1522458 -235.4801 -235.4801 -1.6787228e-09 -2.4475288e-09 -4.3637986e-09 1.775159e-09 -235.4801 0 Loop time of 0.406192 on 1 procs for 1068 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479306804 -235.480096217 -235.480096217 Force two-norm initial, final = 0.18403 2.14526e-11 Force max component initial, final = 0.160396 9.34178e-12 Final line search alpha, max atom move = 1 9.34178e-12 Iterations, force evaluations = 1068 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27472 | 0.27472 | 0.27472 | 0.0 | 67.63 Neigh | 0.036088 | 0.036088 | 0.036088 | 0.0 | 8.88 Comm | 0.019209 | 0.019209 | 0.019209 | 0.0 | 4.73 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.05 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.24 Other | | 0.075 | | | 18.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5783 ave 5783 max 5783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5783 Ave neighs/atom = 49.8534 Neighbor list builds = 170 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522458 -235.47836 -235.47836 10.424126 -20.775621 23.051675 28.996324 -235.47836 0 1522500 -235.47847 -235.47847 0.72731142 0.64087403 2.3817774 -0.84071722 -235.47847 0 1522600 -235.47848 -235.47848 -0.12839066 0.080325538 -0.14570298 -0.31979455 -235.47848 0 1522700 -235.47848 -235.47848 0.023152472 -0.061144976 0.028920057 0.10168233 -235.47848 0 1522705 -235.47848 -235.47848 0.00047148323 -0.0077056783 -0.0019676263 0.011087754 -235.47848 0 Loop time of 0.119019 on 1 procs for 247 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.47836459 -235.478478271 -235.478478271 Force two-norm initial, final = 0.0927018 3.53518e-05 Force max component initial, final = 0.0620933 2.37412e-05 Final line search alpha, max atom move = 1 2.37412e-05 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07185 | 0.07185 | 0.07185 | 0.0 | 60.37 Neigh | 0.017524 | 0.017524 | 0.017524 | 0.0 | 14.72 Comm | 0.0061321 | 0.0061321 | 0.0061321 | 0.0 | 5.15 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.05 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.22 Other | | 0.0232 | | | 19.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5800 ave 5800 max 5800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5800 Ave neighs/atom = 50 Neighbor list builds = 74 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522705 -235.47298 -235.47298 15.791152 -28.612727 13.784743 62.201441 -235.47298 0 1522800 -235.47333 -235.47333 -14.46649 -18.127459 -17.254394 -8.0176159 -235.47333 0 1522900 -235.47341 -235.47341 -4.4607075 -1.2998328 -2.0814395 -10.00085 -235.47341 0 1523000 -235.47343 -235.47343 3.1261939 1.5811657 1.9351584 5.8622577 -235.47343 0 1523100 -235.47347 -235.47347 -0.81758172 0.13372864 -0.072041145 -2.5144327 -235.47347 0 1523200 -235.47347 -235.47347 -0.31479764 -0.12070867 -0.8391649 0.015480659 -235.47347 0 1523300 -235.47347 -235.47347 -0.10345008 -0.047967122 -0.12278421 -0.13959889 -235.47347 0 1523400 -235.47347 -235.47347 -0.0021829101 0.00023474513 0.0035045763 -0.010288052 -235.47347 0 1523500 -235.47347 -235.47347 0.0041682528 0.0019276331 0.0052768062 0.005300319 -235.47347 0 1523564 -235.47347 -235.47347 0.0009769448 0.0024284084 0.00017398818 0.00032843784 -235.47347 0 Loop time of 0.48695 on 1 procs for 859 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.472983274 -235.473474506 -235.473474506 Force two-norm initial, final = 0.155605 6.59867e-06 Force max component initial, final = 0.133204 5.20183e-06 Final line search alpha, max atom move = 1 5.20183e-06 Iterations, force evaluations = 859 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25732 | 0.25732 | 0.25732 | 0.0 | 52.84 Neigh | 0.14918 | 0.14918 | 0.14918 | 0.0 | 30.63 Comm | 0.028197 | 0.028197 | 0.028197 | 0.0 | 5.79 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.17 Other | | 0.0513 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 662 Dangerous builds = 585 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523564 -235.46372 -235.46372 -25.93577 -79.14499 -6.2657749 7.603455 -235.46372 0 1523600 -235.46382 -235.46382 -8.4407666 -10.465535 -9.7672369 -5.089528 -235.46382 0 1523700 -235.46384 -235.46384 -1.7538764 -0.0040384235 -0.59327869 -4.664312 -235.46384 0 1523800 -235.46385 -235.46385 -0.15277722 -0.11475868 -0.268497 -0.075075968 -235.46385 0 1523849 -235.46385 -235.46385 -0.0078392971 -0.0082812279 -0.0058959211 -0.0093407423 -235.46385 0 Loop time of 0.198177 on 1 procs for 285 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.463716403 -235.463852412 -235.463852412 Force two-norm initial, final = 0.172408 3.0921e-05 Force max component initial, final = 0.169495 1.99992e-05 Final line search alpha, max atom move = 1 1.99992e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090527 | 0.090527 | 0.090527 | 0.0 | 45.68 Neigh | 0.078596 | 0.078596 | 0.078596 | 0.0 | 39.66 Comm | 0.011927 | 0.011927 | 0.011927 | 0.0 | 6.02 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.13 Other | | 0.01681 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 358 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523849 -235.44626 -235.44626 -68.045675 -134.54788 -25.185759 -44.403385 -235.44626 0 1523900 -235.44637 -235.44637 -0.96587697 -1.3544148 -1.128087 -0.41512903 -235.44637 0 1524000 -235.44638 -235.44638 -0.8132612 -0.0042235063 -1.2221253 -1.2134348 -235.44638 0 1524100 -235.44638 -235.44638 0.018087188 0.0057353888 -0.0042269322 0.052753108 -235.44638 0 1524200 -235.44638 -235.44638 0.012824445 0.013422722 0.011045074 0.01400554 -235.44638 0 1524300 -235.44638 -235.44638 0.00086736414 0.013544312 -0.0073072782 -0.0036349409 -235.44638 0 1524400 -235.44638 -235.44638 0.00051642758 0.00069639685 0.00010821803 0.00074466785 -235.44638 0 1524407 -235.44638 -235.44638 -0.002166223 -0.00067891481 0.00097104008 -0.0067907942 -235.44638 0 Loop time of 0.23211 on 1 procs for 558 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.446261315 -235.446376887 -235.446376887 Force two-norm initial, final = 0.30833 1.51001e-05 Force max component initial, final = 0.288124 1.45381e-05 Final line search alpha, max atom move = 1 1.45381e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16527 | 0.16527 | 0.16527 | 0.0 | 71.20 Neigh | 0.017165 | 0.017165 | 0.017165 | 0.0 | 7.40 Comm | 0.011031 | 0.011031 | 0.011031 | 0.0 | 4.75 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.05 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.24 Other | | 0.03798 | | | 16.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524407 -235.41969 -235.41969 -88.710101 -163.03604 -41.579503 -61.514764 -235.41969 0 1524500 -235.41985 -235.41985 -0.58114755 0.18384615 -0.070988762 -1.8563 -235.41985 0 1524600 -235.41985 -235.41985 -0.48377518 -0.68894742 -0.20851677 -0.55386136 -235.41985 0 1524700 -235.41985 -235.41985 0.039672255 0.059385094 0.035102257 0.024529415 -235.41985 0 1524748 -235.41985 -235.41985 -0.0020977923 -0.011377617 0.0019330682 0.0031511719 -235.41985 0 Loop time of 0.144848 on 1 procs for 341 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 = -235.41968949 -235.419854567 -235.419854567 Force two-norm initial, final = 0.383763 2.7412e-05 Force max component initial, final = 0.349075 2.4372e-05 Final line search alpha, max atom move = 1 2.4372e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096424 | 0.096424 | 0.096424 | 0.0 | 66.57 Neigh | 0.018206 | 0.018206 | 0.018206 | 0.0 | 12.57 Comm | 0.0076656 | 0.0076656 | 0.0076656 | 0.0 | 5.29 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.05 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.24 Other | | 0.02213 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 76 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524748 -235.38657 -235.38657 -73.848096 -138.82127 -50.59448 -32.128533 -235.38657 0 1524800 -235.38674 -235.38674 0.59944708 0.38686328 0.46021436 0.9512636 -235.38674 0 1524900 -235.38674 -235.38674 -0.27359727 -0.37546733 -0.045719271 -0.3996052 -235.38674 0 1525000 -235.38675 -235.38675 -0.021858493 -0.021719105 -0.010255107 -0.033601268 -235.38675 0 1525100 -235.38675 -235.38675 -0.0012187517 0.017571287 -0.0035821131 -0.017645429 -235.38675 0 1525200 -235.38675 -235.38675 0.0074626727 0.0060257334 0.0061195653 0.01024272 -235.38675 0 1525300 -235.38675 -235.38675 9.6339329e-07 -0.00011608454 3.6158469e-05 8.2816248e-05 -235.38675 0 1525400 -235.38675 -235.38675 -4.4794447e-06 1.5658661e-05 7.0915862e-07 -2.9806153e-05 -235.38675 0 1525444 -235.38675 -235.38675 2.8628468e-05 2.1597913e-06 4.7694747e-05 3.6030864e-05 -235.38675 0 Loop time of 0.241503 on 1 procs for 696 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 = -235.386566091 -235.386745443 -235.386745443 Force two-norm initial, final = 0.32471 1.32217e-07 Force max component initial, final = 0.297173 1.02068e-07 Final line search alpha, max atom move = 1 1.02068e-07 Iterations, force evaluations = 696 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17663 | 0.17663 | 0.17663 | 0.0 | 73.14 Neigh | 0.012561 | 0.012561 | 0.012561 | 0.0 | 5.20 Comm | 0.012015 | 0.012015 | 0.012015 | 0.0 | 4.97 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.05 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.26 Other | | 0.03953 | | | 16.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525444 -235.35389 -235.35389 -22.731452 -53.042364 -52.492254 37.340263 -235.35389 0 1525500 -235.35442 -235.35442 -15.412073 -12.352969 -14.44039 -19.442859 -235.35442 0 1525600 -235.35451 -235.35451 -4.392646 -10.046704 -6.3004518 3.1692179 -235.35451 0 1525700 -235.35453 -235.35453 2.1058135 3.6497111 2.5862963 0.081433023 -235.35453 0 1525800 -235.35454 -235.35454 -10.332312 -7.0592964 -9.184619 -14.753021 -235.35454 0 1525900 -235.35455 -235.35455 0.79583204 1.6697613 0.19812708 0.51960774 -235.35455 0 1526000 -235.35455 -235.35455 0.030854577 0.037677215 0.064212326 -0.0093258108 -235.35455 0 1526100 -235.35455 -235.35455 0.0022098403 -0.00090201383 0.0090171638 -0.0014856291 -235.35455 0 1526132 -235.35455 -235.35455 -0.00051900322 -0.0021140804 -0.0010332646 0.0015903354 -235.35455 0 Loop time of 0.631341 on 1 procs for 688 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.353888672 -235.354554464 -235.354554464 Force two-norm initial, final = 0.188195 7.34569e-06 Force max component initial, final = 0.113529 4.52448e-06 Final line search alpha, max atom move = 1 4.52448e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32325 | 0.32325 | 0.32325 | 0.0 | 51.20 Neigh | 0.19487 | 0.19487 | 0.19487 | 0.0 | 30.87 Comm | 0.037368 | 0.037368 | 0.037368 | 0.0 | 5.92 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.11 Other | | 0.07501 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 616 Dangerous builds = 542 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526132 -235.33428 -235.33428 32.679534 47.985686 -45.114712 95.167627 -235.33428 0 1526200 -235.33544 -235.33544 -23.510948 -19.921522 -22.408429 -28.202893 -235.33544 0 1526300 -235.33568 -235.33568 -8.2268349 -18.369212 -12.595753 6.2844601 -235.33568 0 1526400 -235.33578 -235.33578 4.7397692 7.9258156 6.0425425 0.2509495 -235.33578 0 1526500 -235.33584 -235.33584 -5.7672114 -5.0403765 -5.5115817 -6.7496761 -235.33584 0 1526600 -235.33587 -235.33587 -3.2047595 -7.1956045 -5.0031924 2.5845185 -235.33587 0 1526700 -235.33589 -235.33589 2.2665546 4.0024351 3.0260543 -0.22882557 -235.33589 0 1526800 -235.33591 -235.33591 -4.0556307 -3.3083976 -3.7498348 -5.1086598 -235.33591 0 1526900 -235.336 -235.336 0.28027011 -0.28283543 0.97887175 0.14477402 -235.336 0 1527000 -235.33602 -235.33602 1.3620907 1.6252874 0.86448656 1.5964981 -235.33602 0 1527100 -235.33602 -235.33602 -0.11252697 -0.15108506 -0.064575295 -0.12192055 -235.33602 0 1527200 -235.33602 -235.33602 0.0011485947 0.011512296 0.0050802105 -0.013146722 -235.33602 0 1527300 -235.33602 -235.33602 0.02075685 0.021228625 0.0083944243 0.0326475 -235.33602 0 1527400 -235.33602 -235.33602 0.0063625201 0.0021080721 0.011054327 0.0059251617 -235.33602 0 1527490 -235.33602 -235.33602 0.027136693 0.020428425 0.018573416 0.042408239 -235.33602 0 Loop time of 0.967318 on 1 procs for 1358 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334276466 -235.336018032 -235.336018032 Force two-norm initial, final = 0.259018 0.000110455 Force max component initial, final = 0.203687 9.07521e-05 Final line search alpha, max atom move = 1 9.07521e-05 Iterations, force evaluations = 1358 2716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39021 | 0.39021 | 0.39021 | 0.0 | 40.34 Neigh | 0.42628 | 0.42628 | 0.42628 | 0.0 | 44.07 Comm | 0.043594 | 0.043594 | 0.043594 | 0.0 | 4.51 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.12 Other | | 0.1059 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1279 Dangerous builds = 1133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527490 -235.33888 -235.33888 -16.024564 -25.825597 9.6201436 -31.868237 -235.33888 0 1527500 -235.33893 -235.33893 20.186243 17.456086 -7.4640895 50.566733 -235.33893 0 1527600 -235.33903 -235.33903 -2.3125894 -4.2856977 -0.14036929 -2.5117014 -235.33903 0 1527700 -235.33903 -235.33903 -0.19183962 -0.12659169 -0.26070973 -0.18821745 -235.33903 0 1527770 -235.33903 -235.33903 -0.0091720741 -0.0068620377 -0.015752978 -0.0049012071 -235.33903 0 Loop time of 0.101249 on 1 procs for 280 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.338879216 -235.339028882 -235.339028882 Force two-norm initial, final = 0.0926908 5.35707e-05 Force max component initial, final = 0.068222 3.37119e-05 Final line search alpha, max atom move = 1 3.37119e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060709 | 0.060709 | 0.060709 | 0.0 | 59.96 Neigh | 0.020992 | 0.020992 | 0.020992 | 0.0 | 20.73 Comm | 0.0058434 | 0.0058434 | 0.0058434 | 0.0 | 5.77 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.04 Modify | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.24 Other | | 0.01341 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 100 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527770 -235.36063 -235.36063 -42.636914 -58.622804 43.17268 -112.46062 -235.36063 0 1527800 -235.36244 -235.36244 11.801895 7.2508815 15.193012 12.961791 -235.36244 0 1527900 -235.36247 -235.36247 -6.3401157 -8.6448461 -7.066445 -3.3090561 -235.36247 0 1528000 -235.36249 -235.36249 -2.1740551 0.16065914 -1.3628114 -5.3200131 -235.36249 0 1528100 -235.3625 -235.3625 2.8844354 1.0298251 2.2467914 5.3766896 -235.3625 0 1528200 -235.36251 -235.36251 -3.3971679 -4.6981097 -3.8064174 -1.6869767 -235.36251 0 1528300 -235.36252 -235.36252 -1.0977659 0.71632959 -0.47883252 -3.5307948 -235.36252 0 1528400 -235.36253 -235.36253 2.614699 1.2323508 2.1374055 4.4743406 -235.36253 0 1528500 -235.36258 -235.36258 -2.2281959 -1.3095556 -3.5412062 -1.8338259 -235.36258 0 1528600 -235.36259 -235.36259 -0.16741046 -0.087310713 -0.16938235 -0.2455383 -235.36259 0 1528700 -235.36259 -235.36259 0.019195546 0.0048915063 0.03654959 0.016145541 -235.36259 0 1528800 -235.36259 -235.36259 -0.10093477 -0.14117484 -0.075127647 -0.086501834 -235.36259 0 1528900 -235.36259 -235.36259 0.032468947 0.058522986 0.016467039 0.022416814 -235.36259 0 1529000 -235.36259 -235.36259 0.011663535 0.0059026869 0.013655294 0.015432624 -235.36259 0 1529100 -235.36259 -235.36259 0.0054965925 0.0051344239 0.0060004681 0.0053548854 -235.36259 0 1529200 -235.36259 -235.36259 -0.00081390052 -0.0084307873 0.0072960711 -0.0013069854 -235.36259 0 1529300 -235.36259 -235.36259 -3.0823057e-06 3.2677246e-05 -1.3578006e-05 -2.8346157e-05 -235.36259 0 1529400 -235.36259 -235.36259 -4.6098877e-07 -1.5290943e-05 2.3857161e-06 1.152226e-05 -235.36259 0 1529500 -235.36259 -235.36259 -1.9122748e-07 -6.5604054e-08 -5.9239576e-08 -4.488388e-07 -235.36259 0 1529574 -235.36259 -235.36259 -5.0692113e-10 1.534058e-10 -9.3762682e-10 -7.3654237e-10 -235.36259 0 Loop time of 0.875143 on 1 procs for 1804 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.360634128 -235.362590659 -235.362590659 Force two-norm initial, final = 0.300506 7.00277e-12 Force max component initial, final = 0.240733 2.00508e-12 Final line search alpha, max atom move = 1 2.00508e-12 Iterations, force evaluations = 1804 3608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48458 | 0.48458 | 0.48458 | 0.0 | 55.37 Neigh | 0.23719 | 0.23719 | 0.23719 | 0.0 | 27.10 Comm | 0.050172 | 0.050172 | 0.050172 | 0.0 | 5.73 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.04 Modify | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 0.18 Other | | 0.1013 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1200 Dangerous builds = 1051 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529574 -235.39564 -235.39564 29.925568 67.360622 48.546935 -26.130853 -235.39564 0 1529600 -235.3961 -235.3961 -6.0533466 -10.847175 -7.6880114 0.37514698 -235.3961 0 1529700 -235.39612 -235.39612 0.34291406 0.21398411 0.67040538 0.14435268 -235.39612 0 1529800 -235.39612 -235.39612 0.032994844 0.047811778 0.010543366 0.040629389 -235.39612 0 1529900 -235.39612 -235.39612 0.0087593942 0.01516996 0.0040949658 0.0070132562 -235.39612 0 1530000 -235.39612 -235.39612 0.003271493 0.0046250152 0.0029186159 0.0022708477 -235.39612 0 1530030 -235.39612 -235.39612 0.01250667 -0.0010947144 0.013479379 0.025135345 -235.39612 0 Loop time of 0.150664 on 1 procs for 456 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.395644878 -235.396116755 -235.396116755 Force two-norm initial, final = 0.193621 6.26433e-05 Force max component initial, final = 0.14417 5.38134e-05 Final line search alpha, max atom move = 1 5.38134e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10217 | 0.10217 | 0.10217 | 0.0 | 67.82 Neigh | 0.017038 | 0.017038 | 0.017038 | 0.0 | 11.31 Comm | 0.0080917 | 0.0080917 | 0.0080917 | 0.0 | 5.37 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.05 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.26 Other | | 0.02289 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 90 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530030 -235.42779 -235.42779 82.073091 151.03736 49.532075 45.649843 -235.42779 0 1530100 -235.42794 -235.42794 1.5659468 0.12702137 0.91461145 3.6562076 -235.42794 0 1530200 -235.42795 -235.42795 -0.00035611047 -0.13408672 0.044377679 0.08864071 -235.42795 0 1530300 -235.42795 -235.42795 0.89993119 0.75592095 0.98396443 0.9599082 -235.42795 0 1530400 -235.42795 -235.42795 -0.010852799 -0.010534193 -0.011440126 -0.010584079 -235.42795 0 1530500 -235.42795 -235.42795 0.00039681042 0.0027049454 -8.1604768e-05 -0.0014329093 -235.42795 0 1530600 -235.42795 -235.42795 1.6344028e-05 2.5005324e-05 2.0403823e-06 2.1986377e-05 -235.42795 0 1530700 -235.42795 -235.42795 3.9681595e-05 3.4311641e-06 3.6981043e-05 7.8632578e-05 -235.42795 0 1530800 -235.42795 -235.42795 -1.6546594e-07 3.174828e-07 8.0503658e-07 -1.6189172e-06 -235.42795 0 1530900 -235.42795 -235.42795 -1.7241085e-07 6.6947367e-07 3.3034801e-07 -1.5170542e-06 -235.42795 0 1531000 -235.42795 -235.42795 -2.3563081e-08 -3.3614136e-08 -1.5731948e-07 1.2024437e-07 -235.42795 0 1531055 -235.42795 -235.42795 4.4986546e-08 6.0295635e-08 2.3355017e-08 5.1308987e-08 -235.42795 0 Loop time of 0.326216 on 1 procs for 1025 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.427788747 -235.427949937 -235.427949937 Force two-norm initial, final = 0.354491 2.49901e-10 Force max component initial, final = 0.323283 1.29007e-10 Final line search alpha, max atom move = 1 1.29007e-10 Iterations, force evaluations = 1025 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24183 | 0.24183 | 0.24183 | 0.0 | 74.13 Neigh | 0.016747 | 0.016747 | 0.016747 | 0.0 | 5.13 Comm | 0.015893 | 0.015893 | 0.015893 | 0.0 | 4.87 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.05 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.25 Other | | 0.05076 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531055 -235.45192 -235.45192 83.012573 156.66243 34.461729 57.913558 -235.45192 0 1531100 -235.45206 -235.45206 -0.038666582 0.31415588 0.12215588 -0.55231151 -235.45206 0 1531200 -235.45207 -235.45207 0.25240828 0.47842352 0.21942259 0.059378739 -235.45207 0 1531300 -235.45208 -235.45208 -2.7329138 -3.3194273 -2.0045975 -2.8747165 -235.45208 0 1531400 -235.45208 -235.45208 -0.050073136 -0.016140815 -0.0067231007 -0.12735549 -235.45208 0 1531500 -235.45208 -235.45208 -0.00071947879 -0.00059339914 -0.00027704662 -0.0012879906 -235.45208 0 1531600 -235.45208 -235.45208 -9.0999768e-06 -8.0005635e-05 7.0585532e-05 -1.7879827e-05 -235.45208 0 1531700 -235.45208 -235.45208 -6.7598352e-06 1.4508467e-06 3.1311209e-05 -5.3041561e-05 -235.45208 0 1531767 -235.45208 -235.45208 1.0538978e-08 -1.4967358e-07 1.8220245e-07 -9.1193649e-10 -235.45208 0 Loop time of 0.235359 on 1 procs for 712 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.451920251 -235.45207578 -235.45207578 Force two-norm initial, final = 0.365257 4.91581e-09 Force max component initial, final = 0.335383 1.12773e-09 Final line search alpha, max atom move = 0.5 5.63864e-10 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16477 | 0.16477 | 0.16477 | 0.0 | 70.01 Neigh | 0.019541 | 0.019541 | 0.019541 | 0.0 | 8.30 Comm | 0.01242 | 0.01242 | 0.01242 | 0.0 | 5.28 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.06 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.26 Other | | 0.03787 | | | 16.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 85 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531767 -235.46706 -235.46706 56.985393 119.30482 19.098359 32.552998 -235.46706 0 1531800 -235.46715 -235.46715 -2.3349511 -1.2473371 -3.8520172 -1.905499 -235.46715 0 1531900 -235.46716 -235.46716 -0.58194959 -0.99784528 -0.29468957 -0.45331392 -235.46716 0 1532000 -235.46716 -235.46716 0.00491071 -0.0016324088 0.010783411 0.0055811274 -235.46716 0 1532100 -235.46716 -235.46716 0.0033838319 0.010638594 -0.0067742865 0.0062871878 -235.46716 0 1532200 -235.46716 -235.46716 -0.00753394 -0.011607908 -0.0089356263 -0.0020582854 -235.46716 0 1532300 -235.46716 -235.46716 -0.0040522303 -0.0043272439 -0.0083720195 0.00054257256 -235.46716 0 1532400 -235.46716 -235.46716 -0.00096966901 -0.00084275898 -0.00086323526 -0.0012030128 -235.46716 0 1532475 -235.46716 -235.46716 0.00049766163 0.00045217157 0.00055108685 0.00048972647 -235.46716 0 Loop time of 0.241909 on 1 procs for 708 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.467064902 -235.467161895 -235.467161895 Force two-norm initial, final = 0.268155 1.97719e-06 Force max component initial, final = 0.255455 1.18048e-06 Final line search alpha, max atom move = 1 1.18048e-06 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17928 | 0.17928 | 0.17928 | 0.0 | 74.11 Neigh | 0.0098834 | 0.0098834 | 0.0098834 | 0.0 | 4.09 Comm | 0.011437 | 0.011437 | 0.011437 | 0.0 | 4.73 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.06 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.25 Other | | 0.04057 | | | 16.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532475 -235.475 -235.475 19.322021 65.489397 4.5320041 -12.055338 -235.475 0 1532500 -235.47506 -235.47506 6.038309 9.6187067 9.0006942 -0.50447394 -235.47506 0 1532600 -235.47513 -235.47513 -6.8969749 -6.0188523 -6.1699865 -8.5020857 -235.47513 0 1532700 -235.47515 -235.47515 -1.7135827 -3.6543186 -3.2801533 1.7937239 -235.47515 0 1532800 -235.47516 -235.47516 4.4375321 4.0011059 4.0947783 5.216712 -235.47516 0 1532900 -235.47517 -235.47517 -0.044492182 -0.22711937 0.2001193 -0.10647648 -235.47517 0 1533000 -235.47517 -235.47517 -0.0070713867 -0.022101467 -0.0077441141 0.0086314214 -235.47517 0 1533100 -235.47517 -235.47517 -0.034960485 -0.028309541 -0.022415384 -0.054156529 -235.47517 0 1533200 -235.47517 -235.47517 0.0055555153 0.015756162 0.02677288 -0.025862497 -235.47517 0 1533300 -235.47517 -235.47517 5.1554224e-05 0.00025294188 0.0001901503 -0.00028842951 -235.47517 0 1533400 -235.47517 -235.47517 1.28193e-05 2.0154548e-05 7.7113063e-06 1.0592044e-05 -235.47517 0 1533423 -235.47517 -235.47517 -6.2628498e-06 -7.9876459e-07 -1.0558502e-05 -7.4312831e-06 -235.47517 0 Loop time of 0.933916 on 1 procs for 948 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475003444 -235.475167516 -235.475167516 Force two-norm initial, final = 0.144809 2.85508e-08 Force max component initial, final = 0.140244 2.26143e-08 Final line search alpha, max atom move = 1 2.26143e-08 Iterations, force evaluations = 948 1895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52842 | 0.52842 | 0.52842 | 0.0 | 56.58 Neigh | 0.24677 | 0.24677 | 0.24677 | 0.0 | 26.42 Comm | 0.064436 | 0.064436 | 0.064436 | 0.0 | 6.90 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.10 Other | | 0.09318 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 604 Dangerous builds = 563 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533423 -235.47896 -235.47896 -11.501686 22.06242 -10.242347 -46.325133 -235.47896 0 1533500 -235.47933 -235.47933 -2.3486146 -3.004219 -2.9312628 -1.110362 -235.47933 0 1533600 -235.47936 -235.47936 -0.66082623 -0.42073614 -0.45147546 -1.1102671 -235.47936 0 1533700 -235.47937 -235.47937 -0.050351895 -0.26859216 0.28124168 -0.1637052 -235.47937 0 1533800 -235.47937 -235.47937 0.0051841265 0.0031379489 0.0095142407 0.0029001898 -235.47937 0 1533900 -235.47937 -235.47937 0.007065567 -0.0041608829 0.014541292 0.010816292 -235.47937 0 1533981 -235.47937 -235.47937 -0.0048208463 -0.0078018852 -0.0020143008 -0.0046463529 -235.47937 0 Loop time of 0.451153 on 1 procs for 558 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478957788 -235.479366218 -235.479366218 Force two-norm initial, final = 0.11663 2.54114e-05 Force max component initial, final = 0.0992086 1.67037e-05 Final line search alpha, max atom move = 1 1.67037e-05 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27977 | 0.27977 | 0.27977 | 0.0 | 62.01 Neigh | 0.091649 | 0.091649 | 0.091649 | 0.0 | 20.31 Comm | 0.019514 | 0.019514 | 0.019514 | 0.0 | 4.33 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.11 Other | | 0.05961 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5800 ave 5800 max 5800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5800 Ave neighs/atom = 50 Neighbor list builds = 238 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533981 -235.47945 -235.47945 -0.41933007 23.093195 -23.001112 -1.3500731 -235.47945 0 1534000 -235.47946 -235.47946 -0.16905908 -0.20246148 -0.14130204 -0.16341371 -235.47946 0 1534100 -235.47946 -235.47946 0.00064186815 -0.0020698354 -0.0055297969 0.0095252367 -235.47946 0 1534184 -235.47946 -235.47946 3.9000243e-05 4.7164034e-05 -4.086974e-05 0.00011070643 -235.47946 0 Loop time of 0.115365 on 1 procs for 203 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479448939 -235.479458703 -235.479458703 Force two-norm initial, final = 0.0698633 2.88161e-07 Force max component initial, final = 0.049453 2.37074e-07 Final line search alpha, max atom move = 1 2.37074e-07 Iterations, force evaluations = 203 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08106 | 0.08106 | 0.08106 | 0.0 | 70.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028849 | 0.0028849 | 0.0028849 | 0.0 | 2.50 Output | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.03 Modify | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.16 Other | | 0.03121 | | | 27.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5798 ave 5798 max 5798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5798 Ave neighs/atom = 49.9828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534184 -235.47102 -235.47102 48.792438 47.657787 -21.720001 120.43953 -235.47102 0 1534200 -235.47184 -235.47184 -6.9371153 -7.8186048 -4.0822149 -8.9105263 -235.47184 0 1534300 -235.47242 -235.47242 -5.4873349 -4.9911111 -4.7814428 -6.6894509 -235.47242 0 1534400 -235.47244 -235.47244 -1.9061702 -3.6150237 -4.3405197 2.2370328 -235.47244 0 1534500 -235.47245 -235.47245 2.0616498 3.0286785 3.4432438 -0.28697281 -235.47245 0 1534600 -235.47254 -235.47254 -6.0242963 -4.0598412 -3.2413189 -10.771729 -235.47254 0 1534700 -235.47257 -235.47257 -0.32763435 0.44579386 -0.81344055 -0.61525634 -235.47257 0 1534800 -235.47257 -235.47257 0.072895002 -0.013919924 0.087683084 0.14492185 -235.47257 0 1534900 -235.47257 -235.47257 0.51332341 0.48092507 0.5479633 0.51108186 -235.47257 0 1535000 -235.47257 -235.47257 0.050154146 0.050203183 0.060929243 0.03933001 -235.47257 0 1535100 -235.47257 -235.47257 0.000469196 -0.0016245363 0.0029539613 7.816301e-05 -235.47257 0 1535200 -235.47257 -235.47257 7.653024e-05 4.7641383e-05 0.00030268495 -0.00012073562 -235.47257 0 1535242 -235.47257 -235.47257 1.4215193e-05 -3.1907229e-06 5.550801e-05 -9.6717065e-06 -235.47257 0 Loop time of 0.47951 on 1 procs for 1058 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.47102354 -235.472568561 -235.472568561 Force two-norm initial, final = 0.289493 6.57732e-07 Force max component initial, final = 0.257915 1.48126e-07 Final line search alpha, max atom move = 0.5 7.40631e-08 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24889 | 0.24889 | 0.24889 | 0.0 | 51.90 Neigh | 0.14846 | 0.14846 | 0.14846 | 0.0 | 30.96 Comm | 0.028538 | 0.028538 | 0.028538 | 0.0 | 5.95 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.04 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.17 Other | | 0.05264 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 661 Dangerous builds = 573 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535242 -235.45671 -235.45671 75.793794 55.641193 -15.841825 187.58201 -235.45671 0 1535300 -235.45892 -235.45892 -9.2579841 -4.6262433 -1.5049876 -21.642721 -235.45892 0 1535400 -235.4591 -235.4591 7.5201241 4.0648205 1.9699825 16.525569 -235.4591 0 1535500 -235.45918 -235.45918 -9.6734492 -11.415179 -12.509666 -5.0955027 -235.45918 0 1535600 -235.4593 -235.4593 -3.6414973 -2.8965273 -2.6273839 -5.4005806 -235.4593 0 1535700 -235.45939 -235.45939 -2.9021585 -0.95803668 -3.0394643 -4.7089745 -235.45939 0 1535800 -235.45941 -235.45941 0.33037903 -0.14801856 0.96478361 0.17437203 -235.45941 0 1535900 -235.45941 -235.45941 -0.02898131 -0.064805318 0.014548862 -0.036687474 -235.45941 0 1536000 -235.45941 -235.45941 -0.019932936 -0.022621934 -0.0048580051 -0.032318868 -235.45941 0 1536100 -235.45941 -235.45941 -0.0053069115 -0.0037720037 -0.0046644145 -0.0074843162 -235.45941 0 1536200 -235.45941 -235.45941 -0.0039039029 -0.0026114382 -0.013723583 0.0046233128 -235.45941 0 1536300 -235.45941 -235.45941 0.022856206 0.02794713 0.011497551 0.029123939 -235.45941 0 1536372 -235.45941 -235.45941 0.0028687546 0.0026934638 0.0031730562 0.0027397438 -235.45941 0 Loop time of 0.479676 on 1 procs for 1130 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 = -235.45670691 -235.459412634 -235.459412634 Force two-norm initial, final = 0.43286 1.07325e-05 Force max component initial, final = 0.401759 6.79956e-06 Final line search alpha, max atom move = 1 6.79956e-06 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25063 | 0.25063 | 0.25063 | 0.0 | 52.25 Neigh | 0.14237 | 0.14237 | 0.14237 | 0.0 | 29.68 Comm | 0.029508 | 0.029508 | 0.029508 | 0.0 | 6.15 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.04 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.19 Other | | 0.05609 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 742 Dangerous builds = 646 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536372 -235.43572 -235.43572 83.129131 59.823384 -13.622942 203.18695 -235.43572 0 1536400 -235.43766 -235.43766 36.07579 25.739655 19.915203 62.572512 -235.43766 0 1536500 -235.43785 -235.43785 8.612096 12.774739 16.773421 -3.7118728 -235.43785 0 1536600 -235.43787 -235.43787 -0.97672455 -2.5980377 -0.13384039 -0.19829553 -235.43787 0 1536700 -235.43787 -235.43787 -0.013911074 -0.12876837 0.10015157 -0.01311642 -235.43787 0 1536800 -235.43787 -235.43787 -0.049407472 -0.066098544 -0.047109359 -0.035014513 -235.43787 0 1536900 -235.43787 -235.43787 0.0066869433 0.008120334 0.031879987 -0.019939491 -235.43787 0 1537000 -235.43787 -235.43787 -0.00063336017 0.021108174 -0.01241627 -0.010591984 -235.43787 0 1537100 -235.43787 -235.43787 -0.00073975801 -0.0010363179 5.881818e-05 -0.0012417743 -235.43787 0 1537200 -235.43787 -235.43787 3.591079e-05 7.7701685e-05 3.7392111e-05 -7.3614244e-06 -235.43787 0 1537254 -235.43787 -235.43787 3.2800464e-05 0.00011488026 3.5996211e-05 -5.2475082e-05 -235.43787 0 Loop time of 0.349078 on 1 procs for 882 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.435718893 -235.437874969 -235.437874969 Force two-norm initial, final = 0.466303 3.4741e-07 Force max component initial, final = 0.43525 2.46117e-07 Final line search alpha, max atom move = 1 2.46117e-07 Iterations, force evaluations = 882 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23337 | 0.23337 | 0.23337 | 0.0 | 66.85 Neigh | 0.038919 | 0.038919 | 0.038919 | 0.0 | 11.15 Comm | 0.020486 | 0.020486 | 0.020486 | 0.0 | 5.87 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.04 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.19 Other | | 0.05549 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 196 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537254 -235.4027 -235.4027 101.24393 69.680449 4.6848868 229.36646 -235.4027 0 1537300 -235.4045 -235.4045 7.4758006 5.8256725 4.3717674 12.229962 -235.4045 0 1537400 -235.40458 -235.40458 1.9381868 1.2829839 0.6933824 3.8381942 -235.40458 0 1537500 -235.40459 -235.40459 1.9824171 2.2518366 1.6471643 2.0482504 -235.40459 0 1537600 -235.40459 -235.40459 -0.041256518 0.24575047 -0.15423372 -0.21528631 -235.40459 0 1537700 -235.40459 -235.40459 -0.013951911 -0.0084939238 -0.021429519 -0.011932292 -235.40459 0 1537800 -235.40459 -235.40459 -0.0030221815 -0.0024286694 -0.0016303024 -0.0050075726 -235.40459 0 1537900 -235.40459 -235.40459 -0.0011098852 -0.0010440223 -0.0012880744 -0.00099755874 -235.40459 0 1538000 -235.40459 -235.40459 2.0944167e-05 -4.2275926e-06 2.7941836e-05 3.9118258e-05 -235.40459 0 1538003 -235.40459 -235.40459 1.2860364e-07 2.1353908e-06 -5.195606e-07 -1.2300193e-06 -235.40459 0 Loop time of 0.515983 on 1 procs for 749 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.402697075 -235.404592557 -235.404592557 Force two-norm initial, final = 0.523754 1.91196e-08 Force max component initial, final = 0.491392 4.57538e-09 Final line search alpha, max atom move = 0.5 2.28769e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31863 | 0.31863 | 0.31863 | 0.0 | 61.75 Neigh | 0.099487 | 0.099487 | 0.099487 | 0.0 | 19.28 Comm | 0.037662 | 0.037662 | 0.037662 | 0.0 | 7.30 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.04 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.12 Other | | 0.05939 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 201 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538003 -235.35555 -235.35555 129.01753 68.907277 39.840445 278.30487 -235.35555 0 1538100 -235.35745 -235.35745 -10.593822 -12.161397 -14.222272 -5.3977955 -235.35745 0 1538200 -235.3575 -235.3575 -3.3821439 -1.7506547 -0.14928004 -8.2464968 -235.3575 0 1538300 -235.35754 -235.35754 3.993319 2.3772487 0.76843115 8.8342773 -235.35754 0 1538400 -235.35757 -235.35757 -5.9087656 -6.764144 -7.8788683 -3.0832846 -235.35757 0 1538500 -235.35758 -235.35758 -2.2446725 -1.1349488 -0.041995696 -5.557073 -235.35758 0 1538600 -235.3576 -235.3576 2.9702556 2.0821462 1.2259205 5.6027002 -235.3576 0 1538700 -235.35761 -235.35761 -3.7807952 -4.3232375 -5.0297313 -1.9894168 -235.35761 0 1538800 -235.35762 -235.35762 -1.3675218 -0.48759656 0.39354566 -4.0085145 -235.35762 0 1538900 -235.35763 -235.35763 2.5058235 1.8175427 1.1639611 4.5359667 -235.35763 0 1539000 -235.35764 -235.35764 -2.3259354 -2.75124 -3.2828952 -0.94367087 -235.35764 0 1539100 -235.35768 -235.35768 -0.49483988 -0.31378916 -0.26254951 -0.90818098 -235.35768 0 1539200 -235.35773 -235.35773 -0.5177254 -2.1602144 0.66033834 -0.053300085 -235.35773 0 1539300 -235.35773 -235.35773 0.075840371 0.065702831 0.1841231 -0.022304816 -235.35773 0 1539400 -235.35773 -235.35773 0.061293554 -0.017009984 0.13203128 0.06885936 -235.35773 0 1539500 -235.35773 -235.35773 -0.048753456 -0.023795097 -0.080477217 -0.041988053 -235.35773 0 1539600 -235.35773 -235.35773 -0.019152666 -0.0092044355 -0.029328916 -0.018924646 -235.35773 0 1539700 -235.35773 -235.35773 -0.0073255235 0.0055438804 -0.017348919 -0.010171532 -235.35773 0 1539800 -235.35773 -235.35773 -0.051405464 -0.065951718 -0.032281474 -0.055983201 -235.35773 0 1539900 -235.35773 -235.35773 0.00056922734 -0.0041415801 -0.00045811426 0.0063073763 -235.35773 0 1540000 -235.35773 -235.35773 0.0020076996 0.00032705934 0.0028937785 0.0028022609 -235.35773 0 1540100 -235.35773 -235.35773 0.0021859933 0.0018493342 0.0023885481 0.0023200975 -235.35773 0 1540108 -235.35773 -235.35773 0.00069024521 0.0004542923 0.0011522887 0.00046415465 -235.35773 0 Loop time of 1.14774 on 1 procs for 2105 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.355551851 -235.357730915 -235.357730915 Force two-norm initial, final = 0.629901 3.2051e-06 Force max component initial, final = 0.596333 2.47008e-06 Final line search alpha, max atom move = 1 2.47008e-06 Iterations, force evaluations = 2105 4210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54624 | 0.54624 | 0.54624 | 0.0 | 47.59 Neigh | 0.40458 | 0.40458 | 0.40458 | 0.0 | 35.25 Comm | 0.067429 | 0.067429 | 0.067429 | 0.0 | 5.87 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.03 Modify | 0.01797 | 0.01797 | 0.01797 | 0.0 | 1.57 Other | | 0.1112 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1852 Dangerous builds = 1649 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540108 -235.29517 -235.29517 139.76576 28.837454 62.091025 328.36879 -235.29517 0 1540200 -235.29793 -235.29793 5.0238239 2.7850125 1.1149402 11.171519 -235.29793 0 1540300 -235.29797 -235.29797 -7.6422289 -8.9198635 -10.123751 -3.8830721 -235.29797 0 1540400 -235.298 -235.298 -2.7585188 -1.324594 -0.2730554 -6.677907 -235.298 0 1540500 -235.29815 -235.29815 -5.8616337 -9.3929551 -12.528805 4.3368594 -235.29815 0 1540600 -235.2982 -235.2982 0.34312648 -0.084704528 1.7310636 -0.61697967 -235.2982 0 1540700 -235.29821 -235.29821 0.69979746 0.36146129 1.0977717 0.64015936 -235.29821 0 1540800 -235.29821 -235.29821 -0.77957005 -1.0692679 -0.4446656 -0.8247767 -235.29821 0 1540865 -235.29821 -235.29821 -0.01777983 -0.01697234 -0.019834501 -0.01653265 -235.29821 0 Loop time of 0.404905 on 1 procs for 757 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.295171037 -235.298212649 -235.298212649 Force two-norm initial, final = 0.730355 6.67234e-05 Force max component initial, final = 0.703758 4.252e-05 Final line search alpha, max atom move = 1 4.252e-05 Iterations, force evaluations = 757 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17831 | 0.17831 | 0.17831 | 0.0 | 44.04 Neigh | 0.16511 | 0.16511 | 0.16511 | 0.0 | 40.78 Comm | 0.023741 | 0.023741 | 0.023741 | 0.0 | 5.86 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.15 Other | | 0.03699 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 718 Dangerous builds = 622 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540865 -235.23014 -235.23014 235.64452 84.955933 143.77811 478.19951 -235.23014 0 1540900 -235.23566 -235.23566 -21.576501 -35.825192 -41.998714 13.094402 -235.23566 0 1541000 -235.23607 -235.23607 9.5169158 13.400091 15.270143 -0.11948613 -235.23607 0 1541100 -235.23628 -235.23628 -15.362059 -14.029898 -13.63311 -18.423168 -235.23628 0 1541200 -235.23641 -235.23641 -6.5805307 -11.673292 -14.019938 5.9516379 -235.23641 0 1541300 -235.2365 -235.2365 4.9676494 7.0995029 8.0787339 -0.27528851 -235.2365 0 1541400 -235.23657 -235.23657 -9.2710198 -8.4445541 -8.2121068 -11.156398 -235.23657 0 1541500 -235.23662 -235.23662 -4.2340577 -7.5457323 -9.0436619 3.887221 -235.23662 0 1541600 -235.23667 -235.23667 3.4050668 4.9056326 5.5910187 -0.28145087 -235.23667 0 1541700 -235.2367 -235.2367 -6.7532979 -6.1405023 -5.9688975 -8.1504939 -235.2367 0 1541800 -235.23673 -235.23673 -3.0984763 -5.5814269 -6.6971989 2.983197 -235.23673 0 1541900 -235.23675 -235.23675 2.6400954 3.8726618 4.4335301 -0.38590585 -235.23675 0 1542000 -235.23677 -235.23677 -5.2241919 -4.6863154 -4.52722 -6.4590403 -235.23677 0 1542100 -235.23679 -235.23679 -2.1029205 -3.9670012 -4.7994509 2.4576905 -235.23679 0 1542200 -235.23681 -235.23681 2.3320808 3.4138188 3.9062352 -0.32381149 -235.23681 0 1542300 -235.23682 -235.23682 -4.2960273 -3.788161 -3.6297583 -5.4701625 -235.23682 0 1542400 -235.23684 -235.23684 -1.8812785 -3.4819215 -4.1959031 2.033989 -235.23684 0 1542500 -235.23685 -235.23685 2.3195722 3.1920384 3.5945991 0.17207921 -235.23685 0 1542600 -235.23686 -235.23686 -3.593183 -3.1142384 -2.9590045 -4.706306 -235.23686 0 1542700 -235.23687 -235.23687 -1.6141501 -3.0407001 -3.6749872 1.8732369 -235.23687 0 1542800 -235.23688 -235.23688 2.4251696 3.1483244 3.4884928 0.63869172 -235.23688 0 1542900 -235.23689 -235.23689 -3.0679078 -2.5727953 -2.4036956 -4.2272325 -235.23689 0 1543000 -235.23689 -235.23689 -1.4365951 -2.7254058 -3.2973162 1.7129367 -235.23689 0 1543100 -235.2369 -235.2369 2.672242 3.2736768 3.5652331 1.1778162 -235.2369 0 1543200 -235.23691 -235.23691 -2.8113803 -2.2521374 -2.0523931 -4.1296105 -235.23691 0 1543300 -235.23692 -235.23692 -1.4149781 -2.5384927 -3.038765 1.3323235 -235.23692 0 1543400 -235.23701 -235.23701 -1.14827 -0.74182848 -0.54385814 -2.1591233 -235.23701 0 1543500 -235.23707 -235.23707 0.53226773 0.78103435 0.65109554 0.16467332 -235.23707 0 1543600 -235.23708 -235.23708 -0.46962141 -0.48630358 -0.59009817 -0.33246248 -235.23708 0 1543700 -235.23708 -235.23708 0.020915319 -0.0029888586 -0.0060723568 0.071807172 -235.23708 0 1543800 -235.23708 -235.23708 0.0023011512 0.0031245513 0.0024846259 0.0012942763 -235.23708 0 1543900 -235.23708 -235.23708 0.002945708 0.0044088244 0.0018327371 0.0025955626 -235.23708 0 1544000 -235.23708 -235.23708 0.00064881812 -0.0011264293 0.0012336675 0.0018392162 -235.23708 0 1544067 -235.23708 -235.23708 3.8421887e-06 -1.3883114e-05 -1.4970685e-06 2.6906749e-05 -235.23708 0 Loop time of 2.47968 on 1 procs for 3202 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.230142596 -235.237078726 -235.237078726 Force two-norm initial, final = 1.10122 1.60385e-07 Force max component initial, final = 1.02511 5.76599e-08 Final line search alpha, max atom move = 0.5 2.883e-08 Iterations, force evaluations = 3202 6404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94581 | 0.94581 | 0.94581 | 0.0 | 38.14 Neigh | 1.1564 | 1.1564 | 1.1564 | 0.0 | 46.63 Comm | 0.18497 | 0.18497 | 0.18497 | 0.0 | 7.46 Output | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.02 Modify | 0.0027077 | 0.0027077 | 0.0027077 | 0.0 | 0.11 Other | | 0.1892 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 4289 Dangerous builds = 3844 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544067 -235.18225 -235.18225 362.76459 197.27499 236.16018 654.85861 -235.18225 0 1544100 -235.19575 -235.19575 -17.643413 -34.07968 -34.157478 15.306919 -235.19575 0 1544200 -235.19646 -235.19646 13.37121 19.463339 20.963088 -0.31279782 -235.19646 0 1544300 -235.19689 -235.19689 -22.333529 -20.338354 -20.20021 -26.462022 -235.19689 0 1544400 -235.19719 -235.19719 -9.2323155 -17.507744 -19.553559 9.3643565 -235.19719 0 1544500 -235.19741 -235.19741 7.6356725 11.281731 12.203059 -0.57777181 -235.19741 0 1544600 -235.19758 -235.19758 -14.303988 -12.974161 -12.879394 -17.058408 -235.19758 0 1544700 -235.1977 -235.1977 -6.1717661 -11.727605 -13.114912 6.3272191 -235.1977 0 1544800 -235.19839 -235.19839 8.1816851 3.494193 2.7611768 18.289685 -235.19839 0 1544900 -235.1988 -235.1988 27.846055 38.071935 46.09244 -0.62621057 -235.1988 0 1545000 -235.19888 -235.19888 -1.0815415 -0.63571257 -1.3220741 -1.2868377 -235.19888 0 1545100 -235.19888 -235.19888 1.0824399 1.9054846 1.3712027 -0.029367615 -235.19888 0 1545200 -235.19981 -235.19981 -12.141708 -21.500695 -23.262079 8.3376498 -235.19981 0 1545300 -235.20006 -235.20006 7.0027551 10.678531 11.785714 -1.4559796 -235.20006 0 1545400 -235.2002 -235.2002 -13.133142 -11.805161 -11.631135 -15.963129 -235.2002 0 1545500 -235.20031 -235.20031 -5.8514015 -11.132684 -12.675789 6.2542679 -235.20031 0 1545600 -235.20041 -235.20041 5.7650268 8.6494944 9.5506631 -0.90507701 -235.20041 0 1545700 -235.20052 -235.20052 -12.706844 -11.453529 -11.277631 -15.389372 -235.20052 0 1545800 -235.20063 -235.20063 -5.9454821 -11.292227 -12.860396 6.3161769 -235.20063 0 1545900 -235.20074 -235.20074 5.8289023 8.7355911 9.625814 -0.87469832 -235.20074 0 1546000 -235.20085 -235.20085 -12.732418 -11.484848 -11.299815 -15.412589 -235.20085 0 1546100 -235.20096 -235.20096 -5.8874752 -11.228052 -12.759834 6.3254601 -235.20096 0 1546200 -235.20107 -235.20107 5.7649305 8.6469059 9.5073056 -0.85942009 -235.20107 0 1546300 -235.20118 -235.20118 -12.536278 -11.32522 -11.158327 -15.125287 -235.20118 0 1546400 -235.20128 -235.20128 -5.8194992 -11.096478 -12.587577 6.2255577 -235.20128 0 1546500 -235.20139 -235.20139 5.6783713 8.4872974 9.3233835 -0.77556698 -235.20139 0 1546600 -235.20149 -235.20149 -12.280219 -11.106967 -10.943668 -14.790023 -235.20149 0 1546700 -235.20159 -235.20159 -5.7839546 -10.985521 -12.473792 6.1074492 -235.20159 0 1546800 -235.20169 -235.20169 5.6400199 8.3588828 9.1907378 -0.62956093 -235.20169 0 1546900 -235.2018 -235.2018 -12.137269 -11.002509 -10.833155 -14.576144 -235.2018 0 1547000 -235.2019 -235.2019 -5.8009834 -10.97437 -12.50727 6.0786899 -235.2019 0 1547100 -235.202 -235.202 5.6836977 8.3625111 9.2110549 -0.52247291 -235.202 0 1547200 -235.2021 -235.2021 -12.167118 -11.040064 -10.858648 -14.602641 -235.2021 0 1547300 -235.2022 -235.2022 -5.8943199 -11.117804 -12.720368 6.1552123 -235.2022 0 1547400 -235.2023 -235.2023 5.8248912 8.5157201 9.3965888 -0.43763542 -235.2023 0 1547500 -235.20241 -235.20241 -12.41705 -11.274856 -11.076662 -14.899632 -235.20241 0 1547600 -235.20251 -235.20251 -6.0667376 -11.4192 -13.118826 6.3378141 -235.20251 0 1547700 -235.20262 -235.20262 6.0494112 8.7939329 9.7244032 -0.37010239 -235.20262 0 1547800 -235.20273 -235.20273 -12.814043 -11.643685 -11.424149 -15.374296 -235.20273 0 1547900 -235.20285 -235.20285 -6.3057777 -11.83705 -13.656902 6.5766191 -235.20285 0 1548000 -235.20296 -235.20296 6.2969097 9.1153908 10.103375 -0.32803652 -235.20296 0 1548100 -235.20308 -235.20308 -13.194869 -11.9933 -11.750015 -15.841291 -235.20308 0 1548200 -235.2032 -235.2032 -6.5006068 -12.1747 -14.107324 6.7802036 -235.2032 0 1548300 -235.20333 -235.20333 6.5149101 9.3692496 10.405867 -0.23038642 -235.20333 0 1548400 -235.20345 -235.20345 -13.463985 -12.252013 -11.987392 -16.152551 -235.20345 0 1548500 -235.20358 -235.20358 -6.6121978 -12.358562 -14.388585 6.9105537 -235.20358 0 1548600 -235.2037 -235.2037 6.606946 9.4562287 10.527667 -0.16305744 -235.2037 0 1548700 -235.20383 -235.20383 -13.417209 -12.218249 -11.938578 -16.094799 -235.20383 0 1548800 -235.20396 -235.20396 -6.5698734 -12.252526 -14.324769 6.8676751 -235.20396 0 1548900 -235.20408 -235.20408 6.5155586 9.2871181 10.361597 -0.10203864 -235.20408 0 1549000 -235.2042 -235.2042 -12.981602 -11.82569 -11.539645 -15.579469 -235.2042 0 1549068 -235.20428 -235.20428 6.3762338 9.0626377 10.120758 -0.054694659 -235.20428 0 Loop time of 4.01827 on 1 procs for 5001 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.182250734 -235.204275663 -235.204276333 Force two-norm initial, final = 1.5722 0.0359435 Force max component initial, final = 1.40444 0.0217366 Final line search alpha, max atom move = 0.320924 0.0069758 Iterations, force evaluations = 5001 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4175 | 1.4175 | 1.4175 | 0.0 | 35.28 Neigh | 1.9174 | 1.9174 | 1.9174 | 0.0 | 47.72 Comm | 0.30099 | 0.30099 | 0.30099 | 0.0 | 7.49 Output | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.02 Modify | 0.0044243 | 0.0044243 | 0.0044243 | 0.0 | 0.11 Other | | 0.3771 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5859 Ave neighs/atom = 50.5086 Neighbor list builds = 7904 Dangerous builds = 7095 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549068 -235.17465 -235.17465 325.11552 209.21408 245.55206 520.5804 -235.17465 0 1549100 -235.18177 -235.18177 -20.004408 -34.490168 -38.230136 12.707079 -235.18177 0 1549200 -235.18267 -235.18267 17.576884 25.764848 27.610858 -0.64505415 -235.18267 0 1549300 -235.18355 -235.18355 -35.026543 -31.710156 -31.39915 -41.970324 -235.18355 0 1549400 -235.18441 -235.18441 -16.521334 -32.121741 -35.559672 18.117413 -235.18441 0 1549500 -235.18525 -235.18525 16.700286 24.748665 26.522958 -1.1707653 -235.18525 0 1549600 -235.18607 -235.18607 -33.342868 -30.121787 -29.858324 -40.048492 -235.18607 0 1549700 -235.18682 -235.18682 -15.085248 -29.494308 -32.605883 16.844446 -235.18682 0 1549800 -235.18753 -235.18753 15.033686 22.48556 24.125058 -1.5095604 -235.18753 0 1549900 -235.18821 -235.18821 -30.523374 -27.485308 -27.23242 -36.852393 -235.18821 0 1550000 -235.18885 -235.18885 -13.828768 -27.143267 -30.029972 15.686935 -235.18885 0 1550100 -235.18948 -235.18948 14.311444 21.557015 23.160878 -1.7835613 -235.18948 0 1550200 -235.19011 -235.19011 -30.023737 -26.97598 -26.713034 -36.382197 -235.19011 0 1550300 -235.19074 -235.19074 -13.592505 -26.721905 -29.610905 15.555297 -235.19074 0 1550400 -235.19135 -235.19135 14.021393 21.066871 22.674519 -1.6772116 -235.19135 0 1550500 -235.19194 -235.19194 -28.209442 -25.349653 -25.088656 -34.190018 -235.19194 0 1550600 -235.19246 -235.19246 -12.140569 -23.847506 -26.474279 13.900079 -235.19246 0 1550700 -235.19291 -235.19291 11.556533 17.344573 18.716169 -1.3911429 -235.19291 0 1550800 -235.19329 -235.19329 -21.663357 -19.484628 -19.274613 -26.230829 -235.19329 0 1550900 -235.19358 -235.19358 -8.6517258 -16.971945 -18.911786 9.928553 -235.19358 0 1551000 -235.19379 -235.19379 7.7164956 11.61205 12.579362 -1.041925 -235.19379 0 1551100 -235.19396 -235.19396 -14.082072 -12.660616 -12.517122 -17.068478 -235.19396 0 1551200 -235.19407 -235.19407 -5.4970651 -10.75136 -12.015868 6.2760324 -235.19407 0 1551300 -235.19416 -235.19416 4.7917381 7.2375959 7.8560807 -0.71846233 -235.19416 0 1551400 -235.19422 -235.19422 -8.8106415 -7.9182935 -7.8285643 -10.685067 -235.19422 0 1551500 -235.19427 -235.19427 -3.419785 -6.704864 -7.4931019 3.9386109 -235.19427 0 1551600 -235.1943 -235.1943 2.9990585 4.5553325 4.9472571 -0.50541405 -235.1943 0 1551700 -235.19433 -235.19433 -5.5436627 -4.9482776 -4.8845351 -6.7981752 -235.19433 0 1551800 -235.19435 -235.19435 -2.0049792 -4.0292794 -4.512852 2.5271936 -235.19435 0 1551900 -235.19436 -235.19436 2.4505628 3.4851333 3.7504232 0.11613183 -235.19436 0 1552000 -235.19437 -235.19437 -3.5300957 -3.0137329 -2.9426281 -4.6339261 -235.19437 0 1552100 -235.19438 -235.19438 -1.478651 -2.9707959 -3.3269184 1.8617613 -235.19438 0 1552200 -235.19439 -235.19439 2.8634205 3.4710357 3.6446173 1.4746085 -235.19439 0 1552300 -235.19445 -235.19445 2.4303117 3.2491529 3.4632697 0.57851247 -235.19445 0 1552400 -235.19446 -235.19446 -2.8463508 -2.2679692 -2.1757711 -4.0953121 -235.19446 0 1552500 -235.19447 -235.19447 -1.2999876 -2.4904555 -2.7730513 1.3635439 -235.19447 0 1552600 -235.19451 -235.19451 -1.3752698 -3.682569 -1.8249702 1.3817299 -235.19451 0 1552700 -235.19453 -235.19453 -4.958889 -3.5688211 -6.1245185 -5.1833275 -235.19453 0 1552800 -235.19454 -235.19454 -1.6300233 -1.1228773 -1.7441612 -2.0230313 -235.19454 0 1552900 -235.19454 -235.19454 0.027909751 0.044949245 0.022845763 0.015934245 -235.19454 0 1553000 -235.19454 -235.19454 0.012262458 0.0039960783 0.012695559 0.020095736 -235.19454 0 1553100 -235.19454 -235.19454 0.029282348 0.034235561 0.0035582934 0.050053189 -235.19454 0 1553200 -235.19454 -235.19454 0.011647144 0.0094789422 0.020572664 0.0048898267 -235.19454 0 1553204 -235.19454 -235.19454 0.0093023149 0.014754773 -0.00619878 0.019350951 -235.19454 0 Loop time of 3.08014 on 1 procs for 4136 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.174648667 -235.194535737 -235.194535737 Force two-norm initial, final = 1.32595 5.69632e-05 Force max component initial, final = 1.11754 4.15701e-05 Final line search alpha, max atom move = 1 4.15701e-05 Iterations, force evaluations = 4136 8272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.216 | 1.216 | 1.216 | 0.0 | 39.48 Neigh | 1.3521 | 1.3521 | 1.3521 | 0.0 | 43.90 Comm | 0.25716 | 0.25716 | 0.25716 | 0.0 | 8.35 Output | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.02 Modify | 0.0036204 | 0.0036204 | 0.0036204 | 0.0 | 0.12 Other | | 0.2505 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 5888 Dangerous builds = 5274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553204 -235.19453 -235.19453 -0.47591258 -0.35844303 -0.44491552 -0.62437918 -235.19453 0 1553300 -235.19453 -235.19453 -0.0012227453 -0.0017010966 -0.0013439402 -0.00062319896 -235.19453 0 1553367 -235.19453 -235.19453 0.00018191075 0.0010846196 -8.4914363e-05 -0.000453973 -235.19453 0 Loop time of 0.0844541 on 1 procs for 163 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194527963 -235.194527971 -235.194527971 Force two-norm initial, final = 0.001825 3.93711e-06 Force max component initial, final = 0.0013409 2.3293e-06 Final line search alpha, max atom move = 1 2.3293e-06 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044749 | 0.044749 | 0.044749 | 0.0 | 52.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041986 | 0.0041986 | 0.0041986 | 0.0 | 4.97 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.15 Other | | 0.03537 | | | 41.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553367 -235.19336 -235.19336 274.2424 192.36857 229.89391 400.46472 -235.19336 0 1553400 -235.19557 -235.19557 -13.010274 -11.974515 -11.991091 -15.065214 -235.19557 0 1553500 -235.19567 -235.19567 -4.6365662 -9.3090845 -9.9443467 5.3437326 -235.19567 0 1553600 -235.19573 -235.19573 3.8160751 5.8864284 6.1698965 -0.60809953 -235.19573 0 1553700 -235.19577 -235.19577 -6.9679966 -6.2730229 -6.2416822 -8.3892849 -235.19577 0 1553800 -235.19597 -235.19597 -5.6071964 -7.1963474 -5.7302047 -3.895037 -235.19597 0 1553900 -235.196 -235.196 -8.0379337 -5.5533813 -5.3048263 -13.255593 -235.196 0 1554000 -235.19601 -235.19601 0.20797244 -0.32794961 -1.7752943 2.7271612 -235.19601 0 1554100 -235.19601 -235.19601 0.058351057 0.047800758 0.099300202 0.027952211 -235.19601 0 1554200 -235.19601 -235.19601 0.033501435 0.034961728 0.035083638 0.030458939 -235.19601 0 1554284 -235.19601 -235.19601 -3.2291567e-05 0.00043563192 -0.0019693546 0.001436848 -235.19601 0 Loop time of 0.759767 on 1 procs for 917 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193362218 -235.196014645 -235.196014645 Force two-norm initial, final = 1.07957 9.06605e-06 Force max component initial, final = 0.860029 4.23036e-06 Final line search alpha, max atom move = 1 4.23036e-06 Iterations, force evaluations = 917 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35864 | 0.35864 | 0.35864 | 0.0 | 47.20 Neigh | 0.27674 | 0.27674 | 0.27674 | 0.0 | 36.42 Comm | 0.0352 | 0.0352 | 0.0352 | 0.0 | 4.63 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.10 Other | | 0.08826 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 834 Dangerous builds = 723 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554284 -235.19626 -235.19626 281.86559 211.38405 236.38491 397.8278 -235.19626 0 1554300 -235.19825 -235.19825 -0.763064 -24.487723 -7.6956014 29.894133 -235.19825 0 1554400 -235.1985 -235.1985 -4.3302633 -3.7610462 -3.7425349 -5.487209 -235.1985 0 1554500 -235.19851 -235.19851 -1.8024537 -3.7240599 -3.8603355 2.1770344 -235.19851 0 1554600 -235.19853 -235.19853 2.5442343 3.4635935 3.5348022 0.6343071 -235.19853 0 1554700 -235.19863 -235.19863 1.4346669 -1.7586572 -1.9611278 8.0237856 -235.19863 0 1554800 -235.19867 -235.19867 0.19146906 0.18339982 0.086700421 0.30430694 -235.19867 0 1554900 -235.19867 -235.19867 0.10711445 0.025057718 0.13487071 0.16141493 -235.19867 0 1555000 -235.19867 -235.19867 -0.15092017 -0.16805922 -0.11279722 -0.17190407 -235.19867 0 1555100 -235.19867 -235.19867 -0.0037521455 -0.015452894 0.0099022702 -0.0057058125 -235.19867 0 1555200 -235.19867 -235.19867 -0.0039807481 -0.0059027268 -0.0009719828 -0.0050675348 -235.19867 0 1555300 -235.19867 -235.19867 -0.002752083 -0.00055186956 -0.0033317823 -0.0043725971 -235.19867 0 1555400 -235.19867 -235.19867 0.011183638 0.0053170519 0.016418706 0.011815156 -235.19867 0 1555500 -235.19867 -235.19867 0.00092969778 0.0024162359 -0.001020087 0.0013929445 -235.19867 0 1555596 -235.19867 -235.19867 0.00034115768 0.00047914157 0.00025070321 0.00029362825 -235.19867 0 Loop time of 0.596189 on 1 procs for 1312 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19626179 -235.19866669 -235.19866669 Force two-norm initial, final = 1.09789 1.37825e-06 Force max component initial, final = 0.854678 1.02979e-06 Final line search alpha, max atom move = 1 1.02979e-06 Iterations, force evaluations = 1312 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35771 | 0.35771 | 0.35771 | 0.0 | 60.00 Neigh | 0.13958 | 0.13958 | 0.13958 | 0.0 | 23.41 Comm | 0.031737 | 0.031737 | 0.031737 | 0.0 | 5.32 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.04 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.19 Other | | 0.06577 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 675 Dangerous builds = 591 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555596 -235.19988 -235.19988 269.11354 210.23526 225.90822 371.19715 -235.19988 0 1555600 -235.2012 -235.2012 -63.109153 13.879617 -160.63079 -42.576287 -235.2012 0 1555700 -235.20151 -235.20151 5.5110988 8.6402685 8.7481871 -0.85515934 -235.20151 0 1555800 -235.20159 -235.20159 -9.0190777 -8.1310377 -8.1226768 -10.803519 -235.20159 0 1555900 -235.20164 -235.20164 -3.1344492 -6.6610852 -6.7793256 4.0370631 -235.20164 0 1556000 -235.2018 -235.2018 -1.5129251 -1.9135634 -1.9293712 -0.69584075 -235.2018 0 1556100 -235.20184 -235.20184 -3.308094 -0.56739696 -2.0667178 -7.2901671 -235.20184 0 1556200 -235.20185 -235.20185 -0.44319636 -1.424123 2.2758963 -2.1813624 -235.20185 0 1556300 -235.20185 -235.20185 0.17571115 0.27472668 0.0051741117 0.24723265 -235.20185 0 1556400 -235.20185 -235.20185 0.44256173 0.39255081 0.39285785 0.54227652 -235.20185 0 1556500 -235.20185 -235.20185 0.0030656932 0.0080962035 -0.0060369269 0.0071378028 -235.20185 0 1556600 -235.20185 -235.20185 0.0033613116 0.0045933945 0.0040299037 0.0014606367 -235.20185 0 1556700 -235.20185 -235.20185 0.0011482798 0.0006776651 0.0024177065 0.00034946788 -235.20185 0 1556781 -235.20185 -235.20185 -6.1049981e-05 -0.00014726719 -0.00011138871 7.5505953e-05 -235.20185 0 Loop time of 0.543689 on 1 procs for 1185 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199884215 -235.201853078 -235.201853078 Force two-norm initial, final = 1.0418 1.03911e-06 Force max component initial, final = 0.797757 3.16604e-07 Final line search alpha, max atom move = 1 3.16604e-07 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28595 | 0.28595 | 0.28595 | 0.0 | 52.59 Neigh | 0.16165 | 0.16165 | 0.16165 | 0.0 | 29.73 Comm | 0.032643 | 0.032643 | 0.032643 | 0.0 | 6.00 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.04 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.19 Other | | 0.06222 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 756 Dangerous builds = 656 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556781 -235.20364 -235.20364 237.94753 191.01445 200.25838 322.56975 -235.20364 0 1556800 -235.20456 -235.20456 -23.532281 -21.306952 -21.294695 -27.995197 -235.20456 0 1556900 -235.20477 -235.20477 -5.6711582 -12.002728 -12.077771 7.0670237 -235.20477 0 1557000 -235.20485 -235.20485 4.0855332 6.4654163 6.491928 -0.70074463 -235.20485 0 1557100 -235.20489 -235.20489 -6.7221425 -6.0597477 -6.0581701 -8.0485098 -235.20489 0 1557200 -235.20492 -235.20492 -2.2029326 -4.8575822 -4.8857943 3.1345787 -235.20492 0 1557300 -235.20494 -235.20494 2.5256211 3.8010854 3.8151528 -0.039374842 -235.20494 0 1557400 -235.20495 -235.20495 -3.7638219 -3.2254962 -3.2231443 -4.8428252 -235.20495 0 1557500 -235.20496 -235.20496 -1.5297669 -3.3125169 -3.3308827 2.054099 -235.20496 0 1557600 -235.20497 -235.20497 2.9568763 3.6603244 3.6691045 1.5412 -235.20497 0 1557700 -235.20498 -235.20498 -2.8686277 -2.1387941 -2.1340521 -4.3330367 -235.20498 0 1557800 -235.20504 -235.20504 0.8434928 0.35550881 0.351258 1.8237116 -235.20504 0 1557900 -235.20506 -235.20506 0.82744139 0.91040254 0.65345173 0.9184699 -235.20506 0 1558000 -235.20506 -235.20506 -0.010859361 -0.0043694244 -0.0014012597 -0.026807399 -235.20506 0 1558100 -235.20506 -235.20506 0.13440338 -0.0080559565 0.14911157 0.26215452 -235.20506 0 1558200 -235.20506 -235.20506 0.059470995 0.058101792 0.060255684 0.060055508 -235.20506 0 1558300 -235.20506 -235.20506 0.0060478881 -0.01780106 -0.00015883597 0.03610356 -235.20506 0 1558400 -235.20506 -235.20506 0.0011895335 -0.00011734576 0.0024239659 0.0012619805 -235.20506 0 1558500 -235.20506 -235.20506 0.0004948834 0.00046247218 -7.6032607e-05 0.0010982106 -235.20506 0 1558599 -235.20506 -235.20506 2.8568765e-06 5.7083946e-06 6.4438008e-06 -3.5815658e-06 -235.20506 0 Loop time of 1.28597 on 1 procs for 1818 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.203640126 -235.205057477 -235.205057477 Force two-norm initial, final = 0.917382 1.12759e-07 Force max component initial, final = 0.693487 1.99589e-08 Final line search alpha, max atom move = 0.5 9.97946e-09 Iterations, force evaluations = 1818 3634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56815 | 0.56815 | 0.56815 | 0.0 | 44.18 Neigh | 0.5057 | 0.5057 | 0.5057 | 0.0 | 39.32 Comm | 0.079391 | 0.079391 | 0.079391 | 0.0 | 6.17 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.02 Modify | 0.0015967 | 0.0015967 | 0.0015967 | 0.0 | 0.12 Other | | 0.1308 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1735 Dangerous builds = 1580 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558599 -235.20703 -235.20703 190.73019 156.32876 161.41328 254.44854 -235.20703 0 1558600 -235.20714 -235.20714 4.5707752 -24.836862 -20.228457 58.777645 -235.20714 0 1558700 -235.20763 -235.20763 -16.333096 -20.385247 -20.38057 -8.2334703 -235.20763 0 1558800 -235.20772 -235.20772 -4.552971 -1.4173199 -1.4199509 -10.821642 -235.20772 0 1558900 -235.20776 -235.20776 4.5927564 2.4997276 2.5018712 8.7766704 -235.20776 0 1559000 -235.20779 -235.20779 2.5146144 3.7273909 3.7253348 0.091117473 -235.20779 0 1559100 -235.2078 -235.2078 -3.3770335 -2.8390744 -2.8394363 -4.4525899 -235.2078 0 1559200 -235.20781 -235.20781 -1.4479592 -3.0181329 -3.0152414 1.6894966 -235.20781 0 1559300 -235.20782 -235.20782 3.0742325 3.6871541 3.6858021 1.8497412 -235.20782 0 1559400 -235.20787 -235.20787 -0.21171952 -0.570401 -0.43618109 0.37142354 -235.20787 0 1559500 -235.20788 -235.20788 0.42492788 0.62319025 0.38590561 0.26568779 -235.20788 0 1559600 -235.20788 -235.20788 -0.0021110187 -0.031062485 -0.010817021 0.035546449 -235.20788 0 1559700 -235.20788 -235.20788 -0.0073286496 0.013554273 -0.038351017 0.0028107952 -235.20788 0 1559800 -235.20788 -235.20788 -0.0075188916 -0.0055991365 -0.0060427224 -0.010914816 -235.20788 0 1559900 -235.20788 -235.20788 -0.0018951215 -0.0017553026 -0.0026978297 -0.0012322321 -235.20788 0 1560000 -235.20788 -235.20788 -0.00016547703 -0.00021103784 -3.7281072e-05 -0.00024811218 -235.20788 0 1560056 -235.20788 -235.20788 5.0958593e-07 1.1279331e-06 2.1524109e-06 -1.7515863e-06 -235.20788 0 Loop time of 0.800535 on 1 procs for 1457 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207033322 -235.207879416 -235.207879416 Force two-norm initial, final = 0.73278 1.85531e-08 Force max component initial, final = 0.547199 4.62953e-09 Final line search alpha, max atom move = 1 4.62953e-09 Iterations, force evaluations = 1457 2914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36697 | 0.36697 | 0.36697 | 0.0 | 45.84 Neigh | 0.28608 | 0.28608 | 0.28608 | 0.0 | 35.74 Comm | 0.049074 | 0.049074 | 0.049074 | 0.0 | 6.13 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.03 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.17 Other | | 0.09682 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1311 Dangerous builds = 1197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560056 -235.20955 -235.20955 128.48145 108.40174 108.24875 168.79385 -235.20955 0 1560100 -235.20975 -235.20975 -14.184894 -13.019983 -13.013059 -16.521641 -235.20975 0 1560200 -235.20983 -235.20983 -3.3910251 -7.2644001 -7.2656098 4.3569346 -235.20983 0 1560300 -235.20986 -235.20986 2.5224008 3.8764805 3.8766855 -0.18596351 -235.20986 0 1560400 -235.20987 -235.20987 -3.2424919 -2.6922279 -2.6907141 -4.3445337 -235.20987 0 1560500 -235.20991 -235.20991 0.16787674 0.26108443 0.26363094 -0.021085148 -235.20991 0 1560600 -235.20992 -235.20992 0.063178529 -0.1308757 0.27806703 0.042344257 -235.20992 0 1560700 -235.20992 -235.20992 0.021133346 0.027662121 0.014641067 0.021096852 -235.20992 0 1560800 -235.20992 -235.20992 -0.002588758 -0.0075436926 0.0016415649 -0.0018641464 -235.20992 0 1560900 -235.20992 -235.20992 -0.0018351592 -0.0028415481 0.0004780215 -0.0031419511 -235.20992 0 1561000 -235.20992 -235.20992 -1.5584028e-05 0.00020744222 -7.9526755e-05 -0.00017466755 -235.20992 0 1561100 -235.20992 -235.20992 -4.1356723e-05 -4.8499602e-05 -8.9531883e-05 1.3961315e-05 -235.20992 0 1561119 -235.20992 -235.20992 1.4098605e-08 -3.142943e-07 -1.1303607e-06 1.4869508e-06 -235.20992 0 Loop time of 0.559995 on 1 procs for 1063 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.209551339 -235.209916873 -235.209916873 Force two-norm initial, final = 0.492123 1.56937e-08 Force max component initial, final = 0.363083 3.65063e-09 Final line search alpha, max atom move = 0.5 1.82532e-09 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27711 | 0.27711 | 0.27711 | 0.0 | 49.48 Neigh | 0.18535 | 0.18535 | 0.18535 | 0.0 | 33.10 Comm | 0.03884 | 0.03884 | 0.03884 | 0.0 | 6.94 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.04 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.18 Other | | 0.05749 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 709 Dangerous builds = 644 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561119 -235.21043 -235.21043 35.696127 30.820717 29.568551 46.699112 -235.21043 0 1561200 -235.21046 -235.21046 0.022267982 -0.029408443 0.065863248 0.030349141 -235.21046 0 1561300 -235.21046 -235.21046 0.030866447 0.03450547 0.046062425 0.012031445 -235.21046 0 1561400 -235.21046 -235.21046 0.016865276 0.0034712569 0.049147058 -0.0020224867 -235.21046 0 1561500 -235.21046 -235.21046 -0.00032269997 -0.0016628336 0.0016975552 -0.0010028215 -235.21046 0 1561600 -235.21046 -235.21046 0.00029970894 0.00054554485 0.00017992646 0.00017365549 -235.21046 0 1561700 -235.21046 -235.21046 1.6031162e-09 -6.2784719e-07 1.6369731e-07 4.6895923e-07 -235.21046 0 1561800 -235.21046 -235.21046 -3.2153201e-08 -4.0819973e-08 1.3345764e-08 -6.8985395e-08 -235.21046 0 1561841 -235.21046 -235.21046 -4.2636519e-09 6.851313e-09 -8.2479449e-09 -1.1394324e-08 -235.21046 0 Loop time of 0.339008 on 1 procs for 722 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.210433853 -235.210462106 -235.210462106 Force two-norm initial, final = 0.136668 3.43129e-11 Force max component initial, final = 0.100468 2.45143e-11 Final line search alpha, max atom move = 1 2.45143e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26173 | 0.26173 | 0.26173 | 0.0 | 77.20 Neigh | 0.012585 | 0.012585 | 0.012585 | 0.0 | 3.71 Comm | 0.011389 | 0.011389 | 0.011389 | 0.0 | 3.36 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.21 Other | | 0.05247 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5808 Ave neighs/atom = 50.069 Neighbor list builds = 60 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561841 -235.20929 -235.20929 -70.831978 -61.371212 -59.007313 -92.117408 -235.20929 0 1561900 -235.20939 -235.20939 -3.2750121 -3.7554157 -1.0916625 -4.977958 -235.20939 0 1562000 -235.2094 -235.2094 -0.063128403 -0.041036641 -0.0079434516 -0.14040512 -235.2094 0 1562100 -235.2094 -235.2094 -0.067499205 -0.054636169 -0.044646611 -0.10321484 -235.2094 0 1562200 -235.2094 -235.2094 -0.29254827 -0.33997011 -0.27459638 -0.26307832 -235.2094 0 1562300 -235.2094 -235.2094 -0.0082396172 -0.012912367 -0.008698108 -0.0031083768 -235.2094 0 1562388 -235.2094 -235.2094 -0.0046108574 -0.005497606 -0.0039383362 -0.00439663 -235.2094 0 Loop time of 0.155083 on 1 procs for 547 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.209289018 -235.209396032 -235.209396032 Force two-norm initial, final = 0.270865 1.73843e-05 Force max component initial, final = 0.198189 1.18274e-05 Final line search alpha, max atom move = 1 1.18274e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11141 | 0.11141 | 0.11141 | 0.0 | 71.84 Neigh | 0.011745 | 0.011745 | 0.011745 | 0.0 | 7.57 Comm | 0.0080149 | 0.0080149 | 0.0080149 | 0.0 | 5.17 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.05 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.27 Other | | 0.02342 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 66 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562388 -235.20653 -235.20653 -156.03937 -131.21359 -134.20816 -202.69635 -235.20653 0 1562400 -235.20692 -235.20692 -6.4835158 -5.444319 -4.4443314 -9.5618969 -235.20692 0 1562500 -235.20695 -235.20695 -3.9710314 -7.5472734 -7.5497922 3.1839713 -235.20695 0 1562600 -235.20703 -235.20703 -0.61898782 0.82257919 -4.6324079 1.9528653 -235.20703 0 1562700 -235.20703 -235.20703 0.65186423 0.59926349 0.67754844 0.67878076 -235.20703 0 1562800 -235.20703 -235.20703 0.068727669 0.015335864 0.15223481 0.038612336 -235.20703 0 1562900 -235.20703 -235.20703 0.041439733 0.052188557 0.0011392716 0.070991368 -235.20703 0 1563000 -235.20703 -235.20703 0.03789363 0.063746284 0.046363281 0.003571325 -235.20703 0 1563100 -235.20703 -235.20703 -0.065739253 -0.10764543 -0.014954704 -0.074617626 -235.20703 0 1563200 -235.20703 -235.20703 -0.12046054 -0.14186692 -0.03736082 -0.18215388 -235.20703 0 1563300 -235.20703 -235.20703 -0.012936125 -0.0095523936 -0.012556245 -0.016699737 -235.20703 0 1563400 -235.20703 -235.20703 -0.017953753 -0.030680086 -0.013953712 -0.0092274608 -235.20703 0 1563500 -235.20703 -235.20703 -0.0029588928 -0.0031499074 -0.0024066601 -0.0033201109 -235.20703 0 1563600 -235.20703 -235.20703 -9.9728419e-06 8.203059e-05 -2.3236962e-05 -8.8712153e-05 -235.20703 0 1563700 -235.20703 -235.20703 -1.7484588e-07 -4.833908e-08 1.0957817e-06 -1.5719803e-06 -235.20703 0 1563800 -235.20703 -235.20703 -7.9509822e-09 -1.5814544e-08 -4.4247051e-09 -3.613698e-09 -235.20703 0 Loop time of 0.482379 on 1 procs for 1412 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 = -235.206529016 -235.20703371 -235.20703371 Force two-norm initial, final = 0.596299 3.81074e-11 Force max component initial, final = 0.436061 3.4017e-11 Final line search alpha, max atom move = 1 3.4017e-11 Iterations, force evaluations = 1412 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31602 | 0.31602 | 0.31602 | 0.0 | 65.51 Neigh | 0.068904 | 0.068904 | 0.068904 | 0.0 | 14.28 Comm | 0.026489 | 0.026489 | 0.026489 | 0.0 | 5.49 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.05 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.26 Other | | 0.06946 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 338 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563800 -235.20304 -235.20304 -214.74852 -177.16596 -185.2945 -281.78511 -235.20304 0 1563900 -235.20387 -235.20387 -2.0257389 -6.582352 -6.6474821 7.1526175 -235.20387 0 1564000 -235.20392 -235.20392 2.3663129 4.8838962 4.9241017 -2.7090592 -235.20392 0 1564100 -235.20394 -235.20394 -4.9538522 -4.4993611 -4.4986039 -5.8635917 -235.20394 0 1564200 -235.20402 -235.20402 -20.609209 -18.923363 -18.926125 -23.978138 -235.20402 0 1564300 -235.20405 -235.20405 -0.15034573 0.19856101 0.19999177 -0.84958996 -235.20405 0 1564400 -235.20405 -235.20405 0.0079532809 0.021845712 0.027859251 -0.025845121 -235.20405 0 1564500 -235.20405 -235.20405 0.24157099 0.26695329 0.11093725 0.34682242 -235.20405 0 1564600 -235.20405 -235.20405 -0.018051789 -0.010426799 -0.017402085 -0.026326484 -235.20405 0 1564700 -235.20405 -235.20405 -0.01104227 -0.0093483085 -0.017170267 -0.0066082333 -235.20405 0 1564800 -235.20405 -235.20405 -0.010942755 -0.0095980812 -0.021097368 -0.0021328161 -235.20405 0 1564895 -235.20405 -235.20405 0.015200179 0.019967142 0.0097877445 0.015845651 -235.20405 0 Loop time of 1.039 on 1 procs for 1095 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203037952 -235.204051208 -235.204051208 Force two-norm initial, final = 0.822199 6.05986e-05 Force max component initial, final = 0.60609 4.29379e-05 Final line search alpha, max atom move = 1 4.29379e-05 Iterations, force evaluations = 1095 2189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51978 | 0.51978 | 0.51978 | 0.0 | 50.03 Neigh | 0.3316 | 0.3316 | 0.3316 | 0.0 | 31.91 Comm | 0.044222 | 0.044222 | 0.044222 | 0.0 | 4.26 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.09 Other | | 0.1423 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 798 Dangerous builds = 759 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564895 -235.19926 -235.19926 -255.65996 -206.48686 -221.48948 -339.00355 -235.19926 0 1564900 -235.19952 -235.19952 40.753635 37.711829 38.40027 46.148806 -235.19952 0 1565000 -235.20037 -235.20037 -23.114776 -29.573168 -29.884082 -9.8870788 -235.20037 0 1565100 -235.20055 -235.20055 -7.5158869 -3.0516564 -2.8942449 -16.601759 -235.20055 0 1565200 -235.20061 -235.20061 7.2845709 5.3271491 5.2749197 11.251644 -235.20061 0 1565300 -235.20065 -235.20065 -6.2796163 -7.8285475 -7.907502 -3.1027994 -235.20065 0 1565400 -235.20067 -235.20067 -2.6720134 -0.78294778 -0.71387783 -6.5192145 -235.20067 0 1565500 -235.20068 -235.20068 3.3461199 2.0090086 1.9661532 6.0631981 -235.20068 0 1565600 -235.20072 -235.20072 -0.037111392 -16.763879 -17.440069 34.092614 -235.20072 0 1565700 -235.2008 -235.2008 0.4898199 1.0173751 1.1587957 -0.70671102 -235.2008 0 1565800 -235.2008 -235.2008 0.10634757 0.11517062 0.10206497 0.10180711 -235.2008 0 1565900 -235.2008 -235.2008 0.0042290892 0.028268822 -0.0060497307 -0.0095318241 -235.2008 0 1566000 -235.2008 -235.2008 0.030882152 0.013699101 0.033091893 0.045855462 -235.2008 0 1566100 -235.2008 -235.2008 0.024056798 0.034728409 0.015378487 0.022063498 -235.2008 0 1566200 -235.2008 -235.2008 0.02622293 0.033293701 0.013995276 0.031379813 -235.2008 0 1566300 -235.2008 -235.2008 -0.00026799079 -0.01894401 0.0018940636 0.016245974 -235.2008 0 1566400 -235.2008 -235.2008 3.7081539e-07 0.00017475809 -4.8480978e-05 -0.00012516467 -235.2008 0 1566419 -235.2008 -235.2008 1.2816216e-05 0.00019830143 6.2751166e-05 -0.00022260395 -235.2008 0 Loop time of 1.25541 on 1 procs for 1524 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19925551 -235.200803859 -235.200803859 Force two-norm initial, final = 0.980864 1.15953e-06 Force max component initial, final = 0.728971 4.78606e-07 Final line search alpha, max atom move = 1 4.78606e-07 Iterations, force evaluations = 1524 3048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61375 | 0.61375 | 0.61375 | 0.0 | 48.89 Neigh | 0.43043 | 0.43043 | 0.43043 | 0.0 | 34.29 Comm | 0.072563 | 0.072563 | 0.072563 | 0.0 | 5.78 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.02 Modify | 0.0077538 | 0.0077538 | 0.0077538 | 0.0 | 0.62 Other | | 0.1306 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1428 Dangerous builds = 1359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566419 -235.19573 -235.19573 -276.04528 -215.6319 -240.98845 -371.51549 -235.19573 0 1566500 -235.19692 -235.19692 -34.801751 -44.104244 -45.046735 -15.254273 -235.19692 0 1566600 -235.19732 -235.19732 -10.215364 -4.6242711 -4.2110004 -21.810819 -235.19732 0 1566700 -235.19745 -235.19745 9.7443231 7.9653055 7.8846536 13.38301 -235.19745 0 1566800 -235.1975 -235.1975 -8.010921 -9.992954 -10.198576 -3.8412334 -235.1975 0 1566900 -235.19753 -235.19753 -3.5651389 -1.3084073 -1.1374036 -8.2496056 -235.19753 0 1567000 -235.19756 -235.19756 4.0669515 2.5670706 2.4678712 7.1659126 -235.19756 0 1567100 -235.19758 -235.19758 -4.8085648 -5.9120971 -6.0294391 -2.4841583 -235.19758 0 1567200 -235.19765 -235.19765 2.8849302 1.8277405 1.7513393 5.0757109 -235.19765 0 1567300 -235.19766 -235.19766 -2.1020097 -2.7637454 -2.8327017 -0.70958205 -235.19766 0 1567400 -235.19771 -235.19771 -2.8472199 -2.5305551 -2.5208742 -3.4902303 -235.19771 0 1567500 -235.19773 -235.19773 0.1531668 0.19549566 -0.10154216 0.36554691 -235.19773 0 1567600 -235.19773 -235.19773 -0.11198942 -0.54153768 0.23130057 -0.025731155 -235.19773 0 1567700 -235.19773 -235.19773 -0.039144144 0.029548415 -0.02227252 -0.12470833 -235.19773 0 1567800 -235.19773 -235.19773 -0.067205195 -0.0091091226 -0.057436094 -0.13507037 -235.19773 0 1567900 -235.19773 -235.19773 -0.0064148562 0.00086664665 -0.020309024 0.00019780889 -235.19773 0 1568000 -235.19773 -235.19773 -0.0054872935 0.011902939 -0.012081966 -0.016282854 -235.19773 0 1568100 -235.19773 -235.19773 -0.00038307176 -0.0012650846 -0.00013261066 0.00024848001 -235.19773 0 1568200 -235.19773 -235.19773 -0.00015147681 0.00016704574 -0.00096586241 0.00034438622 -235.19773 0 1568300 -235.19773 -235.19773 5.6839087e-05 -0.00062984117 0.00030918055 0.00049117788 -235.19773 0 1568324 -235.19773 -235.19773 4.4891593e-06 -7.9298453e-05 0.0001896372 -9.6871273e-05 -235.19773 0 Loop time of 1.60123 on 1 procs for 1905 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195729075 -235.197727093 -235.197727093 Force two-norm initial, final = 1.0626 5.00716e-07 Force max component initial, final = 0.79863 4.0756e-07 Final line search alpha, max atom move = 1 4.0756e-07 Iterations, force evaluations = 1905 3809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64421 | 0.64421 | 0.64421 | 0.0 | 40.23 Neigh | 0.64722 | 0.64722 | 0.64722 | 0.0 | 40.42 Comm | 0.12921 | 0.12921 | 0.12921 | 0.0 | 8.07 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.02 Modify | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 0.11 Other | | 0.1784 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1839 Dangerous builds = 1740 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568324 -235.19309 -235.19309 -274.53808 -202.77506 -242.31333 -378.52585 -235.19309 0 1568400 -235.19433 -235.19433 -9.1085952 -23.869623 -26.148208 22.692046 -235.19433 0 1568500 -235.19485 -235.19485 4.8863255 10.389871 11.321432 -7.0523266 -235.19485 0 1568600 -235.19503 -235.19503 -8.5191204 -7.5148766 -7.4301244 -10.61236 -235.19503 0 1568700 -235.1951 -235.1951 -4.1939992 -7.6887952 -8.2577715 3.3645691 -235.1951 0 1568800 -235.19514 -235.19514 3.0791613 4.9219492 5.2438845 -0.92835 -235.19514 0 1568900 -235.19517 -235.19517 -5.8339728 -5.1653019 -5.1143874 -7.2222291 -235.19517 0 1569000 -235.19519 -235.19519 -1.9909615 -4.194804 -4.5495775 2.7714971 -235.19519 0 1569100 -235.19534 -235.19534 1.9840791 0.86618628 -1.90341 6.989461 -235.19534 0 1569200 -235.19537 -235.19537 0.90524888 1.496667 0.77300782 0.44607177 -235.19537 0 1569300 -235.19538 -235.19538 -0.37003314 0.15026289 -0.35447377 -0.90588856 -235.19538 0 1569400 -235.19538 -235.19538 -0.0038934848 0.0073963664 -0.085574289 0.066497468 -235.19538 0 1569500 -235.19538 -235.19538 -0.01540137 -0.036624926 -0.0055879556 -0.0039912277 -235.19538 0 1569513 -235.19538 -235.19538 0.016763613 0.01344091 0.021877778 0.014972151 -235.19538 0 Loop time of 0.94724 on 1 procs for 1189 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193089679 -235.195376214 -235.195376214 Force two-norm initial, final = 1.06355 6.66953e-05 Force max component initial, final = 0.813413 4.70018e-05 Final line search alpha, max atom move = 1 4.70018e-05 Iterations, force evaluations = 1189 2377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34952 | 0.34952 | 0.34952 | 0.0 | 36.90 Neigh | 0.43687 | 0.43687 | 0.43687 | 0.0 | 46.12 Comm | 0.074148 | 0.074148 | 0.074148 | 0.0 | 7.83 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.12 Other | | 0.08532 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1435 Dangerous builds = 1368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569513 -235.19205 -235.19205 -250.19262 -167.00677 -223.85675 -359.71434 -235.19205 0 1569600 -235.19411 -235.19411 -10.713176 -12.995572 -13.737534 -5.4064211 -235.19411 0 1569700 -235.19417 -235.19417 -4.3461763 -1.7335532 -1.1349218 -10.170054 -235.19417 0 1569800 -235.19421 -235.19421 4.9313504 2.8952763 2.4716609 9.4271141 -235.19421 0 1569900 -235.19424 -235.19424 2.260282 4.0137351 4.4971856 -1.7300748 -235.19424 0 1570000 -235.19427 -235.19427 -5.0362779 -4.4299663 -4.352705 -6.3261624 -235.19427 0 1570100 -235.19428 -235.19428 -1.9271122 -3.8588386 -4.3691927 2.4466946 -235.19428 0 1570200 -235.1943 -235.1943 2.444008 3.4736882 3.7750867 0.083248981 -235.1943 0 1570300 -235.19431 -235.19431 -3.753352 -3.2225166 -3.1458126 -4.8917267 -235.19431 0 1570400 -235.19432 -235.19432 -1.5627861 -3.1467343 -3.5650183 2.0233943 -235.19432 0 1570500 -235.19433 -235.19433 2.6184968 3.3500937 3.5773802 0.92801647 -235.19433 0 1570600 -235.19434 -235.19434 -2.9077114 -2.3497179 -2.2539146 -4.1195016 -235.19434 0 1570700 -235.19434 -235.19434 -1.4053532 -2.7122982 -3.0593588 1.5555975 -235.19434 0 1570800 -235.19435 -235.19435 3.1549329 3.6194624 3.7872137 2.0581224 -235.19435 0 1570900 -235.19436 -235.19436 -2.650386 -1.8724446 -1.7175944 -4.3611191 -235.19436 0 1571000 -235.19445 -235.19445 5.4385929 7.2490987 7.8079254 1.2587547 -235.19445 0 1571100 -235.19447 -235.19447 3.8468634 2.2497284 2.5947389 6.6961229 -235.19447 0 1571200 -235.19447 -235.19447 -0.072957522 -0.047434212 -0.035360502 -0.13607785 -235.19447 0 1571300 -235.19447 -235.19447 -0.0044588289 -0.0086972307 -0.0042985099 -0.00038074616 -235.19447 0 1571400 -235.19447 -235.19447 -0.015272952 -0.014636366 -0.01502096 -0.016161532 -235.19447 0 1571500 -235.19447 -235.19447 -1.7037911e-06 -8.883607e-06 -4.4628235e-06 8.2350571e-06 -235.19447 0 1571567 -235.19447 -235.19447 -1.9329848e-08 -1.9941476e-08 1.571315e-07 -1.9517957e-07 -235.19447 0 Loop time of 1.71297 on 1 procs for 2054 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.192051109 -235.194467278 -235.194467278 Force two-norm initial, final = 0.982303 1.2977e-09 Force max component initial, final = 0.772705 4.19275e-10 Final line search alpha, max atom move = 0.5 2.09638e-10 Iterations, force evaluations = 2054 4106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61156 | 0.61156 | 0.61156 | 0.0 | 35.70 Neigh | 0.82979 | 0.82979 | 0.82979 | 0.0 | 48.44 Comm | 0.13028 | 0.13028 | 0.13028 | 0.0 | 7.61 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.02 Modify | 0.0019708 | 0.0019708 | 0.0019708 | 0.0 | 0.12 Other | | 0.139 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 2444 Dangerous builds = 2181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571567 -235.19686 -235.19686 -282.28374 -164.36426 -224.89162 -457.59534 -235.19686 0 1571600 -235.20352 -235.20352 -34.671634 -21.097084 -16.638483 -66.279337 -235.20352 0 1571700 -235.2062 -235.2062 -7.3824225 -8.8943614 -9.4087915 -3.8441147 -235.2062 0 1571800 -235.20623 -235.20623 -3.321192 -1.3449921 -0.87422803 -7.744356 -235.20623 0 1571900 -235.20626 -235.20626 3.9191415 2.3679024 2.0219254 7.3675966 -235.20626 0 1572000 -235.20628 -235.20628 -5.6707613 -6.7942621 -7.1748567 -3.043165 -235.20628 0 1572100 -235.2063 -235.2063 -2.9371075 -1.1459648 -0.71751135 -6.9478464 -235.2063 0 1572200 -235.20631 -235.20631 3.4932041 2.1698761 1.877038 6.4326981 -235.20631 0 1572300 -235.20633 -235.20633 -5.0439156 -6.0277008 -6.3618989 -2.7421471 -235.20633 0 1572400 -235.20635 -235.20635 -2.4451016 -0.84007785 -0.45272674 -6.0425002 -235.20635 0 1572500 -235.20636 -235.20636 3.1584418 1.9140583 1.6363016 5.9249653 -235.20636 0 1572600 -235.20638 -235.20638 -4.5585298 -5.450739 -5.7530957 -2.4717548 -235.20638 0 1572700 -235.20639 -235.20639 -2.0703629 -0.61316815 -0.25932859 -5.3385921 -235.20639 0 1572800 -235.2064 -235.2064 2.9050434 1.7350724 1.472859 5.5071987 -235.2064 0 1572900 -235.20641 -235.20641 -4.1378679 -4.9584338 -5.2353249 -2.2198449 -235.20641 0 1573000 -235.20643 -235.20643 -1.7757903 -0.44058906 -0.11473417 -4.7720477 -235.20643 0 1573100 -235.20644 -235.20644 2.736373 1.6400568 1.394488 5.1745743 -235.20644 0 1573200 -235.20645 -235.20645 -3.7162526 -4.4935167 -4.7524776 -1.9027635 -235.20645 0 1573300 -235.20646 -235.20646 -1.5361748 -0.28922447 0.016760335 -4.3360602 -235.20646 0 1573400 -235.20647 -235.20647 2.7641316 1.7724435 1.5546093 4.9653421 -235.20647 0 1573500 -235.20648 -235.20648 -3.2968655 -4.0493451 -4.2953497 -1.5459015 -235.20648 0 1573600 -235.20648 -235.20648 -1.3379449 -0.15660157 0.13488764 -3.9921207 -235.20648 0 1573700 -235.20649 -235.20649 2.677238 1.7498268 1.547412 4.7344752 -235.20649 0 1573800 -235.2065 -235.2065 -2.9346849 -3.6496072 -3.8802237 -1.2742239 -235.2065 0 1573900 -235.20651 -235.20651 -1.1467314 0.004580386 0.29085455 -3.7356291 -235.20651 0 1574000 -235.20652 -235.20652 2.511098 1.6138188 1.4166875 4.5027876 -235.20652 0 1574100 -235.20663 -235.20663 0.071151392 1.5274599 1.909133 -3.2231387 -235.20663 0 1574200 -235.20673 -235.20673 0.015538634 0.016109242 -0.11027396 0.14078062 -235.20673 0 1574300 -235.20674 -235.20674 1.3291311 2.2719797 1.0826174 0.63279627 -235.20674 0 1574400 -235.20949 -235.20949 -13.216432 -28.015905 -5.8903555 -5.7430345 -235.20949 0 1574500 -235.20987 -235.20987 10.282008 15.041425 16.707244 -0.90264552 -235.20987 0 1574600 -235.21021 -235.21021 -22.239964 -20.195551 -19.819075 -26.705266 -235.21021 0 1574700 -235.21055 -235.21055 -11.063953 -20.538986 -23.792167 11.139294 -235.21055 0 1574800 -235.21447 -235.21447 9.294051 4.9899557 2.9849934 19.907204 -235.21447 0 1574900 -235.21458 -235.21458 -11.578483 -13.935317 -15.237242 -5.5628902 -235.21458 0 1575000 -235.21465 -235.21465 -4.013657 -1.6204473 -0.46928364 -9.9512401 -235.21465 0 1575100 -235.21473 -235.21473 -4.7525716 -7.4626419 -8.8619616 2.0668886 -235.21473 0 1575200 -235.21478 -235.21478 3.9068897 5.3161028 6.0636095 0.3409568 -235.21478 0 1575300 -235.21482 -235.21482 -7.1053498 -6.5424508 -6.3387661 -8.4348324 -235.21482 0 1575400 -235.21485 -235.21485 -3.5568545 -6.3692969 -7.7972265 3.49596 -235.21485 0 1575500 -235.21488 -235.21488 3.269056 4.4492594 5.0737484 0.28416035 -235.21488 0 1575600 -235.21491 -235.21491 -5.9932315 -5.5153763 -5.3427972 -7.1215211 -235.21491 0 1575700 -235.21493 -235.21493 -2.8764664 -5.2257569 -6.4148194 3.0111771 -235.21493 0 1575800 -235.21495 -235.21495 2.8417277 3.9002995 4.4586065 0.16627704 -235.21495 0 1575900 -235.21497 -235.21497 -5.0049066 -4.5506952 -4.3796748 -6.08435 -235.21497 0 1576000 -235.21499 -235.21499 -2.2171986 -4.1564046 -5.1360575 2.6408662 -235.21499 0 1576100 -235.21501 -235.21501 2.5588686 3.5386501 4.0542436 0.083712106 -235.21501 0 1576200 -235.21502 -235.21502 -4.287671 -3.8498778 -3.6796206 -5.3335144 -235.21502 0 1576300 -235.21504 -235.21504 -1.900463 -3.5863548 -4.4378948 2.3228605 -235.21504 0 1576400 -235.21505 -235.21505 2.526225 3.3603804 3.8028601 0.41543436 -235.21505 0 1576500 -235.21506 -235.21506 -3.6783578 -3.2538422 -3.0838375 -4.6973938 -235.21506 0 1576567 -235.21507 -235.21507 -1.5668102 -0.41858747 0.13258524 -4.4144284 -235.21507 0 Loop time of 4.2466 on 1 procs for 5000 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.196863606 -235.215067925 -235.215067981 Force two-norm initial, final = 1.15956 0.0115222 Force max component initial, final = 0.982602 0.00947001 Final line search alpha, max atom move = 0.599645 0.00567864 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5774 | 1.5774 | 1.5774 | 0.0 | 37.14 Neigh | 2.0271 | 2.0271 | 2.0271 | 0.0 | 47.73 Comm | 0.29466 | 0.29466 | 0.29466 | 0.0 | 6.94 Output | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.02 Modify | 0.0043755 | 0.0043755 | 0.0043755 | 0.0 | 0.10 Other | | 0.3422 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5881 Ave neighs/atom = 50.6983 Neighbor list builds = 7862 Dangerous builds = 7043 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576567 -235.24025 -235.24025 -243.63465 -136.90644 -187.33135 -406.66617 -235.24025 0 1576600 -235.242 -235.242 -58.122204 -69.393198 -77.882182 -27.091233 -235.242 0 1576700 -235.24344 -235.24344 -16.568807 -7.5800257 -1.7352259 -40.39117 -235.24344 0 1576800 -235.24416 -235.24416 20.103006 12.228315 7.1850423 40.89566 -235.24416 0 1576900 -235.24468 -235.24468 -28.222571 -33.516425 -37.694742 -13.456546 -235.24468 0 1577000 -235.25208 -235.25208 18.27113 10.070098 5.7384178 39.004875 -235.25208 0 1577100 -235.25256 -235.25256 -25.904573 -30.710887 -33.948862 -13.053969 -235.25256 0 1577200 -235.2529 -235.2529 -9.9398129 -4.3422275 -1.4423761 -24.034835 -235.2529 0 1577300 -235.25319 -235.25319 13.138972 7.7943284 5.0812996 26.541289 -235.25319 0 1577400 -235.25343 -235.25343 -19.41239 -23.017319 -25.369724 -9.8501266 -235.25343 0 1577500 -235.25364 -235.25364 -8.1577339 -3.6087852 -1.2956806 -19.568736 -235.25364 0 1577600 -235.25382 -235.25382 10.004677 5.5229562 3.2883565 21.202718 -235.25382 0 1577700 -235.2551 -235.2551 4.4632266 2.4134078 1.4291658 9.5471062 -235.2551 0 1577800 -235.25513 -235.25513 -7.3402223 -8.7239893 -9.5727072 -3.7239704 -235.25513 0 1577900 -235.25516 -235.25516 -3.1964737 -1.4315903 -0.5641964 -7.5936343 -235.25516 0 1578000 -235.2552 -235.2552 -3.3030869 -5.5656851 -6.7998544 2.456279 -235.2552 0 1578100 -235.25522 -235.25522 2.6501004 3.8893934 4.5854147 -0.52450683 -235.25522 0 1578200 -235.25524 -235.25524 -5.5914256 -5.0110865 -4.8051991 -6.9579913 -235.25524 0 1578300 -235.25526 -235.25526 -2.4065025 -4.4249098 -5.5178124 2.7232148 -235.25526 0 1578400 -235.25528 -235.25528 2.4437034 3.6204793 4.2793484 -0.5687174 -235.25528 0 1578500 -235.2553 -235.2553 -5.0533806 -4.4925871 -4.287404 -6.3801506 -235.2553 0 1578600 -235.25532 -235.25532 -2.0764694 -3.8809067 -4.8572003 2.5086988 -235.25532 0 1578700 -235.25534 -235.25534 2.2947292 3.4216993 4.0518447 -0.58935641 -235.25534 0 1578800 -235.25535 -235.25535 -4.6522704 -4.1085571 -3.9050146 -5.9432397 -235.25535 0 1578900 -235.25537 -235.25537 -1.9513497 -3.6241328 -4.5302847 2.3003684 -235.25537 0 1579000 -235.25538 -235.25538 2.3034665 3.3275877 3.9040538 -0.32124202 -235.25538 0 1579100 -235.2554 -235.2554 -4.3268962 -3.8027753 -3.6034647 -5.5744486 -235.2554 0 1579200 -235.25541 -235.25541 -1.8931393 -3.4750795 -4.3334916 2.1291531 -235.25541 0 1579300 -235.25543 -235.25543 2.3052922 3.239526 3.7691749 -0.092824125 -235.25543 0 1579400 -235.25544 -235.25544 -4.0317384 -3.5254238 -3.3299488 -5.2398426 -235.25544 0 1579500 -235.25545 -235.25545 -1.829784 -3.3321968 -4.1485476 1.9913922 -235.25545 0 1579600 -235.25546 -235.25546 2.3007051 3.1563505 3.6447928 0.10097205 -235.25546 0 1579700 -235.25547 -235.25547 -3.7626343 -3.2729657 -3.0813654 -4.9335716 -235.25547 0 1579800 -235.25548 -235.25548 -1.7634908 -3.1950966 -3.9734284 1.8780526 -235.25548 0 1579900 -235.2555 -235.2555 2.3094441 3.0958219 3.5480194 0.28449098 -235.2555 0 1580000 -235.25551 -235.25551 -3.4706998 -2.993201 -2.8028382 -4.6160603 -235.25551 0 1580100 -235.25552 -235.25552 -1.621024 -2.9873989 -3.7291003 1.8534271 -235.25552 0 1580200 -235.25552 -235.25552 2.3640227 3.0889148 3.5096676 0.49348568 -235.25552 0 1580300 -235.25553 -235.25553 -3.1810909 -2.7137971 -2.5237244 -4.305751 -235.25553 0 1580400 -235.25554 -235.25554 -1.510651 -2.8132645 -3.5197408 1.8010522 -235.25554 0 1580500 -235.25555 -235.25555 2.441208 3.1099117 3.5024765 0.71123594 -235.25555 0 1580600 -235.25556 -235.25556 -3.0219649 -2.5386868 -2.3374139 -4.189794 -235.25556 0 1580700 -235.25557 -235.25557 -1.4673142 -2.7012506 -3.3712446 1.6705527 -235.25557 0 1580800 -235.25558 -235.25558 2.517228 3.1604794 3.5409904 0.85021409 -235.25558 0 1580900 -235.25558 -235.25558 -2.8863637 -2.3824577 -2.1679046 -4.1087287 -235.25558 0 1581000 -235.25559 -235.25559 -1.4307158 -2.5981081 -3.2329096 1.5388702 -235.25559 0 1581100 -235.2556 -235.2556 2.6737361 3.2241213 3.5587026 1.2383843 -235.2556 0 1581200 -235.25561 -235.25561 -2.7828532 -2.2469483 -2.0137137 -4.0878977 -235.25561 0 1581300 -235.25561 -235.25561 -1.4231692 -2.5217801 -3.1206983 1.3729708 -235.25561 0 1581400 -235.25562 -235.25562 2.8242879 3.2999914 3.5980147 1.5748575 -235.25562 0 1581500 -235.25563 -235.25563 -2.1492324 -1.3463352 -0.96233984 -4.139022 -235.25563 0 1581567 -235.25583 -235.25583 1.0429889 1.6424024 1.5842764 -0.097712236 -235.25583 0 Loop time of 5.86057 on 1 procs for 5000 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.240249607 -235.255825923 -235.255825956 Force two-norm initial, final = 1.0128 0.00520111 Force max component initial, final = 0.872985 0.00351862 Final line search alpha, max atom move = 1 0.00351862 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1937 | 2.1937 | 2.1937 | 0.0 | 37.43 Neigh | 2.7706 | 2.7706 | 2.7706 | 0.0 | 47.28 Comm | 0.30681 | 0.30681 | 0.30681 | 0.0 | 5.24 Output | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.02 Modify | 0.0049412 | 0.0049412 | 0.0049412 | 0.0 | 0.08 Other | | 0.5835 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 8258 Dangerous builds = 7423 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581567 -235.31316 -235.31316 -187.19345 -45.14044 -116.26197 -400.17795 -235.31316 0 1581600 -235.31516 -235.31516 -34.309093 -59.306016 -79.123574 35.502309 -235.31516 0 1581700 -235.31699 -235.31699 15.586807 21.862786 27.663657 -2.7660219 -235.31699 0 1581800 -235.3175 -235.3175 -20.00484 -18.165079 -17.175252 -24.674188 -235.3175 0 1581900 -235.31769 -235.31769 -6.8744964 -11.605648 -15.943882 6.9260412 -235.31769 0 1582000 -235.3178 -235.3178 4.940889 6.7612906 8.5688062 -0.50742988 -235.3178 0 1582100 -235.31787 -235.31787 -9.0984024 -8.2952513 -7.8438318 -11.156124 -235.31787 0 1582200 -235.31792 -235.31792 -4.0649214 -6.780377 -9.3107208 3.8963335 -235.31792 0 1582300 -235.31801 -235.31801 3.9408714 8.930645 13.451296 -10.559327 -235.31801 0 1582400 -235.31803 -235.31803 -5.3221555 -4.8248255 -4.5372496 -6.6043914 -235.31803 0 1582500 -235.31805 -235.31805 -2.2348329 -3.8648834 -5.3845711 2.5449559 -235.31805 0 1582600 -235.31807 -235.31807 2.2742079 3.1542256 4.0197368 -0.35133874 -235.31807 0 1582700 -235.31829 -235.31829 2.8702745 1.5485371 0.44836809 6.6139184 -235.31829 0 1582800 -235.31832 -235.31832 -0.082264728 -0.17768567 -0.28283198 0.21372346 -235.31832 0 1582900 -235.31833 -235.31833 -0.12721982 0.067482529 -0.16534888 -0.28379312 -235.31833 0 1583000 -235.31833 -235.31833 -0.00035634923 0.0012625646 -0.0013934734 -0.00093813894 -235.31833 0 1583100 -235.31833 -235.31833 -0.01383567 -0.015304686 -0.01387186 -0.012330465 -235.31833 0 1583200 -235.31833 -235.31833 -0.014799849 -0.014361606 -0.013717413 -0.016320527 -235.31833 0 1583300 -235.31833 -235.31833 -0.017027654 -0.013650245 -0.01851285 -0.018919866 -235.31833 0 1583400 -235.31833 -235.31833 0.0013279343 0.0040565668 -0.00037374871 0.00030098473 -235.31833 0 1583500 -235.31833 -235.31833 1.4173594e-05 -3.5712544e-05 8.8258097e-05 -1.0024771e-05 -235.31833 0 1583600 -235.31833 -235.31833 6.8007813e-06 -1.9157832e-05 -1.0065894e-05 4.962607e-05 -235.31833 0 1583700 -235.31833 -235.31833 -2.1526842e-07 -9.1792001e-06 -2.2437622e-06 1.0777157e-05 -235.31833 0 1583800 -235.31833 -235.31833 -2.5166035e-08 -2.4808409e-08 -2.369502e-08 -2.6994676e-08 -235.31833 0 1583894 -235.31833 -235.31833 -6.9043274e-09 -7.1280494e-09 -4.0342412e-09 -9.5506916e-09 -235.31833 0 Loop time of 1.85715 on 1 procs for 2327 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.31315883 -235.318333801 -235.318333801 Force two-norm initial, final = 0.91159 2.7349e-11 Force max component initial, final = 0.858079 2.04873e-11 Final line search alpha, max atom move = 1 2.04873e-11 Iterations, force evaluations = 2327 4653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95169 | 0.95169 | 0.95169 | 0.0 | 51.24 Neigh | 0.50099 | 0.50099 | 0.50099 | 0.0 | 26.98 Comm | 0.1428 | 0.1428 | 0.1428 | 0.0 | 7.69 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.02 Modify | 0.0020809 | 0.0020809 | 0.0020809 | 0.0 | 0.11 Other | | 0.2591 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1952 Dangerous builds = 1728 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583894 -235.37189 -235.37189 -129.42594 -40.748275 -59.733197 -287.79634 -235.37189 0 1583900 -235.37232 -235.37232 -34.412364 -6.3594807 12.44891 -109.32652 -235.37232 0 1584000 -235.37366 -235.37366 19.088388 12.334491 6.4245977 38.506076 -235.37366 0 1584100 -235.37397 -235.37397 -16.402302 -18.88183 -21.986947 -8.3381291 -235.37397 0 1584200 -235.37407 -235.37407 -4.9048549 -2.6855344 -0.4973602 -11.53167 -235.37407 0 1584300 -235.37413 -235.37413 5.0430352 3.1729549 1.3968202 10.55933 -235.37413 0 1584400 -235.37417 -235.37417 -7.0181671 -8.0727194 -9.421791 -3.559991 -235.37417 0 1584500 -235.37419 -235.37419 -2.6953289 -1.452603 -0.20906816 -6.4243155 -235.37419 0 1584600 -235.37421 -235.37421 15.312718 13.230817 11.556552 21.150785 -235.37421 0 1584700 -235.37437 -235.37437 0.65061426 -0.28704293 0.38622438 1.8526613 -235.37437 0 1584800 -235.37437 -235.37437 0.074327463 -0.072782349 0.069547337 0.2262174 -235.37437 0 1584900 -235.37437 -235.37437 0.020739696 -0.0056493574 0.031716376 0.036152071 -235.37437 0 1585000 -235.37437 -235.37437 0.0086890742 0.0026258545 -0.00045875347 0.023900122 -235.37437 0 1585100 -235.37437 -235.37437 -0.00019310347 0.0010559129 0.00045600127 -0.0020912245 -235.37437 0 1585170 -235.37437 -235.37437 -0.01931648 -0.011396541 -0.021283963 -0.025268937 -235.37437 0 Loop time of 1.33917 on 1 procs for 1276 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.371887337 -235.374370213 -235.374370213 Force two-norm initial, final = 0.645534 7.59206e-05 Force max component initial, final = 0.616894 5.41847e-05 Final line search alpha, max atom move = 1 5.41847e-05 Iterations, force evaluations = 1276 2551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63678 | 0.63678 | 0.63678 | 0.0 | 47.55 Neigh | 0.41748 | 0.41748 | 0.41748 | 0.0 | 31.17 Comm | 0.12531 | 0.12531 | 0.12531 | 0.0 | 9.36 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.08 Other | | 0.1582 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1272 Dangerous builds = 1131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585170 -235.41489 -235.41489 -120.68847 -82.101986 -39.141997 -240.82142 -235.41489 0 1585200 -235.4156 -235.4156 -21.351668 -11.166924 -3.8122278 -49.075853 -235.4156 0 1585300 -235.41626 -235.41626 14.111621 8.8968981 4.9825313 28.455434 -235.41626 0 1585400 -235.41644 -235.41644 -13.147042 -15.295835 -17.456622 -6.6886697 -235.41644 0 1585500 -235.41651 -235.41651 -4.1723416 -2.2260676 -0.62533047 -9.6656266 -235.41651 0 1585600 -235.41655 -235.41655 4.2452423 2.6051865 1.2866996 8.843841 -235.41655 0 1585700 -235.41657 -235.41657 -5.7420374 -6.6332308 -7.5543861 -3.0384952 -235.41657 0 1585800 -235.41659 -235.41659 -2.4533591 -1.2369107 -0.21639846 -5.9067681 -235.41659 0 1585900 -235.41667 -235.41667 -18.567362 -12.97246 -9.0063441 -33.723283 -235.41667 0 1586000 -235.41671 -235.41671 3.9889379 2.9481557 2.2332269 6.7854312 -235.41671 0 1586100 -235.41673 -235.41673 -0.17922334 -0.36751485 -0.45436979 0.28421463 -235.41673 0 1586200 -235.41673 -235.41673 -0.033738373 0.034115786 -0.050666004 -0.084664899 -235.41673 0 1586300 -235.41673 -235.41673 0.0014922856 0.026350927 -0.055111673 0.033237603 -235.41673 0 1586400 -235.41673 -235.41673 0.0054882621 0.017314211 -0.0047079722 0.0038585478 -235.41673 0 1586500 -235.41673 -235.41673 0.0084369436 0.018249058 0.0013211454 0.0057406277 -235.41673 0 1586600 -235.41673 -235.41673 -0.0037750441 0.0069477118 -0.00054941629 -0.017723428 -235.41673 0 1586695 -235.41673 -235.41673 0.0045006637 0.0033208477 0.012527221 -0.0023460781 -235.41673 0 Loop time of 0.990426 on 1 procs for 1525 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.414889057 -235.41672625 -235.41672625 Force two-norm initial, final = 0.559228 2.83477e-05 Force max component initial, final = 0.516092 2.68337e-05 Final line search alpha, max atom move = 1 2.68337e-05 Iterations, force evaluations = 1525 3049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43077 | 0.43077 | 0.43077 | 0.0 | 43.49 Neigh | 0.37159 | 0.37159 | 0.37159 | 0.0 | 37.52 Comm | 0.093658 | 0.093658 | 0.093658 | 0.0 | 9.46 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.03 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.14 Other | | 0.09279 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1324 Dangerous builds = 1173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586695 -235.44436 -235.44436 -84.012225 -67.801329 -0.99784716 -183.2375 -235.44436 0 1586700 -235.44456 -235.44456 -53.271421 -43.938913 -35.538124 -80.337225 -235.44456 0 1586800 -235.44543 -235.44543 -10.244294 -18.991491 -24.230646 12.489254 -235.44543 0 1586900 -235.44567 -235.44567 5.3645651 8.1377928 9.8915185 -1.9356162 -235.44567 0 1587000 -235.44575 -235.44575 -8.5497867 -7.7913697 -7.4274759 -10.430515 -235.44575 0 1587100 -235.44579 -235.44579 -2.6304337 -4.8617539 -6.3329302 3.303383 -235.44579 0 1587200 -235.44581 -235.44581 2.2159294 3.2954315 4.0252653 -0.6729085 -235.44581 0 1587300 -235.44582 -235.44582 -3.9488368 -3.4752689 -3.2164337 -5.1548078 -235.44582 0 1587400 -235.44584 -235.44584 0.58255742 -3.4686613 -6.1081873 11.324521 -235.44584 0 1587500 -235.44592 -235.44592 -0.46244943 -0.20623605 -0.46864635 -0.71246591 -235.44592 0 1587600 -235.44593 -235.44593 -0.77594818 -0.38893198 -2.0380758 0.099163222 -235.44593 0 1587700 -235.44593 -235.44593 -0.0017919362 -0.0024139082 -0.0014342783 -0.001527622 -235.44593 0 1587800 -235.44593 -235.44593 0.073901802 0.054969794 0.091160627 0.075574984 -235.44593 0 1587900 -235.44593 -235.44593 -0.0007577054 0.0018822788 -0.0043114638 0.00015606879 -235.44593 0 1588000 -235.44593 -235.44593 -0.00022072254 -0.0013144059 -0.0010261123 0.0016783505 -235.44593 0 1588100 -235.44593 -235.44593 -5.7713446e-06 -7.7388712e-05 0.00069609525 -0.00063602057 -235.44593 0 1588200 -235.44593 -235.44593 -4.0583781e-09 1.7903043e-07 -2.4107843e-07 4.9872868e-08 -235.44593 0 1588280 -235.44593 -235.44593 -1.8605e-08 -9.003661e-09 -1.9811471e-08 -2.6999869e-08 -235.44593 0 Loop time of 1.18636 on 1 procs for 1585 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.444362009 -235.445926447 -235.445926447 Force two-norm initial, final = 0.426323 7.44985e-11 Force max component initial, final = 0.392606 5.78693e-11 Final line search alpha, max atom move = 1 5.78693e-11 Iterations, force evaluations = 1585 3169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5155 | 0.5155 | 0.5155 | 0.0 | 43.45 Neigh | 0.46813 | 0.46813 | 0.46813 | 0.0 | 39.46 Comm | 0.099156 | 0.099156 | 0.099156 | 0.0 | 8.36 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.03 Modify | 0.0016534 | 0.0016534 | 0.0016534 | 0.0 | 0.14 Other | | 0.1016 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1260 Dangerous builds = 1117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588280 -235.46265 -235.46265 -64.441692 -54.447695 12.765156 -151.64254 -235.46265 0 1588300 -235.46416 -235.46416 63.154138 55.467403 83.519244 50.475768 -235.46416 0 1588400 -235.46422 -235.46422 4.8995756 3.1418311 2.356861 9.2000348 -235.46422 0 1588500 -235.46425 -235.46425 -5.965507 -7.0618124 -7.5961485 -3.23856 -235.46425 0 1588600 -235.46427 -235.46427 -2.563926 -1.0942908 -0.43121781 -6.1662695 -235.46427 0 1588700 -235.46428 -235.46428 2.9270192 1.9118762 1.4482491 5.4209323 -235.46428 0 1588800 -235.46429 -235.46429 -3.5850322 -4.2607697 -4.5932207 -1.9011062 -235.46429 0 1588900 -235.4643 -235.4643 -1.2664291 -0.22503166 0.25584055 -3.830096 -235.4643 0 1589000 -235.46431 -235.46431 3.6917467 3.18572 2.9600114 4.9295088 -235.46431 0 1589100 -235.46439 -235.46439 -4.272053 -3.5446693 -6.5864273 -2.6850625 -235.46439 0 1589200 -235.46439 -235.46439 0.039058341 0.030520379 0.043121779 0.043532866 -235.46439 0 1589300 -235.46439 -235.46439 0.19203433 0.1552695 0.2469502 0.17388328 -235.46439 0 1589400 -235.46439 -235.46439 -0.0057137283 0.00018214333 0.010912079 -0.028235407 -235.46439 0 1589500 -235.46439 -235.46439 -0.0080726577 -0.0088634347 -0.0058349452 -0.0095195932 -235.46439 0 1589600 -235.46439 -235.46439 -0.0046715594 -0.0059511809 -0.0087301645 0.00066666715 -235.46439 0 1589700 -235.46439 -235.46439 -0.01886634 -0.021898182 -0.017333074 -0.017367763 -235.46439 0 1589719 -235.46439 -235.46439 -0.007052745 -0.0075630867 -0.0065847744 -0.0070103738 -235.46439 0 Loop time of 1.56243 on 1 procs for 1439 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462652791 -235.46439073 -235.46439073 Force two-norm initial, final = 0.354588 2.65881e-05 Force max component initial, final = 0.324863 1.61999e-05 Final line search alpha, max atom move = 1 1.61999e-05 Iterations, force evaluations = 1439 2877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70347 | 0.70347 | 0.70347 | 0.0 | 45.02 Neigh | 0.5777 | 0.5777 | 0.5777 | 0.0 | 36.97 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 7.21 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.09 Other | | 0.1669 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1294 Dangerous builds = 1152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589719 -235.47357 -235.47357 -51.412645 -42.775675 13.963 -125.42526 -235.47357 0 1589800 -235.47522 -235.47522 -3.0008286 -6.2124134 -7.1459092 4.3558367 -235.47522 0 1589900 -235.47526 -235.47526 2.3701461 4.2392032 4.7762015 -1.9049662 -235.47526 0 1590000 -235.47529 -235.47529 -5.8524817 -5.2367681 -5.062507 -7.2581699 -235.47529 0 1590100 -235.4754 -235.4754 -3.2530839 -2.8151863 -2.6722379 -4.2718275 -235.4754 0 1590200 -235.4754 -235.4754 -1.1394686 -2.2640974 -2.6190699 1.4647616 -235.4754 0 1590300 -235.47543 -235.47543 -1.4469702 -2.6880284 -3.0811153 1.428233 -235.47543 0 1590400 -235.47548 -235.47548 -2.5160836 -2.0362506 -1.9108153 -3.601185 -235.47548 0 1590500 -235.47549 -235.47549 -0.096370989 -0.087247937 -0.084397244 -0.11746779 -235.47549 0 1590600 -235.47549 -235.47549 -0.052077456 -0.040007383 -0.056288615 -0.059936371 -235.47549 0 1590700 -235.47549 -235.47549 -0.00057332486 -0.001576717 -0.0016210507 0.0014777932 -235.47549 0 1590800 -235.47549 -235.47549 -6.8773225e-05 -4.5421452e-05 -9.2572579e-05 -6.8325646e-05 -235.47549 0 1590900 -235.47549 -235.47549 2.8809181e-06 -1.1418803e-07 -5.3085602e-07 9.2877985e-06 -235.47549 0 1591000 -235.47549 -235.47549 3.5443771e-06 3.1912268e-06 3.1507515e-06 4.291153e-06 -235.47549 0 1591100 -235.47549 -235.47549 5.1472967e-09 1.2377955e-07 1.5407198e-07 -2.6240965e-07 -235.47549 0 1591166 -235.47549 -235.47549 7.1081778e-09 3.098592e-08 -1.160004e-08 1.938653e-09 -235.47549 0 Loop time of 1.22286 on 1 procs for 1447 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473568142 -235.475486889 -235.475486889 Force two-norm initial, final = 0.293646 7.33195e-11 Force max component initial, final = 0.268663 6.63551e-11 Final line search alpha, max atom move = 1 6.63551e-11 Iterations, force evaluations = 1447 2893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58945 | 0.58945 | 0.58945 | 0.0 | 48.20 Neigh | 0.3921 | 0.3921 | 0.3921 | 0.0 | 32.06 Comm | 0.12006 | 0.12006 | 0.12006 | 0.0 | 9.82 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.0014443 | 0.0014443 | 0.0014443 | 0.0 | 0.12 Other | | 0.1196 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5792 ave 5792 max 5792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5792 Ave neighs/atom = 49.931 Neighbor list builds = 1077 Dangerous builds = 982 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591166 -235.47941 -235.47941 -28.938492 -33.021166 16.216555 -70.010865 -235.47941 0 1591200 -235.4798 -235.4798 7.2967709 11.395012 11.320284 -0.82498336 -235.4798 0 1591300 -235.47994 -235.47994 -5.1094625 -3.1320804 -3.0733147 -9.1229925 -235.47994 0 1591400 -235.48009 -235.48009 -3.2829038 -3.5171778 -3.2884135 -3.04312 -235.48009 0 1591500 -235.4801 -235.4801 0.94688762 1.0144371 0.79795057 1.0282752 -235.4801 0 1591600 -235.4801 -235.4801 0.032746533 0.014494782 0.042209656 0.041535159 -235.4801 0 1591700 -235.4801 -235.4801 0.021887065 0.017249425 0.021522806 0.026888966 -235.4801 0 1591800 -235.4801 -235.4801 0.02249724 0.027268978 0.019929225 0.020293516 -235.4801 0 1591900 -235.4801 -235.4801 0.011972811 0.01611403 0.013545626 0.006258776 -235.4801 0 1592000 -235.4801 -235.4801 -2.3770542e-06 -0.00049916474 -0.00070530501 0.0011973386 -235.4801 0 1592031 -235.4801 -235.4801 8.4123138e-05 0.00011154211 9.4194284e-05 4.6633022e-05 -235.4801 0 Loop time of 0.440983 on 1 procs for 865 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479414934 -235.480102443 -235.480102443 Force two-norm initial, final = 0.173996 4.75184e-07 Force max component initial, final = 0.149939 2.38875e-07 Final line search alpha, max atom move = 1 2.38875e-07 Iterations, force evaluations = 865 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25867 | 0.25867 | 0.25867 | 0.0 | 58.66 Neigh | 0.10026 | 0.10026 | 0.10026 | 0.0 | 22.74 Comm | 0.024747 | 0.024747 | 0.024747 | 0.0 | 5.61 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.04 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.20 Other | | 0.05627 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5784 ave 5784 max 5784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5784 Ave neighs/atom = 49.8621 Neighbor list builds = 388 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592031 -235.47808 -235.47808 11.992959 -20.262876 22.835654 33.406099 -235.47808 0 1592100 -235.47822 -235.47822 -1.0717468 -1.1022947 -1.0927894 -1.0201562 -235.47822 0 1592200 -235.47823 -235.47823 -0.86027988 -0.13894728 -2.0221676 -0.41972471 -235.47823 0 1592300 -235.47823 -235.47823 -0.52059164 -0.49325749 -0.55267191 -0.51584553 -235.47823 0 1592400 -235.47823 -235.47823 6.9023063e-05 -0.0020108476 -0.0072896903 0.0095076071 -235.47823 0 1592500 -235.47823 -235.47823 -0.00045584028 -0.0003980489 -0.0010741074 0.00010463546 -235.47823 0 1592512 -235.47823 -235.47823 0.00054817348 0.00066184872 0.00049876091 0.00048391081 -235.47823 0 Loop time of 0.208523 on 1 procs for 481 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478080201 -235.47822732 -235.47822732 Force two-norm initial, final = 0.0990896 2.20079e-06 Force max component initial, final = 0.0715365 1.41765e-06 Final line search alpha, max atom move = 1 1.41765e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13766 | 0.13766 | 0.13766 | 0.0 | 66.01 Neigh | 0.02699 | 0.02699 | 0.02699 | 0.0 | 12.94 Comm | 0.011238 | 0.011238 | 0.011238 | 0.0 | 5.39 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.05 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.22 Other | | 0.03209 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5801 ave 5801 max 5801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5801 Ave neighs/atom = 50.0086 Neighbor list builds = 106 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592512 -235.47258 -235.47258 14.5684 -29.999974 13.039112 60.66606 -235.47258 0 1592600 -235.47291 -235.47291 4.645244 9.0016054 7.8672726 -2.9331458 -235.47291 0 1592700 -235.47299 -235.47299 -7.6100305 -6.730828 -6.9652835 -9.1339799 -235.47299 0 1592800 -235.47301 -235.47301 -1.8737955 -4.1392772 -3.610662 2.1285528 -235.47301 0 1592900 -235.47305 -235.47305 -1.6420977 -1.4846137 -1.4031273 -2.0385521 -235.47305 0 1593000 -235.47305 -235.47305 1.1311233 0.55991092 1.5952138 1.2382452 -235.47305 0 1593100 -235.47305 -235.47305 -0.0018927203 -0.0013183911 -0.001627943 -0.0027318269 -235.47305 0 1593200 -235.47305 -235.47305 -0.0031939912 0.0047614251 -0.0069205607 -0.007422838 -235.47305 0 1593300 -235.47305 -235.47305 0.00543127 0.0076492002 0.009556705 -0.0009120953 -235.47305 0 1593314 -235.47305 -235.47305 0.0063144722 0.015195491 0.0069124794 -0.0031645537 -235.47305 0 Loop time of 0.467269 on 1 procs for 802 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 = -235.472580751 -235.47305422 -235.47305422 Force two-norm initial, final = 0.153567 3.68218e-05 Force max component initial, final = 0.129916 3.25501e-05 Final line search alpha, max atom move = 1 3.25501e-05 Iterations, force evaluations = 802 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2288 | 0.2288 | 0.2288 | 0.0 | 48.97 Neigh | 0.15376 | 0.15376 | 0.15376 | 0.0 | 32.91 Comm | 0.02893 | 0.02893 | 0.02893 | 0.0 | 6.19 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.05 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.18 Other | | 0.0547 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 632 Dangerous builds = 565 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593314 -235.46297 -235.46297 -28.397412 -82.077527 -7.3574107 4.2427006 -235.46297 0 1593400 -235.4631 -235.4631 0.0035586737 -0.0038339588 0.0061448594 0.0083651205 -235.4631 0 1593488 -235.4631 -235.4631 0.0019832992 0.0023163043 0.0054330025 -0.0017994092 -235.4631 0 Loop time of 0.0865841 on 1 procs for 174 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462972717 -235.463098856 -235.463098856 Force two-norm initial, final = 0.178106 1.40013e-05 Force max component initial, final = 0.175775 1.16323e-05 Final line search alpha, max atom move = 1 1.16323e-05 Iterations, force evaluations = 174 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054411 | 0.054411 | 0.054411 | 0.0 | 62.84 Neigh | 0.014103 | 0.014103 | 0.014103 | 0.0 | 16.29 Comm | 0.0047736 | 0.0047736 | 0.0047736 | 0.0 | 5.51 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.23 Other | | 0.01308 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 54 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593488 -235.44505 -235.44505 -69.681398 -136.70643 -26.071589 -46.266177 -235.44505 0 1593500 -235.44515 -235.44515 0.41109249 -6.3085823 3.2547668 4.2870929 -235.44515 0 1593600 -235.44517 -235.44517 2.4450179 1.5225843 2.8028061 3.0096633 -235.44517 0 1593700 -235.44517 -235.44517 -0.2050788 -0.062005118 -0.16098065 -0.39225063 -235.44517 0 1593800 -235.44517 -235.44517 0.00060924753 -0.0066498042 0.0058991361 0.0025784107 -235.44517 0 1593900 -235.44517 -235.44517 -0.00051789095 -0.00049160174 -0.00055797686 -0.00050409424 -235.44517 0 1594000 -235.44517 -235.44517 -2.3740544e-06 -4.8007084e-06 -2.2026473e-05 1.9705018e-05 -235.44517 0 1594100 -235.44517 -235.44517 -2.7308583e-06 -4.2714113e-06 -1.1750044e-05 7.8288809e-06 -235.44517 0 1594200 -235.44517 -235.44517 -1.5798375e-08 -7.2507971e-08 -1.3178834e-07 1.5690118e-07 -235.44517 0 1594293 -235.44517 -235.44517 -1.2972271e-10 -5.4046873e-10 -9.9975022e-10 1.1510508e-09 -235.44517 0 Loop time of 0.451636 on 1 procs for 805 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.445049938 -235.445168781 -235.445168781 Force two-norm initial, final = 0.314217 5.09475e-12 Force max component initial, final = 0.292745 2.46422e-12 Final line search alpha, max atom move = 1 2.46422e-12 Iterations, force evaluations = 805 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31887 | 0.31887 | 0.31887 | 0.0 | 70.60 Neigh | 0.012376 | 0.012376 | 0.012376 | 0.0 | 2.74 Comm | 0.040974 | 0.040974 | 0.040974 | 0.0 | 9.07 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.18 Other | | 0.07844 | | | 17.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594293 -235.41806 -235.41806 -88.931773 -163.22205 -42.305099 -61.268176 -235.41806 0 1594300 -235.41818 -235.41818 -25.707726 -24.312232 -15.492863 -37.318084 -235.41818 0 1594400 -235.41822 -235.41822 -0.23125464 -0.12385642 -0.18777333 -0.38213418 -235.41822 0 1594500 -235.41822 -235.41822 0.17016431 0.072373788 0.18848591 0.24963323 -235.41822 0 1594600 -235.41822 -235.41822 -0.09618885 -0.044765115 -0.093433659 -0.15036778 -235.41822 0 1594700 -235.41822 -235.41822 -0.013687873 -0.0099620804 -0.017162558 -0.013938981 -235.41822 0 1594800 -235.41822 -235.41822 5.48587e-05 0.00026338873 -0.00011664674 1.7834105e-05 -235.41822 0 1594900 -235.41822 -235.41822 1.7297419e-06 4.7875687e-08 2.1687392e-06 2.9726108e-06 -235.41822 0 1595000 -235.41822 -235.41822 -1.2232552e-09 -2.0428331e-08 -3.1448622e-08 4.8207187e-08 -235.41822 0 1595061 -235.41822 -235.41822 -2.6303032e-09 1.212844e-08 -6.0810667e-09 -1.3938282e-08 -235.41822 0 Loop time of 0.38958 on 1 procs for 768 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.418055846 -235.418221008 -235.418221008 Force two-norm initial, final = 0.384311 5.55665e-11 Force max component initial, final = 0.349471 2.98335e-11 Final line search alpha, max atom move = 1 2.98335e-11 Iterations, force evaluations = 768 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28558 | 0.28558 | 0.28558 | 0.0 | 73.30 Neigh | 0.0095165 | 0.0095165 | 0.0095165 | 0.0 | 2.44 Comm | 0.038868 | 0.038868 | 0.038868 | 0.0 | 9.98 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.04 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.17 Other | | 0.05483 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595061 -235.38475 -235.38475 -71.899451 -135.7417 -50.653224 -29.303431 -235.38475 0 1595100 -235.38487 -235.38487 5.752587 9.6047088 6.984549 0.66850311 -235.38487 0 1595200 -235.38491 -235.38491 -5.0661852 -4.2725203 -4.7661653 -6.1598701 -235.38491 0 1595300 -235.38492 -235.38492 -1.0694175 -2.999358 -1.7200817 1.5111873 -235.38492 0 1595400 -235.38493 -235.38493 2.3462656 2.7918387 1.672645 2.5743133 -235.38493 0 1595500 -235.38493 -235.38493 0.084322329 0.014363489 0.11023593 0.12836757 -235.38493 0 1595600 -235.38493 -235.38493 0.056678731 0.11417281 -0.0088452146 0.064708599 -235.38493 0 1595700 -235.38493 -235.38493 0.022009401 0.030501008 0.0060241325 0.029503064 -235.38493 0 1595800 -235.38493 -235.38493 -0.0034187004 -0.010165726 -0.016023742 0.015933367 -235.38493 0 1595900 -235.38493 -235.38493 -0.011635421 -0.0098878248 -0.0051568174 -0.01986162 -235.38493 0 1596000 -235.38493 -235.38493 -0.00061678464 0.00039145983 -0.00045773685 -0.0017840769 -235.38493 0 1596100 -235.38493 -235.38493 -0.0041872404 -0.0060807518 -0.0032430158 -0.0032379535 -235.38493 0 1596200 -235.38493 -235.38493 0.0014550671 0.0029842879 0.0037263548 -0.0023454413 -235.38493 0 1596300 -235.38493 -235.38493 -5.8120132e-05 0.00055770555 -0.00026774211 -0.00046432384 -235.38493 0 1596400 -235.38493 -235.38493 -0.00019005056 -0.00027154915 -0.0001684682 -0.00013013432 -235.38493 0 1596481 -235.38493 -235.38493 -7.7981822e-08 1.9846914e-06 -2.6224493e-06 4.0381245e-07 -235.38493 0 Loop time of 0.535731 on 1 procs for 1420 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 = -235.384747167 -235.384931828 -235.384931828 Force two-norm initial, final = 0.317585 3.39738e-08 Force max component initial, final = 0.290578 6.89864e-09 Final line search alpha, max atom move = 0.5 3.44932e-09 Iterations, force evaluations = 1420 2840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3187 | 0.3187 | 0.3187 | 0.0 | 59.49 Neigh | 0.10048 | 0.10048 | 0.10048 | 0.0 | 18.76 Comm | 0.029127 | 0.029127 | 0.029127 | 0.0 | 5.44 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.04 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.22 Other | | 0.08599 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 480 Dangerous builds = 417 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596481 -235.35238 -235.35238 -19.729795 -47.662153 -52.778851 41.251618 -235.35238 0 1596500 -235.35275 -235.35275 -24.404843 -13.59132 -21.032898 -38.590311 -235.35275 0 1596600 -235.35301 -235.35301 -6.9114997 -15.807908 -9.9080683 4.9814774 -235.35301 0 1596700 -235.35306 -235.35306 3.1224051 5.1499191 3.7471594 0.4701369 -235.35306 0 1596800 -235.35308 -235.35308 -2.892687 -2.1566821 -2.6516074 -3.8697715 -235.35308 0 1596900 -235.35309 -235.35309 -1.010873 -2.8808237 -1.6495862 1.4977909 -235.35309 0 1597000 -235.35309 -235.35309 0.28434972 0.64764001 -0.96524746 1.1706566 -235.35309 0 1597100 -235.3531 -235.3531 -0.30381099 -0.37597958 -0.50899224 -0.026461161 -235.3531 0 1597200 -235.3531 -235.3531 -0.0015702539 -0.0057451146 0.00033643388 0.00069791904 -235.3531 0 1597300 -235.3531 -235.3531 0.00066906877 -0.00013024671 0.00079686969 0.0013405833 -235.3531 0 1597394 -235.3531 -235.3531 0.00028824803 0.00036362624 0.00040583294 9.5284911e-05 -235.3531 0 Loop time of 0.634188 on 1 procs for 913 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.352381819 -235.353095626 -235.353095626 Force two-norm initial, final = 0.18623 1.1911e-06 Force max component initial, final = 0.112965 8.68954e-07 Final line search alpha, max atom move = 1 8.68954e-07 Iterations, force evaluations = 913 1825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29257 | 0.29257 | 0.29257 | 0.0 | 46.13 Neigh | 0.22698 | 0.22698 | 0.22698 | 0.0 | 35.79 Comm | 0.026418 | 0.026418 | 0.026418 | 0.0 | 4.17 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.12 Other | | 0.0873 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 685 Dangerous builds = 601 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597394 -235.33383 -235.33383 34.925838 51.295978 -42.300418 95.781953 -235.33383 0 1597400 -235.33412 -235.33412 -77.728032 -208.6412 -75.131464 50.588569 -235.33412 0 1597500 -235.33513 -235.33513 8.8198433 14.694979 11.103109 0.66144202 -235.33513 0 1597600 -235.33529 -235.33529 -11.937113 -10.196717 -11.340401 -14.274221 -235.33529 0 1597700 -235.33536 -235.33536 -4.9272139 -10.918395 -7.6233208 3.7600739 -235.33536 0 1597800 -235.33541 -235.33541 3.1040403 5.1731631 4.0011653 0.13779256 -235.33541 0 1597900 -235.33543 -235.33543 -5.3549614 -4.5386885 -5.0331428 -6.4930528 -235.33543 0 1598000 -235.33545 -235.33545 -2.065577 -4.9844083 -3.4106744 2.1983517 -235.33545 0 1598100 -235.33546 -235.33546 12.521092 8.9559237 10.939445 17.667909 -235.33546 0 1598200 -235.33557 -235.33557 0.019383814 0.0049204654 0.043192966 0.010038012 -235.33557 0 1598300 -235.33557 -235.33557 -0.099663009 0.46896258 -1.2887627 0.52081108 -235.33557 0 1598400 -235.33557 -235.33557 0.24680627 0.60151682 0.31799869 -0.17909669 -235.33557 0 1598500 -235.33557 -235.33557 0.029415232 0.0048908372 0.040105675 0.043249183 -235.33557 0 1598600 -235.33557 -235.33557 0.0023301835 -0.0028850355 0.0094857631 0.00038982281 -235.33557 0 1598700 -235.33557 -235.33557 0.0065513211 0.004611868 0.0079754699 0.0070666253 -235.33557 0 1598752 -235.33557 -235.33557 0.0013252314 0.0019516616 0.0026667289 -0.00064269625 -235.33557 0 Loop time of 0.677663 on 1 procs for 1358 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 = -235.333833881 -235.335573047 -235.335573047 Force two-norm initial, final = 0.260474 1.10121e-05 Force max component initial, final = 0.205003 5.71427e-06 Final line search alpha, max atom move = 1 5.71427e-06 Iterations, force evaluations = 1358 2716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30943 | 0.30943 | 0.30943 | 0.0 | 45.66 Neigh | 0.25537 | 0.25537 | 0.25537 | 0.0 | 37.68 Comm | 0.043474 | 0.043474 | 0.043474 | 0.0 | 6.42 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.03 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.16 Other | | 0.06805 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1273 Dangerous builds = 1129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598752 -235.33934 -235.33934 -22.1148 -34.950135 11.617705 -43.01197 -235.33934 0 1598800 -235.33951 -235.33951 -3.999603 0.1372798 -2.1793444 -9.9567444 -235.33951 0 1598900 -235.33955 -235.33955 3.5658495 0.49939456 2.306518 7.891636 -235.33955 0 1599000 -235.33957 -235.33957 -4.2361303 -5.557217 -4.7664221 -2.3847517 -235.33957 0 1599100 -235.33958 -235.33958 -1.095306 0.60153229 -0.36901766 -3.5184327 -235.33958 0 1599200 -235.33961 -235.33961 0.1823508 -0.48662767 0.69452091 0.33915917 -235.33961 0 1599300 -235.33961 -235.33961 0.10197189 0.098113777 0.10092317 0.10687872 -235.33961 0 1599400 -235.33961 -235.33961 0.045812075 0.015724514 0.00099546723 0.12071624 -235.33961 0 1599500 -235.33961 -235.33961 0.001461334 0.0076531872 -0.0023047384 -0.0009644468 -235.33961 0 1599600 -235.33961 -235.33961 0.010665626 0.013566457 0.0056060048 0.012824418 -235.33961 0 1599658 -235.33961 -235.33961 0.0015631649 0.0013518362 0.0018451911 0.0014924673 -235.33961 0 Loop time of 0.420927 on 1 procs for 906 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.33934043 -235.339611803 -235.339611803 Force two-norm initial, final = 0.124576 5.85367e-06 Force max component initial, final = 0.0920795 3.9484e-06 Final line search alpha, max atom move = 1 3.9484e-06 Iterations, force evaluations = 906 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22598 | 0.22598 | 0.22598 | 0.0 | 53.69 Neigh | 0.12657 | 0.12657 | 0.12657 | 0.0 | 30.07 Comm | 0.024528 | 0.024528 | 0.024528 | 0.0 | 5.83 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.04 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.17 Other | | 0.04298 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 640 Dangerous builds = 555 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599658 -235.36202 -235.36202 -40.063618 -53.736797 43.536773 -109.99083 -235.36202 0 1599700 -235.36378 -235.36378 0.34827797 -1.9171374 -0.42502894 3.3870003 -235.36378 0 1599800 -235.36389 -235.36389 2.6863257 1.6613227 0.25565794 6.1419964 -235.36389 0 1599900 -235.3639 -235.3639 2.6083392 4.4284509 2.3793524 1.0172142 -235.3639 0 1600000 -235.3639 -235.3639 -0.1736732 -0.044714515 -0.71075555 0.23445047 -235.3639 0 1600100 -235.3639 -235.3639 0.33289055 0.39729646 0.15371763 0.44765756 -235.3639 0 1600200 -235.3639 -235.3639 -0.0044302466 0.0035357227 -0.012230058 -0.004596404 -235.3639 0 1600273 -235.3639 -235.3639 0.0033318449 0.0030324543 0.0039822495 0.002980831 -235.3639 0 Loop time of 0.449859 on 1 procs for 615 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.362021285 -235.363904961 -235.363904961 Force two-norm initial, final = 0.292006 1.35149e-05 Force max component initial, final = 0.235444 8.51612e-06 Final line search alpha, max atom move = 1 8.51612e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31417 | 0.31417 | 0.31417 | 0.0 | 69.84 Neigh | 0.081228 | 0.081228 | 0.081228 | 0.0 | 18.06 Comm | 0.023952 | 0.023952 | 0.023952 | 0.0 | 5.32 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.11 Other | | 0.02992 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 208 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600273 -235.39713 -235.39713 32.85833 72.376943 48.448575 -22.250529 -235.39713 0 1600300 -235.39756 -235.39756 1.1210714 3.9054529 0.96942735 -1.5116662 -235.39756 0 1600400 -235.39756 -235.39756 -0.024757575 -0.045858124 0.031269033 -0.059683634 -235.39756 0 1600500 -235.39756 -235.39756 -0.091892362 -0.21220169 -0.075926836 0.012451441 -235.39756 0 1600543 -235.39756 -235.39756 0.011595829 0.005182631 0.0042478048 0.02535705 -235.39756 0 Loop time of 0.183441 on 1 procs for 270 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.397128772 -235.397564226 -235.397564226 Force two-norm initial, final = 0.198965 6.9607e-05 Force max component initial, final = 0.154907 5.42883e-05 Final line search alpha, max atom move = 1 5.42883e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12305 | 0.12305 | 0.12305 | 0.0 | 67.08 Neigh | 0.026607 | 0.026607 | 0.026607 | 0.0 | 14.50 Comm | 0.0051203 | 0.0051203 | 0.0051203 | 0.0 | 2.79 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.14 Other | | 0.02836 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600543 -235.42898 -235.42898 82.871815 152.532 48.872564 47.210881 -235.42898 0 1600600 -235.42909 -235.42909 -7.4722627 -9.9520523 -8.5061337 -3.9586022 -235.42909 0 1600700 -235.42911 -235.42911 -1.8075026 0.16182352 -0.90533898 -4.6789923 -235.42911 0 1600800 -235.42912 -235.42912 2.6544855 1.476011 2.1038978 4.3835478 -235.42912 0 1600900 -235.42913 -235.42913 -1.8649303 1.3901517 -0.77318768 -6.2117548 -235.42913 0 1601000 -235.42914 -235.42914 0.084239051 0.012495085 0.14369481 0.096527262 -235.42914 0 1601100 -235.42914 -235.42914 -0.04197301 -0.07149779 -0.0039246955 -0.050496543 -235.42914 0 1601200 -235.42914 -235.42914 -0.14134593 -0.0835546 -0.26243937 -0.078043811 -235.42914 0 1601300 -235.42914 -235.42914 0.058955438 0.064855329 0.063400545 0.04861044 -235.42914 0 1601400 -235.42914 -235.42914 0.020949754 0.02102266 0.017947121 0.023879481 -235.42914 0 1601500 -235.42914 -235.42914 0.00054946075 0.00012788957 0.0015085858 1.1906927e-05 -235.42914 0 1601582 -235.42914 -235.42914 0.0026595052 0.00084332622 -0.0034958339 0.010631023 -235.42914 0 Loop time of 0.517438 on 1 procs for 1039 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.428977956 -235.429138131 -235.429138131 Force two-norm initial, final = 0.35788 2.89103e-05 Force max component initial, final = 0.326485 2.27628e-05 Final line search alpha, max atom move = 1 2.27628e-05 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28599 | 0.28599 | 0.28599 | 0.0 | 55.27 Neigh | 0.15166 | 0.15166 | 0.15166 | 0.0 | 29.31 Comm | 0.025285 | 0.025285 | 0.025285 | 0.0 | 4.89 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.04 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.18 Other | | 0.05336 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 496 Dangerous builds = 430 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601582 -235.4527 -235.4527 82.276929 155.59144 33.745045 57.494302 -235.4527 0 1601600 -235.45281 -235.45281 -3.8068761 -0.78399217 -2.8943878 -7.7422484 -235.45281 0 1601700 -235.45285 -235.45285 0.54304424 0.52222254 0.53235017 0.57456001 -235.45285 0 1601800 -235.45286 -235.45286 -0.054236316 -0.44515012 0.23609748 0.046343697 -235.45286 0 1601900 -235.45286 -235.45286 0.0012897 -0.0023767359 -0.0032377726 0.0094836086 -235.45286 0 1602000 -235.45286 -235.45286 1.5520619e-05 -0.00033105032 0.00061608385 -0.00023847168 -235.45286 0 1602050 -235.45286 -235.45286 -8.9039512e-07 -4.9269283e-06 2.41125e-05 -2.1856757e-05 -235.45286 0 Loop time of 0.220292 on 1 procs for 468 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.452703285 -235.452856941 -235.452856941 Force two-norm initial, final = 0.362538 1.95473e-07 Force max component initial, final = 0.333093 5.60396e-08 Final line search alpha, max atom move = 1 5.60396e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16074 | 0.16074 | 0.16074 | 0.0 | 72.97 Neigh | 0.014328 | 0.014328 | 0.014328 | 0.0 | 6.50 Comm | 0.0081687 | 0.0081687 | 0.0081687 | 0.0 | 3.71 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.19 Other | | 0.03655 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 75 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602050 -235.46747 -235.46747 55.432704 116.94677 18.46303 30.888317 -235.46747 0 1602100 -235.46757 -235.46757 0.6334889 0.72381665 0.59338878 0.58326128 -235.46757 0 1602200 -235.46757 -235.46757 0.22608938 0.34232739 0.014168675 0.32177208 -235.46757 0 1602300 -235.46757 -235.46757 0.056903845 0.11332224 0.058057955 -0.00066866481 -235.46757 0 1602400 -235.46757 -235.46757 0.059390885 0.12627765 0.00721724 0.044677765 -235.46757 0 1602500 -235.46757 -235.46757 0.013090635 0.016541222 0.017327388 0.0054032938 -235.46757 0 1602600 -235.46757 -235.46757 0.00023438769 -2.9304029e-05 0.00010752226 0.00062494484 -235.46757 0 1602700 -235.46757 -235.46757 -0.00087704264 -0.00085332039 -0.00091203886 -0.00086576865 -235.46757 0 1602800 -235.46757 -235.46757 -8.3639637e-06 -7.4168892e-06 -9.4616728e-06 -8.213329e-06 -235.46757 0 1602813 -235.46757 -235.46757 2.2727911e-06 1.738607e-06 2.2133641e-06 2.8664021e-06 -235.46757 0 Loop time of 0.476128 on 1 procs for 763 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.46747354 -235.467568225 -235.467568225 Force two-norm initial, final = 0.262233 9.01753e-09 Force max component initial, final = 0.250408 6.1391e-09 Final line search alpha, max atom move = 1 6.1391e-09 Iterations, force evaluations = 763 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37948 | 0.37948 | 0.37948 | 0.0 | 79.70 Neigh | 0.028968 | 0.028968 | 0.028968 | 0.0 | 6.08 Comm | 0.011472 | 0.011472 | 0.011472 | 0.0 | 2.41 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.14 Other | | 0.05542 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602813 -235.47517 -235.47517 17.680793 63.026112 3.9579899 -13.941723 -235.47517 0 1602900 -235.47529 -235.47529 -2.9308159 -6.9754017 -6.2393471 4.4223009 -235.47529 0 1603000 -235.47532 -235.47532 2.0165577 3.7449958 3.4422892 -1.1376119 -235.47532 0 1603100 -235.47534 -235.47534 -2.4610508 -1.8127058 -1.9288376 -3.6416089 -235.47534 0 1603200 -235.47534 -235.47534 -0.28963801 -0.44105209 0.11402933 -0.54189125 -235.47534 0 1603300 -235.47534 -235.47534 -0.064887298 -0.037614495 -0.0093898829 -0.14765752 -235.47534 0 1603400 -235.47534 -235.47534 -0.062131777 0.025013611 -0.12346221 -0.087946731 -235.47534 0 1603500 -235.47534 -235.47534 -0.052635945 -0.095021624 -0.052327142 -0.010559071 -235.47534 0 1603600 -235.47534 -235.47534 -0.027593825 -0.034877885 -0.041075717 -0.0068278726 -235.47534 0 1603700 -235.47534 -235.47534 0.0017315533 0.0040168781 0.002921331 -0.0017435493 -235.47534 0 1603779 -235.47534 -235.47534 -0.0022351852 -0.00069066642 0.00012649826 -0.0061413875 -235.47534 0 Loop time of 0.907984 on 1 procs for 966 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475171632 -235.475344478 -235.475344478 Force two-norm initial, final = 0.14052 1.33016e-05 Force max component initial, final = 0.13497 1.31548e-05 Final line search alpha, max atom move = 1 1.31548e-05 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54487 | 0.54487 | 0.54487 | 0.0 | 60.01 Neigh | 0.23573 | 0.23573 | 0.23573 | 0.0 | 25.96 Comm | 0.043209 | 0.043209 | 0.043209 | 0.0 | 4.76 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.09 Other | | 0.08315 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 596 Dangerous builds = 561 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603779 -235.47902 -235.47902 -12.237894 20.799293 -10.863787 -46.649189 -235.47902 0 1603800 -235.47934 -235.47934 8.2404403 6.1206258 8.2386924 10.362003 -235.47934 0 1603900 -235.4794 -235.4794 -12.742416 -8.4592802 -8.8992675 -20.868701 -235.4794 0 1604000 -235.47943 -235.47943 0.71936886 3.0474014 0.70594394 -1.5952388 -235.47943 0 1604100 -235.47943 -235.47943 -0.41669317 -0.63979242 -0.20499538 -0.40529173 -235.47943 0 1604200 -235.47943 -235.47943 -0.0039373738 0.00013594728 -0.0046121538 -0.007335915 -235.47943 0 1604300 -235.47943 -235.47943 -0.0011045779 0.0009673785 -0.0042289718 -5.2140466e-05 -235.47943 0 1604400 -235.47943 -235.47943 -0.0014770461 -0.00068842366 -0.0015255919 -0.0022171228 -235.47943 0 1604491 -235.47943 -235.47943 -2.5088562e-07 2.5414799e-06 -3.826907e-06 5.3277027e-07 -235.47943 0 Loop time of 0.564427 on 1 procs for 712 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.479022533 -235.479427518 -235.479427518 Force two-norm initial, final = 0.116347 7.24813e-08 Force max component initial, final = 0.0999027 1.47249e-08 Final line search alpha, max atom move = 0.5 7.36244e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3718 | 0.3718 | 0.3718 | 0.0 | 65.87 Neigh | 0.11932 | 0.11932 | 0.11932 | 0.0 | 21.14 Comm | 0.019738 | 0.019738 | 0.019738 | 0.0 | 3.50 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.11 Other | | 0.05282 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5800 ave 5800 max 5800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5800 Ave neighs/atom = 50 Neighbor list builds = 277 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604491 -235.47925 -235.47925 1.1691289 23.952594 -23.591274 3.1460676 -235.47925 0 1604500 -235.47926 -235.47926 -8.1115121 -8.3467996 -7.7839622 -8.2037744 -235.47926 0 1604600 -235.47926 -235.47926 0.0153935 0.022327028 0.011248451 0.01260502 -235.47926 0 1604700 -235.47926 -235.47926 0.00036624505 0.001413475 0.00070913994 -0.0010238798 -235.47926 0 1604800 -235.47926 -235.47926 0.00064368193 0.0007359089 0.0005097617 0.00068537519 -235.47926 0 1604900 -235.47926 -235.47926 9.4997451e-05 -0.00077859364 0.0016851621 -0.00062157609 -235.47926 0 1605000 -235.47926 -235.47926 3.7323251e-06 -4.2847715e-06 1.0485831e-05 4.995916e-06 -235.47926 0 1605100 -235.47926 -235.47926 4.0075697e-06 3.2530756e-06 4.8099017e-06 3.9597317e-06 -235.47926 0 1605200 -235.47926 -235.47926 2.7400255e-10 -3.2484658e-09 3.5384574e-09 5.320161e-10 -235.47926 0 1605204 -235.47926 -235.47926 -1.8634865e-10 -5.4909683e-09 -4.4472352e-09 9.3791576e-09 -235.47926 0 Loop time of 0.44134 on 1 procs for 713 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479247857 -235.479258993 -235.479258993 Force two-norm initial, final = 0.0723346 4.64911e-11 Force max component initial, final = 0.0512933 2.00848e-11 Final line search alpha, max atom move = 1 2.00848e-11 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34684 | 0.34684 | 0.34684 | 0.0 | 78.59 Neigh | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.13 Comm | 0.028085 | 0.028085 | 0.028085 | 0.0 | 6.36 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.15 Other | | 0.06505 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5798 ave 5798 max 5798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5798 Ave neighs/atom = 49.9828 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 : 1605204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605204 -235.47043 -235.47043 50.666079 48.375724 -21.289883 124.91239 -235.47043 0 1605300 -235.47197 -235.47197 3.7038645 2.4543101 1.9287892 6.728494 -235.47197 0 1605400 -235.47198 -235.47198 -3.8709521 -4.5275754 -4.8033488 -2.2819321 -235.47198 0 1605500 -235.47199 -235.47199 -1.0306205 0.0095919149 0.4596533 -3.5611066 -235.47199 0 1605600 -235.47203 -235.47203 -2.5301269 -1.4546372 -1.0512924 -5.0844512 -235.47203 0 1605700 -235.47207 -235.47207 -0.14876768 0.017974026 -0.19200669 -0.27227039 -235.47207 0 1605800 -235.47207 -235.47207 -0.074384215 -0.2827788 0.12123348 -0.061607327 -235.47207 0 1605900 -235.47207 -235.47207 -0.0041797417 -0.012979576 0.0087549284 -0.0083145779 -235.47207 0 1606000 -235.47207 -235.47207 -0.0021472569 -0.0017917397 0.0043734428 -0.0090234737 -235.47207 0 1606100 -235.47207 -235.47207 0.0026946267 0.0055466729 0.0042938096 -0.0017566025 -235.47207 0 1606127 -235.47207 -235.47207 0.0016135397 0.0022822054 0.0017687763 0.00078963744 -235.47207 0 Loop time of 0.88687 on 1 procs for 923 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.470434505 -235.472074202 -235.472074202 Force two-norm initial, final = 0.299008 6.48614e-06 Force max component initial, final = 0.267495 4.88811e-06 Final line search alpha, max atom move = 1 4.88811e-06 Iterations, force evaluations = 923 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37093 | 0.37093 | 0.37093 | 0.0 | 41.82 Neigh | 0.29695 | 0.29695 | 0.29695 | 0.0 | 33.48 Comm | 0.070027 | 0.070027 | 0.070027 | 0.0 | 7.90 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.09 Other | | 0.148 | | | 16.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 699 Dangerous builds = 606 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606127 -235.45589 -235.45589 76.114359 55.690512 -15.955397 188.60796 -235.45589 0 1606200 -235.45813 -235.45813 -9.4630965 -16.354186 -20.934708 8.8996052 -235.45813 0 1606300 -235.45829 -235.45829 4.8149186 6.9098815 8.2944269 -0.75955268 -235.45829 0 1606400 -235.45836 -235.45836 -8.328486 -7.7371684 -7.4093096 -9.8389802 -235.45836 0 1606500 -235.45847 -235.45847 1.5786595 3.422831 4.4111756 -3.0980282 -235.45847 0 1606600 -235.45849 -235.45849 -2.7549607 -2.290698 -2.046017 -3.928167 -235.45849 0 1606700 -235.45849 -235.45849 -0.96134807 -2.1658733 -2.8697203 2.1515494 -235.45849 0 1606800 -235.45855 -235.45855 -0.058561388 0.23112584 2.0151272 -2.4219372 -235.45855 0 1606900 -235.45857 -235.45857 -1.461129 -1.0826823 -2.9999568 -0.3007479 -235.45857 0 1607000 -235.45858 -235.45858 0.040827994 -1.214513 1.1586308 0.17836616 -235.45858 0 1607093 -235.45858 -235.45858 0.0051593839 0.008845401 0.00094957525 0.0056831756 -235.45858 0 Loop time of 0.622085 on 1 procs for 966 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.455888606 -235.458575635 -235.458575635 Force two-norm initial, final = 0.435035 2.48966e-05 Force max component initial, final = 0.40396 1.89494e-05 Final line search alpha, max atom move = 1 1.89494e-05 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22497 | 0.22497 | 0.22497 | 0.0 | 36.16 Neigh | 0.26633 | 0.26633 | 0.26633 | 0.0 | 42.81 Comm | 0.054985 | 0.054985 | 0.054985 | 0.0 | 8.84 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.14 Other | | 0.07477 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1118 Dangerous builds = 984 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607093 -235.43439 -235.43439 83.670408 60.18386 -13.236685 204.06405 -235.43439 0 1607100 -235.4361 -235.4361 12.931247 -3.7262167 28.395365 14.124594 -235.4361 0 1607200 -235.43639 -235.43639 -2.6911842 -4.6887873 -6.3407135 2.9559481 -235.43639 0 1607300 -235.43641 -235.43641 2.2663058 3.1933035 3.9668428 -0.361229 -235.43641 0 1607400 -235.43642 -235.43642 -3.9590387 -3.5413905 -3.2786094 -5.057116 -235.43642 0 1607500 -235.43643 -235.43643 -1.5394008 -2.7624377 -3.7624503 1.9066856 -235.43643 0 1607600 -235.43644 -235.43644 2.5021341 3.0528397 3.5291532 0.92440943 -235.43644 0 1607700 -235.43645 -235.43645 -2.6531978 -2.1603547 -1.8164309 -3.9828076 -235.43645 0 1607800 -235.43646 -235.43646 -0.60282096 -1.6633874 -2.5140855 2.36901 -235.43646 0 1607900 -235.43652 -235.43652 -6.1789601 -4.1369578 -8.319954 -6.0799685 -235.43652 0 1608000 -235.43653 -235.43653 -0.52244104 -1.1225638 1.2983685 -1.7431278 -235.43653 0 1608100 -235.43653 -235.43653 -0.099985371 -0.086449176 -0.02253091 -0.19097603 -235.43653 0 1608200 -235.43653 -235.43653 -0.052059841 -0.060336144 -0.031660636 -0.064182742 -235.43653 0 1608300 -235.43653 -235.43653 -0.0085732013 0.00018459584 -0.028334437 0.002430237 -235.43653 0 1608400 -235.43653 -235.43653 -0.0056818456 -0.0077259499 -0.0027662546 -0.0065533324 -235.43653 0 1608500 -235.43653 -235.43653 -0.049658503 -0.024558752 -0.088652385 -0.035764373 -235.43653 0 1608600 -235.43653 -235.43653 0.0025353912 0.0013165388 0.0082414553 -0.0019518205 -235.43653 0 1608662 -235.43653 -235.43653 0.00060096868 -0.0033388473 0.0045222161 0.00061953717 -235.43653 0 Loop time of 0.771306 on 1 procs for 1569 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 = -235.434390721 -235.436525975 -235.436525975 Force two-norm initial, final = 0.468204 1.30096e-05 Force max component initial, final = 0.437131 9.69221e-06 Final line search alpha, max atom move = 1 9.69221e-06 Iterations, force evaluations = 1569 3137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37708 | 0.37708 | 0.37708 | 0.0 | 48.89 Neigh | 0.26138 | 0.26138 | 0.26138 | 0.0 | 33.89 Comm | 0.048209 | 0.048209 | 0.048209 | 0.0 | 6.25 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.04 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.17 Other | | 0.08306 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1263 Dangerous builds = 1108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608662 -235.40071 -235.40071 102.69364 70.29793 6.1810473 231.60195 -235.40071 0 1608700 -235.40245 -235.40245 2.7456399 0.53739115 0.3376005 7.3619282 -235.40245 0 1608800 -235.40247 -235.40247 -5.8637248 -6.7190969 -7.7686657 -3.1034117 -235.40247 0 1608900 -235.40249 -235.40249 -2.2426699 -1.1301973 -0.077103866 -5.5207084 -235.40249 0 1609000 -235.4025 -235.4025 2.8817021 2.0099278 1.2022056 5.4329729 -235.4025 0 1609100 -235.4026 -235.4026 -6.3462412 -5.6253928 -5.0888773 -8.3244533 -235.4026 0 1609200 -235.40261 -235.40261 0.28709254 0.35197666 0.3709715 0.13832948 -235.40261 0 1609300 -235.40261 -235.40261 -1.6803674 -1.8006035 -1.5252994 -1.7151995 -235.40261 0 1609400 -235.40261 -235.40261 -0.01512657 -0.014405753 -0.016242374 -0.014731582 -235.40261 0 1609500 -235.40261 -235.40261 0.0017623565 -0.002358384 -0.0066021189 0.014247572 -235.40261 0 1609600 -235.40261 -235.40261 0.00084100685 0.0028137504 0.0055419972 -0.0058327271 -235.40261 0 1609700 -235.40261 -235.40261 -0.0026275859 -0.003631523 -0.0052740897 0.0010228549 -235.40261 0 1609760 -235.40261 -235.40261 -0.00079769349 0.00033336683 -0.003343819 0.00061737176 -235.40261 0 Loop time of 0.474544 on 1 procs for 1098 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 = -235.400707681 -235.402611763 -235.402611763 Force two-norm initial, final = 0.528756 7.431e-06 Force max component initial, final = 0.496184 7.16745e-06 Final line search alpha, max atom move = 1 7.16745e-06 Iterations, force evaluations = 1098 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24992 | 0.24992 | 0.24992 | 0.0 | 52.67 Neigh | 0.13713 | 0.13713 | 0.13713 | 0.0 | 28.90 Comm | 0.029196 | 0.029196 | 0.029196 | 0.0 | 6.15 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.04 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.20 Other | | 0.05718 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 664 Dangerous builds = 580 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609760 -235.35289 -235.35289 129.78074 67.464584 41.250757 280.62689 -235.35289 0 1609800 -235.35486 -235.35486 -8.0290943 -7.0311438 -6.263075 -10.793064 -235.35486 0 1609900 -235.35489 -235.35489 -3.6075699 -5.7901502 -8.2263457 3.1937861 -235.35489 0 1610000 -235.35492 -235.35492 2.6727592 3.5277983 4.499936 -0.009456662 -235.35492 0 1610100 -235.35494 -235.35494 -4.7136347 -4.2990691 -4.0258181 -5.816017 -235.35494 0 1610200 -235.35495 -235.35495 -1.8800081 -3.1951989 -4.6530748 2.2082493 -235.35495 0 1610300 -235.35497 -235.35497 2.218575 2.8567898 3.5927481 0.20618697 -235.35497 0 1610400 -235.35498 -235.35498 -3.2258733 -2.8425011 -2.5500344 -4.2850843 -235.35498 0 1610500 -235.35499 -235.35499 -1.4580588 -2.4599746 -3.5686752 1.6544733 -235.35499 0 1610600 -235.35499 -235.35499 2.7748568 3.1826558 3.6966517 1.4452631 -235.35499 0 1610700 -235.355 -235.355 -2.6105675 -2.1137199 -1.6797427 -4.03824 -235.355 0 1610800 -235.35502 -235.35502 -0.98704512 -1.4699325 -2.0077819 0.51657906 -235.35502 0 1610900 -235.35509 -235.35509 1.2173228 1.3765198 1.5490369 0.72641168 -235.35509 0 1611000 -235.35509 -235.35509 2.7923463 1.1495799 4.1924877 3.0349713 -235.35509 0 1611100 -235.35509 -235.35509 0.35469915 0.83833051 0.29529109 -0.069524153 -235.35509 0 1611200 -235.35509 -235.35509 -0.0054128173 -0.0052006627 -0.012310878 0.0012730891 -235.35509 0 1611300 -235.35509 -235.35509 0.025133493 0.021338856 0.036236301 0.017825323 -235.35509 0 1611400 -235.35509 -235.35509 0.012954262 0.015968543 0.020507181 0.0023870623 -235.35509 0 1611500 -235.35509 -235.35509 0.01487104 0.030296094 0.0049302652 0.0093867599 -235.35509 0 1611600 -235.35509 -235.35509 -0.00068202301 -0.00065321563 -0.00070793112 -0.00068492227 -235.35509 0 1611639 -235.35509 -235.35509 -1.3640942e-06 1.2865292e-05 2.5893492e-05 -4.2851067e-05 -235.35509 0 Loop time of 1.11013 on 1 procs for 1879 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.352887272 -235.355093108 -235.355093108 Force two-norm initial, final = 0.634435 3.14441e-07 Force max component initial, final = 0.601314 9.53079e-08 Final line search alpha, max atom move = 1 9.53079e-08 Iterations, force evaluations = 1879 3756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56012 | 0.56012 | 0.56012 | 0.0 | 50.46 Neigh | 0.38538 | 0.38538 | 0.38538 | 0.0 | 34.72 Comm | 0.062187 | 0.062187 | 0.062187 | 0.0 | 5.60 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.03 Modify | 0.0017347 | 0.0017347 | 0.0017347 | 0.0 | 0.16 Other | | 0.1004 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1772 Dangerous builds = 1576 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611639 -235.29206 -235.29206 142.3727 29.033936 64.753355 333.33079 -235.29206 0 1611700 -235.29481 -235.29481 6.6192297 3.3292941 2.7581955 13.7702 -235.29481 0 1611800 -235.29489 -235.29489 -9.8138898 -11.466785 -12.983415 -4.9914697 -235.29489 0 1611900 -235.29494 -235.29494 -3.3200973 -1.5719761 -0.31754686 -8.070769 -235.29494 0 1612000 -235.29507 -235.29507 -18.766183 -23.213169 -25.771472 -7.3139077 -235.29507 0 1612100 -235.29517 -235.29517 -0.36617733 -0.78340533 -0.0069018115 -0.30822484 -235.29517 0 1612200 -235.29519 -235.29519 -0.080979961 0.080454116 -0.4983007 0.1749067 -235.29519 0 1612300 -235.29519 -235.29519 0.21208412 0.20428353 0.2093408 0.22262804 -235.29519 0 1612400 -235.2952 -235.2952 1.1830781 1.3530371 0.85733516 1.338862 -235.2952 0 1612500 -235.2952 -235.2952 0.09844405 0.071610611 0.1226828 0.10103874 -235.2952 0 1612600 -235.2952 -235.2952 0.0072696507 0.010687174 0.0055383775 0.0055834012 -235.2952 0 1612700 -235.2952 -235.2952 2.4516885e-05 -0.0033815226 0.0020149527 0.0014401205 -235.2952 0 1612800 -235.2952 -235.2952 -1.6462588e-05 -2.3543854e-05 0.00035176097 -0.00037760488 -235.2952 0 1612900 -235.2952 -235.2952 5.9632862e-08 -4.6008891e-06 2.1372806e-06 2.6425071e-06 -235.2952 0 1613000 -235.2952 -235.2952 -1.212425e-08 -1.217905e-08 -1.2459232e-08 -1.1734469e-08 -235.2952 0 1613009 -235.2952 -235.2952 -1.2077288e-08 -1.271315e-08 -1.0736763e-08 -1.278195e-08 -235.2952 0 Loop time of 0.751445 on 1 procs for 1370 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.292058352 -235.295195278 -235.295195278 Force two-norm initial, final = 0.742012 4.56612e-11 Force max component initial, final = 0.7144 2.7383e-11 Final line search alpha, max atom move = 1 2.7383e-11 Iterations, force evaluations = 1370 2740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3924 | 0.3924 | 0.3924 | 0.0 | 52.22 Neigh | 0.20218 | 0.20218 | 0.20218 | 0.0 | 26.91 Comm | 0.045476 | 0.045476 | 0.045476 | 0.0 | 6.05 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.03 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.15 Other | | 0.11 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 724 Dangerous builds = 616 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613009 -235.22726 -235.22726 241.76066 89.838968 148.4637 486.97931 -235.22726 0 1613100 -235.23415 -235.23415 -7.2085706 -8.4158554 -9.0107267 -4.1991298 -235.23415 0 1613200 -235.23418 -235.23418 -2.962976 -1.2346945 -0.5550001 -7.0992335 -235.23418 0 1613300 -235.23421 -235.23421 3.5530546 2.105304 1.5522942 7.0015655 -235.23421 0 1613400 -235.23422 -235.23422 -5.150231 -6.1005355 -6.561775 -2.7883824 -235.23422 0 1613500 -235.23424 -235.23424 -2.3474725 -0.87804054 -0.30107906 -5.863298 -235.23424 0 1613600 -235.23425 -235.23425 2.9872215 1.8394131 1.402492 5.7197593 -235.23425 0 1613700 -235.23427 -235.23427 -4.2719113 -5.0575799 -5.4398182 -2.3183357 -235.23427 0 1613800 -235.23428 -235.23428 -1.7990058 -0.53881261 -0.042643238 -4.8155615 -235.23428 0 1613900 -235.23429 -235.23429 2.709269 1.686612 1.2982225 5.1429725 -235.23429 0 1614000 -235.2343 -235.2343 -3.5999668 -4.3121232 -4.6551181 -1.8326591 -235.2343 0 1614100 -235.23431 -235.23431 -1.4469055 -0.30878833 0.14089424 -4.1728225 -235.23431 0 1614200 -235.23432 -235.23432 2.6222055 1.7206101 1.3816815 4.764325 -235.23432 0 1614300 -235.23433 -235.23433 -2.9911218 -3.645738 -3.9567582 -1.3708692 -235.23433 0 1614400 -235.23434 -235.23434 -1.1484122 -0.048605708 0.3886404 -3.7852713 -235.23434 0 1614500 -235.23434 -235.23434 2.3878799 1.5436183 1.2260244 4.3939971 -235.23434 0 1614600 -235.23435 -235.23435 -2.4616507 -3.0462482 -3.3211362 -1.0175678 -235.23435 0 1614700 -235.23436 -235.23436 -0.87738095 0.24238696 0.6912473 -3.5657771 -235.23436 0 1614800 -235.23438 -235.23438 -4.0016026 -3.8973047 -3.9132562 -4.1942468 -235.23438 0 1614900 -235.23452 -235.23452 -2.4759031 -2.764304 -2.0266294 -2.636776 -235.23452 0 1615000 -235.23452 -235.23452 0.27107236 0.47918379 -0.20730378 0.54133708 -235.23452 0 1615100 -235.23452 -235.23452 -0.10643079 -0.13887343 -0.1403665 -0.040052448 -235.23452 0 1615200 -235.23452 -235.23452 -0.020672809 0.047635978 -0.02704988 -0.082604526 -235.23452 0 1615300 -235.23452 -235.23452 -0.016001184 -0.0087181504 -0.020852567 -0.018432836 -235.23452 0 1615400 -235.23452 -235.23452 -0.015181168 -0.028521812 -0.0019348615 -0.01508683 -235.23452 0 1615500 -235.23452 -235.23452 -0.0057161373 -0.0082675412 -0.0053220511 -0.0035588196 -235.23452 0 1615600 -235.23452 -235.23452 -0.00022939746 -0.0015478428 0.0023905827 -0.0015309322 -235.23452 0 1615700 -235.23452 -235.23452 -0.00015897722 -0.00038709195 -0.00011481094 2.4971222e-05 -235.23452 0 1615800 -235.23452 -235.23452 -3.1700254e-06 4.9168806e-05 -1.1575499e-05 -4.7103382e-05 -235.23452 0 1615802 -235.23452 -235.23452 -4.7647653e-05 -5.7996034e-05 -4.626696e-05 -3.8679966e-05 -235.23452 0 Loop time of 1.66089 on 1 procs for 2793 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.227262846 -235.234523481 -235.234523481 Force two-norm initial, final = 1.1239 1.90592e-07 Force max component initial, final = 1.04394 1.24441e-07 Final line search alpha, max atom move = 1 1.24441e-07 Iterations, force evaluations = 2793 5586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74134 | 0.74134 | 0.74134 | 0.0 | 44.63 Neigh | 0.66665 | 0.66665 | 0.66665 | 0.0 | 40.14 Comm | 0.10034 | 0.10034 | 0.10034 | 0.0 | 6.04 Output | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.03 Modify | 0.0023947 | 0.0023947 | 0.0023947 | 0.0 | 0.14 Other | | 0.1497 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 3040 Dangerous builds = 2721 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615802 -235.18114 -235.18114 367.83804 202.56818 239.92388 661.02208 -235.18114 0 1615900 -235.19555 -235.19555 14.409556 20.798729 22.342856 0.087082889 -235.19555 0 1616000 -235.19606 -235.19606 -23.80007 -21.695893 -21.56277 -28.141545 -235.19606 0 1616100 -235.19639 -235.19639 -9.7876907 -18.585213 -20.734196 9.9563372 -235.19639 0 1616200 -235.19733 -235.19733 -5.268783 -1.9114883 -1.1874058 -12.707455 -235.19733 0 1616300 -235.1974 -235.1974 5.9818971 3.195085 2.6289013 12.121705 -235.1974 0 1616400 -235.19745 -235.19745 -8.6990379 -10.535202 -11.100685 -4.4612272 -235.19745 0 1616500 -235.19749 -235.19749 -3.7403963 -1.4015113 -0.90407439 -8.9156031 -235.19749 0 1616600 -235.19753 -235.19753 4.5211366 2.3995125 1.9662553 9.1976421 -235.19753 0 1616700 -235.19756 -235.19756 -7.0907968 -8.5836118 -9.0469153 -3.6418631 -235.19756 0 1616800 -235.19759 -235.19759 -3.1701454 -1.1880924 -0.76805706 -7.5542869 -235.19759 0 1616900 -235.19761 -235.19761 3.9185205 2.0726056 1.6937498 7.9892061 -235.19761 0 1617000 -235.19764 -235.19764 -6.2177052 -7.5128164 -7.9167645 -3.2235347 -235.19764 0 1617100 -235.19766 -235.19766 -2.8928344 -1.0726006 -0.68678926 -6.9191134 -235.19766 0 1617200 -235.19768 -235.19768 3.6673583 2.1239534 1.810505 7.0676166 -235.19768 0 1617300 -235.1977 -235.1977 -5.5030348 -6.6110242 -6.9617599 -2.9363204 -235.1977 0 1617400 -235.19772 -235.19772 -2.6960076 -0.97462284 -0.60812351 -6.5052766 -235.19772 0 1617500 -235.19774 -235.19774 3.3951823 2.0341409 1.7605964 6.3908096 -235.19774 0 1617600 -235.19775 -235.19775 -4.9778109 -5.9674224 -6.2820775 -2.6839327 -235.19775 0 1617700 -235.19777 -235.19777 -2.3067527 -0.73667033 -0.39959416 -5.7839937 -235.19777 0 1617800 -235.19779 -235.19779 3.1261083 1.8462179 1.586977 5.9451301 -235.19779 0 1617900 -235.1978 -235.1978 -4.5410044 -5.4487206 -5.7378467 -2.4364457 -235.1978 0 1618000 -235.19781 -235.19781 -1.9982532 -0.5533435 -0.24067564 -5.2007404 -235.19781 0 1618100 -235.19783 -235.19783 2.9220455 1.7169766 1.4716985 5.5774615 -235.19783 0 1618200 -235.19784 -235.19784 -4.1603906 -5.0023166 -5.2706746 -2.2081807 -235.19784 0 1618300 -235.19785 -235.19785 -1.7471785 -0.40921347 -0.11743919 -4.7148828 -235.19785 0 1618400 -235.19786 -235.19786 2.8014893 1.6727393 1.4445809 5.2871476 -235.19786 0 1618500 -235.19787 -235.19787 -3.7648661 -4.5687657 -4.8215614 -1.9042711 -235.19787 0 1618600 -235.19788 -235.19788 -1.53644 -0.27611335 0.0010165992 -4.3342232 -235.19788 0 1618700 -235.19789 -235.19789 2.8129526 1.7812502 1.5754828 5.0821249 -235.19789 0 1618800 -235.1979 -235.1979 -3.3834142 -4.161109 -4.4026788 -1.5864547 -235.1979 0 1618900 -235.19791 -235.19791 -1.3543608 -0.14974296 0.11830523 -4.0316447 -235.19791 0 1619000 -235.19792 -235.19792 2.7283914 1.759201 1.5666979 4.8592752 -235.19792 0 1619100 -235.19793 -235.19793 -3.0263227 -3.7661656 -3.9933934 -1.3194092 -235.19793 0 1619200 -235.19794 -235.19794 -1.1809645 -0.00058763317 0.26453572 -3.8068416 -235.19794 0 1619300 -235.19794 -235.19794 2.5858458 1.6530656 1.4675909 4.6368808 -235.19794 0 1619400 -235.19818 -235.19818 -3.4338777 -2.8776537 -2.8017439 -4.6222355 -235.19818 0 1619500 -235.19819 -235.19819 -0.75643698 -1.1479598 -0.22462572 -0.89672545 -235.19819 0 1619600 -235.19819 -235.19819 -0.084615498 -0.033670611 0.04122997 -0.26140585 -235.19819 0 1619700 -235.19833 -235.19833 -7.8612528 -3.7063488 -6.0360386 -13.841371 -235.19833 0 1619800 -235.19974 -235.19974 -5.5277817 -10.461631 -11.878973 5.7572583 -235.19974 0 1619900 -235.19983 -235.19983 5.2339277 7.8962602 8.6978703 -0.89234754 -235.19983 0 1620000 -235.19992 -235.19992 -11.481145 -10.33761 -10.172579 -13.933245 -235.19992 0 1620100 -235.20001 -235.20001 -5.2489717 -10.063151 -11.417019 5.7332549 -235.20001 0 1620200 -235.2001 -235.2001 5.1959423 7.8433269 8.6197158 -0.87521593 -235.2001 0 1620300 -235.20019 -235.20019 -11.355173 -10.227923 -10.075273 -13.762324 -235.20019 0 1620400 -235.20027 -235.20027 -5.1816482 -9.9526694 -11.272121 5.6798461 -235.20027 0 1620500 -235.20036 -235.20036 5.1330112 7.7299104 8.4880008 -0.81887771 -235.20036 0 1620600 -235.20044 -235.20044 -11.131245 -10.038257 -9.8899222 -13.465556 -235.20044 0 1620700 -235.20053 -235.20053 -5.1320521 -9.8245478 -11.133751 5.5621421 -235.20053 0 1620800 -235.20061 -235.20061 5.0690887 7.5712249 8.3172259 -0.68118472 -235.20061 0 1620802 -235.20061 -235.20061 -5.1132953 -9.7754224 -11.087645 5.5231811 -235.20061 0 Loop time of 4.07031 on 1 procs for 5000 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.1811412 -235.200610362 -235.200610813 Force two-norm initial, final = 1.59009 0.0381521 Force max component initial, final = 1.4177 0.0238057 Final line search alpha, max atom move = 0.131477 0.0031299 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5251 | 1.5251 | 1.5251 | 0.0 | 37.47 Neigh | 1.7934 | 1.7934 | 1.7934 | 0.0 | 44.06 Comm | 0.37615 | 0.37615 | 0.37615 | 0.0 | 9.24 Output | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.02 Modify | 0.0044184 | 0.0044184 | 0.0044184 | 0.0 | 0.11 Other | | 0.3704 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 7836 Dangerous builds = 7045 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620802 -235.17956 -235.17956 335.33128 210.50306 237.5282 557.96258 -235.17956 0 1620900 -235.18797 -235.18797 16.548783 24.576956 26.254373 -1.1849816 -235.18797 0 1621000 -235.18876 -235.18876 -32.79811 -29.656746 -29.415708 -39.321875 -235.18876 0 1621100 -235.18951 -235.18951 -15.094214 -29.544406 -32.648497 16.910262 -235.18951 0 1621200 -235.19342 -235.19342 17.096932 10.078825 8.7660775 32.445894 -235.19342 0 1621300 -235.19368 -235.19368 -19.081348 -23.226615 -24.375835 -9.6415931 -235.19368 0 1621400 -235.19387 -235.19387 -7.6064164 -2.7858516 -1.7972752 -18.236122 -235.19387 0 1621500 -235.19401 -235.19401 8.9044915 4.8529939 4.060429 17.800052 -235.19401 0 1621600 -235.19418 -235.19418 4.4720895 6.7575726 7.3227587 -0.66406276 -235.19418 0 1621700 -235.19424 -235.19424 -8.2642365 -7.4299234 -7.3472189 -10.015567 -235.19424 0 1621800 -235.19428 -235.19428 -3.2438629 -6.3642473 -7.0956174 3.7282761 -235.19428 0 1621900 -235.19431 -235.19431 2.8825442 4.374408 4.740229 -0.46700434 -235.19431 0 1622000 -235.19434 -235.19434 -5.3772407 -4.7914843 -4.7295547 -6.6106832 -235.19434 0 1622100 -235.19435 -235.19435 -2.0001433 -4.016099 -4.4863018 2.5019708 -235.19435 0 1622200 -235.19437 -235.19437 2.4512545 3.4991251 3.760394 0.094244384 -235.19437 0 1622300 -235.19438 -235.19438 -3.6891712 -3.1708104 -3.1031316 -4.7935715 -235.19438 0 1622400 -235.19439 -235.19439 -1.5303719 -3.0995749 -3.4651043 1.9735635 -235.19439 0 1622500 -235.1944 -235.1944 2.7276257 3.4218822 3.6082717 1.1527234 -235.1944 0 1622600 -235.19442 -235.19442 -13.979861 -8.9888812 -8.0666393 -24.884063 -235.19442 0 1622700 -235.19454 -235.19454 -0.6134755 0.11839541 0.26273124 -2.2215532 -235.19454 0 1622800 -235.19456 -235.19456 -0.20982692 -1.2984462 0.037919477 0.63104593 -235.19456 0 1622900 -235.19456 -235.19456 -0.068306034 -0.057666592 -0.14268677 -0.0045647387 -235.19456 0 1623000 -235.19456 -235.19456 -0.0050685968 -0.0067850494 -0.013906279 0.0054855376 -235.19456 0 1623100 -235.19456 -235.19456 -0.0091283971 -0.008360719 -0.0099890639 -0.0090354085 -235.19456 0 1623200 -235.19456 -235.19456 -0.0023802115 -0.0033025627 -0.0049494961 0.0011114243 -235.19456 0 1623300 -235.19456 -235.19456 -0.0037193673 -0.0049013199 -0.0029396649 -0.003317117 -235.19456 0 1623355 -235.19456 -235.19456 0.0013544831 0.002964661 -0.001620602 0.0027193903 -235.19456 0 Loop time of 1.86682 on 1 procs for 2553 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.179558217 -235.194562416 -235.194562416 Force two-norm initial, final = 1.39058 9.36403e-06 Force max component initial, final = 1.19773 6.3666e-06 Final line search alpha, max atom move = 1 6.3666e-06 Iterations, force evaluations = 2553 5105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82988 | 0.82988 | 0.82988 | 0.0 | 44.45 Neigh | 0.7634 | 0.7634 | 0.7634 | 0.0 | 40.89 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 5.40 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.02 Modify | 0.0022275 | 0.0022275 | 0.0022275 | 0.0 | 0.12 Other | | 0.1701 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 3151 Dangerous builds = 2819 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623355 -235.19425 -235.19425 -24.564622 -18.996159 -20.670589 -34.027118 -235.19425 0 1623400 -235.19426 -235.19426 -4.3743407 -5.3394119 -5.5758235 -2.2077868 -235.19426 0 1623500 -235.19428 -235.19428 -0.10982225 -0.28500436 0.21811465 -0.26257705 -235.19428 0 1623600 -235.19428 -235.19428 0.040867464 0.0038057941 0.10149241 0.017304189 -235.19428 0 1623700 -235.19428 -235.19428 0.036937958 0.010186897 0.068344766 0.03228221 -235.19428 0 1623800 -235.19428 -235.19428 -0.0011307126 0.001737123 0.012732752 -0.017862012 -235.19428 0 1623900 -235.19428 -235.19428 0.0013157466 0.0051563249 0.001432569 -0.0026416541 -235.19428 0 1624000 -235.19428 -235.19428 0.002769633 0.0055235084 -0.0057794322 0.0085648229 -235.19428 0 1624072 -235.19428 -235.19428 -1.770164e-05 5.950676e-05 0.00011419682 -0.0002268085 -235.19428 0 Loop time of 0.242262 on 1 procs for 717 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194252314 -235.194276839 -235.194276839 Force two-norm initial, final = 0.0952342 4.69699e-06 Force max component initial, final = 0.0730771 1.5351e-06 Final line search alpha, max atom move = 1 1.5351e-06 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15727 | 0.15727 | 0.15727 | 0.0 | 64.92 Neigh | 0.035447 | 0.035447 | 0.035447 | 0.0 | 14.63 Comm | 0.013464 | 0.013464 | 0.013464 | 0.0 | 5.56 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.05 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.25 Other | | 0.03536 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 194 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624072 -235.19296 -235.19296 279.60801 196.92042 232.64126 409.26236 -235.19296 0 1624100 -235.19531 -235.19531 -7.4165287 -13.547901 -13.103103 4.4014182 -235.19531 0 1624200 -235.1954 -235.1954 4.6872163 7.2025682 7.5453165 -0.68623594 -235.1954 0 1624300 -235.19546 -235.19546 -8.261522 -7.4441653 -7.4106175 -9.9297832 -235.19546 0 1624400 -235.1955 -235.1955 -3.1578042 -6.361239 -6.787846 3.6756725 -235.1955 0 1624500 -235.19574 -235.19574 -1.8119934 -5.5491683 -4.6276716 4.7408595 -235.19574 0 1624600 -235.19575 -235.19575 -0.14982184 -1.551481 1.1539976 -0.051982071 -235.19575 0 1624700 -235.19576 -235.19576 -0.23268391 0.17107885 -0.47880626 -0.39032432 -235.19576 0 1624800 -235.19576 -235.19576 -0.29175153 -0.68790891 -0.17019715 -0.01714854 -235.19576 0 1624900 -235.19576 -235.19576 -0.0019960347 0.00096763074 -0.0016894966 -0.0052662383 -235.19576 0 1624996 -235.19576 -235.19576 -0.0053993526 0.0024402929 0.0016249375 -0.020263288 -235.19576 0 Loop time of 0.416161 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192956357 -235.195756753 -235.195756753 Force two-norm initial, final = 1.10144 5.29817e-05 Force max component initial, final = 0.878905 4.35166e-05 Final line search alpha, max atom move = 1 4.35166e-05 Iterations, force evaluations = 924 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21214 | 0.21214 | 0.21214 | 0.0 | 50.97 Neigh | 0.12964 | 0.12964 | 0.12964 | 0.0 | 31.15 Comm | 0.02598 | 0.02598 | 0.02598 | 0.0 | 6.24 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.04 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.19 Other | | 0.04747 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 690 Dangerous builds = 601 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624996 -235.19604 -235.19604 281.33554 211.1184 236.34649 396.54173 -235.19604 0 1625000 -235.19712 -235.19712 235.70417 348.16526 178.07443 180.87283 -235.19712 0 1625100 -235.19807 -235.19807 -12.232194 -15.102956 -15.348514 -6.2451119 -235.19807 0 1625200 -235.19814 -235.19814 -4.5521546 -1.5075782 -1.3292373 -10.819648 -235.19814 0 1625300 -235.19818 -235.19818 5.0740679 2.7932688 2.662979 9.765956 -235.19818 0 1625400 -235.19833 -235.19833 0.5345721 4.7503844 5.0256947 -8.1723628 -235.19833 0 1625500 -235.1984 -235.1984 0.96398055 -1.0532961 -2.0711602 6.016398 -235.1984 0 1625600 -235.19842 -235.19842 -1.8497521 -1.4452265 -2.2404799 -1.8635498 -235.19842 0 1625700 -235.19842 -235.19842 0.13291162 0.08656341 0.12415127 0.18802019 -235.19842 0 1625800 -235.19842 -235.19842 0.02758372 -0.045623632 0.077153019 0.051221775 -235.19842 0 1625900 -235.19842 -235.19842 0.015145051 0.046182337 -0.013865868 0.013118685 -235.19842 0 1626000 -235.19842 -235.19842 0.024412891 0.069077228 -0.037439856 0.041601301 -235.19842 0 1626100 -235.19842 -235.19842 0.007091463 -0.01373144 0.025643079 0.0093627494 -235.19842 0 1626200 -235.19842 -235.19842 0.0049679591 0.0048494085 0.0077284543 0.0023260145 -235.19842 0 1626214 -235.19842 -235.19842 0.0039483987 0.0033925141 0.0076866566 0.00076602532 -235.19842 0 Loop time of 0.555597 on 1 procs for 1218 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196038971 -235.198420174 -235.198420174 Force two-norm initial, final = 1.09542 1.83109e-05 Force max component initial, final = 0.851903 1.65174e-05 Final line search alpha, max atom move = 1 1.65174e-05 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29305 | 0.29305 | 0.29305 | 0.0 | 52.75 Neigh | 0.16271 | 0.16271 | 0.16271 | 0.0 | 29.28 Comm | 0.033301 | 0.033301 | 0.033301 | 0.0 | 5.99 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.04 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.19 Other | | 0.06526 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 760 Dangerous builds = 671 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626214 -235.19966 -235.19966 267.67729 209.095 225.10935 368.82752 -235.19966 0 1626300 -235.20124 -235.20124 5.6706205 8.9562558 9.0531795 -0.99757377 -235.20124 0 1626400 -235.20133 -235.20133 -9.4051019 -8.4789299 -8.4743698 -11.262006 -235.20133 0 1626500 -235.20138 -235.20138 -3.2474011 -6.900176 -7.019704 4.1776767 -235.20138 0 1626600 -235.20153 -235.20153 5.7313196 5.3701903 5.3727423 6.4510263 -235.20153 0 1626700 -235.20159 -235.20159 0.9385414 1.553341 1.5531707 -0.2908875 -235.20159 0 1626800 -235.2016 -235.2016 0.048265573 0.1491551 -0.42319019 0.41883181 -235.2016 0 1626900 -235.2016 -235.2016 0.0026137322 -0.0043840079 -0.0014853462 0.013710551 -235.2016 0 1627000 -235.2016 -235.2016 -0.00047208776 -0.034031049 0.0022999578 0.030314828 -235.2016 0 1627100 -235.2016 -235.2016 0.002384664 0.0019616713 0.0025367856 0.0026555352 -235.2016 0 1627200 -235.2016 -235.2016 8.8137488e-05 0.00010217503 5.6032043e-05 0.00010620539 -235.2016 0 1627300 -235.2016 -235.2016 -7.6653614e-08 -1.0209938e-07 -1.4420392e-07 1.6342461e-08 -235.2016 0 1627347 -235.2016 -235.2016 1.2910415e-08 1.1783991e-08 1.1255242e-08 1.5692013e-08 -235.2016 0 Loop time of 0.752128 on 1 procs for 1133 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199658899 -235.201597011 -235.201597011 Force two-norm initial, final = 1.03597 5.15875e-11 Force max component initial, final = 0.792651 3.37281e-11 Final line search alpha, max atom move = 1 3.37281e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38226 | 0.38226 | 0.38226 | 0.0 | 50.82 Neigh | 0.21108 | 0.21108 | 0.21108 | 0.0 | 28.06 Comm | 0.06178 | 0.06178 | 0.06178 | 0.0 | 8.21 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.03 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.14 Other | | 0.09574 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 725 Dangerous builds = 628 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627347 -235.20339 -235.20339 235.64338 189.07745 198.69834 319.15436 -235.20339 0 1627400 -235.20442 -235.20442 -6.8499244 -14.472266 -14.559233 8.4817263 -235.20442 0 1627500 -235.20454 -235.20454 4.7188463 7.4407687 7.4692738 -0.75350368 -235.20454 0 1627600 -235.20459 -235.20459 -7.481887 -6.7499219 -6.7518933 -8.9438457 -235.20459 0 1627700 -235.20463 -235.20463 -2.5525733 -5.5108359 -5.540569 3.3936851 -235.20463 0 1627800 -235.20465 -235.20465 2.5269084 3.928867 3.9434618 -0.29160351 -235.20465 0 1627900 -235.20466 -235.20466 -4.0251236 -3.4745631 -3.4743689 -5.1264387 -235.20466 0 1628000 -235.20467 -235.20467 -1.6043149 -3.4518717 -3.4697886 2.1087157 -235.20467 0 1628100 -235.20468 -235.20468 2.8864231 3.6081972 3.6173285 1.4337436 -235.20468 0 1628200 -235.20469 -235.20469 -2.4836768 -1.6739954 -1.6699331 -4.1071019 -235.20469 0 1628300 -235.20476 -235.20476 1.0589752 -0.23425276 -0.86326249 4.2744409 -235.20476 0 1628400 -235.20477 -235.20477 0.2013775 0.0037830102 0.19951455 0.40083493 -235.20477 0 1628500 -235.20477 -235.20477 0.33956813 0.39984519 0.45747176 0.16138745 -235.20477 0 1628600 -235.20477 -235.20477 0.058092492 -0.034619785 0.075984594 0.13291267 -235.20477 0 1628700 -235.20477 -235.20477 0.024188916 0.025823601 -0.014714928 0.061458075 -235.20477 0 1628800 -235.20477 -235.20477 0.00973299 0.0098395423 0.010995655 0.0083637729 -235.20477 0 1628900 -235.20477 -235.20477 0.0079108221 0.0098751491 0.0030039595 0.010853358 -235.20477 0 1629000 -235.20477 -235.20477 0.016139766 0.023595201 0.014092804 0.010731291 -235.20477 0 1629034 -235.20477 -235.20477 0.0016204502 0.0027061657 0.001796301 0.00035888395 -235.20477 0 Loop time of 1.24773 on 1 procs for 1687 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203389962 -235.204773678 -235.204773678 Force two-norm initial, final = 0.908301 1.41525e-05 Force max component initial, final = 0.686131 5.81933e-06 Final line search alpha, max atom move = 1 5.81933e-06 Iterations, force evaluations = 1687 3374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55234 | 0.55234 | 0.55234 | 0.0 | 44.27 Neigh | 0.50504 | 0.50504 | 0.50504 | 0.0 | 40.48 Comm | 0.069935 | 0.069935 | 0.069935 | 0.0 | 5.60 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.03 Modify | 0.0019121 | 0.0019121 | 0.0019121 | 0.0 | 0.15 Other | | 0.1182 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1651 Dangerous builds = 1515 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629034 -235.20673 -235.20673 187.87687 154.09155 159.07575 250.4633 -235.20673 0 1629100 -235.20724 -235.20724 -8.2642625 -17.427405 -17.440797 10.075414 -235.20724 0 1629200 -235.20738 -235.20738 4.6426711 7.3229916 7.3237053 -0.71868357 -235.20738 0 1629300 -235.20743 -235.20743 -6.6774639 -6.0367867 -6.0381389 -7.9574661 -235.20743 0 1629400 -235.20746 -235.20746 -5.5008634 -6.0549226 -6.0556403 -4.3920274 -235.20746 0 1629500 -235.20748 -235.20748 -1.5526524 -0.12029977 -0.12142882 -4.4162285 -235.20748 0 1629600 -235.20749 -235.20749 2.7419951 1.6507267 1.651925 4.9233335 -235.20749 0 1629700 -235.20749 -235.20749 -2.2142444 -2.9364083 -2.9363175 -0.77000744 -235.20749 0 1629800 -235.20754 -235.20754 1.4895718 3.9547729 3.9529325 -3.4389902 -235.20754 0 1629900 -235.20755 -235.20755 4.0497567 4.8286352 2.5040159 4.8166189 -235.20755 0 1630000 -235.20755 -235.20755 0.01629632 0.0066457074 0.016232713 0.026010539 -235.20755 0 1630100 -235.20755 -235.20755 0.0012330058 0.062890582 -0.026685931 -0.032505634 -235.20755 0 1630200 -235.20755 -235.20755 -0.0040970879 -0.016214659 0.013491636 -0.0095682408 -235.20755 0 1630300 -235.20755 -235.20755 -0.013299698 -0.008515045 -0.018982675 -0.012401374 -235.20755 0 1630400 -235.20755 -235.20755 -0.0024673801 -0.0011483609 -0.0037232094 -0.00253057 -235.20755 0 1630498 -235.20755 -235.20755 -0.00035521986 0.00018675501 -0.0013229849 7.0570312e-05 -235.20755 0 Loop time of 0.962112 on 1 procs for 1464 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206733636 -235.207550744 -235.207550744 Force two-norm initial, final = 0.7217 3.07929e-06 Force max component initial, final = 0.538615 2.84548e-06 Final line search alpha, max atom move = 1 2.84548e-06 Iterations, force evaluations = 1464 2928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42198 | 0.42198 | 0.42198 | 0.0 | 43.86 Neigh | 0.37997 | 0.37997 | 0.37997 | 0.0 | 39.49 Comm | 0.057396 | 0.057396 | 0.057396 | 0.0 | 5.97 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.03 Modify | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 0.16 Other | | 0.101 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1321 Dangerous builds = 1198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630498 -235.2091 -235.2091 121.0686 101.82079 101.98147 159.40354 -235.2091 0 1630500 -235.20915 -235.20915 -29.042933 -27.837011 -27.827865 -31.463923 -235.20915 0 1630600 -235.20933 -235.20933 -4.167808 -8.9170374 -8.9098107 5.3234241 -235.20933 0 1630700 -235.20937 -235.20937 2.5251945 4.0500135 4.047074 -0.52150392 -235.20937 0 1630800 -235.20938 -235.20938 -3.4647865 -2.9487658 -2.9509446 -4.4946491 -235.20938 0 1630900 -235.20942 -235.20942 -0.32723876 -0.9318402 -0.99059822 0.94072212 -235.20942 0 1631000 -235.20943 -235.20943 -0.066172866 -0.07979999 -0.13300447 0.014285861 -235.20943 0 1631100 -235.20943 -235.20943 0.032131134 -0.072760406 0.14043013 0.028723678 -235.20943 0 1631200 -235.20943 -235.20943 0.013848028 0.011840785 0.015721441 0.013981858 -235.20943 0 1631300 -235.20943 -235.20943 -0.00034299192 -0.00044775788 0.00041226434 -0.00099348223 -235.20943 0 1631400 -235.20943 -235.20943 -0.0026996519 -0.000313622 -0.0042347174 -0.0035506162 -235.20943 0 1631500 -235.20943 -235.20943 -0.00029918333 -0.0022073333 0.0031196162 -0.0018098328 -235.20943 0 1631561 -235.20943 -235.20943 1.6032306e-05 2.1362037e-05 1.467974e-05 1.2055142e-05 -235.20943 0 Loop time of 0.566314 on 1 procs for 1063 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 = -235.209099868 -235.209425702 -235.209425702 Force two-norm initial, final = 0.463932 2.91734e-07 Force max component initial, final = 0.342874 5.25998e-08 Final line search alpha, max atom move = 0.5 2.62999e-08 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29807 | 0.29807 | 0.29807 | 0.0 | 52.63 Neigh | 0.16192 | 0.16192 | 0.16192 | 0.0 | 28.59 Comm | 0.034661 | 0.034661 | 0.034661 | 0.0 | 6.12 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.04 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.20 Other | | 0.07031 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 675 Dangerous builds = 616 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631561 -235.20988 -235.20988 30.673168 26.405464 25.553237 40.060804 -235.20988 0 1631600 -235.2099 -235.2099 0.50843064 0.94076962 0.95747459 -0.3729523 -235.2099 0 1631700 -235.2099 -235.2099 0.22392811 0.4261358 0.074022343 0.1716262 -235.2099 0 1631800 -235.2099 -235.2099 0.00071826989 -0.00020876012 -0.00033949801 0.0027030678 -235.2099 0 1631899 -235.2099 -235.2099 -0.0017259269 -0.0014107118 -0.0028964141 -0.00087065492 -235.2099 0 Loop time of 0.133474 on 1 procs for 338 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 = -235.209878009 -235.209898625 -235.209898625 Force two-norm initial, final = 0.117386 1.02263e-05 Force max component initial, final = 0.0861831 6.23125e-06 Final line search alpha, max atom move = 1 6.23125e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094992 | 0.094992 | 0.094992 | 0.0 | 71.17 Neigh | 0.0096848 | 0.0096848 | 0.0096848 | 0.0 | 7.26 Comm | 0.0068514 | 0.0068514 | 0.0068514 | 0.0 | 5.13 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.04 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.26 Other | | 0.02154 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 37 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631899 -235.20868 -235.20868 -72.437083 -61.907911 -61.245257 -94.158081 -235.20868 0 1631900 -235.20869 -235.20869 -20.671617 -11.395363 -10.762229 -39.857259 -235.20869 0 1632000 -235.20879 -235.20879 1.5866474 1.32742 1.1487331 2.2837891 -235.20879 0 1632100 -235.20879 -235.20879 -0.087627975 -0.24660837 0.048089446 -0.064365004 -235.20879 0 1632200 -235.20879 -235.20879 -0.12050218 -0.11447004 -0.076920688 -0.17011581 -235.20879 0 1632300 -235.20879 -235.20879 0.010676039 0.017374802 0.0053007875 0.0093525258 -235.20879 0 1632400 -235.20879 -235.20879 0.0022851597 0.0016712054 0.0033079171 0.0018763564 -235.20879 0 1632454 -235.20879 -235.20879 0.00038618072 0.0014036454 -0.00050668443 0.00026158118 -235.20879 0 Loop time of 0.333967 on 1 procs for 555 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208678242 -235.208788588 -235.208788588 Force two-norm initial, final = 0.276906 3.66106e-06 Force max component initial, final = 0.202571 3.01961e-06 Final line search alpha, max atom move = 1 3.01961e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21843 | 0.21843 | 0.21843 | 0.0 | 65.41 Neigh | 0.020424 | 0.020424 | 0.020424 | 0.0 | 6.12 Comm | 0.028214 | 0.028214 | 0.028214 | 0.0 | 8.45 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.04 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.17 Other | | 0.06619 | | | 19.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 82 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632454 -235.20594 -235.20594 -157.69908 -132.62224 -135.11097 -205.36402 -235.20594 0 1632500 -235.20639 -235.20639 -5.5308518 -5.1592693 -5.1626492 -6.2706368 -235.20639 0 1632600 -235.2064 -235.2064 -1.6116578 -3.5138511 -3.5162146 2.1950924 -235.2064 0 1632700 -235.20641 -235.20641 2.979021 3.6747037 3.6773295 1.5850297 -235.20641 0 1632800 -235.20643 -235.20643 3.2103859 8.7925987 8.7996114 -7.9610522 -235.20643 0 1632900 -235.20646 -235.20646 -4.9377787 -5.3218926 -6.569927 -2.9215165 -235.20646 0 1633000 -235.20646 -235.20646 1.3741689 1.5849839 2.0322391 0.50528376 -235.20646 0 1633100 -235.20646 -235.20646 0.018667553 -0.20580112 -0.04613756 0.30794134 -235.20646 0 1633200 -235.20646 -235.20646 0.0034093691 -0.0022119459 0.0055057119 0.0069343413 -235.20646 0 1633300 -235.20646 -235.20646 2.2329974e-05 -1.1106399e-05 8.2386352e-05 -4.29003e-06 -235.20646 0 1633380 -235.20646 -235.20646 2.4508112e-06 2.4282452e-06 3.4845696e-06 1.4396187e-06 -235.20646 0 Loop time of 0.652257 on 1 procs for 926 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205942409 -235.206464554 -235.206464554 Force two-norm initial, final = 0.602932 1.14976e-08 Force max component initial, final = 0.441779 7.49504e-09 Final line search alpha, max atom move = 1 7.49504e-09 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37396 | 0.37396 | 0.37396 | 0.0 | 57.33 Neigh | 0.17399 | 0.17399 | 0.17399 | 0.0 | 26.68 Comm | 0.034155 | 0.034155 | 0.034155 | 0.0 | 5.24 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.19 Other | | 0.06874 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 648 Dangerous builds = 568 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633380 -235.20245 -235.20245 -216.36447 -178.05201 -186.98756 -284.05385 -235.20245 0 1633400 -235.20313 -235.20313 -17.789103 -29.659723 -28.995017 5.2874315 -235.20313 0 1633500 -235.20346 -235.20346 -0.44812198 -0.93832553 -0.38816959 -0.017870807 -235.20346 0 1633600 -235.20347 -235.20347 1.5745552 2.1322878 1.4577074 1.1336705 -235.20347 0 1633700 -235.20348 -235.20348 0.955213 1.769654 0.64125298 0.45473198 -235.20348 0 1633800 -235.20348 -235.20348 -0.34922448 -0.32057074 -0.35512826 -0.37197442 -235.20348 0 1633900 -235.20348 -235.20348 0.0089116947 0.0091899611 0.0076230617 0.0099220614 -235.20348 0 1634000 -235.20348 -235.20348 0.0025343359 0.0048605957 0.0027922974 -4.9885311e-05 -235.20348 0 1634100 -235.20348 -235.20348 0.0052495648 0.0071059483 0.0026990389 0.0059437073 -235.20348 0 1634200 -235.20348 -235.20348 -4.4405481e-06 5.8204432e-05 -6.4923743e-05 -6.6023331e-06 -235.20348 0 1634241 -235.20348 -235.20348 1.9845362e-06 -3.8077018e-06 -5.835981e-09 9.7671463e-06 -235.20348 0 Loop time of 0.377163 on 1 procs for 861 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 = -235.202446558 -235.20347888 -235.20347888 Force two-norm initial, final = 0.828459 3.09658e-08 Force max component initial, final = 0.61094 2.10042e-08 Final line search alpha, max atom move = 1 2.10042e-08 Iterations, force evaluations = 861 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24779 | 0.24779 | 0.24779 | 0.0 | 65.70 Neigh | 0.050111 | 0.050111 | 0.050111 | 0.0 | 13.29 Comm | 0.020057 | 0.020057 | 0.020057 | 0.0 | 5.32 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.05 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.25 Other | | 0.05807 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 188 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634241 -235.19868 -235.19868 -256.48353 -206.54313 -222.6038 -340.30366 -235.19868 0 1634300 -235.19957 -235.19957 27.73979 21.342378 21.225882 40.651111 -235.19957 0 1634400 -235.19994 -235.19994 -15.949531 -20.175821 -20.400598 -7.2721739 -235.19994 0 1634500 -235.20003 -235.20003 -5.5194551 -2.5565831 -2.4477494 -11.554033 -235.20003 0 1634600 -235.20008 -235.20008 2.5318077 0.34203868 0.26125343 6.9921309 -235.20008 0 1634700 -235.2001 -235.2001 -5.5549484 -6.8698911 -6.9432784 -2.8516756 -235.2001 0 1634800 -235.20012 -235.20012 -2.2514514 -0.5421401 -0.47611114 -5.7361029 -235.20012 0 1634900 -235.20013 -235.20013 3.132334 1.8710399 1.829194 5.6967682 -235.20013 0 1635000 -235.20022 -235.20022 -1.6419516 -1.8171105 -1.8303218 -1.2784226 -235.20022 0 1635100 -235.20024 -235.20024 -1.8781245 -0.39104445 -3.057789 -2.1855401 -235.20024 0 1635200 -235.20025 -235.20025 0.053485335 -0.0019717065 0.11123193 0.051195781 -235.20025 0 1635300 -235.20025 -235.20025 -0.0038773318 0.024760334 0.01236319 -0.048755519 -235.20025 0 1635376 -235.20025 -235.20025 0.017291865 0.028968111 0.0051836064 0.017723878 -235.20025 0 Loop time of 0.928396 on 1 procs for 1135 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198682475 -235.200247641 -235.200247641 Force two-norm initial, final = 0.984148 7.59514e-05 Force max component initial, final = 0.73173 6.227e-05 Final line search alpha, max atom move = 1 6.227e-05 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35892 | 0.35892 | 0.35892 | 0.0 | 38.66 Neigh | 0.41882 | 0.41882 | 0.41882 | 0.0 | 45.11 Comm | 0.057698 | 0.057698 | 0.057698 | 0.0 | 6.21 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.13 Other | | 0.0915 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1434 Dangerous builds = 1363 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635376 -235.19521 -235.19521 -275.88841 -214.6476 -241.32707 -371.69057 -235.19521 0 1635400 -235.19584 -235.19584 -44.620146 -39.198981 -39.048175 -55.613283 -235.19584 0 1635500 -235.19664 -235.19664 -3.8406435 -14.405738 -15.303484 18.187292 -235.19664 0 1635600 -235.19687 -235.19687 3.7338358 7.575031 7.9457883 -4.3193119 -235.19687 0 1635700 -235.19696 -235.19696 -6.5072396 -5.6855558 -5.6481019 -8.1880611 -235.19696 0 1635800 -235.197 -235.197 -2.6304284 -5.7244981 -6.0056308 3.8388437 -235.197 0 1635900 -235.19703 -235.19703 2.5793396 4.2047228 4.3663231 -0.83302725 -235.19703 0 1636000 -235.19705 -235.19705 -4.854091 -4.2160081 -4.1878677 -6.1583971 -235.19705 0 1636100 -235.19715 -235.19715 -4.7902111 -4.0174072 -3.9805934 -6.3726327 -235.19715 0 1636200 -235.19721 -235.19721 2.1771279 3.0511292 0.80279184 2.6774626 -235.19721 0 1636300 -235.19721 -235.19721 -1.5252197 -1.7600876 -1.3771672 -1.4384044 -235.19721 0 1636400 -235.19721 -235.19721 -0.1622655 -0.069705346 -0.30890824 -0.10818292 -235.19721 0 1636500 -235.19722 -235.19722 -0.030597743 -0.13751955 0.09531243 -0.049586108 -235.19722 0 1636596 -235.19722 -235.19722 0.002404123 0.014272166 0.0032569314 -0.010316729 -235.19722 0 Loop time of 1.00195 on 1 procs for 1220 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19520642 -235.197215156 -235.197215156 Force two-norm initial, final = 1.06228 4.40283e-05 Force max component initial, final = 0.798966 3.06676e-05 Final line search alpha, max atom move = 1 3.06676e-05 Iterations, force evaluations = 1220 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40255 | 0.40255 | 0.40255 | 0.0 | 40.18 Neigh | 0.40325 | 0.40325 | 0.40325 | 0.0 | 40.25 Comm | 0.10619 | 0.10619 | 0.10619 | 0.0 | 10.60 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.03 Modify | 0.0013542 | 0.0013542 | 0.0013542 | 0.0 | 0.14 Other | | 0.08834 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1470 Dangerous builds = 1414 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636596 -235.19265 -235.19265 -273.4474 -200.81559 -241.84401 -377.68259 -235.19265 0 1636600 -235.19298 -235.19298 -26.465494 -43.144707 -39.865478 3.6137025 -235.19298 0 1636700 -235.19408 -235.19408 9.6080303 18.210097 19.77654 -9.1625458 -235.19408 0 1636800 -235.19484 -235.19484 2.4584257 3.2756765 3.4029058 0.69669467 -235.19484 0 1636900 -235.19485 -235.19485 -2.5423524 -1.8118384 -1.7199557 -4.0952632 -235.19485 0 1637000 -235.19492 -235.19492 4.436913 4.9917389 7.8238634 0.49513674 -235.19492 0 1637100 -235.19494 -235.19494 -2.2515497 -1.9181833 -2.8344781 -2.0019877 -235.19494 0 1637200 -235.19494 -235.19494 -0.063556275 -0.049624096 -0.070733758 -0.07031097 -235.19494 0 1637300 -235.19494 -235.19494 0.17773461 0.28290512 0.14337758 0.10692111 -235.19494 0 1637400 -235.19494 -235.19494 -8.2522959e-05 0.0014568664 -0.0033155362 0.0016111009 -235.19494 0 1637500 -235.19494 -235.19494 -9.2436897e-07 6.1736629e-06 -1.5708828e-06 -7.375887e-06 -235.19494 0 1637600 -235.19494 -235.19494 -7.3199721e-07 -2.086293e-06 -9.4826225e-08 -1.4872393e-08 -235.19494 0 1637619 -235.19494 -235.19494 6.7159867e-09 2.6326596e-07 -4.0959632e-08 -2.0215837e-07 -235.19494 0 Loop time of 0.833188 on 1 procs for 1023 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19265465 -235.194944974 -235.194944974 Force two-norm initial, final = 1.05989 7.27099e-10 Force max component initial, final = 0.81156 5.65459e-10 Final line search alpha, max atom move = 1 5.65459e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47736 | 0.47736 | 0.47736 | 0.0 | 57.29 Neigh | 0.18928 | 0.18928 | 0.18928 | 0.0 | 22.72 Comm | 0.081943 | 0.081943 | 0.081943 | 0.0 | 9.83 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.13 Other | | 0.08333 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 712 Dangerous builds = 640 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637619 -235.19194 -235.19194 -259.42375 -172.70816 -227.4993 -378.06379 -235.19194 0 1637700 -235.19491 -235.19491 -4.5509745 -1.6185238 -1.0940054 -10.940394 -235.19491 0 1637800 -235.19492 -235.19492 2.8470529 1.7702315 1.5909621 5.1799649 -235.19492 0 1637900 -235.19493 -235.19493 -3.0848673 -3.8539918 -4.0609042 -1.3397058 -235.19493 0 1638000 -235.195 -235.195 -21.35139 -27.451502 -29.094673 -7.5079948 -235.195 0 1638100 -235.19506 -235.19506 0.69855749 2.0043842 2.2737211 -2.1824329 -235.19506 0 1638200 -235.19507 -235.19507 -0.075331052 -0.23084577 -0.24768744 0.25254005 -235.19507 0 1638300 -235.19508 -235.19508 0.55106665 0.33714661 0.74026802 0.57578533 -235.19508 0 1638400 -235.19508 -235.19508 -0.10667545 -0.087453571 -0.15598541 -0.076587355 -235.19508 0 1638464 -235.19508 -235.19508 -0.013511581 -0.015211444 -0.017346584 -0.0079767142 -235.19508 0 Loop time of 0.827296 on 1 procs for 845 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191944378 -235.195076736 -235.195076736 Force two-norm initial, final = 1.02247 5.40025e-05 Force max component initial, final = 0.812082 3.72471e-05 Final line search alpha, max atom move = 1 3.72471e-05 Iterations, force evaluations = 845 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38372 | 0.38372 | 0.38372 | 0.0 | 46.38 Neigh | 0.30529 | 0.30529 | 0.30529 | 0.0 | 36.90 Comm | 0.058675 | 0.058675 | 0.058675 | 0.0 | 7.09 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.08 Other | | 0.07882 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 770 Dangerous builds = 671 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638464 -235.20174 -235.20174 -286.24322 -165.48543 -223.44638 -469.79783 -235.20174 0 1638500 -235.21049 -235.21049 -154.74561 -98.040159 -215.47379 -150.7229 -235.21049 0 1638600 -235.21104 -235.21104 -6.840271 -8.2596024 -8.7288034 -3.5324073 -235.21104 0 1638700 -235.21107 -235.21107 -2.7403053 -1.0180138 -0.60576541 -6.5971366 -235.21107 0 1638800 -235.21108 -235.21108 2.9917142 1.7963093 1.5323924 5.6464408 -235.21108 0 1638900 -235.21109 -235.21109 -3.9451896 -4.7395886 -5.0024438 -2.0935365 -235.21109 0 1639000 -235.2111 -235.2111 -1.545093 -0.29261754 0.012576191 -4.3552376 -235.2111 0 1639100 -235.21111 -235.21111 2.7757309 1.8031704 1.5923279 4.9316944 -235.21111 0 1639200 -235.21112 -235.21112 -3.1599128 -3.8999541 -4.1384784 -1.441306 -235.21112 0 1639300 -235.21113 -235.21113 -1.2465846 -0.077347599 0.21093747 -3.8733438 -235.21113 0 1639400 -235.21114 -235.21114 2.595492 1.6796005 1.4797211 4.6271542 -235.21114 0 1639500 -235.21114 -235.21114 -2.7503424 -3.4464462 -3.6677347 -1.1368464 -235.21114 0 1639600 -235.21115 -235.21115 -1.0496448 0.096192538 0.38082403 -3.6259509 -235.21115 0 1639700 -235.21116 -235.21116 2.4010483 1.5088847 1.3120433 4.3822169 -235.21116 0 1639800 -235.21117 -235.21117 -2.4211966 -3.0672574 -3.2707136 -0.92561892 -235.21117 0 1639900 -235.21118 -235.21118 8.5956845 7.5596927 7.4135557 10.813805 -235.21118 0 1640000 -235.21137 -235.21137 -0.12843318 0.11243943 0.24319512 -0.7409341 -235.21137 0 1640100 -235.21137 -235.21137 -0.029884189 0.32705669 -0.43892106 0.022211799 -235.21137 0 1640200 -235.21137 -235.21137 0.35459541 0.443034 0.28284398 0.33790824 -235.21137 0 1640300 -235.2114 -235.2114 -1.2960631 -1.0778115 -1.0589953 -1.7513826 -235.2114 0 1640400 -235.21333 -235.21333 -12.333574 -11.077325 -10.835506 -15.087891 -235.21333 0 1640500 -235.21343 -235.21343 -5.8881963 -10.971747 -12.698398 6.0055557 -235.21343 0 1640600 -235.21353 -235.21353 5.6005608 8.2714491 9.2053497 -0.67511631 -235.21353 0 1640700 -235.21363 -235.21363 -12.183965 -11.038085 -10.827894 -14.685917 -235.21363 0 1640800 -235.21373 -235.21373 -5.8670379 -10.916443 -12.652301 5.9676307 -235.21373 0 1640900 -235.21383 -235.21383 5.5790796 8.1833009 9.1280999 -0.57416202 -235.21383 0 1641000 -235.21393 -235.21393 -11.986656 -10.881772 -10.663483 -14.414713 -235.21393 0 1641100 -235.21403 -235.21403 -5.8534336 -10.801358 -12.592245 5.8333027 -235.21403 0 1641200 -235.21412 -235.21412 5.5093165 7.9835258 8.930764 -0.3863402 -235.21412 0 1641300 -235.21422 -235.21422 -11.653429 -10.611031 -10.387848 -13.961407 -235.21422 0 1641400 -235.21431 -235.21431 -5.7736952 -10.569525 -12.397802 5.6462419 -235.21431 0 1641500 -235.21439 -235.21439 5.3675392 7.6918279 8.629774 -0.21898428 -235.21439 0 1641600 -235.21448 -235.21448 -11.170364 -10.199095 -9.9729386 -13.339058 -235.21448 0 1641700 -235.21456 -235.21456 -5.6057435 -10.191994 -12.028365 5.4031285 -235.21456 0 1641800 -235.21465 -235.21465 5.1716301 7.3242627 8.2418148 -0.051187413 -235.21465 0 1641900 -235.21473 -235.21473 -10.604574 -9.7112386 -9.4821436 -12.620341 -235.21473 0 1642000 -235.2148 -235.2148 -5.3837379 -9.7270675 -11.562819 5.138673 -235.2148 0 1642100 -235.21487 -235.21487 4.9319315 6.9195459 7.8116227 0.064625863 -235.21487 0 1642200 -235.21494 -235.21494 -9.9526198 -9.1322999 -8.9056382 -11.819921 -235.21494 0 1642300 -235.21501 -235.21501 -5.0838567 -9.147265 -10.936145 4.8318394 -235.21501 0 1642400 -235.21507 -235.21507 4.636054 6.4533158 7.3028332 0.152013 -235.21507 0 1642500 -235.21513 -235.21513 -9.2188741 -8.478021 -8.259077 -10.919524 -235.21513 0 1642600 -235.21519 -235.21519 -4.7342922 -8.4866002 -10.196878 4.4806013 -235.21519 0 1642700 -235.21524 -235.21524 4.2953782 5.9386331 6.7319468 0.21555452 -235.21524 0 1642800 -235.2153 -235.2153 -8.4303259 -7.7602776 -7.5522474 -9.9784526 -235.2153 0 1642900 -235.21534 -235.21534 -4.3213109 -7.7425255 -9.3389127 4.1175054 -235.21534 0 1643000 -235.21539 -235.21539 3.9357029 5.4245328 6.158177 0.22439886 -235.21539 0 1643100 -235.21543 -235.21543 -7.6278158 -7.0182525 -6.8236557 -9.0415391 -235.21543 0 1643200 -235.21547 -235.21547 -3.8839061 -6.9709141 -8.4274879 3.7466837 -235.21547 0 1643300 -235.21551 -235.21551 3.5662725 4.9078676 5.5766127 0.21433711 -235.21551 0 1643400 -235.21554 -235.21554 -6.8565774 -6.3085285 -6.1292341 -8.1319698 -235.21554 0 1643464 -235.21556 -235.21556 -3.5338105 -6.3423529 -7.6844282 3.4253495 -235.21556 0 Loop time of 4.29624 on 1 procs for 5000 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.201737394 -235.215561004 -235.215561178 Force two-norm initial, final = 1.18198 0.0250415 Force max component initial, final = 1.00871 0.0164998 Final line search alpha, max atom move = 0.212914 0.00351304 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6754 | 1.6754 | 1.6754 | 0.0 | 39.00 Neigh | 2.0466 | 2.0466 | 2.0466 | 0.0 | 47.64 Comm | 0.23558 | 0.23558 | 0.23558 | 0.0 | 5.48 Output | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.02 Modify | 0.0046515 | 0.0046515 | 0.0046515 | 0.0 | 0.11 Other | | 0.3332 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5878 Ave neighs/atom = 50.6724 Neighbor list builds = 7686 Dangerous builds = 6876 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643464 -235.24318 -235.24318 -262.71667 -144.81195 -201.84708 -441.491 -235.24318 0 1643500 -235.24532 -235.24532 -71.737431 -65.24969 -62.705968 -87.256635 -235.24532 0 1643600 -235.24763 -235.24763 -22.297412 -39.351878 -50.977543 23.437186 -235.24763 0 1643700 -235.24873 -235.24873 17.505513 24.097154 28.804463 -0.38507899 -235.24873 0 1643800 -235.24951 -235.24951 -31.812579 -28.869926 -27.614158 -38.953653 -235.24951 0 1643900 -235.25659 -235.25659 -15.64284 -26.965576 -33.907407 13.944463 -235.25659 0 1644000 -235.25705 -235.25705 10.727554 15.12577 17.862052 -0.8051596 -235.25705 0 1644100 -235.25736 -235.25736 -20.092518 -18.202465 -17.538993 -24.536097 -235.25736 0 1644200 -235.25765 -235.25765 -7.5051599 -14.343757 -18.34265 10.170927 -235.25765 0 1644300 -235.25785 -235.25785 7.5986603 10.875469 12.854451 -0.93393867 -235.25785 0 1644400 -235.25803 -235.25803 -15.650967 -14.158325 -13.640035 -19.15454 -235.25803 0 1644500 -235.25818 -235.25818 -7.2863298 -12.817005 -16.01361 6.971625 -235.25818 0 1644600 -235.25838 -235.25838 5.9884129 8.5947776 10.148535 -0.77807403 -235.25838 0 1644700 -235.25849 -235.25849 -12.369513 -11.186071 -10.773957 -15.14851 -235.25849 0 1644800 -235.25859 -235.25859 -5.7590906 -10.147104 -12.658941 5.5287733 -235.25859 0 1644900 -235.25869 -235.25869 3.8045575 5.9984014 7.2730879 -1.8578168 -235.25869 0 1645000 -235.25876 -235.25876 -10.028551 -9.073738 -8.741107 -12.270807 -235.25876 0 1645100 -235.25883 -235.25883 -4.6866433 -8.2585807 -10.29262 4.4912708 -235.25883 0 1645200 -235.25888 -235.25888 3.9485476 5.6991034 6.7313532 -0.5848139 -235.25888 0 1645300 -235.25896 -235.25896 4.9885282 2.7623901 1.6483114 10.554883 -235.25896 0 1645400 -235.259 -235.259 -8.1179293 -9.6302634 -10.60295 -4.1205748 -235.259 0 1645500 -235.25904 -235.25904 -3.497121 -1.5800126 -0.6008228 -8.3105275 -235.25904 0 1645600 -235.25907 -235.25907 4.1964493 2.3192707 1.3810941 8.888983 -235.25907 0 1645700 -235.2591 -235.2591 -6.8969668 -8.1834181 -9.0089683 -3.4985142 -235.2591 0 1645800 -235.25912 -235.25912 -3.0504998 -1.3780297 -0.52406117 -7.2494086 -235.25912 0 1645900 -235.25915 -235.25915 3.7935783 2.2915497 1.5488013 7.5403839 -235.25915 0 1646000 -235.25917 -235.25917 -5.7678998 -6.7976807 -7.4626288 -3.04339 -235.25917 0 1646100 -235.25919 -235.25919 -2.7773196 -1.229121 -0.43761074 -6.6652269 -235.25919 0 1646200 -235.25921 -235.25921 3.482554 2.2825306 1.6972003 6.4679312 -235.25921 0 1646300 -235.25922 -235.25922 -4.9793853 -5.8321129 -6.3860571 -2.7199858 -235.25922 0 1646400 -235.25924 -235.25924 -2.4032812 -0.99459651 -0.27184365 -5.9434033 -235.25924 0 1646500 -235.25925 -235.25925 3.1039784 2.0165046 1.4844042 5.8110265 -235.25925 0 1646600 -235.25927 -235.25927 -4.424634 -5.1838921 -5.6768658 -2.4131439 -235.25927 0 1646700 -235.25928 -235.25928 -1.9887931 -0.7278952 -0.077627121 -5.1608571 -235.25928 0 1646800 -235.25929 -235.25929 2.833243 1.819986 1.3226766 5.3570663 -235.25929 0 1646900 -235.2593 -235.2593 -3.973978 -4.6652007 -5.1129345 -2.1437986 -235.2593 0 1647000 -235.25931 -235.25931 -1.687146 -0.5373534 0.058162767 -4.5822472 -235.25931 0 1647100 -235.25932 -235.25932 2.734942 1.8069211 1.353639 5.0442658 -235.25932 0 1647200 -235.25933 -235.25933 -3.5079067 -4.1685796 -4.5911702 -1.7639703 -235.25933 0 1647300 -235.25934 -235.25934 -1.4579008 -0.38078995 0.17940425 -4.1723167 -235.25934 0 1647400 -235.25935 -235.25935 2.6814911 1.8297678 1.4167254 4.7979801 -235.25935 0 1647500 -235.25936 -235.25936 -3.1109524 -3.7388846 -4.1364055 -1.4575672 -235.25936 0 1647600 -235.25937 -235.25937 -1.2474346 -0.20550419 0.339396 -3.8761955 -235.25937 0 1647700 -235.25938 -235.25938 2.2944859 1.4931739 1.1001805 4.2901033 -235.25938 0 1647800 -235.25938 -235.25938 -2.7434407 -3.3415688 -3.7162011 -1.1725522 -235.25938 0 1647900 -235.25939 -235.25939 -1.0638741 -0.037313893 0.5026653 -3.6569737 -235.25939 0 1648000 -235.2594 -235.2594 2.3321722 1.5376257 1.148723 4.310168 -235.2594 0 1648100 -235.25941 -235.25941 -2.410414 -2.9613088 -3.3042054 -0.96572785 -235.25941 0 1648200 -235.25941 -235.25941 -0.89261157 0.21262255 0.79839027 -3.6888475 -235.25941 0 1648300 -235.25961 -235.25961 0.22245523 -0.039150234 1.3745195 -0.66800353 -235.25961 0 1648400 -235.25961 -235.25961 -0.87993565 -1.0508409 -1.3720841 -0.21688198 -235.25961 0 1648464 -235.25961 -235.25961 -0.76574166 -0.99627594 -0.67963261 -0.62131643 -235.25961 0 Loop time of 3.77853 on 1 procs for 5000 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.243176509 -235.259611986 -235.25961199 Force two-norm initial, final = 1.09738 0.00291482 Force max component initial, final = 0.947616 0.0021347 Final line search alpha, max atom move = 1 0.0021347 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4257 | 1.4257 | 1.4257 | 0.0 | 37.73 Neigh | 1.7799 | 1.7799 | 1.7799 | 0.0 | 47.11 Comm | 0.27195 | 0.27195 | 0.27195 | 0.0 | 7.20 Output | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.03 Modify | 0.0043895 | 0.0043895 | 0.0043895 | 0.0 | 0.12 Other | | 0.2956 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 7994 Dangerous builds = 7185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648464 -235.31471 -235.31471 -194.62647 -57.997743 -124.50525 -401.37643 -235.31471 0 1648500 -235.31689 -235.31689 -34.549725 -17.197714 -4.9449231 -81.506539 -235.31689 0 1648600 -235.31866 -235.31866 23.598733 14.899657 8.4441888 47.452354 -235.31866 0 1648700 -235.31916 -235.31916 -21.702774 -25.204273 -28.910433 -10.993616 -235.31916 0 1648800 -235.31935 -235.31935 -6.8477395 -3.5785272 -0.83120213 -16.133489 -235.31935 0 1648900 -235.31946 -235.31946 6.9631239 4.2596863 2.0722935 14.557392 -235.31946 0 1649000 -235.31952 -235.31952 -9.7750697 -11.345767 -13.043417 -4.936025 -235.31952 0 1649100 -235.31957 -235.31957 -3.736899 -1.9332159 -0.39317783 -8.8843032 -235.31957 0 1649200 -235.31965 -235.31965 -3.2618373 -7.7381416 -11.836573 9.7892031 -235.31965 0 1649300 -235.31968 -235.31968 2.4923995 3.4147797 4.3374222 -0.27500328 -235.31968 0 1649400 -235.31969 -235.31969 -4.7178463 -4.2466028 -3.9522904 -5.9546459 -235.31969 0 1649500 -235.31971 -235.31971 -1.8807246 -3.2978892 -4.6373047 2.29302 -235.31971 0 1649600 -235.31973 -235.31973 2.2319802 2.9542613 3.683856 0.057823235 -235.31973 0 1649700 -235.31974 -235.31974 -3.5675492 -3.151295 -2.8739537 -4.677399 -235.31974 0 1649800 -235.31975 -235.31975 -1.5619099 -2.7340895 -3.8450869 1.8934468 -235.31975 0 1649900 -235.31988 -235.31988 -10.914246 -10.831418 -11.05762 -10.853701 -235.31988 0 1650000 -235.31993 -235.31993 -2.518095 -0.27343202 -2.0578025 -5.2230505 -235.31993 0 1650100 -235.31994 -235.31994 1.4709006 2.283981 0.78291156 1.3458091 -235.31994 0 1650200 -235.31994 -235.31994 0.096919569 0.10666325 0.12430914 0.059786315 -235.31994 0 1650300 -235.31994 -235.31994 -0.019037919 0.010909871 -0.063050361 -0.0049732655 -235.31994 0 1650400 -235.31994 -235.31994 -0.021018436 -0.027439723 -0.0055872786 -0.030028307 -235.31994 0 1650500 -235.31994 -235.31994 -0.15012015 -0.23156182 -0.088443559 -0.13035506 -235.31994 0 1650600 -235.31994 -235.31994 0.009107388 0.005131826 0.015286795 0.0069035432 -235.31994 0 1650700 -235.31994 -235.31994 0.015381875 0.025631083 -0.011727818 0.032242361 -235.31994 0 1650744 -235.31994 -235.31994 0.015541589 0.025316654 0.016099605 0.0052085066 -235.31994 0 Loop time of 1.33426 on 1 procs for 2280 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.314710396 -235.319938104 -235.319938104 Force two-norm initial, final = 0.922523 6.96818e-05 Force max component initial, final = 0.860643 5.42401e-05 Final line search alpha, max atom move = 1 5.42401e-05 Iterations, force evaluations = 2280 4560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57814 | 0.57814 | 0.57814 | 0.0 | 43.33 Neigh | 0.54049 | 0.54049 | 0.54049 | 0.0 | 40.51 Comm | 0.082139 | 0.082139 | 0.082139 | 0.0 | 6.16 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.03 Modify | 0.0019546 | 0.0019546 | 0.0019546 | 0.0 | 0.15 Other | | 0.1311 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 2454 Dangerous builds = 2183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650744 -235.37154 -235.37154 -135.68528 -44.418489 -68.517726 -294.11963 -235.37154 0 1650800 -235.37296 -235.37296 -45.732789 -52.681241 -61.223366 -23.293759 -235.37296 0 1650900 -235.3736 -235.3736 -10.384808 -5.7427952 -1.174177 -24.237452 -235.3736 0 1651000 -235.37379 -235.37379 8.4211784 5.4076204 2.4829434 17.372971 -235.37379 0 1651100 -235.37387 -235.37387 -15.042359 -16.772062 -19.220832 -9.1341829 -235.37387 0 1651200 -235.37392 -235.37392 -3.4740165 -1.9127944 -0.28888544 -8.2203697 -235.37392 0 1651300 -235.37395 -235.37395 4.04078 2.5426619 1.0483478 8.5313303 -235.37395 0 1651400 -235.37398 -235.37398 -5.7675789 -6.5918659 -7.703722 -3.0071488 -235.37398 0 1651500 -235.37408 -235.37408 36.686234 41.564175 48.319611 20.174917 -235.37408 0 1651600 -235.37415 -235.37415 -2.4421792 -1.7465304 -3.8873507 -1.6926565 -235.37415 0 1651700 -235.37416 -235.37416 -0.59917992 -0.46844491 -0.90127738 -0.42781747 -235.37416 0 1651800 -235.37416 -235.37416 -0.48072317 -0.66888819 -0.15395243 -0.61932887 -235.37416 0 1651900 -235.37416 -235.37416 -0.0016961502 0.00029206392 0.00077012156 -0.0061506359 -235.37416 0 1652000 -235.37416 -235.37416 -0.00039543477 -0.00086869344 0.001971287 -0.0022888979 -235.37416 0 1652100 -235.37416 -235.37416 0.00045503233 0.00067180488 -0.00016055708 0.00085384918 -235.37416 0 1652130 -235.37416 -235.37416 -1.8746936e-05 -2.0058368e-05 1.9368312e-05 -5.5550753e-05 -235.37416 0 Loop time of 0.761763 on 1 procs for 1386 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.371538636 -235.374163571 -235.374163571 Force two-norm initial, final = 0.663724 2.61565e-07 Force max component initial, final = 0.630433 1.19115e-07 Final line search alpha, max atom move = 1 1.19115e-07 Iterations, force evaluations = 1386 2772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33968 | 0.33968 | 0.33968 | 0.0 | 44.59 Neigh | 0.30363 | 0.30363 | 0.30363 | 0.0 | 39.86 Comm | 0.045676 | 0.045676 | 0.045676 | 0.0 | 6.00 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.04 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.15 Other | | 0.07137 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1338 Dangerous builds = 1176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652130 -235.41374 -235.41374 -125.79696 -86.975669 -42.097105 -248.3181 -235.41374 0 1652200 -235.41496 -235.41496 22.449083 14.190573 8.0364719 45.120205 -235.41496 0 1652300 -235.41538 -235.41538 -18.872861 -21.928401 -25.063256 -9.6269242 -235.41538 0 1652400 -235.41551 -235.41551 -5.3998989 -2.9120865 -0.81467476 -12.472935 -235.41551 0 1652500 -235.41557 -235.41557 5.4408477 3.65593 2.1951426 10.47147 -235.41557 0 1652600 -235.4156 -235.4156 -6.9171662 -8.0240431 -9.1985649 -3.5288905 -235.4156 0 1652700 -235.41563 -235.41563 -2.7275104 -1.4289449 -0.30173333 -6.4518529 -235.41563 0 1652800 -235.41565 -235.41565 3.3635094 2.3915902 1.592548 6.10639 -235.41565 0 1652900 -235.41576 -235.41576 3.7374137 2.7293099 1.9227772 6.560154 -235.41576 0 1653000 -235.41579 -235.41579 0.41618773 0.68401618 0.33287624 0.23167075 -235.41579 0 1653100 -235.41579 -235.41579 -0.5331546 -0.41345196 -0.93657411 -0.24943773 -235.41579 0 1653200 -235.41579 -235.41579 -0.18147748 -0.15530377 -0.13167959 -0.25744907 -235.41579 0 1653300 -235.41579 -235.41579 0.0045318322 -0.00087512811 0.0040234305 0.010447194 -235.41579 0 1653400 -235.41579 -235.41579 0.001530867 -0.0073245297 0.0057611436 0.0061559871 -235.41579 0 1653451 -235.41579 -235.41579 -0.00030651189 -0.00088562398 -0.00086799517 0.00083408348 -235.41579 0 Loop time of 0.903845 on 1 procs for 1321 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.413740835 -235.41578747 -235.41578747 Force two-norm initial, final = 0.579023 4.84264e-06 Force max component initial, final = 0.532136 1.89744e-06 Final line search alpha, max atom move = 1 1.89744e-06 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39417 | 0.39417 | 0.39417 | 0.0 | 43.61 Neigh | 0.35192 | 0.35192 | 0.35192 | 0.0 | 38.94 Comm | 0.079261 | 0.079261 | 0.079261 | 0.0 | 8.77 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.03 Modify | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.13 Other | | 0.07705 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1286 Dangerous builds = 1145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653451 -235.44338 -235.44338 -86.742356 -68.71136 -1.5867944 -189.92891 -235.44338 0 1653500 -235.44418 -235.44418 14.227976 22.019738 26.609361 -5.9451717 -235.44418 0 1653600 -235.44473 -235.44473 -19.623578 -17.812526 -16.982298 -24.075912 -235.44473 0 1653700 -235.4449 -235.4449 -5.1990924 -9.3769349 -12.167305 5.9469628 -235.4449 0 1653800 -235.44496 -235.44496 3.2272277 4.7759921 5.8422961 -0.93660518 -235.44496 0 1653900 -235.44499 -235.44499 -5.7154103 -5.1654519 -4.8719649 -7.1088141 -235.44499 0 1654000 -235.44501 -235.44501 -1.8735132 -3.4641596 -4.5697054 2.4133254 -235.44501 0 1654100 -235.44503 -235.44503 2.2338153 3.0655307 3.6630992 -0.027184004 -235.44503 0 1654200 -235.4451 -235.4451 2.8874747 1.9714897 1.3449716 5.3459628 -235.4451 0 1654300 -235.44513 -235.44513 0.7308719 -1.0686634 3.5180003 -0.25672118 -235.44513 0 1654400 -235.44514 -235.44514 -0.01313602 -0.1373525 -0.16287838 0.26082282 -235.44514 0 1654500 -235.44514 -235.44514 0.001148079 -0.0050039756 0.0057047996 0.0027434129 -235.44514 0 1654600 -235.44514 -235.44514 -0.00026813971 0.0001494884 0.00094578614 -0.0018996937 -235.44514 0 1654700 -235.44514 -235.44514 -0.00028781812 -0.0011031254 9.7215743e-05 0.00014245529 -235.44514 0 1654800 -235.44514 -235.44514 -0.0004922823 -0.0019210107 -0.0010699504 0.0015141141 -235.44514 0 1654900 -235.44514 -235.44514 0.00084061358 0.0016384912 0.00036402684 0.00051932272 -235.44514 0 1654975 -235.44514 -235.44514 -0.0002417324 -0.0004726927 -0.00010988181 -0.00014262268 -235.44514 0 Loop time of 0.947713 on 1 procs for 1524 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.443375533 -235.445135735 -235.445135735 Force two-norm initial, final = 0.44101 1.09403e-06 Force max component initial, final = 0.406922 1.01261e-06 Final line search alpha, max atom move = 1 1.01261e-06 Iterations, force evaluations = 1524 3045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44134 | 0.44134 | 0.44134 | 0.0 | 46.57 Neigh | 0.35707 | 0.35707 | 0.35707 | 0.0 | 37.68 Comm | 0.053744 | 0.053744 | 0.053744 | 0.0 | 5.67 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.03 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.15 Other | | 0.09381 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1332 Dangerous builds = 1187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654975 -235.46238 -235.46238 -62.906805 -52.51229 16.563292 -152.77142 -235.46238 0 1655000 -235.46406 -235.46406 -4.0197377 -1.8172279 0.037532562 -10.279518 -235.46406 0 1655100 -235.46408 -235.46408 3.0227749 1.9658525 1.470088 5.6323842 -235.46408 0 1655200 -235.46409 -235.46409 -3.486744 -4.1470052 -4.4773886 -1.8358382 -235.46409 0 1655300 -235.4641 -235.4641 -1.1430616 -0.12276857 0.36716404 -3.6735802 -235.4641 0 1655400 -235.46415 -235.46415 -2.451542 -2.7115692 -2.8429393 -1.8001176 -235.46415 0 1655500 -235.46419 -235.46419 5.3376209 5.3852989 5.5315096 5.096054 -235.46419 0 1655600 -235.46419 -235.46419 1.2013002 1.6586335 1.3878938 0.55737334 -235.46419 0 1655700 -235.46419 -235.46419 0.0052160289 0.0024674187 0.0029022797 0.010278388 -235.46419 0 1655800 -235.46419 -235.46419 0.029987717 -0.0051243868 0.010940826 0.084146711 -235.46419 0 1655900 -235.46419 -235.46419 0.0055439659 0.0059299979 -0.0024579899 0.01315989 -235.46419 0 1656000 -235.46419 -235.46419 0.0033301526 0.0070484952 0.00026443614 0.0026775264 -235.46419 0 1656100 -235.46419 -235.46419 -4.9028209e-07 -1.6318473e-05 7.8551965e-06 6.9924301e-06 -235.46419 0 1656200 -235.46419 -235.46419 2.7073354e-07 3.1425627e-07 2.5420638e-07 2.4373797e-07 -235.46419 0 1656223 -235.46419 -235.46419 -1.5853693e-09 -2.4830391e-09 -4.1146023e-10 -1.8616085e-09 -235.46419 0 Loop time of 0.97549 on 1 procs for 1248 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462375743 -235.464192308 -235.464192308 Force two-norm initial, final = 0.35655 2.10713e-11 Force max component initial, final = 0.327263 5.31827e-12 Final line search alpha, max atom move = 1 5.31827e-12 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5399 | 0.5399 | 0.5399 | 0.0 | 55.35 Neigh | 0.25687 | 0.25687 | 0.25687 | 0.0 | 26.33 Comm | 0.055152 | 0.055152 | 0.055152 | 0.0 | 5.65 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.12 Other | | 0.1222 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 784 Dangerous builds = 694 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656223 -235.47369 -235.47369 -42.921336 -38.062508 22.363579 -113.06508 -235.47369 0 1656300 -235.47507 -235.47507 1.6286943 2.9483965 3.2766038 -1.3389175 -235.47507 0 1656400 -235.47509 -235.47509 -4.2796204 -3.719638 -3.5813872 -5.5378359 -235.47509 0 1656500 -235.4751 -235.4751 -1.6638357 -3.1583498 -3.5479459 1.7147886 -235.4751 0 1656600 -235.47517 -235.47517 -5.1899371 -4.9444755 -4.8987533 -5.7265824 -235.47517 0 1656700 -235.4752 -235.4752 -1.2184212 -2.848322 -1.6394776 0.83253607 -235.4752 0 1656800 -235.4752 -235.4752 0.96163985 1.0803876 0.64272945 1.1618025 -235.4752 0 1656900 -235.4752 -235.4752 0.018747382 -0.53895438 0.67142518 -0.07622865 -235.4752 0 1657000 -235.4752 -235.4752 -0.011914747 -0.011742937 -0.012160125 -0.011841178 -235.4752 0 1657100 -235.4752 -235.4752 -0.0099557929 -0.0073680822 -0.0089679711 -0.013531325 -235.4752 0 1657200 -235.4752 -235.4752 -0.0048376341 -0.0042525678 -0.0076003805 -0.0026599539 -235.4752 0 1657300 -235.4752 -235.4752 -0.002951747 -0.00050617102 -0.0083324614 -1.6608666e-05 -235.4752 0 1657351 -235.4752 -235.4752 -0.0024334431 -0.00057644886 -0.0033894506 -0.0033344299 -235.4752 0 Loop time of 0.526274 on 1 procs for 1128 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 = -235.473690367 -235.475204147 -235.475204147 Force two-norm initial, final = 0.267729 1.03785e-05 Force max component initial, final = 0.242173 7.25619e-06 Final line search alpha, max atom move = 1 7.25619e-06 Iterations, force evaluations = 1128 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27708 | 0.27708 | 0.27708 | 0.0 | 52.65 Neigh | 0.14393 | 0.14393 | 0.14393 | 0.0 | 27.35 Comm | 0.042687 | 0.042687 | 0.042687 | 0.0 | 8.11 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.19 Other | | 0.0614 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 688 Dangerous builds = 609 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657351 -235.47797 -235.47797 -11.273969 -24.790265 27.075332 -36.106974 -235.47797 0 1657400 -235.47811 -235.47811 3.3877851 -10.956775 -10.523506 31.643636 -235.47811 0 1657500 -235.47818 -235.47818 0.43028015 0.066429761 0.042891444 1.1815192 -235.47818 0 1657600 -235.47818 -235.47818 0.38848221 0.81717024 -0.071188955 0.41946533 -235.47818 0 1657700 -235.47818 -235.47818 -0.0060576366 -0.0090226286 -0.0050668498 -0.0040834313 -235.47818 0 1657753 -235.47818 -235.47818 0.012832503 0.010855621 0.014956605 0.012685283 -235.47818 0 Loop time of 0.144828 on 1 procs for 402 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 = -235.47796643 -235.478180081 -235.478180081 Force two-norm initial, final = 0.112692 4.80303e-05 Force max component initial, final = 0.0773269 3.20205e-05 Final line search alpha, max atom move = 1 3.20205e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08794 | 0.08794 | 0.08794 | 0.0 | 60.72 Neigh | 0.029092 | 0.029092 | 0.029092 | 0.0 | 20.09 Comm | 0.0081537 | 0.0081537 | 0.0081537 | 0.0 | 5.63 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.04 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.22 Other | | 0.01927 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5800 ave 5800 max 5800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5800 Ave neighs/atom = 50 Neighbor list builds = 140 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 : 1657753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657753 -235.47476 -235.47476 22.74593 -10.828201 25.9869 53.07909 -235.47476 0 1657800 -235.47495 -235.47495 -10.697425 -12.928092 -12.575641 -6.5885403 -235.47495 0 1657900 -235.475 -235.475 -3.8776188 -1.2877889 -1.7248539 -8.6202134 -235.475 0 1658000 -235.47502 -235.47502 2.8640017 1.4488757 1.6692214 5.4739081 -235.47502 0 1658100 -235.47503 -235.47503 -3.0769472 -3.8424256 -3.7274204 -1.6609957 -235.47503 0 1658200 -235.47507 -235.47507 -1.8803063 -3.1446156 -3.4032464 0.90694312 -235.47507 0 1658300 -235.47507 -235.47507 -0.17410124 -0.088137573 -0.25711021 -0.17705593 -235.47507 0 1658400 -235.47507 -235.47507 -0.068202444 -0.06172298 -0.067439084 -0.075445269 -235.47507 0 1658500 -235.47507 -235.47507 -0.004399229 0.023338412 0.011210942 -0.047747041 -235.47507 0 1658600 -235.47507 -235.47507 0.0011147991 0.0012063192 0.012558786 -0.010420707 -235.47507 0 1658682 -235.47507 -235.47507 -0.014774807 -0.015089884 -0.018715592 -0.010518947 -235.47507 0 Loop time of 0.788235 on 1 procs for 929 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.474760665 -235.475070526 -235.475070526 Force two-norm initial, final = 0.131953 5.63696e-05 Force max component initial, final = 0.113669 4.00807e-05 Final line search alpha, max atom move = 1 4.00807e-05 Iterations, force evaluations = 929 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43845 | 0.43845 | 0.43845 | 0.0 | 55.62 Neigh | 0.26514 | 0.26514 | 0.26514 | 0.0 | 33.64 Comm | 0.025622 | 0.025622 | 0.025622 | 0.0 | 3.25 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.09 Other | | 0.05811 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5807 ave 5807 max 5807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5807 Ave neighs/atom = 50.0603 Neighbor list builds = 648 Dangerous builds = 583 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658682 -235.46856 -235.46856 7.2533553 -33.592712 7.2459105 48.106868 -235.46856 0 1658700 -235.46887 -235.46887 0.74504901 -0.1552308 -0.27063843 2.6610163 -235.46887 0 1658800 -235.4689 -235.4689 -1.1650997 -2.8095347 -1.0580036 0.37223909 -235.4689 0 1658900 -235.4689 -235.4689 -0.0032569045 0.01607011 -0.014383996 -0.011456827 -235.4689 0 1659000 -235.4689 -235.4689 -0.0042973578 -0.0025775658 -0.028958406 0.018643899 -235.4689 0 1659100 -235.4689 -235.4689 -0.00069419739 -0.0028884562 0.00077171847 3.414558e-05 -235.4689 0 1659200 -235.4689 -235.4689 -1.9804177e-05 -1.1868479e-05 -2.808197e-05 -1.9462081e-05 -235.4689 0 1659300 -235.4689 -235.4689 -2.1431395e-06 2.1916064e-06 -2.4089567e-05 1.5468542e-05 -235.4689 0 1659389 -235.4689 -235.4689 6.2750786e-08 5.261676e-08 7.9767124e-08 5.5868472e-08 -235.4689 0 Loop time of 0.252836 on 1 procs for 707 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.46855952 -235.468900306 -235.468900306 Force two-norm initial, final = 0.13152 7.21345e-10 Force max component initial, final = 0.103029 1.70834e-10 Final line search alpha, max atom move = 0.5 8.54168e-11 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14544 | 0.14544 | 0.14544 | 0.0 | 57.52 Neigh | 0.06466 | 0.06466 | 0.06466 | 0.0 | 25.57 Comm | 0.010345 | 0.010345 | 0.010345 | 0.0 | 4.09 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.05 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.23 Other | | 0.03168 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 66 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659389 -235.45742 -235.45742 -37.547295 -88.176399 -12.722004 -11.743482 -235.45742 0 1659400 -235.45749 -235.45749 -3.853468 -3.3801926 -4.5041496 -3.6760617 -235.45749 0 1659500 -235.45749 -235.45749 -0.0072047831 -0.017429088 -0.031401989 0.027216728 -235.45749 0 1659600 -235.45749 -235.45749 0.0079065493 0.0059686614 0.0076308141 0.010120172 -235.45749 0 1659700 -235.45749 -235.45749 0.028459089 0.018397104 0.042898665 0.024081498 -235.45749 0 1659800 -235.45749 -235.45749 0.0032263331 0.012311585 -0.0037264297 0.0010938443 -235.45749 0 1659900 -235.45749 -235.45749 0.0020922268 0.00067372464 0.0027149598 0.0028879959 -235.45749 0 1660000 -235.45749 -235.45749 0.010259795 0.0054875657 0.012252257 0.013039561 -235.45749 0 1660100 -235.45749 -235.45749 -0.0035551228 -0.0013238828 -0.0077628043 -0.0015786812 -235.45749 0 1660200 -235.45749 -235.45749 -3.0696206e-05 -0.00026503567 -0.00010848294 0.00028143 -235.45749 0 1660300 -235.45749 -235.45749 4.5516765e-05 6.9185998e-06 4.3142571e-06 0.00012531744 -235.45749 0 1660325 -235.45749 -235.45749 -2.745836e-05 -6.5650718e-06 -2.651929e-05 -4.9290718e-05 -235.45749 0 Loop time of 0.265506 on 1 procs for 936 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 = -235.457417041 -235.45749371 -235.45749371 Force two-norm initial, final = 0.192993 1.27616e-07 Force max component initial, final = 0.188848 1.05543e-07 Final line search alpha, max atom move = 1 1.05543e-07 Iterations, force evaluations = 936 1871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20316 | 0.20316 | 0.20316 | 0.0 | 76.52 Neigh | 0.0031021 | 0.0031021 | 0.0031021 | 0.0 | 1.17 Comm | 0.01328 | 0.01328 | 0.01328 | 0.0 | 5.00 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.06 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.29 Other | | 0.04503 | | | 16.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 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 : 1660325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660325 -235.43783 -235.43783 -74.017885 -138.5296 -29.297556 -54.226502 -235.43783 0 1660400 -235.43792 -235.43792 -4.6358048 -5.9899716 -5.3157158 -2.601727 -235.43792 0 1660500 -235.43793 -235.43793 -1.2924031 0.36260315 -0.40635416 -3.8334582 -235.43793 0 1660600 -235.43794 -235.43794 2.3162243 1.0591137 1.6346021 4.2549571 -235.43794 0 1660700 -235.43795 -235.43795 0.098902806 -0.046594612 0.26029124 0.083011786 -235.43795 0 1660800 -235.43796 -235.43796 -0.016901451 0.0073284542 -0.016777542 -0.041255265 -235.43796 0 1660900 -235.43796 -235.43796 -0.018676637 -0.024001971 -0.015093191 -0.016934748 -235.43796 0 1661000 -235.43796 -235.43796 -0.0027743813 -0.00049627072 -0.0049041694 -0.0029227039 -235.43796 0 1661100 -235.43796 -235.43796 -0.0061346306 -0.013996409 -0.011828697 0.0074212137 -235.43796 0 1661189 -235.43796 -235.43796 0.0098460944 0.0068042581 0.015702278 0.0070317468 -235.43796 0 Loop time of 0.374184 on 1 procs for 864 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 = -235.437834535 -235.437957077 -235.437957077 Force two-norm initial, final = 0.324835 4.43725e-05 Force max component initial, final = 0.296663 3.36104e-05 Final line search alpha, max atom move = 1 3.36104e-05 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20019 | 0.20019 | 0.20019 | 0.0 | 53.50 Neigh | 0.10532 | 0.10532 | 0.10532 | 0.0 | 28.15 Comm | 0.022463 | 0.022463 | 0.022463 | 0.0 | 6.00 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.21 Other | | 0.04531 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 502 Dangerous builds = 445 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661189 -235.40955 -235.40955 -86.960044 -158.28331 -43.067508 -59.529314 -235.40955 0 1661200 -235.40966 -235.40966 -1.2608622 2.4559071 1.8627527 -8.1012463 -235.40966 0 1661300 -235.4097 -235.4097 1.5227542 1.4254459 1.6942801 1.4485367 -235.4097 0 1661400 -235.4097 -235.4097 0.029391127 0.20944447 -0.022525999 -0.098745084 -235.4097 0 1661500 -235.4097 -235.4097 0.079587236 0.067789091 0.0074327244 0.16353989 -235.4097 0 1661600 -235.4097 -235.4097 0.008981265 -0.0060086154 0.0073781469 0.025574264 -235.4097 0 1661700 -235.4097 -235.4097 0.06642517 0.083418407 0.030675096 0.085182007 -235.4097 0 1661800 -235.4097 -235.4097 0.008835884 -0.0085827381 0.024245342 0.010845049 -235.4097 0 1661900 -235.4097 -235.4097 -0.00021645257 -0.0017926048 0.0017247265 -0.00058147933 -235.4097 0 1662000 -235.4097 -235.4097 0.00043173333 0.00057848538 -0.0014848255 0.0022015401 -235.4097 0 1662053 -235.4097 -235.4097 -5.6269914e-05 -2.8123711e-05 -0.00019632864 5.5642606e-05 -235.4097 0 Loop time of 0.435811 on 1 procs for 864 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.409551006 -235.4097044 -235.4097044 Force two-norm initial, final = 0.373844 1.15964e-06 Force max component initial, final = 0.338911 4.20162e-07 Final line search alpha, max atom move = 1 4.20162e-07 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29558 | 0.29558 | 0.29558 | 0.0 | 67.82 Neigh | 0.03122 | 0.03122 | 0.03122 | 0.0 | 7.16 Comm | 0.027637 | 0.027637 | 0.027637 | 0.0 | 6.34 Output | 0.015315 | 0.015315 | 0.015315 | 0.0 | 3.51 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.18 Other | | 0.0653 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 132 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662053 -235.37579 -235.37579 -61.868353 -121.11504 -47.223118 -17.2669 -235.37579 0 1662100 -235.37593 -235.37593 -12.455058 -16.823377 -13.885578 -6.6562184 -235.37593 0 1662200 -235.37597 -235.37597 -2.2091547 0.22997186 -1.3633964 -5.4940396 -235.37597 0 1662300 -235.37598 -235.37598 2.637883 1.4548399 2.1933574 4.2654516 -235.37598 0 1662400 -235.37599 -235.37599 0.14893002 0.024765623 -0.047515618 0.46954005 -235.37599 0 1662500 -235.37599 -235.37599 -0.086092395 -0.11636801 -0.05963885 -0.082270324 -235.37599 0 1662600 -235.37599 -235.37599 -0.25802127 -0.28013308 -0.2722355 -0.22169524 -235.37599 0 1662700 -235.37599 -235.37599 -0.065034919 -0.0086590434 -0.066735979 -0.11970974 -235.37599 0 1662800 -235.37599 -235.37599 -0.00020207678 -0.0009158658 0.00022361968 8.6015785e-05 -235.37599 0 1662802 -235.37599 -235.37599 -0.0078690186 -0.0055006318 -0.010157589 -0.0079488349 -235.37599 0 Loop time of 0.371045 on 1 procs for 749 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.375787597 -235.375988566 -235.375988566 Force two-norm initial, final = 0.282394 3.02062e-05 Force max component initial, final = 0.25928 2.17406e-05 Final line search alpha, max atom move = 1 2.17406e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19456 | 0.19456 | 0.19456 | 0.0 | 52.44 Neigh | 0.093066 | 0.093066 | 0.093066 | 0.0 | 25.08 Comm | 0.019792 | 0.019792 | 0.019792 | 0.0 | 5.33 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.04 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.18 Other | | 0.06283 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 444 Dangerous builds = 389 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662802 -235.34479 -235.34479 -3.4784615 -25.155119 -46.438958 61.158692 -235.34479 0 1662900 -235.34555 -235.34555 -11.947906 -10.084532 -11.331821 -14.427366 -235.34555 0 1663000 -235.34561 -235.34561 -3.9248355 -8.8637136 -5.7124043 2.8016113 -235.34561 0 1663100 -235.34563 -235.34563 2.1103168 3.7437345 2.6653883 -0.078172359 -235.34563 0 1663200 -235.34567 -235.34567 -3.4726478 -8.3001165 1.5968136 -3.7146404 -235.34567 0 1663300 -235.34568 -235.34568 0.012645496 0.028476494 0.053559034 -0.04409904 -235.34568 0 1663400 -235.34568 -235.34568 0.024527954 -0.055201719 0.05725988 0.071525702 -235.34568 0 1663500 -235.34568 -235.34568 0.021440946 0.037841394 -0.0035968051 0.03007825 -235.34568 0 1663600 -235.34568 -235.34568 0.0023959825 -0.01808982 0.017543625 0.0077341424 -235.34568 0 1663700 -235.34568 -235.34568 4.3348602e-05 0.00014210294 -3.6997256e-05 2.494012e-05 -235.34568 0 1663800 -235.34568 -235.34568 1.2823555e-05 3.3943148e-05 -7.8397234e-06 1.2367241e-05 -235.34568 0 1663873 -235.34568 -235.34568 -9.0619466e-07 -8.3661569e-07 -2.208549e-06 3.2658075e-07 -235.34568 0 Loop time of 0.886052 on 1 procs for 1071 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.3447868 -235.345675768 -235.345675768 Force two-norm initial, final = 0.184579 2.86167e-08 Force max component initial, final = 0.13091 6.26227e-09 Final line search alpha, max atom move = 0.5 3.13113e-09 Iterations, force evaluations = 1071 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48784 | 0.48784 | 0.48784 | 0.0 | 55.06 Neigh | 0.20451 | 0.20451 | 0.20451 | 0.0 | 23.08 Comm | 0.041076 | 0.041076 | 0.041076 | 0.0 | 4.64 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.11 Other | | 0.1515 | | | 17.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 632 Dangerous builds = 554 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663873 -235.32948 -235.32948 68.909676 91.62245 -14.320894 129.42747 -235.32948 0 1663900 -235.33039 -235.33039 -16.454864 0.28616461 -10.304228 -39.34653 -235.33039 0 1664000 -235.33107 -235.33107 13.890633 2.1344303 8.352355 31.185113 -235.33107 0 1664100 -235.33133 -235.33133 -17.193406 -22.610032 -19.969299 -9.0008859 -235.33133 0 1664200 -235.33146 -235.33146 -5.0828052 -0.30710578 -2.7964396 -12.14487 -235.33146 0 1664300 -235.33176 -235.33176 -5.0836285 -2.2751792 -7.3437774 -5.6319288 -235.33176 0 1664400 -235.33182 -235.33182 -1.9536159 -2.1428225 -3.2740784 -0.44394681 -235.33182 0 1664500 -235.33183 -235.33183 -0.67367652 -0.34654021 -0.92406741 -0.75042192 -235.33183 0 1664600 -235.33183 -235.33183 0.074007908 -0.069997775 0.14888035 0.14314115 -235.33183 0 1664700 -235.33183 -235.33183 -0.089731026 -0.16730601 -0.058095063 -0.043792003 -235.33183 0 1664800 -235.33183 -235.33183 -0.003203931 -0.00034438319 -0.006129636 -0.0031377738 -235.33183 0 1664900 -235.33183 -235.33183 -0.034472051 -0.048430805 -0.071667452 0.016682103 -235.33183 0 1664910 -235.33183 -235.33183 -0.016403151 -0.011751701 -0.04041231 0.0029545578 -235.33183 0 Loop time of 0.499449 on 1 procs for 1037 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.329484494 -235.33182884 -235.33182884 Force two-norm initial, final = 0.350786 9.31798e-05 Force max component initial, final = 0.277049 8.66138e-05 Final line search alpha, max atom move = 1 8.66138e-05 Iterations, force evaluations = 1037 2073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26008 | 0.26008 | 0.26008 | 0.0 | 52.07 Neigh | 0.15679 | 0.15679 | 0.15679 | 0.0 | 31.39 Comm | 0.02833 | 0.02833 | 0.02833 | 0.0 | 5.67 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.04 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.17 Other | | 0.05318 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 721 Dangerous builds = 614 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664910 -235.33506 -235.33506 -41.103571 -56.737935 -1.5752945 -64.997484 -235.33506 0 1665000 -235.33546 -235.33546 4.472892 0.78400642 2.8237563 9.8109133 -235.33546 0 1665100 -235.33549 -235.33549 -6.2670342 -8.3217571 -7.1731659 -3.3061794 -235.33549 0 1665200 -235.33551 -235.33551 -2.3664563 -0.10101058 -1.3268654 -5.671493 -235.33551 0 1665300 -235.33552 -235.33552 2.7562157 1.1311247 2.0419792 5.0955434 -235.33552 0 1665400 -235.33553 -235.33553 -2.9803732 -4.0999756 -3.4706185 -1.3705254 -235.33553 0 1665500 -235.33554 -235.33554 -0.85316305 0.86562482 -0.080086033 -3.3450279 -235.33554 0 1665600 -235.33557 -235.33557 -7.1218637 -4.1680002 -5.8220526 -11.375538 -235.33557 0 1665700 -235.33559 -235.33559 0.84232289 0.92120769 0.75075432 0.85500667 -235.33559 0 1665800 -235.33559 -235.33559 0.29488866 0.28335685 0.43663075 0.16467836 -235.33559 0 1665900 -235.33559 -235.33559 0.028001226 0.039430904 0.0087936005 0.035779172 -235.33559 0 1666000 -235.33559 -235.33559 0.0099395567 0.009432349 0.0099768127 0.010409508 -235.33559 0 1666028 -235.33559 -235.33559 -0.00035069897 7.5898117e-05 -0.00040923134 -0.00071876367 -235.33559 0 Loop time of 0.73521 on 1 procs for 1118 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335055641 -235.335592222 -235.335592222 Force two-norm initial, final = 0.188464 1.78967e-06 Force max component initial, final = 0.139177 1.53906e-06 Final line search alpha, max atom move = 1 1.53906e-06 Iterations, force evaluations = 1118 2233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2966 | 0.2966 | 0.2966 | 0.0 | 40.34 Neigh | 0.29625 | 0.29625 | 0.29625 | 0.0 | 40.29 Comm | 0.051835 | 0.051835 | 0.051835 | 0.0 | 7.05 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.03 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.13 Other | | 0.08938 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1172 Dangerous builds = 1044 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666028 -235.35627 -235.35627 -55.491393 -70.649158 30.970118 -126.79514 -235.35627 0 1666100 -235.35817 -235.35817 -12.066878 -16.372405 -13.494188 -6.3340395 -235.35817 0 1666200 -235.35824 -235.35824 -3.6046674 0.22370645 -2.1912344 -8.8464743 -235.35824 0 1666300 -235.35828 -235.35828 4.0209286 0.42807518 2.7367446 8.8979661 -235.35828 0 1666400 -235.35835 -235.35835 -0.25060743 3.398238 0.97458617 -5.1246465 -235.35835 0 1666500 -235.35844 -235.35844 -0.49766511 -0.36692746 -0.54269737 -0.58337049 -235.35844 0 1666600 -235.35844 -235.35844 -0.42434742 0.57335611 -1.2426258 -0.60377251 -235.35844 0 1666700 -235.35844 -235.35844 0.012227657 -0.027297189 0.036012748 0.027967412 -235.35844 0 1666800 -235.35844 -235.35844 -0.015613604 -0.028675756 -0.032231347 0.014066291 -235.35844 0 1666900 -235.35844 -235.35844 -0.0042201446 -0.0067169175 -0.0052432219 -0.00070029439 -235.35844 0 1666920 -235.35844 -235.35844 -0.0049230268 -0.0094979533 -0.00068498446 -0.0045861426 -235.35844 0 Loop time of 0.408271 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 = -235.35627369 -235.358442388 -235.358442388 Force two-norm initial, final = 0.330016 2.35294e-05 Force max component initial, final = 0.271455 2.03431e-05 Final line search alpha, max atom move = 1 2.03431e-05 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20003 | 0.20003 | 0.20003 | 0.0 | 48.99 Neigh | 0.13792 | 0.13792 | 0.13792 | 0.0 | 33.78 Comm | 0.025482 | 0.025482 | 0.025482 | 0.0 | 6.24 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.04 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.17 Other | | 0.044 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 700 Dangerous builds = 611 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666920 -235.39141 -235.39141 28.28195 65.480351 47.866751 -28.501253 -235.39141 0 1667000 -235.39188 -235.39188 0.51940516 0.86865325 0.047195571 0.64236666 -235.39188 0 1667100 -235.39188 -235.39188 0.085308559 0.04861454 0.15960935 0.047701787 -235.39188 0 1667200 -235.39188 -235.39188 0.060581121 0.15827371 -0.0054030656 0.028872716 -235.39188 0 1667300 -235.39188 -235.39188 0.074255333 0.059685075 0.087021409 0.076059515 -235.39188 0 1667400 -235.39188 -235.39188 -0.0001329317 0.00049248523 -0.00043323137 -0.00045804897 -235.39188 0 1667444 -235.39188 -235.39188 -0.0001944279 -0.00018342238 -0.00037705436 -2.2806951e-05 -235.39188 0 Loop time of 0.161665 on 1 procs for 524 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.391412807 -235.391875946 -235.391875946 Force two-norm initial, final = 0.190965 9.01989e-07 Force max component initial, final = 0.140158 8.0697e-07 Final line search alpha, max atom move = 1 8.0697e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11629 | 0.11629 | 0.11629 | 0.0 | 71.93 Neigh | 0.009501 | 0.009501 | 0.009501 | 0.0 | 5.88 Comm | 0.0084429 | 0.0084429 | 0.0084429 | 0.0 | 5.22 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.05 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.26 Other | | 0.02693 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667444 -235.42364 -235.42364 78.315833 145.27311 46.643556 43.030831 -235.42364 0 1667500 -235.42378 -235.42378 -1.7439934 -1.6479146 -0.58667762 -2.997388 -235.42378 0 1667600 -235.42379 -235.42379 0.13869956 0.98919811 -0.98830726 0.41520781 -235.42379 0 1667700 -235.42379 -235.42379 0.060372473 0.020057058 0.27686323 -0.11580287 -235.42379 0 1667800 -235.42379 -235.42379 0.020988097 0.035040516 -0.010483548 0.038407324 -235.42379 0 1667831 -235.42379 -235.42379 -0.020397988 -0.022914891 -0.015639277 -0.022639797 -235.42379 0 Loop time of 0.127183 on 1 procs for 387 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.423640915 -235.423788375 -235.423788375 Force two-norm initial, final = 0.339832 7.87143e-05 Force max component initial, final = 0.310971 4.90325e-05 Final line search alpha, max atom move = 1 4.90325e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089371 | 0.089371 | 0.089371 | 0.0 | 70.27 Neigh | 0.010625 | 0.010625 | 0.010625 | 0.0 | 8.35 Comm | 0.0068271 | 0.0068271 | 0.0068271 | 0.0 | 5.37 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.06 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.25 Other | | 0.01997 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667831 -235.448 -235.448 81.836758 152.13568 34.319513 59.055081 -235.448 0 1667900 -235.44814 -235.44814 -11.496521 -8.1285931 -9.5351415 -16.82583 -235.44814 0 1668000 -235.44815 -235.44815 0.77536267 1.5090612 0.51306914 0.30395766 -235.44815 0 1668100 -235.44815 -235.44815 -0.05609491 -0.092101664 -0.010889874 -0.065293192 -235.44815 0 1668200 -235.44815 -235.44815 -0.0045483691 -0.006231809 0.011664223 -0.019077521 -235.44815 0 1668300 -235.44815 -235.44815 0.064938138 0.058610195 0.073153387 0.063050831 -235.44815 0 1668400 -235.44815 -235.44815 -0.00013109987 -0.00095618836 0.0010611151 -0.00049822638 -235.44815 0 1668500 -235.44815 -235.44815 -0.0020438195 -0.0016097255 -0.0022794303 -0.0022423027 -235.44815 0 1668581 -235.44815 -235.44815 1.056002e-06 -1.1193031e-06 2.130244e-06 2.1570652e-06 -235.44815 0 Loop time of 0.3543 on 1 procs for 750 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.448002528 -235.44814956 -235.44814956 Force two-norm initial, final = 0.357184 7.66023e-08 Force max component initial, final = 0.325716 2.59492e-08 Final line search alpha, max atom move = 0.5 1.29746e-08 Iterations, force evaluations = 750 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24605 | 0.24605 | 0.24605 | 0.0 | 69.45 Neigh | 0.023522 | 0.023522 | 0.023522 | 0.0 | 6.64 Comm | 0.012453 | 0.012453 | 0.012453 | 0.0 | 3.51 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.17 Other | | 0.07157 | | | 20.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 122 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668581 -235.46358 -235.46358 57.874316 115.89659 20.659317 37.067039 -235.46358 0 1668600 -235.46364 -235.46364 -8.0195983 -8.7176854 -8.2947002 -7.0464093 -235.46364 0 1668700 -235.46366 -235.46366 -0.030387181 -0.063662081 0.077438923 -0.10493839 -235.46366 0 1668800 -235.46367 -235.46367 -0.017149566 -0.086636025 0.070623136 -0.035435811 -235.46367 0 1668900 -235.46367 -235.46367 -0.0035656152 -0.0034725123 -0.0049443447 -0.0022799886 -235.46367 0 1668993 -235.46367 -235.46367 -0.00017469915 0.00080937807 0.00015779896 -0.0014912745 -235.46367 0 Loop time of 0.149444 on 1 procs for 412 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.46357945 -235.46366528 -235.46366528 Force two-norm initial, final = 0.264425 4.65796e-06 Force max component initial, final = 0.248174 3.19407e-06 Final line search alpha, max atom move = 1 3.19407e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086012 | 0.086012 | 0.086012 | 0.0 | 57.55 Neigh | 0.037395 | 0.037395 | 0.037395 | 0.0 | 25.02 Comm | 0.0065923 | 0.0065923 | 0.0065923 | 0.0 | 4.41 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.04 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.21 Other | | 0.01907 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668993 -235.47209 -235.47209 20.576452 63.049577 6.0968848 -7.4171049 -235.47209 0 1669000 -235.47212 -235.47212 5.4681621 12.580992 11.834516 -8.0110212 -235.47212 0 1669100 -235.47218 -235.47218 -6.4633539 -5.6524879 -5.776019 -7.9615549 -235.47218 0 1669200 -235.4722 -235.4722 -1.6551533 -3.4921702 -3.1756982 1.7024086 -235.4722 0 1669300 -235.47221 -235.47221 -0.90402032 -0.60955355 -0.65830998 -1.4441974 -235.47221 0 1669400 -235.47221 -235.47221 0.014255223 0.048067566 -0.020430669 0.015128773 -235.47221 0 1669500 -235.47221 -235.47221 0.010053082 0.001446199 0.026623234 0.0020898134 -235.47221 0 1669600 -235.47221 -235.47221 0.00098935291 0.001503059 0.0022690048 -0.00080400508 -235.47221 0 1669700 -235.47221 -235.47221 0.0008790812 0.00070251928 0.00073910312 0.0011956212 -235.47221 0 1669800 -235.47221 -235.47221 -4.276056e-07 1.6792443e-06 -6.6643054e-06 3.7022444e-06 -235.47221 0 1669823 -235.47221 -235.47221 -1.9550969e-06 2.4147443e-06 2.3349161e-06 -1.0614951e-05 -235.47221 0 Loop time of 0.355255 on 1 procs for 830 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 = -235.472091414 -235.472211842 -235.472211842 Force two-norm initial, final = 0.137966 2.73347e-08 Force max component initial, final = 0.135029 2.27381e-08 Final line search alpha, max atom move = 1 2.27381e-08 Iterations, force evaluations = 830 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18251 | 0.18251 | 0.18251 | 0.0 | 51.37 Neigh | 0.10943 | 0.10943 | 0.10943 | 0.0 | 30.80 Comm | 0.021903 | 0.021903 | 0.021903 | 0.0 | 6.17 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.06 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.20 Other | | 0.04052 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 536 Dangerous builds = 498 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669823 -235.47656 -235.47656 -14.120019 17.684262 -11.218711 -48.825607 -235.47656 0 1669900 -235.47694 -235.47694 -3.5975444 -3.5875648 -3.5752299 -3.6298386 -235.47694 0 1670000 -235.47695 -235.47695 -0.72714442 -0.19092306 -1.584321 -0.40618921 -235.47695 0 1670100 -235.47695 -235.47695 0.039298827 0.012991391 0.041820383 0.063084707 -235.47695 0 1670200 -235.47695 -235.47695 -0.016759801 -0.05598014 0.0037850515 0.0019156845 -235.47695 0 1670300 -235.47695 -235.47695 -0.0023911845 -6.382219e-05 -0.007925553 0.00081582162 -235.47695 0 1670400 -235.47695 -235.47695 -0.0074079318 0.0035112795 -0.013053537 -0.012681538 -235.47695 0 1670500 -235.47695 -235.47695 -0.0057200134 -0.002521961 -0.0084635683 -0.0061745109 -235.47695 0 1670600 -235.47695 -235.47695 -1.4454554e-06 3.9545232e-05 -3.1224399e-05 -1.2657199e-05 -235.47695 0 1670604 -235.47695 -235.47695 9.2467074e-08 5.0131243e-07 9.3081971e-07 -1.1547309e-06 -235.47695 0 Loop time of 0.420946 on 1 procs for 781 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.476561101 -235.476953206 -235.476953206 Force two-norm initial, final = 0.118126 3.64533e-08 Force max component initial, final = 0.104571 6.55747e-09 Final line search alpha, max atom move = 0.5 3.27874e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30466 | 0.30466 | 0.30466 | 0.0 | 72.38 Neigh | 0.02442 | 0.02442 | 0.02442 | 0.0 | 5.80 Comm | 0.013063 | 0.013063 | 0.013063 | 0.0 | 3.10 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.15 Other | | 0.07804 | | | 18.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5808 Ave neighs/atom = 50.069 Neighbor list builds = 122 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670604 -235.47778 -235.47778 -10.938447 13.692141 -28.04507 -18.462411 -235.47778 0 1670700 -235.47782 -235.47782 -0.60604795 -0.22665012 -0.88259856 -0.70889518 -235.47782 0 1670800 -235.47782 -235.47782 -0.016729535 0.0023680989 -0.038921891 -0.013634813 -235.47782 0 1670900 -235.47782 -235.47782 -0.0068949759 -0.0099678108 0.010065559 -0.020782676 -235.47782 0 1671000 -235.47782 -235.47782 -2.2523475e-05 -0.00051614145 -0.00054421344 0.00099278446 -235.47782 0 1671100 -235.47782 -235.47782 5.359785e-05 5.5808291e-05 5.8574346e-05 4.6410912e-05 -235.47782 0 1671200 -235.47782 -235.47782 -4.2362055e-06 1.0713813e-06 2.8405575e-06 -1.6620555e-05 -235.47782 0 1671300 -235.47782 -235.47782 -2.4571476e-07 -3.0727546e-07 -3.8859388e-07 -4.1274935e-08 -235.47782 0 1671358 -235.47782 -235.47782 -1.8644974e-09 -3.1735563e-09 -2.143337e-09 -2.7659896e-10 -235.47782 0 Loop time of 0.221163 on 1 procs for 754 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 = -235.477784449 -235.477816996 -235.477816996 Force two-norm initial, final = 0.0780399 8.43386e-12 Force max component initial, final = 0.0600608 6.7949e-12 Final line search alpha, max atom move = 1 6.7949e-12 Iterations, force evaluations = 754 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16428 | 0.16428 | 0.16428 | 0.0 | 74.28 Neigh | 0.0080035 | 0.0080035 | 0.0080035 | 0.0 | 3.62 Comm | 0.011272 | 0.011272 | 0.011272 | 0.0 | 5.10 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.06 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.28 Other | | 0.03685 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671358 -235.47002 -235.47002 38.044161 42.123038 -27.253402 99.262847 -235.47002 0 1671400 -235.47086 -235.47086 -13.806943 -12.331798 -11.662532 -17.4265 -235.47086 0 1671500 -235.47091 -235.47091 -2.7587783 -5.255072 -6.3353798 3.314117 -235.47091 0 1671600 -235.47093 -235.47093 2.0828502 3.2620536 3.7874211 -0.80092417 -235.47093 0 1671700 -235.47094 -235.47094 -3.8082366 -3.3534632 -3.1562355 -4.9150111 -235.47094 0 1671800 -235.47101 -235.47101 -3.3556913 -2.1886734 -4.1603108 -3.7180896 -235.47101 0 1671900 -235.47102 -235.47102 -0.20575404 0.33705902 -0.48139451 -0.47292662 -235.47102 0 1672000 -235.47102 -235.47102 -0.014981238 0.0056357308 0.0072410873 -0.057820531 -235.47102 0 1672100 -235.47102 -235.47102 0.017445584 -0.0068587884 0.061511278 -0.0023157383 -235.47102 0 1672200 -235.47102 -235.47102 0.0036511483 0.0079249174 0.0049044173 -0.0018758897 -235.47102 0 1672300 -235.47102 -235.47102 0.0035146124 0.0035579077 0.012909447 -0.0059235176 -235.47102 0 1672400 -235.47102 -235.47102 0.022948195 0.027179754 0.023849057 0.017815776 -235.47102 0 1672424 -235.47102 -235.47102 -0.014733124 -0.025811864 -0.0094913595 -0.0088961496 -235.47102 0 Loop time of 0.644653 on 1 procs for 1066 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.470022271 -235.471020826 -235.471020826 Force two-norm initial, final = 0.245023 6.52238e-05 Force max component initial, final = 0.212572 5.52793e-05 Final line search alpha, max atom move = 1 5.52793e-05 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31531 | 0.31531 | 0.31531 | 0.0 | 48.91 Neigh | 0.24486 | 0.24486 | 0.24486 | 0.0 | 37.98 Comm | 0.028604 | 0.028604 | 0.028604 | 0.0 | 4.44 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.03 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.14 Other | | 0.05475 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 678 Dangerous builds = 587 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672424 -235.45405 -235.45405 70.520256 53.169726 -21.131186 179.52223 -235.45405 0 1672500 -235.45614 -235.45614 -14.336171 -16.842073 -18.613031 -7.5534092 -235.45614 0 1672600 -235.45622 -235.45622 -4.1055079 -2.0601354 -0.7242288 -9.5321595 -235.45622 0 1672700 -235.45626 -235.45626 4.1842512 2.4352689 1.3442695 8.7732154 -235.45626 0 1672800 -235.45629 -235.45629 -5.6407606 -6.5841515 -7.2230667 -3.1150635 -235.45629 0 1672900 -235.4563 -235.4563 -2.2413787 -0.9806921 -0.19309063 -5.5503534 -235.4563 0 1673000 -235.45632 -235.45632 2.7842002 1.8415505 1.268181 5.2428691 -235.45632 0 1673100 -235.45633 -235.45633 -3.3769664 -3.9997935 -4.415193 -1.7159129 -235.45633 0 1673200 -235.45634 -235.45634 -1.1420004 -0.16677508 0.43790381 -3.69713 -235.45634 0 1673300 -235.45634 -235.45634 2.4383222 1.7300603 1.30511 4.2797962 -235.45634 0 1673400 -235.45635 -235.45635 -1.8754417 -2.3818837 -2.7115909 -0.5328505 -235.45635 0 1673500 -235.45642 -235.45642 4.7832232 5.7843925 5.8775091 2.6877679 -235.45642 0 1673600 -235.45643 -235.45643 -0.044040236 -0.051370811 -0.13014332 0.049393426 -235.45643 0 1673700 -235.45643 -235.45643 -0.09443034 -0.10258095 -0.084295029 -0.096415037 -235.45643 0 1673800 -235.45643 -235.45643 -0.0019743301 -0.0060457438 0.0041082534 -0.0039854997 -235.45643 0 1673871 -235.45643 -235.45643 8.2482573e-05 -0.00010111344 0.00046322815 -0.000114667 -235.45643 0 Loop time of 0.944967 on 1 procs for 1447 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.454052695 -235.456426787 -235.456426787 Force two-norm initial, final = 0.415432 1.08256e-06 Force max component initial, final = 0.384489 9.92633e-07 Final line search alpha, max atom move = 1 9.92633e-07 Iterations, force evaluations = 1447 2894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38048 | 0.38048 | 0.38048 | 0.0 | 40.26 Neigh | 0.39258 | 0.39258 | 0.39258 | 0.0 | 41.54 Comm | 0.057351 | 0.057351 | 0.057351 | 0.0 | 6.07 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.03 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.13 Other | | 0.1131 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1734 Dangerous builds = 1542 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673871 -235.43063 -235.43063 86.001582 60.63856 -13.533336 210.89952 -235.43063 0 1673900 -235.43269 -235.43269 -1.7236305 -9.5657718 -7.1897783 11.584659 -235.43269 0 1674000 -235.43274 -235.43274 3.1281049 4.2679204 5.3053158 -0.18892134 -235.43274 0 1674100 -235.43277 -235.43277 -5.5551481 -5.1027483 -4.8187926 -6.7439033 -235.43277 0 1674200 -235.43279 -235.43279 -2.0034436 -3.5277108 -4.872931 2.390311 -235.43279 0 1674300 -235.43281 -235.43281 2.209615 2.9576557 3.6326185 0.038570825 -235.43281 0 1674400 -235.43282 -235.43282 -3.2388157 -2.8497446 -2.580219 -4.2864834 -235.43282 0 1674500 -235.43283 -235.43283 -1.3514196 -2.4101619 -3.3375279 1.6934309 -235.43283 0 1674600 -235.43283 -235.43283 1.1341568 1.6890445 2.1786066 -0.4651806 -235.43283 0 1674700 -235.4329 -235.4329 -2.5262263 -3.7071512 -4.440627 0.56909917 -235.4329 0 1674800 -235.43291 -235.43291 -0.57469018 -0.26852828 -0.69879496 -0.75674731 -235.43291 0 1674900 -235.43291 -235.43291 0.062271535 0.065210607 0.16345712 -0.041853118 -235.43291 0 1675000 -235.43291 -235.43291 0.080711927 0.10385617 0.055652396 0.082627218 -235.43291 0 1675100 -235.43291 -235.43291 -0.00059385015 0.011178997 -0.0025007914 -0.010459756 -235.43291 0 1675200 -235.43291 -235.43291 -0.0016375326 0.0011402974 -0.0081857753 0.00213288 -235.43291 0 1675236 -235.43291 -235.43291 -0.00092516522 -0.0041513186 0.0015868289 -0.00021100593 -235.43291 0 Loop time of 0.696981 on 1 procs for 1365 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 = -235.430633117 -235.432911557 -235.432911557 Force two-norm initial, final = 0.482938 1.01603e-05 Force max component initial, final = 0.451752 8.89339e-06 Final line search alpha, max atom move = 1 8.89339e-06 Iterations, force evaluations = 1365 2730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30807 | 0.30807 | 0.30807 | 0.0 | 44.20 Neigh | 0.27165 | 0.27165 | 0.27165 | 0.0 | 38.98 Comm | 0.04596 | 0.04596 | 0.04596 | 0.0 | 6.59 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.03 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.16 Other | | 0.06998 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1312 Dangerous builds = 1163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675236 -235.39582 -235.39582 109.00423 72.802106 9.8234638 244.38712 -235.39582 0 1675300 -235.39771 -235.39771 -10.078693 -9.3078445 -8.8325203 -12.095714 -235.39771 0 1675400 -235.39777 -235.39777 -4.3856751 -7.0131884 -9.9867907 3.8429538 -235.39777 0 1675500 -235.39781 -235.39781 3.0301461 3.9749303 5.059908 0.055600102 -235.39781 0 1675600 -235.39783 -235.39783 -5.2903985 -4.8659111 -4.5882466 -6.417038 -235.39783 0 1675700 -235.39785 -235.39785 -2.0665985 -3.4816127 -5.0668919 2.3487091 -235.39785 0 1675800 -235.39786 -235.39786 2.1875182 2.8597083 3.6357187 0.06712762 -235.39786 0 1675900 -235.39788 -235.39788 -3.2534598 -2.8885714 -2.6072291 -4.264579 -235.39788 0 1676000 -235.39788 -235.39788 -1.4162936 -2.4123924 -3.5229822 1.6864938 -235.39788 0 1676100 -235.39789 -235.39789 2.770762 3.170208 3.6759384 1.4661397 -235.39789 0 1676200 -235.3979 -235.3979 -2.4961813 -2.0530081 -1.6630088 -3.7725268 -235.3979 0 1676300 -235.39797 -235.39797 -8.2523639 -8.710568 -6.7722236 -9.2743003 -235.39797 0 1676400 -235.39798 -235.39798 0.28961646 0.53461888 0.12563693 0.20859357 -235.39798 0 1676500 -235.39798 -235.39798 -0.041526674 0.041825894 0.053997913 -0.22040383 -235.39798 0 1676600 -235.39798 -235.39798 -0.10530455 -0.006770921 -0.069490101 -0.23965263 -235.39798 0 1676700 -235.39798 -235.39798 0.0079135851 0.0080711307 0.0070572429 0.0086123818 -235.39798 0 1676800 -235.39798 -235.39798 9.152433e-05 0.00052967875 0.00079421071 -0.0010493165 -235.39798 0 1676900 -235.39798 -235.39798 0.0037010719 0.0036599403 0.0037437444 0.0036995309 -235.39798 0 1677000 -235.39798 -235.39798 -0.0020056333 -0.00083950413 -0.0031118618 -0.0020655339 -235.39798 0 1677002 -235.39798 -235.39798 0.00077806467 0.0004217923 0.0002866038 0.0016257979 -235.39798 0 Loop time of 1.07272 on 1 procs for 1766 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.39582495 -235.397978942 -235.397978942 Force two-norm initial, final = 0.557394 4.16099e-06 Force max component initial, final = 0.523552 3.48187e-06 Final line search alpha, max atom move = 1 3.48187e-06 Iterations, force evaluations = 1766 3532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45136 | 0.45136 | 0.45136 | 0.0 | 42.08 Neigh | 0.4364 | 0.4364 | 0.4364 | 0.0 | 40.68 Comm | 0.075461 | 0.075461 | 0.075461 | 0.0 | 7.03 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.03 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.15 Other | | 0.1076 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1711 Dangerous builds = 1525 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677002 -235.34788 -235.34788 135.76829 67.517909 47.157655 292.6293 -235.34788 0 1677100 -235.35013 -235.35013 -8.3110885 -9.5392042 -11.145046 -4.2490158 -235.35013 0 1677200 -235.35016 -235.35016 -2.6047909 -1.3818461 -0.15935128 -6.2731753 -235.35016 0 1677300 -235.35018 -235.35018 3.3455824 2.2527482 1.1700331 6.613966 -235.35018 0 1677400 -235.35025 -235.35025 2.0378461 3.0151355 4.1191521 -1.0207492 -235.35025 0 1677500 -235.35034 -235.35034 1.3626725 1.0762854 0.73362532 2.2781067 -235.35034 0 1677600 -235.35035 -235.35035 -0.53613333 -0.54015215 -0.69388895 -0.37435887 -235.35035 0 1677700 -235.35035 -235.35035 -0.025647408 -0.023884986 -0.012690336 -0.040366901 -235.35035 0 1677800 -235.35035 -235.35035 0.06370887 0.060772157 0.066427008 0.063927446 -235.35035 0 1677900 -235.35035 -235.35035 -0.045663811 -0.039947209 -0.02296448 -0.074079743 -235.35035 0 1678000 -235.35035 -235.35035 -0.0055539878 -0.0067024502 -0.01632443 0.0063649171 -235.35035 0 1678100 -235.35035 -235.35035 -0.00028909389 0.0029568235 -0.0005106128 -0.0033134924 -235.35035 0 1678200 -235.35035 -235.35035 -3.7759834e-05 0.00026161453 -0.00010741803 -0.000267476 -235.35035 0 1678300 -235.35035 -235.35035 -8.2875094e-05 -0.00072218431 0.00056530574 -9.1746709e-05 -235.35035 0 1678400 -235.35035 -235.35035 -0.00017100868 -0.00055697822 3.2158097e-06 4.0736368e-05 -235.35035 0 Loop time of 0.60609 on 1 procs for 1398 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.347880546 -235.350350333 -235.350350333 Force two-norm initial, final = 0.661641 1.22525e-06 Force max component initial, final = 0.627014 1.19386e-06 Final line search alpha, max atom move = 1 1.19386e-06 Iterations, force evaluations = 1398 2796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31943 | 0.31943 | 0.31943 | 0.0 | 52.70 Neigh | 0.1799 | 0.1799 | 0.1799 | 0.0 | 29.68 Comm | 0.034219 | 0.034219 | 0.034219 | 0.0 | 5.65 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.04 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.20 Other | | 0.07112 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 728 Dangerous builds = 636 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678400 -235.28833 -235.28833 155.29442 37.498573 78.064117 350.32057 -235.28833 0 1678500 -235.29145 -235.29145 8.2533893 4.5760033 2.1740145 18.01015 -235.29145 0 1678600 -235.29153 -235.29153 -9.5023433 -11.109203 -12.56379 -4.8340365 -235.29153 0 1678700 -235.29158 -235.29158 -3.1316086 -1.4810622 -0.31097163 -7.6027921 -235.29158 0 1678800 -235.29161 -235.29161 3.5173652 1.9091462 0.75490376 7.8880455 -235.29161 0 1678900 -235.29163 -235.29163 -5.5835 -6.4886101 -7.3182881 -2.9436019 -235.29163 0 1679000 -235.29165 -235.29165 -2.3393769 -1.0655398 -0.15690769 -5.7956832 -235.29165 0 1679100 -235.29166 -235.29166 3.0008086 1.9957742 1.2942598 5.7123917 -235.29166 0 1679200 -235.29181 -235.29181 -5.1953941 -6.1639993 -5.7906433 -3.6315399 -235.29181 0 1679300 -235.29183 -235.29183 1.6829688 1.3332792 1.681949 2.0336781 -235.29183 0 1679400 -235.29184 -235.29184 -0.66911181 -1.3218142 -0.47681199 -0.20870925 -235.29184 0 1679500 -235.29184 -235.29184 0.33435257 1.1110038 -0.42296091 0.31501477 -235.29184 0 1679600 -235.29184 -235.29184 -0.002541777 -0.00028691255 -0.0015089252 -0.0058294931 -235.29184 0 1679700 -235.29184 -235.29184 -0.00097750577 0.0023673823 0.00035258856 -0.0056524882 -235.29184 0 1679800 -235.29184 -235.29184 -0.029357073 -0.036516238 -0.033330356 -0.018224624 -235.29184 0 1679871 -235.29184 -235.29184 0.0014677365 0.009454519 -0.0013248599 -0.0037264497 -235.29184 0 Loop time of 0.72351 on 1 procs for 1471 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 = -235.288328322 -235.291838774 -235.291838774 Force two-norm initial, final = 0.785395 2.27497e-05 Force max component initial, final = 0.750803 2.02765e-05 Final line search alpha, max atom move = 1 2.02765e-05 Iterations, force evaluations = 1471 2941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34199 | 0.34199 | 0.34199 | 0.0 | 47.27 Neigh | 0.25617 | 0.25617 | 0.25617 | 0.0 | 35.41 Comm | 0.046459 | 0.046459 | 0.046459 | 0.0 | 6.42 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.03 Modify | 0.0013103 | 0.0013103 | 0.0013103 | 0.0 | 0.18 Other | | 0.07734 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1268 Dangerous builds = 1099 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679871 -235.22647 -235.22647 248.30663 94.778263 156.3533 493.78834 -235.22647 0 1679900 -235.23279 -235.23279 -25.544584 -30.348305 -33.425996 -12.859451 -235.23279 0 1680000 -235.23309 -235.23309 -8.1398074 -3.1854287 -1.2484268 -19.985567 -235.23309 0 1680100 -235.23327 -235.23327 8.6728061 4.3127952 2.5991032 19.10652 -235.23327 0 1680200 -235.23339 -235.23339 -13.113374 -15.703856 -16.937464 -6.6988031 -235.23339 0 1680300 -235.2339 -235.2339 -3.3672619 -4.1972541 -4.5710166 -1.3335151 -235.2339 0 1680400 -235.23406 -235.23406 -0.44988694 -1.3189241 -1.6200497 1.589313 -235.23406 0 1680500 -235.23409 -235.23409 -3.4478354 -3.5716324 -3.4349172 -3.3369565 -235.23409 0 1680600 -235.23409 -235.23409 -2.3926312 -2.2123658 -3.1720356 -1.7934923 -235.23409 0 1680700 -235.23409 -235.23409 -0.15308012 -0.066914728 -0.18652252 -0.20580312 -235.23409 0 1680787 -235.23409 -235.23409 0.0084896743 0.0041596764 0.012724282 0.0085850647 -235.23409 0 Loop time of 0.478681 on 1 procs for 916 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 = -235.226467189 -235.234089668 -235.234089668 Force two-norm initial, final = 1.14464 3.85919e-05 Force max component initial, final = 1.05856 2.72874e-05 Final line search alpha, max atom move = 1 2.72874e-05 Iterations, force evaluations = 916 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2215 | 0.2215 | 0.2215 | 0.0 | 46.27 Neigh | 0.17509 | 0.17509 | 0.17509 | 0.0 | 36.58 Comm | 0.030549 | 0.030549 | 0.030549 | 0.0 | 6.38 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.17 Other | | 0.05058 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 882 Dangerous builds = 771 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680787 -235.18451 -235.18451 363.67871 201.30161 241.00731 648.72721 -235.18451 0 1680800 -235.19714 -235.19714 -51.894743 14.741885 -46.019691 -124.40642 -235.19714 0 1680900 -235.19842 -235.19842 -10.140281 -19.398581 -21.444427 10.422165 -235.19842 0 1681000 -235.19868 -235.19868 8.3686844 12.38718 13.297409 -0.57853572 -235.19868 0 1681100 -235.19887 -235.19887 -15.262883 -13.852765 -13.78384 -18.152045 -235.19887 0 1681200 -235.19901 -235.19901 -6.4663168 -12.404259 -13.740555 6.7458635 -235.19901 0 1681300 -235.19912 -235.19912 5.6124127 8.3999264 9.0408053 -0.60349354 -235.19912 0 1681400 -235.19922 -235.19922 -10.951607 -9.9094059 -9.8548824 -13.090533 -235.19922 0 1681500 -235.19929 -235.19929 -4.7407104 -9.1251228 -10.121995 5.0249867 -235.19929 0 1681600 -235.19936 -235.19936 4.2668943 6.4325952 6.9399631 -0.57187533 -235.19936 0 1681700 -235.19941 -235.19941 -8.6462221 -7.8075455 -7.7610868 -10.370034 -235.19941 0 1681800 -235.19946 -235.19946 -3.7815336 -7.2979192 -8.1011728 4.0544911 -235.19946 0 1681900 -235.1995 -235.1995 3.4769511 5.2698464 5.6930387 -0.53203203 -235.1995 0 1682000 -235.19954 -235.19954 -7.2129187 -6.5033863 -6.4620303 -8.6733395 -235.19954 0 1682100 -235.19957 -235.19957 -3.1709626 -6.1312246 -6.8110295 3.4293661 -235.19957 0 1682200 -235.1996 -235.1996 2.9567481 4.4986891 4.8645706 -0.49301545 -235.1996 0 1682300 -235.19963 -235.19963 -6.23218 -5.6130364 -5.5760425 -7.5074609 -235.19963 0 1682400 -235.19966 -235.19966 -2.6902203 -5.2430248 -5.8312126 3.0035764 -235.19966 0 1682500 -235.19968 -235.19968 2.6034441 3.9996133 4.3327056 -0.52198653 -235.19968 0 1682600 -235.1997 -235.1997 -5.3962547 -4.810752 -4.7677195 -6.6102926 -235.1997 0 1682700 -235.19972 -235.19972 -2.1645972 -4.334373 -4.8345454 2.6751267 -235.19972 0 1682800 -235.19974 -235.19974 2.403515 3.7044106 4.0158829 -0.50974874 -235.19974 0 1682900 -235.19976 -235.19976 -4.790182 -4.2218698 -4.17333 -5.9753463 -235.19976 0 1683000 -235.19977 -235.19977 -1.9996596 -3.9569008 -4.4096219 2.3675438 -235.19977 0 1683100 -235.19979 -235.19979 2.4109885 3.5474798 3.8257155 -0.14022976 -235.19979 0 1683200 -235.1998 -235.1998 -4.3103078 -3.7603788 -3.7078608 -5.4626839 -235.1998 0 1683300 -235.19982 -235.19982 -1.8958715 -3.7044317 -4.1252481 2.1420655 -235.19982 0 1683400 -235.19983 -235.19983 2.4066826 3.4086082 3.6589269 0.15251274 -235.19983 0 1683500 -235.19984 -235.19984 -3.8987617 -3.3683433 -3.3135352 -5.0144067 -235.19984 0 1683600 -235.19985 -235.19985 -1.7869566 -3.474226 -3.8675846 1.9809407 -235.19985 0 1683700 -235.19986 -235.19986 2.4336701 3.323329 3.5507416 0.42693977 -235.19986 0 1683800 -235.19987 -235.19987 -3.4668318 -2.9498341 -2.89095 -4.5597113 -235.19987 0 1683900 -235.19988 -235.19988 -1.5806528 -3.1638671 -3.5326864 1.9545952 -235.19988 0 1684000 -235.19989 -235.19989 2.5063332 3.3013443 3.5101362 0.70751897 -235.19989 0 1684100 -235.1999 -235.1999 -3.1447688 -2.6203316 -2.554639 -4.2593358 -235.1999 0 1684200 -235.19991 -235.19991 -1.477155 -2.951201 -3.2952634 1.8149993 -235.19991 0 1684300 -235.19992 -235.19992 2.5772247 3.2730494 3.461626 0.99699862 -235.19992 0 1684400 -235.19993 -235.19993 -2.9617767 -2.3959149 -2.3185561 -4.170859 -235.19993 0 1684500 -235.19994 -235.19994 -1.4262793 -2.7945462 -3.1147377 1.6304462 -235.19994 0 1684600 -235.19994 -235.19994 2.8078823 3.4313113 3.6080166 1.384319 -235.19994 0 1684700 -235.19995 -235.19995 -2.8311415 -2.2223764 -2.1334992 -4.1375489 -235.19995 0 1684800 -235.19996 -235.19996 -1.4184494 -2.6865457 -2.9850059 1.4162035 -235.19996 0 1684900 -235.19997 -235.19997 2.9736072 3.4837266 3.6384974 1.7985975 -235.19997 0 1685000 -235.20013 -235.20013 -1.1741996 -0.96037457 -0.93204068 -1.6301836 -235.20013 0 1685100 -235.20016 -235.20016 1.5090895 1.5199424 1.9940552 1.013271 -235.20016 0 1685200 -235.20017 -235.20017 -0.10246951 -0.11303802 -0.11226154 -0.082108972 -235.20017 0 1685300 -235.20017 -235.20017 0.015555592 -0.00047838147 0.031834609 0.015310548 -235.20017 0 1685400 -235.20017 -235.20017 -0.031657717 -0.018292728 -0.0098208292 -0.066859594 -235.20017 0 1685500 -235.20017 -235.20017 -0.016847392 -0.01470388 0.013499196 -0.049337492 -235.20017 0 1685600 -235.20017 -235.20017 -0.021306735 -0.0050076473 -0.03884916 -0.020063399 -235.20017 0 1685700 -235.20017 -235.20017 -0.0039171848 0.0013574219 -0.010724323 -0.0023846533 -235.20017 0 1685723 -235.20017 -235.20017 0.0004035678 0.00090300248 -0.0012227689 0.0015304698 -235.20017 0 Loop time of 4.24663 on 1 procs for 4936 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.184508967 -235.200169455 -235.200169455 Force two-norm initial, final = 1.56565 5.7658e-06 Force max component initial, final = 1.39139 3.28172e-06 Final line search alpha, max atom move = 1 3.28172e-06 Iterations, force evaluations = 4936 9870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6024 | 1.6024 | 1.6024 | 0.0 | 37.73 Neigh | 1.917 | 1.917 | 1.917 | 0.0 | 45.14 Comm | 0.31386 | 0.31386 | 0.31386 | 0.0 | 7.39 Output | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.02 Modify | 0.0045633 | 0.0045633 | 0.0045633 | 0.0 | 0.11 Other | | 0.4078 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 7120 Dangerous builds = 6388 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685723 -235.18633 -235.18633 343.84734 225.76502 248.83155 556.94544 -235.18633 0 1685800 -235.19325 -235.19325 -19.137209 -17.356514 -17.268626 -22.786488 -235.19325 0 1685900 -235.19346 -235.19346 -7.3087603 -14.260513 -15.659757 7.9939893 -235.19346 0 1686000 -235.1936 -235.1936 6.0205985 8.9285262 9.5562024 -0.42293299 -235.1936 0 1686100 -235.1937 -235.1937 -10.406822 -9.6052062 -9.580172 -12.035088 -235.1937 0 1686200 -235.19376 -235.19376 -4.4310344 -8.5863995 -9.4933358 4.7866321 -235.19376 0 1686300 -235.19382 -235.19382 3.8625428 5.7580259 6.1817604 -0.35215787 -235.19382 0 1686400 -235.19386 -235.19386 -7.4200435 -6.7180334 -6.6733539 -8.8687432 -235.19386 0 1686500 -235.19421 -235.19421 -1.4143599 -0.16528576 0.030041452 -4.1078354 -235.19421 0 1686600 -235.19421 -235.19421 2.4547603 1.5138855 1.3557311 4.4946644 -235.19421 0 1686700 -235.19422 -235.19422 11.231778 13.819438 14.477916 5.3979818 -235.19422 0 1686800 -235.19429 -235.19429 -1.6729873 -1.5494468 -1.6377291 -1.8317861 -235.19429 0 1686900 -235.19429 -235.19429 -1.5691625 -0.77991654 -2.8591834 -1.0683875 -235.19429 0 1687000 -235.19429 -235.19429 0.067114552 0.080848928 0.053825199 0.06666953 -235.19429 0 1687100 -235.19429 -235.19429 0.0010664742 0.0053655351 -0.0062682474 0.0041021348 -235.19429 0 1687199 -235.19429 -235.19429 -0.0002178506 -0.00027725898 0.0017070203 -0.0020833131 -235.19429 0 Loop time of 1.02799 on 1 procs for 1476 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.186330514 -235.194291616 -235.194291616 Force two-norm initial, final = 1.40869 7.65754e-06 Force max component initial, final = 1.19546 4.47096e-06 Final line search alpha, max atom move = 1 4.47096e-06 Iterations, force evaluations = 1476 2952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41981 | 0.41981 | 0.41981 | 0.0 | 40.84 Neigh | 0.45963 | 0.45963 | 0.45963 | 0.0 | 44.71 Comm | 0.059583 | 0.059583 | 0.059583 | 0.0 | 5.80 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.03 Modify | 0.0013733 | 0.0013733 | 0.0013733 | 0.0 | 0.13 Other | | 0.08732 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1700 Dangerous builds = 1510 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687199 -235.19403 -235.19403 -54.11976 -43.906987 -39.471262 -78.981029 -235.19403 0 1687200 -235.19404 -235.19404 -12.112324 -3.0615049 1.4630946 -34.738562 -235.19404 0 1687300 -235.19419 -235.19419 -0.21709343 -0.30313216 -0.51322454 0.16507642 -235.19419 0 1687400 -235.19419 -235.19419 0.055285941 0.046008696 0.13620378 -0.016354654 -235.19419 0 1687500 -235.19419 -235.19419 -0.014300223 0.015394351 -0.034714034 -0.023580986 -235.19419 0 1687600 -235.19419 -235.19419 0.0026755723 -0.00028855803 0.0046061862 0.0037090886 -235.19419 0 1687700 -235.19419 -235.19419 -0.00022220295 -0.00023960366 -0.00023845967 -0.00018854552 -235.19419 0 1687796 -235.19419 -235.19419 1.8079666e-06 2.8720485e-06 1.98722e-06 5.6463123e-07 -235.19419 0 Loop time of 0.210389 on 1 procs for 597 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194030693 -235.194193458 -235.194193458 Force two-norm initial, final = 0.213216 8.89914e-09 Force max component initial, final = 0.169618 6.16764e-09 Final line search alpha, max atom move = 1 6.16764e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14132 | 0.14132 | 0.14132 | 0.0 | 67.17 Neigh | 0.024369 | 0.024369 | 0.024369 | 0.0 | 11.58 Comm | 0.011724 | 0.011724 | 0.011724 | 0.0 | 5.57 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.05 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.26 Other | | 0.03233 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 116 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687796 -235.19166 -235.19166 298.34141 213.07845 237.82686 444.11892 -235.19166 0 1687800 -235.1931 -235.1931 151.73045 334.43495 147.86582 -27.109437 -235.1931 0 1687900 -235.19464 -235.19464 -15.748711 -19.299911 -19.883184 -8.0630388 -235.19464 0 1688000 -235.19475 -235.19475 -5.5871344 -1.89336 -1.4593636 -13.408679 -235.19475 0 1688100 -235.19482 -235.19482 6.1488937 3.2365868 2.8970306 12.313064 -235.19482 0 1688200 -235.19488 -235.19488 -8.0631183 -9.8744502 -10.167393 -4.1475112 -235.19488 0 1688300 -235.19491 -235.19491 -3.3040033 -1.1439535 -0.89362168 -7.8744349 -235.19491 0 1688400 -235.19494 -235.19494 4.0244364 2.2483813 2.0457893 7.7791386 -235.19494 0 1688500 -235.19496 -235.19496 -10.748176 -15.298545 -15.957199 -0.98878422 -235.19496 0 1688600 -235.19513 -235.19513 0.67322908 0.83036475 0.73254598 0.45677651 -235.19513 0 1688700 -235.19516 -235.19516 -2.2269483 -7.6833223 -1.1483635 2.1508409 -235.19516 0 1688800 -235.19517 -235.19517 -0.38724926 -0.73167823 0.20962217 -0.63969173 -235.19517 0 1688900 -235.19517 -235.19517 -0.047485287 0.013606861 0.007532525 -0.16359525 -235.19517 0 1689000 -235.19517 -235.19517 -0.0010756398 -0.014015745 0.010254667 0.00053415914 -235.19517 0 1689043 -235.19517 -235.19517 0.002418563 0.0032085258 0.00070271609 0.0033444472 -235.19517 0 Loop time of 0.942975 on 1 procs for 1247 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191662452 -235.195169107 -235.195169107 Force two-norm initial, final = 1.18148 1.59168e-05 Force max component initial, final = 0.953697 7.18177e-06 Final line search alpha, max atom move = 1 7.18177e-06 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40791 | 0.40791 | 0.40791 | 0.0 | 43.26 Neigh | 0.38027 | 0.38027 | 0.38027 | 0.0 | 40.33 Comm | 0.07763 | 0.07763 | 0.07763 | 0.0 | 8.23 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.13 Other | | 0.07567 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1307 Dangerous builds = 1153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689043 -235.19549 -235.19549 278.03532 209.45992 233.04879 391.59726 -235.19549 0 1689100 -235.19745 -235.19745 -5.0207977 -10.576321 -10.98541 6.4993374 -235.19745 0 1689200 -235.19753 -235.19753 4.1692405 6.5747819 6.7545802 -0.82164056 -235.19753 0 1689300 -235.19758 -235.19758 -7.2967894 -6.5462077 -6.5247472 -8.8194132 -235.19758 0 1689400 -235.19761 -235.19761 -9.1242579 -15.45304 -15.928239 4.0085055 -235.19761 0 1689500 -235.19778 -235.19778 -3.4476031 -4.5323509 -4.6206524 -1.189806 -235.19778 0 1689600 -235.19781 -235.19781 -16.919892 -12.999011 -12.7675 -24.993165 -235.19781 0 1689700 -235.19781 -235.19781 0.29394903 0.39797047 0.43215301 0.051723606 -235.19781 0 1689800 -235.19781 -235.19781 -0.00093316567 -0.019483121 0.0058626942 0.010820929 -235.19781 0 1689812 -235.19781 -235.19781 0.0089634075 0.014851805 0.0061144902 0.0059239276 -235.19781 0 Loop time of 0.598735 on 1 procs for 769 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195492618 -235.197814621 -235.197814621 Force two-norm initial, final = 1.08221 4.031e-05 Force max component initial, final = 0.841244 3.19179e-05 Final line search alpha, max atom move = 1 3.19179e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20981 | 0.20981 | 0.20981 | 0.0 | 35.04 Neigh | 0.27719 | 0.27719 | 0.27719 | 0.0 | 46.30 Comm | 0.068398 | 0.068398 | 0.068398 | 0.0 | 11.42 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.11 Other | | 0.04252 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 854 Dangerous builds = 757 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689812 -235.19908 -235.19908 263.78779 206.72494 221.4899 363.14855 -235.19908 0 1689900 -235.20073 -235.20073 -4.2282673 -1.3693562 -1.2818236 -10.033622 -235.20073 0 1690000 -235.20076 -235.20076 4.7834425 2.652268 2.588847 9.1092124 -235.20076 0 1690100 -235.20079 -235.20079 -5.9937716 -7.420004 -7.4796764 -3.0816343 -235.20079 0 1690200 -235.20093 -235.20093 0.069309708 8.7405555 8.9914115 -17.524038 -235.20093 0 1690300 -235.20096 -235.20096 -0.59728645 0.82062299 -1.2862317 -1.3262507 -235.20096 0 1690400 -235.20096 -235.20096 -0.011076959 -0.02670357 -0.043669329 0.037142023 -235.20096 0 1690500 -235.20096 -235.20096 -0.20444709 -0.24175942 -0.092877952 -0.2787039 -235.20096 0 1690600 -235.20096 -235.20096 0.035908207 0.028400323 0.048613293 0.030711006 -235.20096 0 1690700 -235.20096 -235.20096 -0.012546417 -0.0083374897 -0.01374499 -0.01555677 -235.20096 0 1690800 -235.20096 -235.20096 -0.0061651559 -0.0006858041 -0.0042518343 -0.013557829 -235.20096 0 1690900 -235.20096 -235.20096 -0.00012870999 2.9446019e-06 -0.00059086168 0.0002017871 -235.20096 0 1691000 -235.20096 -235.20096 -2.1279518e-05 -0.00054368815 0.00023884067 0.00024100892 -235.20096 0 1691100 -235.20096 -235.20096 -3.7977698e-05 -4.9064534e-05 -7.4823628e-06 -5.7386196e-05 -235.20096 0 1691200 -235.20096 -235.20096 -1.3110898e-05 1.8481539e-05 -9.56366e-05 3.7822367e-05 -235.20096 0 1691216 -235.20096 -235.20096 -7.4093196e-05 -7.1002015e-05 -7.3145944e-05 -7.8131628e-05 -235.20096 0 Loop time of 0.701964 on 1 procs for 1404 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199080907 -235.20096069 -235.20096069 Force two-norm initial, final = 1.02059 2.86415e-07 Force max component initial, final = 0.78041 1.67926e-07 Final line search alpha, max atom move = 1 1.67926e-07 Iterations, force evaluations = 1404 2808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39858 | 0.39858 | 0.39858 | 0.0 | 56.78 Neigh | 0.1435 | 0.1435 | 0.1435 | 0.0 | 20.44 Comm | 0.069545 | 0.069545 | 0.069545 | 0.0 | 9.91 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.04 Modify | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.18 Other | | 0.08882 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 706 Dangerous builds = 637 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691216 -235.20276 -235.20276 231.1794 186.00771 194.72129 312.80922 -235.20276 0 1691300 -235.20389 -235.20389 -8.2013145 -7.3820517 -7.3779753 -9.8439164 -235.20389 0 1691400 -235.20393 -235.20393 -2.7673197 -5.9706495 -6.0114533 3.6801437 -235.20393 0 1691500 -235.20396 -235.20396 2.5049939 4.0470983 4.0668909 -0.59900738 -235.20396 0 1691600 -235.20405 -235.20405 -5.4198251 -7.2304128 -7.302727 -1.7263355 -235.20405 0 1691700 -235.20408 -235.20408 -3.2292191 -4.1750447 -4.1899177 -1.3226949 -235.20408 0 1691800 -235.20409 -235.20409 0.42540793 0.39657271 0.39651435 0.48313674 -235.20409 0 1691900 -235.20409 -235.20409 -0.015794419 -0.44777245 -0.088005789 0.48839498 -235.20409 0 1692000 -235.20409 -235.20409 -0.00057095091 0.043580374 -0.070686588 0.025393361 -235.20409 0 1692100 -235.20409 -235.20409 -0.0066328296 -0.020241534 -0.012054256 0.012397301 -235.20409 0 1692200 -235.20409 -235.20409 -0.050278628 -0.063669459 -0.028510814 -0.058655611 -235.20409 0 1692300 -235.20409 -235.20409 -0.00088455598 -0.001680483 0.0066984868 -0.0076716717 -235.20409 0 1692400 -235.20409 -235.20409 5.1165866e-05 -6.2201467e-05 0.00049672027 -0.0002810212 -235.20409 0 1692500 -235.20409 -235.20409 3.093211e-06 2.4760595e-05 -3.5379753e-06 -1.1942987e-05 -235.20409 0 1692600 -235.20409 -235.20409 2.1480266e-09 3.1609419e-09 -2.7371901e-09 6.020328e-09 -235.20409 0 1692628 -235.20409 -235.20409 -3.5891607e-09 -1.3556188e-09 -3.7720034e-09 -5.6398598e-09 -235.20409 0 Loop time of 0.675299 on 1 procs for 1412 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202761363 -235.204092304 -235.204092304 Force two-norm initial, final = 0.890816 2.66926e-11 Force max component initial, final = 0.672455 1.21258e-11 Final line search alpha, max atom move = 1 1.21258e-11 Iterations, force evaluations = 1412 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35246 | 0.35246 | 0.35246 | 0.0 | 52.19 Neigh | 0.17161 | 0.17161 | 0.17161 | 0.0 | 25.41 Comm | 0.036077 | 0.036077 | 0.036077 | 0.0 | 5.34 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.04 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.17 Other | | 0.1138 | | | 16.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 832 Dangerous builds = 775 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692628 -235.20599 -235.20599 182.39203 150.42537 153.46924 243.28146 -235.20599 0 1692700 -235.20674 -235.20674 -6.0857753 -7.9755087 -7.9873212 -2.2944959 -235.20674 0 1692800 -235.20676 -235.20676 -0.55498705 -0.1216373 -0.10413686 -1.439187 -235.20676 0 1692900 -235.20677 -235.20677 -0.37488749 -0.57002408 -0.22070066 -0.33393772 -235.20677 0 1693000 -235.20677 -235.20677 -0.058405805 -0.081729056 -0.040241683 -0.053246675 -235.20677 0 1693100 -235.20677 -235.20677 0.035163334 0.05075384 -0.00089808321 0.055634246 -235.20677 0 1693200 -235.20677 -235.20677 0.00059908823 6.916071e-05 0.0007805086 0.00094759537 -235.20677 0 1693300 -235.20677 -235.20677 0.00038013547 0.00086279364 0.00024207769 3.5535092e-05 -235.20677 0 1693364 -235.20677 -235.20677 -2.669279e-07 -8.4314966e-07 1.5629457e-06 -1.5205797e-06 -235.20677 0 Loop time of 0.515818 on 1 procs for 736 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.205989798 -235.20677043 -235.20677043 Force two-norm initial, final = 0.700671 9.50659e-08 Force max component initial, final = 0.523141 2.49805e-08 Final line search alpha, max atom move = 0.5 1.24902e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35657 | 0.35657 | 0.35657 | 0.0 | 69.13 Neigh | 0.060242 | 0.060242 | 0.060242 | 0.0 | 11.68 Comm | 0.014351 | 0.014351 | 0.014351 | 0.0 | 2.78 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.12 Other | | 0.08394 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 235 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693364 -235.20816 -235.20816 110.16969 92.124764 92.840937 145.54337 -235.20816 0 1693400 -235.20829 -235.20829 -5.9016519 -12.777184 -12.778709 7.8509374 -235.20829 0 1693500 -235.20837 -235.20837 3.2332373 5.1450973 5.1465417 -0.59192706 -235.20837 0 1693600 -235.20839 -235.20839 -4.2004877 -3.6574434 -3.6576221 -5.2863976 -235.20839 0 1693700 -235.2084 -235.2084 -1.4277053 -3.0000843 -3.0014712 1.7184397 -235.2084 0 1693800 -235.20843 -235.20843 -1.779707 -0.99983153 -2.0038862 -2.3354033 -235.20843 0 1693900 -235.20843 -235.20843 -0.42587684 -0.21545506 0.20211615 -1.2642916 -235.20843 0 1694000 -235.20843 -235.20843 -0.0013841036 -0.00047659847 -0.0033231534 -0.00035255899 -235.20843 0 1694100 -235.20843 -235.20843 -7.8650139e-05 -0.0075084578 0.0047999103 0.002472597 -235.20843 0 1694200 -235.20843 -235.20843 6.1374685e-05 0.00033492985 -0.00043066934 0.00027986355 -235.20843 0 1694300 -235.20843 -235.20843 5.4994873e-06 -9.5659116e-06 1.3817986e-05 1.2246387e-05 -235.20843 0 1694311 -235.20843 -235.20843 -2.3647609e-07 3.713425e-07 6.765765e-07 -1.7573473e-06 -235.20843 0 Loop time of 0.811323 on 1 procs for 947 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208162528 -235.208434982 -235.208434982 Force two-norm initial, final = 0.42242 4.80536e-09 Force max component initial, final = 0.313041 3.78009e-09 Final line search alpha, max atom move = 1 3.78009e-09 Iterations, force evaluations = 947 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41836 | 0.41836 | 0.41836 | 0.0 | 51.57 Neigh | 0.24872 | 0.24872 | 0.24872 | 0.0 | 30.66 Comm | 0.040597 | 0.040597 | 0.040597 | 0.0 | 5.00 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.11 Other | | 0.1025 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 661 Dangerous builds = 597 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694311 -235.20881 -235.20881 23.728594 20.049181 20.232048 30.904552 -235.20881 0 1694400 -235.20882 -235.20882 0.36425686 0.8464162 0.46013586 -0.21378147 -235.20882 0 1694500 -235.20882 -235.20882 0.019949934 0.013712145 0.015826436 0.03031122 -235.20882 0 1694600 -235.20882 -235.20882 0.0070428773 0.0095506814 0.020016438 -0.0084384875 -235.20882 0 1694700 -235.20882 -235.20882 0.0039952091 0.0045307421 0.0028653992 0.0045894861 -235.20882 0 Loop time of 0.142831 on 1 procs for 389 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208805831 -235.208817679 -235.208817679 Force two-norm initial, final = 0.0907201 1.5254e-05 Force max component initial, final = 0.06648 9.87281e-06 Final line search alpha, max atom move = 1 9.87281e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098371 | 0.098371 | 0.098371 | 0.0 | 68.87 Neigh | 0.014108 | 0.014108 | 0.014108 | 0.0 | 9.88 Comm | 0.007612 | 0.007612 | 0.007612 | 0.0 | 5.33 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.04 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.26 Other | | 0.02231 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 54 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694700 -235.20762 -235.20762 -70.970037 -59.886513 -60.561826 -92.461771 -235.20762 0 1694800 -235.20772 -235.20772 -0.17207815 -0.0090997271 -0.74192127 0.23478656 -235.20772 0 1694900 -235.20772 -235.20772 0.11393652 0.083170856 0.076125492 0.18251321 -235.20772 0 1695000 -235.20772 -235.20772 0.069165887 0.041223571 0.073397817 0.092876272 -235.20772 0 1695100 -235.20772 -235.20772 0.00056125742 -0.017812246 0.047099498 -0.02760348 -235.20772 0 1695200 -235.20772 -235.20772 0.016013696 0.015266886 0.020959834 0.01181437 -235.20772 0 1695300 -235.20772 -235.20772 0.0051141995 0.0045590554 0.0024929257 0.0082906175 -235.20772 0 1695400 -235.20772 -235.20772 0.0025662407 0.003214606 0.0050224163 -0.00053830026 -235.20772 0 1695500 -235.20772 -235.20772 -1.1811697e-05 -3.8677601e-05 7.6902323e-06 -4.4477225e-06 -235.20772 0 1695600 -235.20772 -235.20772 -6.1920385e-09 -1.3859936e-07 8.655869e-08 3.3464559e-08 -235.20772 0 1695657 -235.20772 -235.20772 -3.4487872e-08 4.8516158e-08 1.0735482e-09 -1.5305332e-07 -235.20772 0 Loop time of 0.340664 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207619149 -235.207724906 -235.207724906 Force two-norm initial, final = 0.271355 3.50458e-10 Force max component initial, final = 0.198904 3.29231e-10 Final line search alpha, max atom move = 1 3.29231e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25251 | 0.25251 | 0.25251 | 0.0 | 74.12 Neigh | 0.012322 | 0.012322 | 0.012322 | 0.0 | 3.62 Comm | 0.016975 | 0.016975 | 0.016975 | 0.0 | 4.98 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.05 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.27 Other | | 0.05776 | | | 16.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695657 -235.20497 -235.20497 -155.71777 -131.44744 -132.20925 -203.49663 -235.20497 0 1695700 -235.20546 -235.20546 -0.37665172 -0.086463275 -0.08399483 -0.95949707 -235.20546 0 1695800 -235.20549 -235.20549 -0.8689042 0.049617263 0.206936 -2.8632659 -235.20549 0 1695900 -235.20549 -235.20549 0.065489643 0.32559483 -0.052460148 -0.076665752 -235.20549 0 1696000 -235.20549 -235.20549 0.034224068 0.18397775 -0.064971773 -0.016333772 -235.20549 0 1696100 -235.20549 -235.20549 -0.051250527 -0.052139618 -0.018404637 -0.083207326 -235.20549 0 1696124 -235.20549 -235.20549 -0.016754514 -0.011868403 -0.02406174 -0.014333399 -235.20549 0 Loop time of 0.162989 on 1 procs for 467 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204969574 -235.205491979 -235.205491979 Force two-norm initial, final = 0.595728 7.00206e-05 Force max component initial, final = 0.437725 5.17504e-05 Final line search alpha, max atom move = 1 5.17504e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10701 | 0.10701 | 0.10701 | 0.0 | 65.65 Neigh | 0.023399 | 0.023399 | 0.023399 | 0.0 | 14.36 Comm | 0.008924 | 0.008924 | 0.008924 | 0.0 | 5.48 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.05 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.22 Other | | 0.02321 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 120 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696124 -235.20149 -235.20149 -214.76244 -177.13092 -185.02579 -282.13061 -235.20149 0 1696200 -235.20246 -235.20246 -3.3539666 -2.7895059 -2.7824952 -4.4898986 -235.20246 0 1696300 -235.20248 -235.20248 -5.6697775 -7.1444685 -7.1838368 -2.6810271 -235.20248 0 1696400 -235.20251 -235.20251 -4.7978023 -5.2318314 -5.3510643 -3.8105112 -235.20251 0 1696500 -235.20252 -235.20252 -0.013738108 0.019311785 -1.9277029e-05 -0.06050683 -235.20252 0 1696600 -235.20252 -235.20252 -0.229741 -0.37127999 0.031399569 -0.34934256 -235.20252 0 1696700 -235.20252 -235.20252 -0.076931155 -0.0035911932 -0.064004273 -0.163198 -235.20252 0 1696800 -235.20252 -235.20252 -0.026739339 0.0078998755 -0.02374811 -0.064369783 -235.20252 0 1696900 -235.20252 -235.20252 0.0016072459 0.062780056 -0.014584948 -0.04337337 -235.20252 0 1697000 -235.20252 -235.20252 -0.006247815 -0.013878954 0.016753135 -0.021617626 -235.20252 0 1697100 -235.20252 -235.20252 -0.012342908 -0.078958831 0.030511111 0.011418996 -235.20252 0 1697200 -235.20252 -235.20252 0.038796306 0.057228191 0.046747813 0.012412915 -235.20252 0 1697300 -235.20252 -235.20252 0.030808758 0.044143403 0.034763396 0.013519473 -235.20252 0 1697400 -235.20252 -235.20252 0.0051713207 0.017867381 0.0089657742 -0.011319193 -235.20252 0 1697474 -235.20252 -235.20252 0.0066447974 0.0068306847 0.0077698736 0.0053338339 -235.20252 0 Loop time of 0.562601 on 1 procs for 1350 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 = -235.201487551 -235.202519539 -235.202519539 Force two-norm initial, final = 0.822323 3.53114e-05 Force max component initial, final = 0.606754 1.67071e-05 Final line search alpha, max atom move = 1 1.67071e-05 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35704 | 0.35704 | 0.35704 | 0.0 | 63.46 Neigh | 0.0904 | 0.0904 | 0.0904 | 0.0 | 16.07 Comm | 0.031026 | 0.031026 | 0.031026 | 0.0 | 5.51 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.04 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.23 Other | | 0.0826 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 370 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697474 -235.19777 -235.19777 -253.29957 -204.46203 -218.98628 -336.4504 -235.19777 0 1697500 -235.19832 -235.19832 13.409426 24.982431 25.499528 -10.25368 -235.19832 0 1697600 -235.19911 -235.19911 -7.5548206 -9.5561689 -9.6780146 -3.4302782 -235.19911 0 1697700 -235.19915 -235.19915 -3.8192948 -1.3713552 -1.2605523 -8.825977 -235.19915 0 1697800 -235.19917 -235.19917 4.2705461 2.7256586 2.663713 7.4222668 -235.19917 0 1697900 -235.19931 -235.19931 0.59309402 1.0229249 1.2770477 -0.52069049 -235.19931 0 1698000 -235.19932 -235.19932 0.32768702 0.30587874 0.35522409 0.32195824 -235.19932 0 1698100 -235.19932 -235.19932 -0.2564296 -0.33345904 -0.044603659 -0.39122609 -235.19932 0 1698200 -235.19932 -235.19932 -0.011195126 0.049297067 -0.08981689 0.0069344447 -235.19932 0 1698300 -235.19932 -235.19932 -0.0028027547 -0.013189932 0.027265546 -0.022483878 -235.19932 0 1698400 -235.19932 -235.19932 -0.0036486761 0.00076144261 -0.0020071064 -0.0097003644 -235.19932 0 1698432 -235.19932 -235.19932 -0.00060746293 -0.0021800793 0.0047821802 -0.0044244897 -235.19932 0 Loop time of 0.667317 on 1 procs for 958 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197772576 -235.19932369 -235.19932369 Force two-norm initial, final = 0.972005 1.56155e-05 Force max component initial, final = 0.723385 1.02798e-05 Final line search alpha, max atom move = 1 1.02798e-05 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26554 | 0.26554 | 0.26554 | 0.0 | 39.79 Neigh | 0.29383 | 0.29383 | 0.29383 | 0.0 | 44.03 Comm | 0.032653 | 0.032653 | 0.032653 | 0.0 | 4.89 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.14 Other | | 0.07413 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 782 Dangerous builds = 744 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698432 -235.19438 -235.19438 -270.98277 -211.24515 -235.86512 -365.83803 -235.19438 0 1698500 -235.19542 -235.19542 12.117938 22.196794 23.274229 -9.1172077 -235.19542 0 1698600 -235.19591 -235.19591 -10.902984 -8.5970286 -8.4264702 -15.685452 -235.19591 0 1698700 -235.19606 -235.19606 -2.3094537 -7.5054371 -8.009126 8.586202 -235.19606 0 1698800 -235.19613 -235.19613 4.0141995 5.8808764 6.0899844 0.071737614 -235.19613 0 1698900 -235.19616 -235.19616 -6.269219 -5.524 -5.4852088 -7.7984482 -235.19616 0 1699000 -235.19619 -235.19619 -1.9990619 -4.400148 -4.6402536 3.0432159 -235.19619 0 1699100 -235.19621 -235.19621 2.497691 3.7968107 3.9389934 -0.24273107 -235.19621 0 1699200 -235.19632 -235.19632 1.9833893 0.36560879 0.22884115 5.355718 -235.19632 0 1699300 -235.19636 -235.19636 0.46130233 0.48292869 0.42834823 0.47263006 -235.19636 0 1699400 -235.19636 -235.19636 -0.076560591 -0.17774934 0.25133035 -0.30326278 -235.19636 0 1699500 -235.19636 -235.19636 -0.19192864 -0.11909073 -0.1770251 -0.27967008 -235.19636 0 1699600 -235.19636 -235.19636 -0.019055722 0.011937818 -0.0079332461 -0.061171739 -235.19636 0 1699700 -235.19636 -235.19636 -0.0045432595 -0.0036647502 -0.008950356 -0.0010146722 -235.19636 0 1699800 -235.19636 -235.19636 -0.0154027 -0.01765229 -0.0067032403 -0.02185257 -235.19636 0 1699801 -235.19636 -235.19636 0.010384943 0.017186424 0.027094817 -0.013126411 -235.19636 0 Loop time of 1.15391 on 1 procs for 1369 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194383792 -235.196361761 -235.196361761 Force two-norm initial, final = 1.04368 8.05654e-05 Force max component initial, final = 0.786321 5.82234e-05 Final line search alpha, max atom move = 1 5.82234e-05 Iterations, force evaluations = 1369 2738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44975 | 0.44975 | 0.44975 | 0.0 | 38.98 Neigh | 0.48281 | 0.48281 | 0.48281 | 0.0 | 41.84 Comm | 0.082311 | 0.082311 | 0.082311 | 0.0 | 7.13 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.02 Modify | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.11 Other | | 0.1375 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1502 Dangerous builds = 1446 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699801 -235.19197 -235.19197 -266.8148 -196.05872 -234.43883 -369.94686 -235.19197 0 1699900 -235.19332 -235.19332 -30.804713 -38.184421 -39.740279 -14.489439 -235.19332 0 1700000 -235.19372 -235.19372 -11.00757 -5.4997861 -4.6448971 -22.878028 -235.19372 0 1700100 -235.19387 -235.19387 10.724191 8.8689815 8.6803012 14.623291 -235.19387 0 1700200 -235.19394 -235.19394 -8.6827118 -10.634635 -11.044788 -4.3687121 -235.19394 0 1700300 -235.19398 -235.19398 -3.8204426 -1.4768189 -1.1108233 -8.8736857 -235.19398 0 1700400 -235.19401 -235.19401 4.3449331 2.6570751 2.420912 7.9568121 -235.19401 0 1700500 -235.19403 -235.19403 -5.3320632 -6.4843244 -6.7289806 -2.7828846 -235.19403 0 1700600 -235.1942 -235.1942 -3.0189433 -0.58275676 -0.083500169 -8.390573 -235.1942 0 1700700 -235.19421 -235.19421 0.30543034 0.23569981 0.22921165 0.45137957 -235.19421 0 1700800 -235.19421 -235.19421 -0.0032484355 -0.0074939934 -0.0099379312 0.0076866182 -235.19421 0 1700900 -235.19421 -235.19421 0.0039488256 0.0048056641 0.0011235081 0.0059173047 -235.19421 0 1701000 -235.19421 -235.19421 0.01541595 0.014599338 0.018007599 0.013640913 -235.19421 0 1701100 -235.19421 -235.19421 0.0093784084 0.0084093367 0.0093366273 0.010389261 -235.19421 0 1701200 -235.19421 -235.19421 0.0058430882 0.012321489 -0.0030957904 0.0083035662 -235.19421 0 1701218 -235.19421 -235.19421 -0.0093307531 -0.0084383145 -0.0086795897 -0.010874355 -235.19421 0 Loop time of 0.987996 on 1 procs for 1417 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191969541 -235.194208175 -235.194208175 Force two-norm initial, final = 1.03493 3.6716e-05 Force max component initial, final = 0.794875 2.33636e-05 Final line search alpha, max atom move = 1 2.33636e-05 Iterations, force evaluations = 1417 2834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43694 | 0.43694 | 0.43694 | 0.0 | 44.22 Neigh | 0.39926 | 0.39926 | 0.39926 | 0.0 | 40.41 Comm | 0.064533 | 0.064533 | 0.064533 | 0.0 | 6.53 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.03 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.14 Other | | 0.08558 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1459 Dangerous builds = 1401 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701218 -235.19275 -235.19275 -279.68392 -188.75452 -229.54392 -420.75331 -235.19275 0 1701300 -235.19684 -235.19684 -15.663099 -19.647726 -20.489618 -6.8519517 -235.19684 0 1701400 -235.19696 -235.19696 -7.2566457 -3.4705864 -2.9618359 -15.337515 -235.19696 0 1701500 -235.19704 -235.19704 8.457332 6.6932632 6.5429398 12.135793 -235.19704 0 1701600 -235.19709 -235.19709 -7.9838559 -9.6986624 -10.068938 -4.1839674 -235.19709 0 1701700 -235.19713 -235.19713 -3.8597289 -1.4922326 -1.1690778 -8.9178762 -235.19713 0 1701800 -235.19716 -235.19716 4.4140902 2.6110368 2.3969569 8.2342767 -235.19716 0 1701900 -235.19718 -235.19718 -6.0600421 -7.3656807 -7.6458634 -3.1685822 -235.19718 0 1702000 -235.1972 -235.1972 -3.0304076 -1.1128018 -0.85250368 -7.1259175 -235.1972 0 1702100 -235.19722 -235.19722 3.5439092 2.1469526 1.9826322 6.5021427 -235.19722 0 1702200 -235.19724 -235.19724 -4.8359964 -5.851367 -6.0701681 -2.5864541 -235.19724 0 1702300 -235.19725 -235.19725 -2.1317785 -0.57255636 -0.35775742 -5.4650216 -235.19725 0 1702400 -235.19726 -235.19726 2.9840623 1.7463715 1.5982359 5.6075796 -235.19726 0 1702500 -235.19727 -235.19727 -4.0046618 -4.8681638 -5.0525204 -2.0933012 -235.19727 0 1702600 -235.19728 -235.19728 -1.5902525 -0.25755118 -0.07131908 -4.4418871 -235.19728 0 1702700 -235.19729 -235.19729 2.8580025 1.8043492 1.6816325 5.0880257 -235.19729 0 1702800 -235.1973 -235.1973 -3.2057639 -4.0093703 -4.1745427 -1.4333787 -235.1973 0 1702900 -235.19731 -235.19731 -1.2107972 0.011623719 0.18583577 -3.8298512 -235.19731 0 1703000 -235.19732 -235.19732 2.6074995 1.6430832 1.5303445 4.6490707 -235.19732 0 1703100 -235.19733 -235.19733 -2.56595 -3.2903721 -3.434883 -0.9725949 -235.19733 0 1703200 -235.19733 -235.19733 -0.89098853 0.30825756 0.48259683 -3.46382 -235.19733 0 1703300 -235.19734 -235.19734 2.1492323 1.1971347 1.0799971 4.1705652 -235.19734 0 1703400 -235.19748 -235.19748 11.323918 12.633516 13.583314 7.7549218 -235.19748 0 1703500 -235.19749 -235.19749 0.85993282 1.5013327 -0.024979435 1.1034451 -235.19749 0 1703600 -235.19749 -235.19749 0.043866926 -0.099751297 0.15583803 0.075514047 -235.19749 0 1703700 -235.19749 -235.19749 0.0042322288 0.0066913187 0.0062392971 -0.00023392932 -235.19749 0 1703800 -235.19749 -235.19749 -0.00090865087 -0.00047669251 -0.00027783329 -0.0019714268 -235.19749 0 1703900 -235.19749 -235.19749 -0.00035372821 -0.00027399807 -0.00031420166 -0.00047298489 -235.19749 0 1704000 -235.19749 -235.19749 -9.4058069e-05 -0.00010734641 -0.00013096958 -4.3858224e-05 -235.19749 0 1704039 -235.19749 -235.19749 8.0843822e-09 -5.3626584e-07 -1.5981697e-07 7.2033595e-07 -235.19749 0 Loop time of 2.9802 on 1 procs for 2821 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.192753249 -235.197489014 -235.197489014 Force two-norm initial, final = 1.11273 6.27471e-09 Force max component initial, final = 0.90371 1.54735e-09 Final line search alpha, max atom move = 0.5 7.73673e-10 Iterations, force evaluations = 2821 5640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2424 | 1.2424 | 1.2424 | 0.0 | 41.69 Neigh | 1.2813 | 1.2813 | 1.2813 | 0.0 | 42.99 Comm | 0.22373 | 0.22373 | 0.22373 | 0.0 | 7.51 Output | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.02 Modify | 0.0028303 | 0.0028303 | 0.0028303 | 0.0 | 0.09 Other | | 0.2294 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 3737 Dangerous builds = 3422 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704039 -235.21043 -235.21043 -279.38248 -159.75657 -211.71329 -466.67757 -235.21043 0 1704100 -235.21816 -235.21816 -3.7874118 -6.7335217 -7.8889353 3.2602215 -235.21816 0 1704200 -235.2182 -235.2182 3.1238404 4.968236 5.4942389 -1.0909537 -235.2182 0 1704300 -235.21824 -235.21824 -6.7588453 -6.0033595 -5.908136 -8.3650403 -235.21824 0 1704400 -235.21848 -235.21848 -16.624693 -28.602544 -31.948169 10.676635 -235.21848 0 1704500 -235.21858 -235.21858 2.3439269 3.2825109 3.5558463 0.19342348 -235.21858 0 1704600 -235.21859 -235.21859 -2.6254751 -2.0021363 -1.880707 -3.993582 -235.21859 0 1704700 -235.2187 -235.2187 -0.020972166 0.6923015 0.86492451 -1.6201425 -235.2187 0 1704800 -235.21873 -235.21873 -1.5741189 0.18322408 -3.6667502 -1.2388306 -235.21873 0 1704900 -235.21873 -235.21873 0.21056367 0.15900686 0.27067994 0.20200419 -235.21873 0 1705000 -235.21873 -235.21873 -0.021485663 -0.067781383 0.063083811 -0.059759416 -235.21873 0 1705100 -235.21873 -235.21873 -0.019513822 -0.018079292 -0.023426857 -0.017035316 -235.21873 0 1705200 -235.21873 -235.21873 -0.010129639 -0.012733844 -0.0057656928 -0.011889381 -235.21873 0 1705287 -235.21873 -235.21873 0.0025133654 0.00014734333 0.0044021701 0.0029905827 -235.21873 0 Loop time of 1.37089 on 1 procs for 1248 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.210426996 -235.218734162 -235.218734162 Force two-norm initial, final = 1.16233 1.17609e-05 Force max component initial, final = 1.00187 9.44411e-06 Final line search alpha, max atom move = 1 9.44411e-06 Iterations, force evaluations = 1248 2495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61513 | 0.61513 | 0.61513 | 0.0 | 44.87 Neigh | 0.5266 | 0.5266 | 0.5266 | 0.0 | 38.41 Comm | 0.090008 | 0.090008 | 0.090008 | 0.0 | 6.57 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.09 Other | | 0.1377 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1100 Dangerous builds = 964 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705287 -235.2538 -235.2538 -279.71248 -130.74959 -200.69642 -507.69144 -235.2538 0 1705300 -235.26214 -235.26214 -38.855311 -15.044902 -64.876855 -36.644175 -235.26214 0 1705400 -235.26331 -235.26331 -12.396569 -14.713798 -16.287442 -6.1884652 -235.26331 0 1705500 -235.26339 -235.26339 -5.1425616 -2.3858274 -0.91195532 -12.129902 -235.26339 0 1705600 -235.26346 -235.26346 5.9348448 3.3664552 2.0418357 12.396244 -235.26346 0 1705700 -235.26352 -235.26352 -9.0941254 -10.768781 -11.907842 -4.6057532 -235.26352 0 1705800 -235.26356 -235.26356 -3.8687484 -1.7870563 -0.67295805 -9.1462309 -235.26356 0 1705900 -235.2636 -235.2636 4.5793252 2.5643891 1.5181853 9.6554011 -235.2636 0 1706000 -235.26364 -235.26364 -8.0286934 -9.9947653 -11.277867 -2.8134483 -235.26364 0 1706100 -235.26367 -235.26367 -3.1406917 -1.4458927 -0.53753379 -7.4386485 -235.26367 0 1706200 -235.2637 -235.2637 3.9070635 2.3024689 1.4713431 7.9473786 -235.2637 0 1706300 -235.26372 -235.26372 -6.0280757 -7.104332 -7.8407171 -3.1391781 -235.26372 0 1706400 -235.26394 -235.26394 -28.018122 -40.212709 -47.731659 3.890003 -235.26394 0 1706500 -235.26413 -235.26413 0.52702241 0.69137474 0.83238203 0.057310467 -235.26413 0 1706600 -235.26413 -235.26413 -0.26054861 -0.43275751 -0.09793542 -0.2509529 -235.26413 0 1706700 -235.26413 -235.26413 0.16195047 0.2827302 0.080374145 0.12274707 -235.26413 0 1706800 -235.26413 -235.26413 0.043542603 0.040880401 0.050602835 0.039144572 -235.26413 0 1706900 -235.26413 -235.26413 0.058255007 0.013217621 0.081902329 0.079645071 -235.26413 0 1707000 -235.26413 -235.26413 0.01158309 0.009625037 0.011747918 0.013376315 -235.26413 0 1707100 -235.26413 -235.26413 0.084453566 -0.049899951 0.079125248 0.2241354 -235.26413 0 1707200 -235.26413 -235.26413 0.043364711 0.10651143 -0.036838652 0.060421348 -235.26413 0 1707300 -235.26413 -235.26413 0.0033675823 -0.0020026535 0.0035978963 0.0085075041 -235.26413 0 1707400 -235.26413 -235.26413 0.10045919 0.1344967 0.13081794 0.036062938 -235.26413 0 1707472 -235.26413 -235.26413 0.0018508491 0.001722662 0.0022946428 0.0015352426 -235.26413 0 Loop time of 1.38452 on 1 procs for 2185 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.253798715 -235.264134802 -235.264134802 Force two-norm initial, final = 1.21892 7.39492e-06 Force max component initial, final = 1.08926 4.92072e-06 Final line search alpha, max atom move = 1 4.92072e-06 Iterations, force evaluations = 2185 4369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64443 | 0.64443 | 0.64443 | 0.0 | 46.55 Neigh | 0.48173 | 0.48173 | 0.48173 | 0.0 | 34.79 Comm | 0.099574 | 0.099574 | 0.099574 | 0.0 | 7.19 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.03 Modify | 0.0019228 | 0.0019228 | 0.0019228 | 0.0 | 0.14 Other | | 0.1565 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1876 Dangerous builds = 1672 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707472 -235.31474 -235.31474 -205.90349 -73.744505 -138.1451 -405.82086 -235.31474 0 1707500 -235.31683 -235.31683 52.400416 33.784347 21.158665 102.25824 -235.31683 0 1707600 -235.31879 -235.31879 -39.835102 -46.245253 -53.021657 -20.238396 -235.31879 0 1707700 -235.31934 -235.31934 -10.695491 -5.6376365 -1.3640769 -25.084758 -235.31934 0 1707800 -235.31956 -235.31956 9.653383 5.9922063 2.9723253 19.995617 -235.31956 0 1707900 -235.31968 -235.31968 -12.276088 -14.230694 -16.397433 -6.2001385 -235.31968 0 1708000 -235.31975 -235.31975 -4.5200176 -2.3617831 -0.45943795 -10.738832 -235.31975 0 1708100 -235.3198 -235.3198 5.2249719 3.1759458 1.4378778 11.061092 -235.3198 0 1708200 -235.31988 -235.31988 -32.823083 -42.856104 -53.068111 -2.5450336 -235.31988 0 1708300 -235.32016 -235.32016 0.080010225 0.36307081 0.6486223 -0.77166243 -235.32016 0 1708400 -235.32019 -235.32019 -3.0257781 -2.8989247 -1.4456385 -4.7327712 -235.32019 0 1708500 -235.3202 -235.3202 -0.42856723 -0.6780652 -0.19934583 -0.40829067 -235.3202 0 1708600 -235.3202 -235.3202 -0.12959008 -0.25307092 0.070279298 -0.20597861 -235.3202 0 1708700 -235.3202 -235.3202 0.028418928 0.018503235 0.048707868 0.01804568 -235.3202 0 1708800 -235.3202 -235.3202 0.024786959 -0.024145191 0.054450217 0.04405585 -235.3202 0 1708900 -235.3202 -235.3202 0.010973866 0.012468765 0.0067726507 0.013680181 -235.3202 0 1709000 -235.3202 -235.3202 2.5692665e-07 2.0748323e-06 1.025774e-07 -1.4066298e-06 -235.3202 0 1709100 -235.3202 -235.3202 4.0509116e-08 9.8666296e-08 4.271728e-08 -1.9856228e-08 -235.3202 0 1709151 -235.3202 -235.3202 5.4098797e-09 5.8961888e-09 7.8922839e-09 2.4411663e-09 -235.3202 0 Loop time of 0.955381 on 1 procs for 1679 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.314740105 -235.320197915 -235.320197915 Force two-norm initial, final = 0.945275 2.6298e-11 Force max component initial, final = 0.870166 1.6918e-11 Final line search alpha, max atom move = 1 1.6918e-11 Iterations, force evaluations = 1679 3358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41458 | 0.41458 | 0.41458 | 0.0 | 43.39 Neigh | 0.36004 | 0.36004 | 0.36004 | 0.0 | 37.69 Comm | 0.051855 | 0.051855 | 0.051855 | 0.0 | 5.43 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.03 Modify | 0.0014813 | 0.0014813 | 0.0014813 | 0.0 | 0.16 Other | | 0.1271 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1417 Dangerous builds = 1254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709151 -235.36859 -235.36859 -147.98669 -52.565863 -83.415868 -307.97834 -235.36859 0 1709200 -235.37005 -235.37005 21.173306 28.656374 37.290803 -2.4272606 -235.37005 0 1709300 -235.37089 -235.37089 -23.504079 -21.526456 -20.174024 -28.811759 -235.37089 0 1709400 -235.37113 -235.37113 -7.1992938 -11.639262 -17.053154 7.0945339 -235.37113 0 1709500 -235.37123 -235.37123 4.7289606 6.22239 8.2113412 -0.24684936 -235.37123 0 1709600 -235.3713 -235.3713 -8.0388938 -7.3991192 -6.9246924 -9.7928698 -235.3713 0 1709700 -235.37134 -235.37134 -3.5819357 -5.7140214 -8.3786682 3.3468825 -235.37134 0 1709800 -235.37136 -235.37136 2.7601956 3.6051262 4.741249 -0.065788409 -235.37136 0 1709900 -235.37149 -235.37149 -2.7744945 -2.3308004 -1.9099281 -4.0827548 -235.37149 0 1710000 -235.37157 -235.37157 3.5232324 5.3306134 1.5360363 3.7030474 -235.37157 0 1710100 -235.37159 -235.37159 -0.58725229 -0.006414103 -1.2248161 -0.53052664 -235.37159 0 1710200 -235.37159 -235.37159 -0.097690575 -0.057244127 -0.13213522 -0.10369238 -235.37159 0 1710300 -235.37159 -235.37159 0.0013615008 0.00516364 -0.005150449 0.0040713113 -235.37159 0 1710400 -235.37159 -235.37159 0.0054994967 0.0083803081 0.012104645 -0.0039864635 -235.37159 0 1710500 -235.37159 -235.37159 0.00048858755 7.7987739e-05 0.00014869073 0.0012390842 -235.37159 0 1710600 -235.37159 -235.37159 -0.00041628378 -0.0033539225 -0.0010277088 0.00313278 -235.37159 0 1710700 -235.37159 -235.37159 6.7310572e-05 4.4819882e-05 -3.8447895e-05 0.00019555973 -235.37159 0 1710800 -235.37159 -235.37159 0.00023075193 0.00021509244 0.0002550329 0.00022213044 -235.37159 0 1710900 -235.37159 -235.37159 1.2518186e-06 1.8174597e-06 2.5758652e-06 -6.3786907e-07 -235.37159 0 1710972 -235.37159 -235.37159 2.5610079e-09 2.1817974e-08 -5.2707761e-08 3.8572811e-08 -235.37159 0 Loop time of 1.15736 on 1 procs for 1821 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.368588514 -235.371585534 -235.371585534 Force two-norm initial, final = 0.702751 1.82317e-10 Force max component initial, final = 0.660114 1.1294e-10 Final line search alpha, max atom move = 1 1.1294e-10 Iterations, force evaluations = 1821 3641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64703 | 0.64703 | 0.64703 | 0.0 | 55.91 Neigh | 0.34502 | 0.34502 | 0.34502 | 0.0 | 29.81 Comm | 0.052643 | 0.052643 | 0.052643 | 0.0 | 4.55 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.03 Modify | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 0.14 Other | | 0.1108 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1338 Dangerous builds = 1182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710972 -235.41006 -235.41006 -133.64549 -93.595821 -45.474777 -261.86587 -235.41006 0 1711000 -235.41101 -235.41101 35.720217 23.394389 14.011204 69.755057 -235.41101 0 1711100 -235.4119 -235.4119 -26.927642 -31.202252 -35.787871 -13.792802 -235.4119 0 1711200 -235.41215 -235.41215 -7.1683539 -3.9289367 -1.0433806 -16.532745 -235.41215 0 1711300 -235.41225 -235.41225 6.4273617 4.0233914 1.8881382 13.370556 -235.41225 0 1711400 -235.4123 -235.4123 -8.3063394 -9.6036054 -11.071587 -4.2438258 -235.4123 0 1711500 -235.41233 -235.41233 -3.0433339 -1.6590781 -0.37036994 -7.1005536 -235.41233 0 1711600 -235.41236 -235.41236 3.7332425 2.5177732 1.4251438 7.2568106 -235.41236 0 1711700 -235.41247 -235.41247 -0.36055912 -2.4455058 -4.4644649 5.8282933 -235.41247 0 1711800 -235.41252 -235.41252 -1.2715008 -2.1236879 -2.9467636 1.255949 -235.41252 0 1711900 -235.41254 -235.41254 -0.083487533 0.37324634 -0.54381239 -0.07989655 -235.41254 0 1712000 -235.41254 -235.41254 0.18935006 0.30229752 0.10505027 0.1607024 -235.41254 0 1712100 -235.41254 -235.41254 0.057944709 0.024767856 0.082518577 0.066547694 -235.41254 0 1712200 -235.41254 -235.41254 -0.0058707164 -0.010696343 0.0075761889 -0.014491995 -235.41254 0 1712300 -235.41254 -235.41254 0.0046744685 0.021262589 -0.0044346486 -0.0028045348 -235.41254 0 1712400 -235.41254 -235.41254 0.0027587944 0.012522735 0.0074710078 -0.011717359 -235.41254 0 1712500 -235.41254 -235.41254 -0.00012729886 -0.00095346086 0.00018926339 0.00038230091 -235.41254 0 1712600 -235.41254 -235.41254 -0.00020965799 -0.0019198001 -0.0021261586 0.0034169847 -235.41254 0 1712700 -235.41254 -235.41254 -0.0022648841 -0.0019488719 -0.0020636995 -0.0027820809 -235.41254 0 1712732 -235.41254 -235.41254 3.4212753e-05 -4.5603474e-05 9.5425328e-05 5.2816405e-05 -235.41254 0 Loop time of 1.17189 on 1 procs for 1760 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.410058451 -235.412535853 -235.412535853 Force two-norm initial, final = 0.612662 5.3701e-07 Force max component initial, final = 0.561129 2.04371e-07 Final line search alpha, max atom move = 0.5 1.02185e-07 Iterations, force evaluations = 1760 3520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54638 | 0.54638 | 0.54638 | 0.0 | 46.62 Neigh | 0.4087 | 0.4087 | 0.4087 | 0.0 | 34.87 Comm | 0.057619 | 0.057619 | 0.057619 | 0.0 | 4.92 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.03 Modify | 0.0017514 | 0.0017514 | 0.0017514 | 0.0 | 0.15 Other | | 0.1571 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1324 Dangerous builds = 1174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712732 -235.44072 -235.44072 -88.027353 -67.555987 2.1080064 -198.63408 -235.44072 0 1712800 -235.44191 -235.44191 -37.483923 -44.174481 -48.900534 -19.376754 -235.44191 0 1712900 -235.44239 -235.44239 -10.302451 -5.3663765 -2.2263909 -23.314586 -235.44239 0 1713000 -235.44255 -235.44255 8.0090428 5.1411584 3.2276271 15.658343 -235.44255 0 1713100 -235.44262 -235.44262 -8.6240881 -10.176772 -11.408493 -4.286999 -235.44262 0 1713200 -235.44265 -235.44265 -3.2335001 -1.6813058 -0.59983314 -7.4193614 -235.44265 0 1713300 -235.44267 -235.44267 3.6608057 2.5816375 1.8389184 6.5618613 -235.44267 0 1713400 -235.44269 -235.44269 -4.4645487 -5.1744458 -5.7538913 -2.4653091 -235.44269 0 1713500 -235.44279 -235.44279 -3.1076729e-06 1.8444715 3.2790598 -5.1235406 -235.44279 0 1713600 -235.44281 -235.44281 -0.11847895 1.0405471 0.38914164 -1.7851256 -235.44281 0 1713700 -235.44281 -235.44281 0.068332048 0.48339443 -0.24415148 -0.034246799 -235.44281 0 1713800 -235.44281 -235.44281 0.017175823 0.0061236562 0.027693385 0.017710428 -235.44281 0 1713900 -235.44281 -235.44281 3.9389047e-06 0.0068145636 0.014049853 -0.0208526 -235.44281 0 1714000 -235.44281 -235.44281 -0.0019395194 0.0032001015 -0.030717262 0.021698602 -235.44281 0 1714100 -235.44281 -235.44281 -0.023741327 -0.011890355 0.00069490142 -0.060028528 -235.44281 0 1714182 -235.44281 -235.44281 -0.012894015 -0.003622369 -0.017711376 -0.017348301 -235.44281 0 Loop time of 1.14001 on 1 procs for 1450 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.440721605 -235.44280769 -235.44280769 Force two-norm initial, final = 0.458732 5.45e-05 Force max component initial, final = 0.425532 3.79219e-05 Final line search alpha, max atom move = 1 3.79219e-05 Iterations, force evaluations = 1450 2899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4304 | 0.4304 | 0.4304 | 0.0 | 37.75 Neigh | 0.46142 | 0.46142 | 0.46142 | 0.0 | 40.47 Comm | 0.062858 | 0.062858 | 0.062858 | 0.0 | 5.51 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.12 Other | | 0.1838 | | | 16.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1288 Dangerous builds = 1145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714182 -235.46136 -235.46136 -56.833306 -46.322053 25.415681 -149.59355 -235.46136 0 1714200 -235.46237 -235.46237 -14.66607 -15.763023 -16.284828 -11.950359 -235.46237 0 1714300 -235.4628 -235.4628 -6.6046649 -12.924332 -15.708422 8.8187586 -235.4628 0 1714400 -235.46294 -235.46294 4.053212 6.5694519 7.6906159 -2.1004319 -235.46294 0 1714500 -235.46299 -235.46299 -7.2933165 -6.595024 -6.3190545 -8.9658709 -235.46299 0 1714600 -235.4631 -235.4631 0.25342712 -0.38981925 -0.71219339 1.862294 -235.4631 0 1714700 -235.46315 -235.46315 1.1413633 0.93092027 0.62474794 1.8684218 -235.46315 0 1714800 -235.46315 -235.46315 0.0050518239 0.2019018 -0.02098154 -0.16576478 -235.46315 0 1714900 -235.46315 -235.46315 -0.0041151137 -0.014863318 -0.053216254 0.05573423 -235.46315 0 1715000 -235.46315 -235.46315 -0.019939546 -0.0086854612 -0.027144519 -0.023988657 -235.46315 0 1715100 -235.46315 -235.46315 -0.015870746 -0.034742095 0.0030827394 -0.015952882 -235.46315 0 1715200 -235.46315 -235.46315 -0.0085046459 -0.00079099423 -0.015401521 -0.0093214221 -235.46315 0 1715300 -235.46315 -235.46315 -4.5805577e-05 0.00018021903 -0.00033925979 2.1624032e-05 -235.46315 0 1715400 -235.46315 -235.46315 -4.0115369e-05 -4.6111406e-05 -3.4912158e-05 -3.9322542e-05 -235.46315 0 1715414 -235.46315 -235.46315 2.5775058e-06 -2.2375679e-06 7.3937148e-06 2.5763705e-06 -235.46315 0 Loop time of 0.646542 on 1 procs for 1232 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.461355991 -235.46314985 -235.46314985 Force two-norm initial, final = 0.348973 2.95762e-08 Force max component initial, final = 0.320423 1.58285e-08 Final line search alpha, max atom move = 0.5 7.91426e-09 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33739 | 0.33739 | 0.33739 | 0.0 | 52.18 Neigh | 0.15323 | 0.15323 | 0.15323 | 0.0 | 23.70 Comm | 0.064117 | 0.064117 | 0.064117 | 0.0 | 9.92 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.16 Other | | 0.09059 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 758 Dangerous builds = 670 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715414 -235.47288 -235.47288 -25.432977 -29.321354 36.56417 -83.541747 -235.47288 0 1715500 -235.47338 -235.47338 5.2708694 10.786536 11.641602 -6.6155296 -235.47338 0 1715600 -235.47354 -235.47354 -8.7179534 -7.8062909 -7.6670485 -10.680521 -235.47354 0 1715700 -235.47359 -235.47359 -1.7888439 -4.5005303 -5.0006387 4.1346373 -235.47359 0 1715800 -235.47365 -235.47365 -2.1474988 -0.64964229 -0.39445381 -5.3984003 -235.47365 0 1715900 -235.47367 -235.47367 -9.0864504 -8.4445769 -6.9344432 -11.880331 -235.47367 0 1716000 -235.47368 -235.47368 0.053062915 0.19879364 -0.21711268 0.17750778 -235.47368 0 1716100 -235.47368 -235.47368 0.0023410183 0.00081556365 -0.00085093927 0.0070584306 -235.47368 0 1716200 -235.47368 -235.47368 -0.0019655449 -0.0016668997 -0.0020393216 -0.0021904136 -235.47368 0 1716259 -235.47368 -235.47368 0.0012306176 0.0006705283 0.0015392619 0.0014820626 -235.47368 0 Loop time of 0.836647 on 1 procs for 845 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.472876496 -235.47367565 -235.47367565 Force two-norm initial, final = 0.211341 4.85477e-06 Force max component initial, final = 0.178922 3.29517e-06 Final line search alpha, max atom move = 1 3.29517e-06 Iterations, force evaluations = 845 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34032 | 0.34032 | 0.34032 | 0.0 | 40.68 Neigh | 0.35622 | 0.35622 | 0.35622 | 0.0 | 42.58 Comm | 0.087914 | 0.087914 | 0.087914 | 0.0 | 10.51 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.10 Other | | 0.05123 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 790 Dangerous builds = 759 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716259 -235.47441 -235.47441 14.6214 -12.068601 41.597391 14.335411 -235.47441 0 1716300 -235.47443 -235.47443 0.32998537 0.20898138 0.53102278 0.24995194 -235.47443 0 1716400 -235.47443 -235.47443 0.0709446 0.099892664 0.21859566 -0.10565452 -235.47443 0 1716500 -235.47443 -235.47443 0.042811995 0.10613949 0.025985637 -0.003689139 -235.47443 0 1716566 -235.47443 -235.47443 0.0041071994 0.0060654299 -0.0002194874 0.0064756558 -235.47443 0 Loop time of 0.098948 on 1 procs for 307 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.474413089 -235.474431074 -235.474431074 Force two-norm initial, final = 0.0977389 3.5593e-05 Force max component initial, final = 0.0890835 1.38685e-05 Final line search alpha, max atom move = 1 1.38685e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076313 | 0.076313 | 0.076313 | 0.0 | 77.12 Neigh | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.88 Comm | 0.0047281 | 0.0047281 | 0.0047281 | 0.0 | 4.78 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.07 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.29 Other | | 0.01668 | | | 16.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 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 : 1716566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716566 -235.4693 -235.4693 39.834228 0.63491421 33.839792 85.027977 -235.4693 0 1716600 -235.46976 -235.46976 3.3327343 6.4739152 6.2167454 -2.6924577 -235.46976 0 1716700 -235.46982 -235.46982 -7.4313349 -6.6453988 -6.7845902 -8.8640157 -235.46982 0 1716800 -235.46985 -235.46985 -2.0205882 -4.541116 -4.1300725 2.6094239 -235.46985 0 1716900 -235.46986 -235.46986 2.1434659 3.4091908 3.1964649 -0.17525811 -235.46986 0 1717000 -235.46993 -235.46993 1.3566813 1.1302959 1.1705933 1.7691547 -235.46993 0 1717100 -235.46993 -235.46993 0.1618384 0.067209763 0.25833928 0.15996615 -235.46993 0 1717200 -235.46993 -235.46993 -0.031126118 -0.033784509 -0.047248019 -0.012345826 -235.46993 0 1717300 -235.46993 -235.46993 0.029786115 0.035688089 0.026429752 0.027240504 -235.46993 0 1717400 -235.46993 -235.46993 0.0047242571 0.0068852207 0.012065737 -0.0047781863 -235.46993 0 1717500 -235.46993 -235.46993 0.00039103972 -0.0010948527 0.0028181162 -0.00055014434 -235.46993 0 1717600 -235.46993 -235.46993 0.0014565092 0.0011167488 0.0014523674 0.0018004113 -235.46993 0 1717700 -235.46993 -235.46993 -1.42969e-05 -1.1561945e-05 -1.5949738e-05 -1.5379018e-05 -235.46993 0 1717759 -235.46993 -235.46993 -1.5435817e-08 -7.4791822e-09 -2.0866751e-08 -1.7961517e-08 -235.46993 0 Loop time of 0.684372 on 1 procs for 1193 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.469295686 -235.469931501 -235.469931501 Force two-norm initial, final = 0.200815 2.45434e-10 Force max component initial, final = 0.1821 7.08964e-11 Final line search alpha, max atom move = 1 7.08964e-11 Iterations, force evaluations = 1193 2385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37456 | 0.37456 | 0.37456 | 0.0 | 54.73 Neigh | 0.18761 | 0.18761 | 0.18761 | 0.0 | 27.41 Comm | 0.049473 | 0.049473 | 0.049473 | 0.0 | 7.23 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.17 Other | | 0.07133 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5815 ave 5815 max 5815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5815 Ave neighs/atom = 50.1293 Neighbor list builds = 676 Dangerous builds = 600 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717759 -235.46187 -235.46187 7.9313413 -34.922776 9.7734262 48.943373 -235.46187 0 1717800 -235.46217 -235.46217 -2.0518973 -4.7280133 3.4971803 -4.924859 -235.46217 0 1717900 -235.46217 -235.46217 1.3671624 2.5962372 -1.1364815 2.6417314 -235.46217 0 1718000 -235.46217 -235.46217 -0.15613987 -0.16347547 -0.11474036 -0.19020379 -235.46217 0 1718100 -235.46217 -235.46217 -0.0014708437 -0.0031763871 -0.001971519 0.00073537502 -235.46217 0 1718128 -235.46217 -235.46217 0.00015532936 0.00013760723 0.0001839927 0.00014438815 -235.46217 0 Loop time of 0.138428 on 1 procs for 369 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.461873055 -235.46217446 -235.46217446 Force two-norm initial, final = 0.134852 1.3148e-06 Force max component initial, final = 0.104831 3.94075e-07 Final line search alpha, max atom move = 0.5 1.97038e-07 Iterations, force evaluations = 369 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093909 | 0.093909 | 0.093909 | 0.0 | 67.84 Neigh | 0.015316 | 0.015316 | 0.015316 | 0.0 | 11.06 Comm | 0.0073154 | 0.0073154 | 0.0073154 | 0.0 | 5.28 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.04 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.26 Other | | 0.02147 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5815 ave 5815 max 5815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5815 Ave neighs/atom = 50.1293 Neighbor list builds = 62 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718128 -235.44826 -235.44826 -40.678764 -92.568769 -12.034853 -17.432672 -235.44826 0 1718200 -235.44833 -235.44833 -0.28218489 0.1250123 -0.72594273 -0.24562424 -235.44833 0 1718300 -235.44833 -235.44833 -0.048181447 -0.081519852 -0.04450862 -0.01851587 -235.44833 0 1718400 -235.44833 -235.44833 0.014783116 0.0010327708 0.0055495481 0.037767028 -235.44833 0 1718500 -235.44833 -235.44833 -0.0021633283 -0.014493767 0.011188524 -0.0031847416 -235.44833 0 1718600 -235.44833 -235.44833 -0.00039804065 1.1436178e-06 -0.00071525993 -0.00048000564 -235.44833 0 1718700 -235.44833 -235.44833 -0.00012974808 -7.5096248e-05 -0.00023205045 -8.2097541e-05 -235.44833 0 1718800 -235.44833 -235.44833 -3.1990827e-05 7.8818433e-05 -0.00015071945 -2.4071466e-05 -235.44833 0 1718900 -235.44833 -235.44833 4.701562e-05 3.2229812e-05 6.6548169e-05 4.226888e-05 -235.44833 0 1718923 -235.44833 -235.44833 -5.9014265e-09 -7.8922736e-10 -3.2553867e-08 1.5638815e-08 -235.44833 0 Loop time of 0.380458 on 1 procs for 795 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.448263421 -235.448326608 -235.448326608 Force two-norm initial, final = 0.20368 7.52318e-10 Force max component initial, final = 0.198274 1.70417e-10 Final line search alpha, max atom move = 0.5 8.52084e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31389 | 0.31389 | 0.31389 | 0.0 | 82.50 Neigh | 0.0086963 | 0.0086963 | 0.0086963 | 0.0 | 2.29 Comm | 0.013008 | 0.013008 | 0.013008 | 0.0 | 3.42 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.04 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.19 Other | | 0.04396 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718923 -235.42598 -235.42598 -73.707939 -136.63067 -29.124544 -55.368606 -235.42598 0 1719000 -235.4261 -235.4261 -2.3205261 -3.0243413 -1.6593929 -2.277844 -235.4261 0 1719100 -235.4261 -235.4261 -0.21504303 -0.21633407 -0.21612861 -0.21266641 -235.4261 0 1719200 -235.4261 -235.4261 -0.078310307 0.029518307 0.050228437 -0.31467766 -235.4261 0 1719300 -235.4261 -235.4261 0.087061979 0.13346872 0.023845704 0.10387152 -235.4261 0 1719400 -235.4261 -235.4261 0.0037061295 0.0050368062 -0.00034765687 0.0064292391 -235.4261 0 1719500 -235.4261 -235.4261 0.0039841072 0.0058096378 0.0036586524 0.0024840314 -235.4261 0 1719600 -235.4261 -235.4261 0.0010000034 -1.0162635e-05 0.00065709685 0.0023530759 -235.4261 0 1719630 -235.4261 -235.4261 1.4596061e-05 2.0943418e-05 -1.6691301e-05 3.9536067e-05 -235.4261 0 Loop time of 0.220392 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 = -235.425979507 -235.426097995 -235.426097995 Force two-norm initial, final = 0.321975 1.62769e-06 Force max component initial, final = 0.292624 5.21338e-07 Final line search alpha, max atom move = 0.5 2.60669e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16265 | 0.16265 | 0.16265 | 0.0 | 73.80 Neigh | 0.0094442 | 0.0094442 | 0.0094442 | 0.0 | 4.29 Comm | 0.011232 | 0.011232 | 0.011232 | 0.0 | 5.10 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.06 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.27 Other | | 0.03636 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719630 -235.39568 -235.39568 -76.021479 -142.25509 -38.364639 -47.444712 -235.39568 0 1719700 -235.3958 -235.3958 -1.4579017 -1.3808735 -1.3264529 -1.6663787 -235.3958 0 1719800 -235.39581 -235.39581 0.052904503 -0.032462989 0.20103216 -0.009855662 -235.39581 0 1719900 -235.39581 -235.39581 0.051016921 0.11262647 -0.027281217 0.067705511 -235.39581 0 1720000 -235.39581 -235.39581 -0.021078054 -0.1004519 0.027606774 0.0096109653 -235.39581 0 1720100 -235.39581 -235.39581 -0.0025491165 0.00022876571 0.00091992734 -0.0087960424 -235.39581 0 1720200 -235.39581 -235.39581 -0.00018356709 -0.00011999951 -0.00020959195 -0.00022110979 -235.39581 0 1720300 -235.39581 -235.39581 -4.9010427e-05 9.8381204e-05 -1.3065788e-05 -0.0002323467 -235.39581 0 1720400 -235.39581 -235.39581 -3.1672192e-05 -3.0386269e-05 -3.3685185e-05 -3.0945123e-05 -235.39581 0 1720500 -235.39581 -235.39581 -4.4933747e-07 -4.7080008e-07 -4.275417e-07 -4.4967061e-07 -235.39581 0 1720541 -235.39581 -235.39581 1.4718975e-08 -1.4430351e-09 1.6240746e-08 2.9359214e-08 -235.39581 0 Loop time of 0.366813 on 1 procs for 911 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.395684894 -235.395807654 -235.395807654 Force two-norm initial, final = 0.331687 1.19403e-10 Force max component initial, final = 0.304622 6.28504e-11 Final line search alpha, max atom move = 1 6.28504e-11 Iterations, force evaluations = 911 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26904 | 0.26904 | 0.26904 | 0.0 | 73.34 Neigh | 0.0094008 | 0.0094008 | 0.0094008 | 0.0 | 2.56 Comm | 0.01614 | 0.01614 | 0.01614 | 0.0 | 4.40 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.05 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.24 Other | | 0.07116 | | | 19.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720541 -235.36161 -235.36161 -43.704296 -94.809652 -41.932615 5.6293796 -235.36161 0 1720600 -235.36179 -235.36179 -14.438014 -19.480729 -16.182506 -7.6508069 -235.36179 0 1720700 -235.36185 -235.36185 -2.6163799 0.24601784 -1.5760309 -6.5191267 -235.36185 0 1720800 -235.36187 -235.36187 2.5276356 1.2506037 2.024787 4.3075161 -235.36187 0 1720900 -235.36187 -235.36187 -0.021381635 0.011323743 0.016896213 -0.092364862 -235.36187 0 1721000 -235.36187 -235.36187 -0.0044981283 0.0009184626 -0.014461786 4.8938036e-05 -235.36187 0 1721100 -235.36187 -235.36187 0.0075034288 0.010401547 -0.0015747776 0.013683518 -235.36187 0 1721172 -235.36187 -235.36187 0.0041397952 0.0020047175 0.0040205254 0.0063941428 -235.36187 0 Loop time of 0.329446 on 1 procs for 631 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.361610951 -235.36187381 -235.36187381 Force two-norm initial, final = 0.225175 1.67875e-05 Force max component initial, final = 0.20299 1.36858e-05 Final line search alpha, max atom move = 1 1.36858e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15869 | 0.15869 | 0.15869 | 0.0 | 48.17 Neigh | 0.11335 | 0.11335 | 0.11335 | 0.0 | 34.41 Comm | 0.020641 | 0.020641 | 0.020641 | 0.0 | 6.27 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.18 Other | | 0.03607 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 512 Dangerous builds = 456 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721172 -235.33347 -235.33347 32.812406 21.819896 -25.454197 102.07152 -235.33347 0 1721200 -235.33437 -235.33437 7.3821961 24.341268 13.683437 -15.878116 -235.33437 0 1721300 -235.33467 -235.33467 -15.176838 -12.94654 -14.358209 -18.225765 -235.33467 0 1721400 -235.33478 -235.33478 -5.7634436 -12.867037 -8.6357388 4.2124453 -235.33478 0 1721500 -235.33483 -235.33483 3.6238858 5.9508333 4.5194473 0.40137663 -235.33483 0 1721600 -235.33496 -235.33496 4.8109277 15.385489 -3.4329423 2.4802361 -235.33496 0 1721700 -235.33498 -235.33498 -2.6674803 -2.9257866 -2.1163842 -2.9602702 -235.33498 0 1721800 -235.33499 -235.33499 0.57414916 0.6073253 0.9934899 0.12163229 -235.33499 0 1721900 -235.33499 -235.33499 -0.03200121 -0.017037905 -0.014879211 -0.064086513 -235.33499 0 1722000 -235.33499 -235.33499 -0.018714665 -0.034862938 -0.043289002 0.022007944 -235.33499 0 1722100 -235.33499 -235.33499 -0.0047296247 -0.0045965587 -0.00082484013 -0.0087674753 -235.33499 0 1722151 -235.33499 -235.33499 0.0012376399 0.0024311427 0.0013270877 -4.5310616e-05 -235.33499 0 Loop time of 0.646031 on 1 procs for 979 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.333473439 -235.334988737 -235.334988737 Force two-norm initial, final = 0.241734 5.96695e-06 Force max component initial, final = 0.218521 5.20353e-06 Final line search alpha, max atom move = 1 5.20353e-06 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33538 | 0.33538 | 0.33538 | 0.0 | 51.91 Neigh | 0.16398 | 0.16398 | 0.16398 | 0.0 | 25.38 Comm | 0.047791 | 0.047791 | 0.047791 | 0.0 | 7.40 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.03 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.15 Other | | 0.09773 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 748 Dangerous builds = 644 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722151 -235.32425 -235.32425 87.891512 119.35742 -5.0763274 149.39344 -235.32425 0 1722200 -235.32625 -235.32625 -4.3960619 -0.73010563 -2.1562307 -10.301849 -235.32625 0 1722300 -235.3263 -235.3263 4.5663625 0.94241455 2.3155017 10.441171 -235.3263 0 1722400 -235.32634 -235.32634 -7.5558228 -9.7954323 -8.9633932 -3.9086428 -235.32634 0 1722500 -235.32637 -235.32637 -2.883346 -0.46425456 -1.3769478 -6.8088358 -235.32637 0 1722600 -235.32654 -235.32654 2.4946303 3.5654778 3.2052133 0.71319969 -235.32654 0 1722700 -235.32657 -235.32657 -1.525858 -0.93786792 -1.1557814 -2.4839247 -235.32657 0 1722800 -235.32658 -235.32658 0.54315223 0.28554943 0.35171402 0.99219323 -235.32658 0 1722900 -235.32658 -235.32658 -0.15233507 -0.42321025 -0.14062192 0.10682695 -235.32658 0 1723000 -235.32658 -235.32658 0.21886592 0.5249965 0.30543073 -0.17382947 -235.32658 0 1723097 -235.32658 -235.32658 -4.6668503e-07 -7.6104224e-07 -1.2322633e-06 5.9325045e-07 -235.32658 0 Loop time of 0.680312 on 1 procs for 946 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.324246689 -235.326579713 -235.326579713 Force two-norm initial, final = 0.417894 3.01439e-07 Force max component initial, final = 0.319884 7.17315e-08 Final line search alpha, max atom move = 0.5 3.58658e-08 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.359 | 0.359 | 0.359 | 0.0 | 52.77 Neigh | 0.21498 | 0.21498 | 0.21498 | 0.0 | 31.60 Comm | 0.034493 | 0.034493 | 0.034493 | 0.0 | 5.07 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.14 Other | | 0.07072 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 864 Dangerous builds = 749 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723097 -235.32859 -235.32859 -32.83019 -47.345241 5.0019638 -56.147292 -235.32859 0 1723100 -235.32861 -235.32861 -14.570737 -12.856337 -28.399525 -2.4563485 -235.32861 0 1723200 -235.32899 -235.32899 0.30977612 0.07357139 0.17245676 0.68330021 -235.32899 0 1723300 -235.329 -235.329 -0.28428189 -0.49964231 -0.19964669 -0.15355666 -235.329 0 1723400 -235.329 -235.329 0.030063068 0.08267501 -0.0099814369 0.017495632 -235.329 0 1723500 -235.329 -235.329 0.026566571 0.045324238 -0.010340119 0.044715593 -235.329 0 1723600 -235.329 -235.329 0.0188934 0.02684104 0.0001091613 0.029729999 -235.329 0 1723700 -235.329 -235.329 0.018911165 0.0023192851 0.051533438 0.0028807707 -235.329 0 1723800 -235.329 -235.329 0.00078907711 0.0054613471 0.0028569608 -0.0059510765 -235.329 0 1723900 -235.329 -235.329 2.1491603e-05 5.9786931e-05 -2.141748e-05 2.6105359e-05 -235.329 0 1723980 -235.329 -235.329 2.0441202e-06 5.317737e-05 -2.0211996e-05 -2.6833014e-05 -235.329 0 Loop time of 0.30525 on 1 procs for 883 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328587446 -235.328997207 -235.328997207 Force two-norm initial, final = 0.160702 1.39545e-07 Force max component initial, final = 0.120262 1.13922e-07 Final line search alpha, max atom move = 1 1.13922e-07 Iterations, force evaluations = 883 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22151 | 0.22151 | 0.22151 | 0.0 | 72.57 Neigh | 0.02031 | 0.02031 | 0.02031 | 0.0 | 6.65 Comm | 0.015384 | 0.015384 | 0.015384 | 0.0 | 5.04 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.06 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.25 Other | | 0.0471 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723980 -235.34542 -235.34542 -79.40298 -98.901752 13.314861 -152.62205 -235.34542 0 1724000 -235.34599 -235.34599 -54.595449 -70.207004 -61.460294 -32.119049 -235.34599 0 1724100 -235.34719 -235.34719 -14.349689 -0.26577552 -8.2303427 -34.552949 -235.34719 0 1724200 -235.34765 -235.34765 12.246481 1.709567 8.0266712 27.003206 -235.34765 0 1724300 -235.34785 -235.34785 -15.310507 -20.656509 -17.259552 -8.0154603 -235.34785 0 1724400 -235.34796 -235.34796 -4.4792625 0.090638257 -2.6365687 -10.891857 -235.34796 0 1724500 -235.34802 -235.34802 4.8602738 0.56146431 3.1919546 10.827403 -235.34802 0 1724600 -235.34806 -235.34806 -7.4667996 -10.097855 -8.4120664 -3.8904776 -235.34806 0 1724700 -235.34817 -235.34817 1.392458 -0.82059148 0.6078624 4.390103 -235.34817 0 1724800 -235.34827 -235.34827 -2.9894806 -2.6685951 -3.6508682 -2.6489786 -235.34827 0 1724900 -235.34829 -235.34829 -0.33333954 0.76734613 -1.5164618 -0.25090292 -235.34829 0 1725000 -235.34829 -235.34829 -0.83527598 -0.69925246 -0.91291319 -0.89366229 -235.34829 0 1725100 -235.34829 -235.34829 0.069840812 -0.032384268 0.33001334 -0.088106633 -235.34829 0 1725200 -235.34829 -235.34829 0.0014661448 -0.0022464769 0.0092197355 -0.0025748241 -235.34829 0 1725300 -235.34829 -235.34829 -0.0027825572 -0.0036637355 -0.0030822374 -0.0016016988 -235.34829 0 1725400 -235.34829 -235.34829 -2.1224195e-05 -0.00024568886 -0.00028492074 0.00046693702 -235.34829 0 1725500 -235.34829 -235.34829 -1.0865878e-07 -8.2057701e-07 4.3572876e-07 5.8871898e-08 -235.34829 0 1725558 -235.34829 -235.34829 2.7085405e-08 -5.2155176e-09 5.5807631e-08 3.0664102e-08 -235.34829 0 Loop time of 1.34616 on 1 procs for 1578 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.345421554 -235.348293689 -235.348293689 Force two-norm initial, final = 0.401044 1.75007e-10 Force max component initial, final = 0.326853 1.19375e-10 Final line search alpha, max atom move = 1 1.19375e-10 Iterations, force evaluations = 1578 3155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58691 | 0.58691 | 0.58691 | 0.0 | 43.60 Neigh | 0.51999 | 0.51999 | 0.51999 | 0.0 | 38.63 Comm | 0.10796 | 0.10796 | 0.10796 | 0.0 | 8.02 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.02 Modify | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.13 Other | | 0.1293 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1346 Dangerous builds = 1178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725558 -235.38016 -235.38016 7.785775 37.879234 38.969542 -53.49145 -235.38016 0 1725600 -235.38047 -235.38047 12.899658 21.405096 16.334607 0.95926984 -235.38047 0 1725700 -235.38072 -235.38072 -12.469976 -10.656647 -11.573778 -15.179502 -235.38072 0 1725800 -235.38077 -235.38077 -3.446567 -7.9687935 -5.1944022 2.8234948 -235.38077 0 1725900 -235.38079 -235.38079 2.2100597 3.5246695 2.7152492 0.39026034 -235.38079 0 1726000 -235.3808 -235.3808 -1.7406247 -1.0702601 -1.454687 -2.696927 -235.3808 0 1726100 -235.38081 -235.38081 -0.46095195 -1.445076 0.87511709 -0.81289689 -235.38081 0 1726200 -235.38082 -235.38082 -0.035132326 -0.0083830124 -0.017006718 -0.080007247 -235.38082 0 1726300 -235.38082 -235.38082 0.004643519 0.014377635 0.019825124 -0.020272202 -235.38082 0 1726400 -235.38082 -235.38082 0.024795345 0.027891187 -0.001791253 0.048286102 -235.38082 0 1726500 -235.38082 -235.38082 0.0013273937 -0.0017405128 -0.0013502382 0.0070729319 -235.38082 0 1726507 -235.38082 -235.38082 -0.0032121951 -0.0057136337 -0.013989951 0.010066999 -235.38082 0 Loop time of 0.694524 on 1 procs for 949 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.380160346 -235.380816563 -235.380816563 Force two-norm initial, final = 0.172816 4.2518e-05 Force max component initial, final = 0.114521 2.99437e-05 Final line search alpha, max atom move = 1 2.99437e-05 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3052 | 0.3052 | 0.3052 | 0.0 | 43.94 Neigh | 0.27915 | 0.27915 | 0.27915 | 0.0 | 40.19 Comm | 0.038449 | 0.038449 | 0.038449 | 0.0 | 5.54 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.03 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.16 Other | | 0.07035 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 786 Dangerous builds = 701 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726507 -235.41347 -235.41347 64.721338 125.78171 39.890395 28.491909 -235.41347 0 1726600 -235.41359 -235.41359 0.77659299 -0.49042324 2.2623635 0.55783873 -235.41359 0 1726700 -235.4136 -235.4136 0.03122894 0.0056287133 0.026624952 0.061433154 -235.4136 0 1726800 -235.4136 -235.4136 -0.0020883993 -0.0068562322 0.0091886591 -0.0085976248 -235.4136 0 1726900 -235.4136 -235.4136 -0.00021983425 -0.00017315533 -0.00020409968 -0.00028224773 -235.4136 0 1727000 -235.4136 -235.4136 2.1236812e-06 1.4811734e-06 1.534138e-06 3.3557321e-06 -235.4136 0 1727037 -235.4136 -235.4136 -1.1270596e-06 -1.1642966e-06 -1.040612e-06 -1.1762702e-06 -235.4136 0 Loop time of 0.201387 on 1 procs for 530 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 = -235.413465217 -235.413596058 -235.413596058 Force two-norm initial, final = 0.289714 4.40078e-09 Force max component initial, final = 0.269289 2.51908e-09 Final line search alpha, max atom move = 1 2.51908e-09 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14653 | 0.14653 | 0.14653 | 0.0 | 72.76 Neigh | 0.0099308 | 0.0099308 | 0.0099308 | 0.0 | 4.93 Comm | 0.010028 | 0.010028 | 0.010028 | 0.0 | 4.98 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.04 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.27 Other | | 0.03426 | | | 17.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727037 -235.4395 -235.4395 78.347197 144.71903 33.395352 56.927206 -235.4395 0 1727100 -235.43963 -235.43963 -0.20992538 -0.22718392 0.10821876 -0.51081098 -235.43963 0 1727200 -235.43963 -235.43963 0.0033650947 0.095994318 0.038253678 -0.12415271 -235.43963 0 1727300 -235.43963 -235.43963 -0.074669319 -0.046886427 -0.10898942 -0.068132107 -235.43963 0 1727400 -235.43963 -235.43963 -0.036049329 -0.03461563 -0.036395852 -0.037136506 -235.43963 0 1727451 -235.43963 -235.43963 0.0026127617 0.0053480954 -0.0067060041 0.0091961938 -235.43963 0 Loop time of 0.154082 on 1 procs for 414 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.439500661 -235.439630654 -235.439630654 Force two-norm initial, final = 0.340717 3.30075e-05 Force max component initial, final = 0.309875 1.96964e-05 Final line search alpha, max atom move = 1 1.96964e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10928 | 0.10928 | 0.10928 | 0.0 | 70.93 Neigh | 0.011328 | 0.011328 | 0.011328 | 0.0 | 7.35 Comm | 0.0080767 | 0.0080767 | 0.0080767 | 0.0 | 5.24 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.05 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.25 Other | | 0.02493 | | | 16.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727451 -235.45694 -235.45694 56.775247 113.79057 19.099555 37.435616 -235.45694 0 1727500 -235.45701 -235.45701 -0.35799951 -0.21792764 -0.43831425 -0.41775663 -235.45701 0 1727600 -235.45702 -235.45702 0.65745712 0.049288745 1.2105342 0.7125484 -235.45702 0 1727700 -235.45702 -235.45702 -0.091997243 -0.092292477 -0.096167058 -0.087532194 -235.45702 0 1727800 -235.45702 -235.45702 -0.0005161218 -0.0071852364 0.0022622451 0.0033746259 -235.45702 0 1727900 -235.45702 -235.45702 4.1856238e-05 2.3734671e-05 9.9007793e-05 2.8262495e-06 -235.45702 0 1727969 -235.45702 -235.45702 -2.7121206e-08 -2.0160877e-06 1.1446353e-06 7.9008881e-07 -235.45702 0 Loop time of 0.19315 on 1 procs for 518 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 = -235.45693774 -235.457016649 -235.457016649 Force two-norm initial, final = 0.259884 6.72111e-09 Force max component initial, final = 0.243691 4.31601e-09 Final line search alpha, max atom move = 1 4.31601e-09 Iterations, force evaluations = 518 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14132 | 0.14132 | 0.14132 | 0.0 | 73.16 Neigh | 0.0092204 | 0.0092204 | 0.0092204 | 0.0 | 4.77 Comm | 0.0096073 | 0.0096073 | 0.0096073 | 0.0 | 4.97 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.05 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.29 Other | | 0.03234 | | | 16.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727969 -235.46695 -235.46695 17.414227 61.758805 1.8066259 -11.32275 -235.46695 0 1728000 -235.467 -235.467 3.8120854 6.753188 6.2614744 -1.5784062 -235.467 0 1728100 -235.46704 -235.46704 -5.2198748 -4.4668062 -4.5788243 -6.6139941 -235.46704 0 1728200 -235.46705 -235.46705 -1.1402857 -2.6964092 -2.4307889 1.7063411 -235.46705 0 1728300 -235.46706 -235.46706 0.21551146 0.29677875 0.1678473 0.18190834 -235.46706 0 1728400 -235.46706 -235.46706 0.00023532245 0.0053727585 -9.0070804e-05 -0.0045767204 -235.46706 0 1728469 -235.46706 -235.46706 -0.0035161699 -0.0070045049 -0.0019639736 -0.0015800311 -235.46706 0 Loop time of 0.362965 on 1 procs for 500 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.466949647 -235.467062455 -235.467062455 Force two-norm initial, final = 0.135897 1.64031e-05 Force max component initial, final = 0.132278 1.49981e-05 Final line search alpha, max atom move = 1 1.49981e-05 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16486 | 0.16486 | 0.16486 | 0.0 | 45.42 Neigh | 0.144 | 0.144 | 0.144 | 0.0 | 39.67 Comm | 0.020209 | 0.020209 | 0.020209 | 0.0 | 5.57 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.14 Other | | 0.03331 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 490 Dangerous builds = 455 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728469 -235.47229 -235.47229 -26.856459 8.6989399 -21.551286 -67.717031 -235.47229 0 1728500 -235.47266 -235.47266 -9.447217 -11.761939 -11.47106 -5.1086525 -235.47266 0 1728600 -235.47272 -235.47272 -4.2429473 -1.6635808 -1.9457631 -9.1194978 -235.47272 0 1728700 -235.47275 -235.47275 7.8266694 9.7156714 9.4952763 4.2690605 -235.47275 0 1728800 -235.4728 -235.4728 -0.0072001883 0.39776513 -2.396002 1.9766363 -235.4728 0 1728900 -235.4728 -235.4728 -0.014975419 -0.016565861 0.013637211 -0.041997606 -235.4728 0 1729000 -235.4728 -235.4728 -0.0051523791 -0.0073961008 0.002167789 -0.010228825 -235.4728 0 1729100 -235.4728 -235.4728 -0.00033300575 -0.00042789119 -0.00040001912 -0.00017110693 -235.4728 0 1729176 -235.4728 -235.4728 6.4992855e-06 6.7858849e-06 5.4924266e-06 7.219545e-06 -235.4728 0 Loop time of 0.408297 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 = -235.472287807 -235.472800017 -235.472800017 Force two-norm initial, final = 0.157951 2.1593e-07 Force max component initial, final = 0.145045 4.42838e-08 Final line search alpha, max atom move = 0.5 2.21419e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21294 | 0.21294 | 0.21294 | 0.0 | 52.15 Neigh | 0.11931 | 0.11931 | 0.11931 | 0.0 | 29.22 Comm | 0.024853 | 0.024853 | 0.024853 | 0.0 | 6.09 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.04 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.19 Other | | 0.05025 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 499 Dangerous builds = 467 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729176 -235.47479 -235.47479 -33.857818 -2.3778622 -39.434323 -59.761268 -235.47479 0 1729200 -235.47487 -235.47487 -9.4631033 -3.8953623 -4.0134242 -20.480523 -235.47487 0 1729300 -235.47497 -235.47497 7.1758323 5.8906357 5.7983055 9.8385558 -235.47497 0 1729400 -235.47501 -235.47501 -7.2776794 -8.4845956 -8.5656831 -4.7827595 -235.47501 0 1729500 -235.47504 -235.47504 0.74308151 0.66874419 0.72924178 0.83125855 -235.47504 0 1729600 -235.47505 -235.47505 0.0059287784 -0.16590353 0.064461114 0.11922875 -235.47505 0 1729700 -235.47505 -235.47505 0.12722355 -0.084847283 0.070834202 0.39568373 -235.47505 0 1729747 -235.47505 -235.47505 0.028716046 0.034161636 0.01457593 0.037410574 -235.47505 0 Loop time of 0.351581 on 1 procs for 571 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.474793052 -235.475048663 -235.475048663 Force two-norm initial, final = 0.155716 0.000112972 Force max component initial, final = 0.127994 8.0132e-05 Final line search alpha, max atom move = 1 8.0132e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17203 | 0.17203 | 0.17203 | 0.0 | 48.93 Neigh | 0.1194 | 0.1194 | 0.1194 | 0.0 | 33.96 Comm | 0.021893 | 0.021893 | 0.021893 | 0.0 | 6.23 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.04 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.17 Other | | 0.03751 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 514 Dangerous builds = 487 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729747 -235.46871 -235.46871 13.166951 28.170794 -41.164339 52.494399 -235.46871 0 1729800 -235.46891 -235.46891 -14.074253 -16.666182 -17.740884 -7.8156936 -235.46891 0 1729900 -235.46898 -235.46898 -3.9771942 -1.9052518 -1.0296467 -8.9966841 -235.46898 0 1730000 -235.469 -235.469 2.8497957 1.7792494 1.3622039 5.4079338 -235.469 0 1730100 -235.46901 -235.46901 10.060484 8.8161012 8.3440572 13.021294 -235.46901 0 1730200 -235.46903 -235.46903 -2.7890789 -2.5185185 -3.8850023 -1.963716 -235.46903 0 1730300 -235.46903 -235.46903 -0.25093935 -0.14096149 -0.20785791 -0.40399866 -235.46903 0 1730400 -235.46903 -235.46903 -0.00033341351 -0.00025212722 0.00063943642 -0.0013875497 -235.46903 0 1730500 -235.46903 -235.46903 5.2563768e-05 3.3520526e-05 -0.00033397104 0.00045814182 -235.46903 0 1730600 -235.46903 -235.46903 -0.00089436422 -0.0008272665 -0.00076938306 -0.0010864431 -235.46903 0 1730700 -235.46903 -235.46903 1.9785436e-05 0.00018196759 0.00014466164 -0.00026727292 -235.46903 0 1730800 -235.46903 -235.46903 -2.0542622e-05 -3.4000205e-05 -5.8248527e-05 3.0620866e-05 -235.46903 0 1730843 -235.46903 -235.46903 -3.3248974e-06 -6.854935e-05 -1.2275136e-05 7.0849794e-05 -235.46903 0 Loop time of 0.568134 on 1 procs for 1096 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.468709727 -235.469034242 -235.469034242 Force two-norm initial, final = 0.1589 2.13997e-07 Force max component initial, final = 0.11242 1.517e-07 Final line search alpha, max atom move = 1 1.517e-07 Iterations, force evaluations = 1096 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30681 | 0.30681 | 0.30681 | 0.0 | 54.00 Neigh | 0.15345 | 0.15345 | 0.15345 | 0.0 | 27.01 Comm | 0.034369 | 0.034369 | 0.034369 | 0.0 | 6.05 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.04 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.21 Other | | 0.07212 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 634 Dangerous builds = 559 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730843 -235.45111 -235.45111 56.339429 45.489159 -32.843176 156.3723 -235.45111 0 1730900 -235.45268 -235.45268 -11.992337 -11.178146 -10.649224 -14.149641 -235.45268 0 1731000 -235.45275 -235.45275 -4.0490556 -6.9253642 -8.9941883 3.7723856 -235.45275 0 1731100 -235.45278 -235.45278 2.4800156 3.588983 4.3968874 -0.54582367 -235.45278 0 1731200 -235.45284 -235.45284 -18.265351 -17.730615 -17.53131 -19.53413 -235.45284 0 1731300 -235.4529 -235.4529 -2.2620063 -2.4740306 -2.6308752 -1.681113 -235.4529 0 1731400 -235.45291 -235.45291 -1.5716144 -0.042316426 -2.8131391 -1.8593876 -235.45291 0 1731500 -235.45291 -235.45291 0.031400565 0.031622869 0.020576952 0.042001874 -235.45291 0 1731600 -235.45291 -235.45291 0.023842032 0.024428476 0.020549826 0.026547795 -235.45291 0 1731700 -235.45291 -235.45291 0.00080890234 -0.0012771251 0.0041000478 -0.00039621571 -235.45291 0 1731800 -235.45291 -235.45291 0.001049019 0.0023319894 0.00082905121 -1.3983632e-05 -235.45291 0 1731900 -235.45291 -235.45291 8.0965248e-05 5.6362122e-05 4.8032078e-05 0.00013850154 -235.45291 0 1731979 -235.45291 -235.45291 -4.7201443e-06 -4.0975208e-06 3.3030991e-05 -4.3093903e-05 -235.45291 0 Loop time of 0.639292 on 1 procs for 1136 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.451108114 -235.452906682 -235.452906682 Force two-norm initial, final = 0.366483 1.22385e-07 Force max component initial, final = 0.334891 9.22534e-08 Final line search alpha, max atom move = 1 9.22534e-08 Iterations, force evaluations = 1136 2271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32129 | 0.32129 | 0.32129 | 0.0 | 50.26 Neigh | 0.20115 | 0.20115 | 0.20115 | 0.0 | 31.47 Comm | 0.037699 | 0.037699 | 0.037699 | 0.0 | 5.90 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.03 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.19 Other | | 0.07776 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 708 Dangerous builds = 615 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731979 -235.42463 -235.42463 85.830832 58.640143 -18.123302 216.97565 -235.42463 0 1732000 -235.42666 -235.42666 -6.1915448 -2.5573111 7.1862465 -23.20357 -235.42666 0 1732100 -235.42685 -235.42685 7.3407807 4.3304413 1.4918186 16.200082 -235.42685 0 1732200 -235.42692 -235.42692 -8.9620313 -10.359926 -11.88998 -4.6361877 -235.42692 0 1732300 -235.42695 -235.42695 -2.8458772 -1.5183138 -0.3030044 -6.7163135 -235.42695 0 1732400 -235.42699 -235.42699 -2.2015001 -3.4906687 -4.7633978 1.6495661 -235.42699 0 1732500 -235.427 -235.427 2.2346521 2.8884356 3.5485336 0.26698709 -235.427 0 1732600 -235.42701 -235.42701 -3.0017724 -2.6217484 -2.3235148 -4.0600539 -235.42701 0 1732700 -235.42707 -235.42707 -1.8710977 -1.9974157 -2.122506 -1.4933714 -235.42707 0 1732800 -235.4271 -235.4271 1.7026165 3.4977296 1.3925964 0.21752346 -235.4271 0 1732900 -235.4271 -235.4271 0.21368409 0.0081333228 0.35827246 0.2746465 -235.4271 0 1733000 -235.4271 -235.4271 0.10682351 -0.044928165 0.091013648 0.27438504 -235.4271 0 1733100 -235.4271 -235.4271 0.050869841 -0.074979254 0.056861543 0.17072724 -235.4271 0 1733200 -235.4271 -235.4271 0.057964281 0.03269685 0.13515695 0.0060390422 -235.4271 0 1733300 -235.4271 -235.4271 0.0030897866 0.0045227799 -0.0022195134 0.0069660934 -235.4271 0 1733393 -235.4271 -235.4271 -0.00029069165 -0.00071472188 4.8380479e-06 -0.00016219111 -235.4271 0 Loop time of 1.02477 on 1 procs for 1414 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.424633371 -235.427104833 -235.427104833 Force two-norm initial, final = 0.495576 3.03213e-06 Force max component initial, final = 0.464727 1.53104e-06 Final line search alpha, max atom move = 0.5 7.65522e-07 Iterations, force evaluations = 1414 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48446 | 0.48446 | 0.48446 | 0.0 | 47.28 Neigh | 0.35849 | 0.35849 | 0.35849 | 0.0 | 34.98 Comm | 0.075593 | 0.075593 | 0.075593 | 0.0 | 7.38 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.03 Modify | 0.0015771 | 0.0015771 | 0.0015771 | 0.0 | 0.15 Other | | 0.1044 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1240 Dangerous builds = 1093 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733393 -235.38823 -235.38823 118.34794 76.462445 13.906256 264.67513 -235.38823 0 1733400 -235.3903 -235.3903 -2.1648689 -77.536947 -50.074942 121.11728 -235.3903 0 1733500 -235.39068 -235.39068 3.662413 2.1988709 0.58636404 8.202004 -235.39068 0 1733600 -235.3907 -235.3907 -5.5651095 -6.3239197 -7.4098253 -2.9615835 -235.3907 0 1733700 -235.39072 -235.39072 -2.1548791 -1.1305185 -0.0097638831 -5.3243548 -235.39072 0 1733800 -235.39084 -235.39084 -0.43383709 -0.028834316 -1.1147604 -0.15791655 -235.39084 0 1733900 -235.39086 -235.39086 0.83974174 1.0531011 1.315269 0.15085511 -235.39086 0 1734000 -235.39086 -235.39086 0.022622472 0.046568798 0.0019603516 0.019338267 -235.39086 0 1734100 -235.39086 -235.39086 -0.12305945 0.066246812 -0.38978743 -0.045637722 -235.39086 0 1734200 -235.39086 -235.39086 -0.0038134228 -0.01013303 -0.010938216 0.0096309781 -235.39086 0 1734300 -235.39086 -235.39086 -0.0031076099 -0.001861217 -0.0040381909 -0.0034234218 -235.39086 0 1734364 -235.39086 -235.39086 -0.0068764637 -0.0059695515 -0.0090216465 -0.0056381929 -235.39086 0 Loop time of 0.649703 on 1 procs for 971 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.388226551 -235.390864194 -235.390864194 Force two-norm initial, final = 0.602788 2.65842e-05 Force max component initial, final = 0.566967 1.9336e-05 Final line search alpha, max atom move = 1 1.9336e-05 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30599 | 0.30599 | 0.30599 | 0.0 | 47.10 Neigh | 0.20485 | 0.20485 | 0.20485 | 0.0 | 31.53 Comm | 0.038132 | 0.038132 | 0.038132 | 0.0 | 5.87 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.16 Other | | 0.09945 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 708 Dangerous builds = 609 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734364 -235.34089 -235.34089 148.85296 70.815147 60.212119 315.53162 -235.34089 0 1734400 -235.34323 -235.34323 -10.887476 -19.832798 -21.263439 8.4338095 -235.34323 0 1734500 -235.34343 -235.34343 6.5025494 8.4566343 10.657457 0.39355709 -235.34343 0 1734600 -235.34353 -235.34353 -9.9514473 -9.1940773 -8.7452531 -11.915011 -235.34353 0 1734700 -235.34359 -235.34359 -4.4487818 -7.1472035 -10.117423 3.9182806 -235.34359 0 1734800 -235.34364 -235.34364 3.1021952 4.0716988 5.1534686 0.081418176 -235.34364 0 1734900 -235.34366 -235.34366 -5.5670649 -5.1201792 -4.8460687 -6.7349468 -235.34366 0 1735000 -235.34368 -235.34368 -2.3503435 -3.9237115 -5.6432941 2.515975 -235.34368 0 1735100 -235.34372 -235.34372 -3.0836675 -2.3810625 -1.7528388 -5.1171013 -235.34372 0 1735200 -235.34373 -235.34373 -1.5182195 -2.5890184 -3.7561428 1.7905025 -235.34373 0 1735300 -235.34374 -235.34374 2.5669278 3.0484586 3.6243765 1.0279484 -235.34374 0 1735400 -235.34375 -235.34375 -2.8070371 -2.3447003 -1.9587615 -4.1176494 -235.34375 0 1735500 -235.34383 -235.34383 -1.0086724 -1.2668614 -1.5540373 -0.2051185 -235.34383 0 1735600 -235.34386 -235.34386 1.6630331 0.18455332 0.25765813 4.5468878 -235.34386 0 1735700 -235.34386 -235.34386 -0.39527381 0.36920013 -0.7556595 -0.79936207 -235.34386 0 1735800 -235.34386 -235.34386 0.020966252 0.023083385 0.046231539 -0.0064161674 -235.34386 0 1735900 -235.34386 -235.34386 -0.080389158 0.019269248 -0.13116242 -0.12927431 -235.34386 0 1736000 -235.34386 -235.34386 -0.045741229 -0.014229023 -0.084514873 -0.038479791 -235.34386 0 1736100 -235.34386 -235.34386 -0.017695903 -0.035675044 -0.013996725 -0.0034159406 -235.34386 0 1736200 -235.34386 -235.34386 -0.021334879 -0.071847937 0.011512441 -0.0036691398 -235.34386 0 1736300 -235.34386 -235.34386 -0.016340549 0.019161319 -0.052638466 -0.015544499 -235.34386 0 1736400 -235.34386 -235.34386 -0.002111598 -0.00068125874 -0.0030428909 -0.0026106442 -235.34386 0 1736406 -235.34386 -235.34386 -0.0028518533 -0.0080359861 0.0020363739 -0.0025559478 -235.34386 0 Loop time of 1.41699 on 1 procs for 2042 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.340885683 -235.343863706 -235.343863706 Force two-norm initial, final = 0.71596 2.11339e-05 Force max component initial, final = 0.676044 1.7225e-05 Final line search alpha, max atom move = 1 1.7225e-05 Iterations, force evaluations = 2042 4084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66177 | 0.66177 | 0.66177 | 0.0 | 46.70 Neigh | 0.50903 | 0.50903 | 0.50903 | 0.0 | 35.92 Comm | 0.081957 | 0.081957 | 0.081957 | 0.0 | 5.78 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.03 Modify | 0.0022359 | 0.0022359 | 0.0022359 | 0.0 | 0.16 Other | | 0.1616 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1883 Dangerous builds = 1673 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736406 -235.2844 -235.2844 179.45182 58.099446 101.11202 379.144 -235.2844 0 1736500 -235.28852 -235.28852 -4.1303384 -5.6993985 -6.0885289 -0.60308774 -235.28852 0 1736600 -235.28859 -235.28859 0.088878327 -0.71302458 -1.1686839 2.1483435 -235.28859 0 1736700 -235.2886 -235.2886 -1.5439709 0.99708406 -3.43863 -2.1903669 -235.2886 0 1736800 -235.28861 -235.28861 -0.040474569 0.14890032 -0.35806993 0.087745905 -235.28861 0 1736900 -235.28861 -235.28861 -0.0063077089 -0.041771713 0.022918323 -6.9736863e-05 -235.28861 0 1737000 -235.28861 -235.28861 0.0013960687 0.0020871989 -0.00027981555 0.0023808227 -235.28861 0 1737100 -235.28861 -235.28861 0.001447248 0.0052614931 -0.00011786808 -0.00080188115 -235.28861 0 1737200 -235.28861 -235.28861 0.00012018754 0.00020090295 0.0010750129 -0.00091535324 -235.28861 0 1737205 -235.28861 -235.28861 -1.6367037e-05 8.7180605e-05 0.00015970826 -0.00029598998 -235.28861 0 Loop time of 0.449982 on 1 procs for 799 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.284402547 -235.288609752 -235.288609752 Force two-norm initial, final = 0.862781 8.77389e-07 Force max component initial, final = 0.812549 6.3412e-07 Final line search alpha, max atom move = 1 6.3412e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28452 | 0.28452 | 0.28452 | 0.0 | 63.23 Neigh | 0.090677 | 0.090677 | 0.090677 | 0.0 | 20.15 Comm | 0.021195 | 0.021195 | 0.021195 | 0.0 | 4.71 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.04 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.18 Other | | 0.05258 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 306 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737205 -235.22814 -235.22814 256.26797 103.45691 167.25105 498.09596 -235.22814 0 1737300 -235.23476 -235.23476 -24.752914 -22.649081 -22.102352 -29.50731 -235.23476 0 1737400 -235.23507 -235.23507 -9.4886041 -17.036222 -20.176319 8.7467281 -235.23507 0 1737500 -235.23525 -235.23525 6.8181604 9.7808949 10.99861 -0.32502406 -235.23525 0 1737600 -235.23538 -235.23538 -11.940218 -10.870649 -10.628895 -14.32111 -235.23538 0 1737700 -235.23546 -235.23546 -5.2698403 -9.5278001 -11.226686 4.9449652 -235.23546 0 1737800 -235.23553 -235.23553 4.2058206 6.1011925 6.8600632 -0.34379411 -235.23553 0 1737900 -235.23558 -235.23558 -8.17525 -7.4291506 -7.2670246 -9.8295747 -235.23558 0 1738000 -235.23563 -235.23563 -3.6452672 -6.6242446 -7.7961645 3.4846076 -235.23563 0 1738100 -235.23566 -235.23566 3.0525275 4.460427 5.0226947 -0.32553938 -235.23566 0 1738200 -235.23569 -235.23569 -6.1913499 -5.6152415 -5.489678 -7.4691303 -235.23569 0 1738300 -235.23572 -235.23572 -4.6220991 -7.5178832 -8.6667969 2.3183829 -235.23572 0 1738400 -235.23574 -235.23574 2.4499456 3.6644975 4.1478497 -0.4625102 -235.23574 0 1738500 -235.23576 -235.23576 -4.8154635 -4.2809543 -4.1516955 -6.0137408 -235.23576 0 1738600 -235.23578 -235.23578 -1.9955231 -3.7899581 -4.489504 2.2928928 -235.23578 0 1738700 -235.23604 -235.23604 1.9805348 3.8350762 6.6779698 -4.5714417 -235.23604 0 1738800 -235.23606 -235.23606 2.2234604 3.236303 -1.1556231 4.5897012 -235.23606 0 1738900 -235.23607 -235.23607 0.3660273 -0.2258026 0.93350671 0.39037778 -235.23607 0 1739000 -235.23607 -235.23607 -0.017645796 -0.14707041 0.10019933 -0.0060663087 -235.23607 0 1739100 -235.23607 -235.23607 -0.0069527238 -0.011608304 -0.0061002884 -0.0031495787 -235.23607 0 1739200 -235.23607 -235.23607 -0.065107318 -0.11778179 -0.10287188 0.025331719 -235.23607 0 1739300 -235.23607 -235.23607 -0.020792066 -0.016167817 -0.00070154107 -0.045506841 -235.23607 0 1739348 -235.23607 -235.23607 -0.012224579 -0.011830771 -0.013696034 -0.011146933 -235.23607 0 Loop time of 1.53137 on 1 procs for 2143 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 = -235.22813965 -235.236067365 -235.236067365 Force two-norm initial, final = 1.16393 4.96529e-05 Force max component initial, final = 1.06782 2.93721e-05 Final line search alpha, max atom move = 1 2.93721e-05 Iterations, force evaluations = 2143 4286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64441 | 0.64441 | 0.64441 | 0.0 | 42.08 Neigh | 0.63118 | 0.63118 | 0.63118 | 0.0 | 41.22 Comm | 0.10103 | 0.10103 | 0.10103 | 0.0 | 6.60 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.03 Modify | 0.0023911 | 0.0023911 | 0.0023911 | 0.0 | 0.16 Other | | 0.1519 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 2531 Dangerous builds = 2249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739348 -235.19174 -235.19174 345.228 189.50531 235.06874 611.10994 -235.19174 0 1739400 -235.20237 -235.20237 -28.34427 -34.640324 -35.949187 -14.443299 -235.20237 0 1739500 -235.20276 -235.20276 -9.8258561 -3.2553953 -2.2850919 -23.937081 -235.20276 0 1739600 -235.203 -235.203 10.832928 5.4605528 4.6467335 22.391499 -235.203 0 1739700 -235.20317 -235.20317 -15.286176 -18.61949 -19.392657 -7.8463806 -235.20317 0 1739800 -235.2033 -235.2033 -6.08871 -2.1031732 -1.5046361 -14.658321 -235.2033 0 1739900 -235.20339 -235.20339 7.1238636 3.6780911 3.1545581 14.538942 -235.20339 0 1740000 -235.20347 -235.20347 -10.570779 -12.869683 -13.410796 -5.4318569 -235.20347 0 1740100 -235.20353 -235.20353 -4.5129224 -1.5969152 -1.1510054 -10.790847 -235.20353 0 1740200 -235.20358 -235.20358 5.404843 2.8374651 2.4447601 10.932304 -235.20358 0 1740300 -235.20363 -235.20363 -8.2055184 -9.9878824 -10.413053 -4.2156196 -235.20363 0 1740400 -235.20366 -235.20366 -3.6266438 -1.3014005 -0.93687751 -8.6416535 -235.20366 0 1740500 -235.2037 -235.2037 4.4099235 2.3351492 2.0136703 8.880951 -235.2037 0 1740600 -235.20373 -235.20373 -6.7858296 -8.2571062 -8.6124081 -3.4879745 -235.20373 0 1740700 -235.20375 -235.20375 -3.0740418 -1.116532 -0.80589036 -7.2997032 -235.20375 0 1740800 -235.20378 -235.20378 3.8543761 2.1718788 1.9140378 7.4772117 -235.20378 0 1740900 -235.2038 -235.2038 -5.6901047 -6.8844701 -7.1753879 -3.0104561 -235.2038 0 1741000 -235.20382 -235.20382 -2.7797827 -0.9719167 -0.68479726 -6.6826341 -235.20382 0 1741100 -235.20384 -235.20384 3.4474021 2.0521191 1.842528 6.4475591 -235.20384 0 1741200 -235.20385 -235.20385 -4.9234848 -5.9384684 -6.1870231 -2.6449629 -235.20385 0 1741300 -235.20387 -235.20387 -2.2328282 -0.64333782 -0.38867313 -5.6664736 -235.20387 0 1741400 -235.20388 -235.20388 3.0847158 1.803644 1.6116782 5.8388253 -235.20388 0 1741500 -235.20389 -235.20389 -4.3360661 -5.2408501 -5.4612355 -2.3061126 -235.20389 0 1741600 -235.20391 -235.20391 -1.838771 -0.41627103 -0.1865793 -4.9134627 -235.20391 0 1741700 -235.20392 -235.20392 2.8371932 1.6564567 1.4797939 5.3753291 -235.20392 0 1741800 -235.20393 -235.20393 -3.8158711 -4.6499596 -4.8504589 -1.947195 -235.20393 0 1741900 -235.20394 -235.20394 -1.5407571 -0.23647724 -0.024782756 -4.3610114 -235.20394 0 1742000 -235.20395 -235.20395 2.8380983 1.7907813 1.6392001 5.0843135 -235.20395 0 1742100 -235.20396 -235.20396 -3.2985644 -4.0908569 -4.2767689 -1.5280674 -235.20396 0 1742200 -235.20397 -235.20397 -1.3013209 -0.054559283 0.15006773 -3.9994711 -235.20397 0 1742300 -235.20398 -235.20398 2.6688156 1.6863378 1.5446674 4.7754415 -235.20398 0 1742400 -235.20398 -235.20398 -2.8407507 -3.5809082 -3.7511365 -1.1902073 -235.20398 0 1742500 -235.20399 -235.20399 -1.076029 0.14197754 0.343722 -3.7137864 -235.20399 0 1742600 -235.204 -235.204 2.4592618 1.5149154 1.3780226 4.4848476 -235.204 0 1742700 -235.20401 -235.20401 -2.4404722 -3.1146467 -3.2676364 -0.93913359 -235.20401 0 1742800 -235.20401 -235.20401 -0.87086945 0.35852307 0.56479732 -3.5359287 -235.20401 0 1742900 -235.20403 -235.20403 7.904458 1.9592334 1.0074452 20.746696 -235.20403 0 1743000 -235.20419 -235.20419 -3.1954499 -3.2935742 -3.4176104 -2.8751652 -235.20419 0 1743100 -235.2042 -235.2042 1.9407271 2.5065189 2.7299531 0.58570946 -235.2042 0 1743200 -235.20421 -235.20421 -0.53107994 0.25471909 -1.0100568 -0.83790215 -235.20421 0 1743300 -235.20421 -235.20421 0.030435983 0.01859479 0.041175815 0.031537344 -235.20421 0 1743400 -235.20421 -235.20421 0.029725492 0.013219527 0.04925158 0.02670537 -235.20421 0 1743500 -235.20421 -235.20421 0.018118715 0.022334422 0.014017138 0.018004586 -235.20421 0 1743600 -235.20421 -235.20421 0.015626256 -0.055677297 0.04280836 0.059747705 -235.20421 0 1743700 -235.20421 -235.20421 0.0089475837 0.027585348 0.0034948924 -0.0042374894 -235.20421 0 1743800 -235.20421 -235.20421 0.033968479 0.06612107 0.0076481207 0.028136246 -235.20421 0 1743900 -235.20421 -235.20421 0.021024209 0.018349752 0.063152 -0.018429125 -235.20421 0 1743937 -235.20421 -235.20421 -0.007875455 -0.0051439807 -0.0040145996 -0.014467785 -235.20421 0 Loop time of 4.98707 on 1 procs for 4589 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19173899 -235.20420593 -235.20420593 Force two-norm initial, final = 1.48002 3.95913e-05 Force max component initial, final = 1.31076 3.10242e-05 Final line search alpha, max atom move = 1 3.10242e-05 Iterations, force evaluations = 4589 9177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9237 | 1.9237 | 1.9237 | 0.0 | 38.57 Neigh | 2.3277 | 2.3277 | 2.3277 | 0.0 | 46.68 Comm | 0.30579 | 0.30579 | 0.30579 | 0.0 | 6.13 Output | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.02 Modify | 0.0045359 | 0.0045359 | 0.0045359 | 0.0 | 0.09 Other | | 0.4245 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 6076 Dangerous builds = 5447 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743937 -235.18594 -235.18594 339.71115 222.08263 242.97112 554.07969 -235.18594 0 1744000 -235.19313 -235.19313 7.9812174 12.052776 12.753566 -0.86269002 -235.19313 0 1744100 -235.1933 -235.1933 -13.90235 -12.546238 -12.515227 -16.645586 -235.1933 0 1744200 -235.19341 -235.19341 -5.5027452 -10.831292 -11.716037 6.0390924 -235.19341 0 1744300 -235.19349 -235.19349 4.7421225 7.2003469 7.6223004 -0.59627989 -235.19349 0 1744400 -235.19356 -235.19356 -9.0463329 -8.1725729 -8.144288 -10.822138 -235.19356 0 1744500 -235.19361 -235.19361 -3.766419 -7.4114796 -8.0367267 4.1489492 -235.19361 0 1744600 -235.19365 -235.19365 3.3853091 5.1673591 5.4801322 -0.49156386 -235.19365 0 1744700 -235.19368 -235.19368 -6.7771535 -6.1105567 -6.0870416 -8.1338621 -235.19368 0 1744800 -235.19371 -235.19371 -2.8764901 -5.6838816 -6.1630649 3.2174761 -235.19371 0 1744900 -235.19374 -235.19374 2.6761171 4.1228649 4.3771096 -0.47162322 -235.19374 0 1745000 -235.19376 -235.19376 -5.3733633 -4.7918777 -4.7649245 -6.5632878 -235.19376 0 1745100 -235.19378 -235.19378 -2.0822623 -4.2623582 -4.6324928 2.6480641 -235.19378 0 1745200 -235.1938 -235.1938 2.4464235 3.6965934 3.9185599 -0.27588275 -235.1938 0 1745300 -235.19381 -235.19381 -4.4653506 -3.9090202 -3.8752998 -5.6117319 -235.19381 0 1745400 -235.19383 -235.19383 -1.9122573 -3.8187073 -4.1421621 2.2240975 -235.19383 0 1745500 -235.19384 -235.19384 2.4406933 3.4565128 3.642107 0.22345998 -235.19384 0 1745600 -235.19385 -235.19385 -3.7934451 -3.2669411 -3.2300571 -4.8833371 -235.19385 0 1745700 -235.19386 -235.19386 -1.6805796 -3.389363 -3.6776946 2.0253188 -235.19386 0 1745800 -235.19387 -235.19387 2.5194329 3.3605651 3.5198781 0.67785541 -235.19387 0 1745900 -235.19388 -235.19388 -3.1868742 -2.6562411 -2.6115751 -4.2928062 -235.19388 0 1746000 -235.19389 -235.19389 -1.4871112 -3.0168086 -3.2741756 1.8296508 -235.19389 0 1746100 -235.1939 -235.1939 2.7361337 3.4647576 3.6089645 1.1346791 -235.1939 0 1746200 -235.19391 -235.19391 -2.9076321 -2.3178328 -2.2608037 -4.1442599 -235.19391 0 1746300 -235.19391 -235.19391 -1.4130106 -2.7943897 -3.0271734 1.5825314 -235.19391 0 1746400 -235.19392 -235.19392 2.988068 3.599862 3.7288676 1.6354745 -235.19392 0 1746500 -235.19408 -235.19408 1.1101939 -1.9614294 -2.245009 7.53702 -235.19408 0 1746600 -235.19409 -235.19409 0.31526153 0.36431228 -0.96630276 1.5477751 -235.19409 0 1746700 -235.19409 -235.19409 -0.058565803 -0.13475418 -0.03888343 -0.002059797 -235.19409 0 1746763 -235.19409 -235.19409 0.017885392 0.024585328 0.013192786 0.015878063 -235.19409 0 Loop time of 2.11588 on 1 procs for 2826 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.185940248 -235.194094323 -235.194094323 Force two-norm initial, final = 1.3958 8.08562e-05 Force max component initial, final = 1.18922 5.27996e-05 Final line search alpha, max atom move = 1 5.27996e-05 Iterations, force evaluations = 2826 5652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84488 | 0.84488 | 0.84488 | 0.0 | 39.93 Neigh | 0.96718 | 0.96718 | 0.96718 | 0.0 | 45.71 Comm | 0.14561 | 0.14561 | 0.14561 | 0.0 | 6.88 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.02 Modify | 0.0024617 | 0.0024617 | 0.0024617 | 0.0 | 0.12 Other | | 0.1552 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 4264 Dangerous builds = 3819 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746763 -235.1947 -235.1947 -73.459054 -61.287791 -47.842195 -111.24718 -235.1947 0 1746800 -235.19492 -235.19492 5.0369493 8.1059354 8.4625551 -1.4576425 -235.19492 0 1746900 -235.19498 -235.19498 -6.7725906 -5.9311879 -5.9142799 -8.4723041 -235.19498 0 1747000 -235.195 -235.195 -1.9175055 -3.9880465 -4.1712858 2.4068158 -235.195 0 1747100 -235.19501 -235.19501 2.5358165 3.3724505 3.4751611 0.75983794 -235.19501 0 1747200 -235.19505 -235.19505 1.7259789 2.4763346 1.2669182 1.4346839 -235.19505 0 1747300 -235.19505 -235.19505 0.16580046 0.13100203 0.27571046 0.090688882 -235.19505 0 1747400 -235.19505 -235.19505 -0.072512233 -0.084963754 -0.13094944 -0.0016235049 -235.19505 0 1747500 -235.19505 -235.19505 0.016130047 0.01453188 0.021192163 0.012666098 -235.19505 0 1747588 -235.19505 -235.19505 0.00032567613 -0.00061087768 0.00047375543 0.0011141506 -235.19505 0 Loop time of 0.409865 on 1 procs for 825 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 = -235.194696554 -235.195052801 -235.195052801 Force two-norm initial, final = 0.293669 6.03497e-06 Force max component initial, final = 0.238897 2.39262e-06 Final line search alpha, max atom move = 1 2.39262e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19766 | 0.19766 | 0.19766 | 0.0 | 48.23 Neigh | 0.13976 | 0.13976 | 0.13976 | 0.0 | 34.10 Comm | 0.026002 | 0.026002 | 0.026002 | 0.0 | 6.34 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.19 Other | | 0.04553 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 698 Dangerous builds = 648 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747588 -235.18965 -235.18965 324.21912 234.94619 242.76539 494.94578 -235.18965 0 1747600 -235.19356 -235.19356 7.8211814 -8.8200698 38.279154 -5.9955396 -235.19356 0 1747700 -235.19416 -235.19416 -3.151391 -6.3827668 -6.7908056 3.7193993 -235.19416 0 1747800 -235.19419 -235.19419 2.8940591 4.4948365 4.7007599 -0.51341923 -235.19419 0 1747900 -235.19421 -235.19421 -5.6756732 -5.0823882 -5.0478661 -6.8967654 -235.19421 0 1748000 -235.19425 -235.19425 -2.0529351 -4.1955025 -4.4639185 2.5006156 -235.19425 0 1748100 -235.19427 -235.19427 2.4775985 3.6450431 3.797487 -0.0097345151 -235.19427 0 1748200 -235.19428 -235.19428 -4.0497466 -3.50417 -3.4651503 -5.1799195 -235.19428 0 1748300 -235.19439 -235.19439 -1.6592013 -2.9901791 -3.1452044 1.1577794 -235.19439 0 1748400 -235.19447 -235.19447 1.6426427 1.57335 1.4338552 1.9207231 -235.19447 0 1748500 -235.19448 -235.19448 1.100686 0.03758653 1.5775298 1.6869416 -235.19448 0 1748600 -235.19448 -235.19448 0.24930054 0.22070589 0.22324931 0.30394643 -235.19448 0 1748700 -235.19448 -235.19448 0.026789933 0.065130119 0.034295637 -0.019055958 -235.19448 0 1748732 -235.19448 -235.19448 0.0094281067 0.014860292 0.005659065 0.0077649635 -235.19448 0 Loop time of 0.733153 on 1 procs for 1144 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.189646295 -235.194483113 -235.194483113 Force two-norm initial, final = 1.29569 4.68942e-05 Force max component initial, final = 1.06274 3.19226e-05 Final line search alpha, max atom move = 1 3.19226e-05 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34494 | 0.34494 | 0.34494 | 0.0 | 47.05 Neigh | 0.27957 | 0.27957 | 0.27957 | 0.0 | 38.13 Comm | 0.042634 | 0.042634 | 0.042634 | 0.0 | 5.82 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.03 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.14 Other | | 0.0648 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1324 Dangerous builds = 1166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748732 -235.19483 -235.19483 271.59088 204.96777 227.07511 382.72977 -235.19483 0 1748800 -235.19694 -235.19694 8.0913691 14.297001 14.689027 -4.7119202 -235.19694 0 1748900 -235.19701 -235.19701 -1.2146997 -1.7020804 -1.7348859 -0.20713279 -235.19701 0 1749000 -235.19705 -235.19705 -0.83093182 -0.9566702 -0.72318391 -0.81294136 -235.19705 0 1749100 -235.19706 -235.19706 -0.051994335 -0.10470772 0.15673581 -0.2080111 -235.19706 0 1749200 -235.19707 -235.19707 -0.47044265 -0.37946357 -0.1367228 -0.89514158 -235.19707 0 1749300 -235.19707 -235.19707 -0.029879086 -0.02200089 -0.016342938 -0.051293429 -235.19707 0 1749400 -235.19707 -235.19707 -0.045658652 0.0072598091 -0.054647507 -0.089588259 -235.19707 0 1749500 -235.19707 -235.19707 0.012447009 -0.011089814 0.01737121 0.031059631 -235.19707 0 1749600 -235.19707 -235.19707 -0.00028004764 0.0044967315 0.0026537962 -0.0079906707 -235.19707 0 1749651 -235.19707 -235.19707 -0.0027614608 0.0038954982 -0.0010974165 -0.011082464 -235.19707 0 Loop time of 0.425746 on 1 procs for 919 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19483331 -235.197065889 -235.197065889 Force two-norm initial, final = 1.05715 3.24741e-05 Force max component initial, final = 0.822145 2.38082e-05 Final line search alpha, max atom move = 1 2.38082e-05 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25 | 0.25 | 0.25 | 0.0 | 58.72 Neigh | 0.10404 | 0.10404 | 0.10404 | 0.0 | 24.44 Comm | 0.020425 | 0.020425 | 0.020425 | 0.0 | 4.80 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.04 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.19 Other | | 0.0503 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 332 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749651 -235.19835 -235.19835 257.15067 201.93171 215.52087 353.99941 -235.19835 0 1749700 -235.19999 -235.19999 -3.208895 -1.445474 -1.1584632 -7.0227477 -235.19999 0 1749800 -235.2 -235.2 3.3697826 1.9477529 1.9141509 6.2474439 -235.2 0 1749900 -235.20002 -235.20002 -4.0503199 -5.0307986 -5.0613892 -2.0587719 -235.20002 0 1750000 -235.20003 -235.20003 -1.4109021 -0.03344572 0.00043954501 -4.1997002 -235.20003 0 1750100 -235.20013 -235.20013 3.0649917 -1.5662342 0.55845191 10.202757 -235.20013 0 1750200 -235.20014 -235.20014 -3.6623105 -1.8703638 -4.2468814 -4.8696862 -235.20014 0 1750300 -235.20014 -235.20014 -0.011765905 0.068759774 0.0013286316 -0.10538612 -235.20014 0 1750400 -235.20014 -235.20014 0.031447823 0.0332078 0.019452933 0.041682736 -235.20014 0 1750485 -235.20014 -235.20014 -0.012346524 -0.013236507 -0.0019889055 -0.02181416 -235.20014 0 Loop time of 0.429001 on 1 procs for 834 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 = -235.198347386 -235.200143839 -235.200143839 Force two-norm initial, final = 0.994787 7.00409e-05 Force max component initial, final = 0.760697 4.68813e-05 Final line search alpha, max atom move = 1 4.68813e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19278 | 0.19278 | 0.19278 | 0.0 | 44.94 Neigh | 0.16494 | 0.16494 | 0.16494 | 0.0 | 38.45 Comm | 0.026254 | 0.026254 | 0.026254 | 0.0 | 6.12 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.04 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.15 Other | | 0.04421 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 706 Dangerous builds = 611 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750485 -235.20194 -235.20194 224.45103 181.03939 188.73061 303.58309 -235.20194 0 1750500 -235.20265 -235.20265 -43.143058 -23.676617 -23.716507 -82.03605 -235.20265 0 1750600 -235.20309 -235.20309 -5.07445 -6.2709954 -6.2781537 -2.6742009 -235.20309 0 1750700 -235.2031 -235.2031 -1.4207012 -0.02952594 -0.021593333 -4.2109843 -235.2031 0 1750800 -235.20311 -235.20311 2.6552701 1.5828001 1.5768188 4.8061914 -235.20311 0 1750900 -235.20317 -235.20317 -1.7910887 2.4766193 2.4968348 -10.34672 -235.20317 0 1751000 -235.20319 -235.20319 -1.72171 -2.7479227 -1.0977208 -1.3194865 -235.20319 0 1751100 -235.2032 -235.2032 0.0029231728 -0.027897461 0.037979015 -0.0013120354 -235.2032 0 1751200 -235.2032 -235.2032 -0.011667485 0.00035339623 -0.0085837782 -0.026772072 -235.2032 0 1751284 -235.2032 -235.2032 0.033100215 0.041707214 0.027692025 0.029901407 -235.2032 0 Loop time of 0.414747 on 1 procs for 799 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201936623 -235.20319666 -235.20319666 Force two-norm initial, final = 0.86471 0.000130049 Force max component initial, final = 0.652573 8.96749e-05 Final line search alpha, max atom move = 1 8.96749e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18726 | 0.18726 | 0.18726 | 0.0 | 45.15 Neigh | 0.15658 | 0.15658 | 0.15658 | 0.0 | 37.75 Comm | 0.026845 | 0.026845 | 0.026845 | 0.0 | 6.47 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.04 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.17 Other | | 0.04316 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 750 Dangerous builds = 667 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751284 -235.20496 -235.20496 173.12842 143.42183 144.4389 231.52453 -235.20496 0 1751300 -235.20553 -235.20553 -24.941395 -24.067247 -24.040355 -26.716583 -235.20553 0 1751400 -235.20557 -235.20557 4.4854709 2.5794479 2.5764126 8.3005521 -235.20557 0 1751500 -235.20559 -235.20559 -4.8725269 -6.0414471 -6.0422512 -2.5338824 -235.20559 0 1751600 -235.20561 -235.20561 -1.5767375 -0.13822293 -0.13627325 -4.4557162 -235.20561 0 1751700 -235.20567 -235.20567 -0.92573226 -2.2748587 -0.19928869 -0.30304943 -235.20567 0 1751800 -235.20568 -235.20568 -0.02162157 0.056874787 -0.21815846 0.096418959 -235.20568 0 1751900 -235.20568 -235.20568 -0.035189154 0.029807835 -0.0085048604 -0.12687044 -235.20568 0 1752000 -235.20568 -235.20568 -0.74121489 -0.87728946 -0.62952053 -0.71683469 -235.20568 0 1752100 -235.20568 -235.20568 -0.013469802 -0.019109216 -0.029238215 0.0079380266 -235.20568 0 1752200 -235.20568 -235.20568 -0.034256688 -0.069102637 -0.0030132686 -0.030654159 -235.20568 0 1752300 -235.20568 -235.20568 -0.025494722 -0.023396785 0.0130255 -0.066112881 -235.20568 0 1752400 -235.20568 -235.20568 -0.0093686092 -0.016000487 -0.0032636664 -0.008841674 -235.20568 0 1752500 -235.20568 -235.20568 -0.00061522766 -0.00074138209 -0.002431047 0.0013267461 -235.20568 0 1752600 -235.20568 -235.20568 -0.0025934431 -0.0035441614 -0.0043762841 0.0001401163 -235.20568 0 1752602 -235.20568 -235.20568 0.0082919621 0.0097997287 0.0081162721 0.0069598854 -235.20568 0 Loop time of 0.693231 on 1 procs for 1318 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204960306 -235.205677917 -235.205677917 Force two-norm initial, final = 0.66542 3.14192e-05 Force max component initial, final = 0.497819 2.10746e-05 Final line search alpha, max atom move = 1 2.10746e-05 Iterations, force evaluations = 1318 2635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35806 | 0.35806 | 0.35806 | 0.0 | 51.65 Neigh | 0.21036 | 0.21036 | 0.21036 | 0.0 | 30.34 Comm | 0.033784 | 0.033784 | 0.033784 | 0.0 | 4.87 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.04 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.17 Other | | 0.08959 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 708 Dangerous builds = 648 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752602 -235.2069 -235.2069 98.59604 81.909745 83.010511 130.86786 -235.2069 0 1752700 -235.20706 -235.20706 -6.8757108 -6.2195646 -6.2204328 -8.1871351 -235.20706 0 1752800 -235.20708 -235.20708 -1.8507668 -3.922627 -3.9136912 2.2840178 -235.20708 0 1752900 -235.20709 -235.20709 3.0042889 3.6205409 3.6175862 1.7747396 -235.20709 0 1753000 -235.20711 -235.20711 -0.25773841 0.53725304 0.53417289 -1.8446412 -235.20711 0 1753100 -235.20712 -235.20712 -0.77069622 2.2613937 -3.8386501 -0.73483227 -235.20712 0 1753200 -235.20712 -235.20712 0.13077025 0.15320006 0.082678966 0.15643172 -235.20712 0 1753300 -235.20712 -235.20712 0.024790382 0.027587997 0.012431898 0.034351251 -235.20712 0 1753396 -235.20712 -235.20712 0.018748984 0.028491451 0.013489231 0.014266268 -235.20712 0 Loop time of 0.537898 on 1 procs for 794 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206896875 -235.207117955 -235.207117955 Force two-norm initial, final = 0.378372 9.10472e-05 Force max component initial, final = 0.28145 6.12807e-05 Final line search alpha, max atom move = 1 6.12807e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29868 | 0.29868 | 0.29868 | 0.0 | 55.53 Neigh | 0.15333 | 0.15333 | 0.15333 | 0.0 | 28.51 Comm | 0.028308 | 0.028308 | 0.028308 | 0.0 | 5.26 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.14 Other | | 0.05671 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 674 Dangerous builds = 610 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753396 -235.20737 -235.20737 16.173481 13.279356 14.056073 21.185014 -235.20737 0 1753400 -235.20737 -235.20737 1.9497062 2.1988031 2.198356 1.4519597 -235.20737 0 1753500 -235.20738 -235.20738 -0.33334601 -0.26070047 -0.32389887 -0.4154387 -235.20738 0 1753600 -235.20738 -235.20738 -0.0026662707 0.014806277 -0.013698027 -0.0091070625 -235.20738 0 1753700 -235.20738 -235.20738 -0.00013294579 0.0010146408 0.00015424088 -0.001567719 -235.20738 0 1753749 -235.20738 -235.20738 7.9371338e-05 9.543491e-05 -0.0007241585 0.00086683761 -235.20738 0 Loop time of 0.122181 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 = energy tolerance Energy initial, next-to-last, final = -235.207370351 -235.207375795 -235.207375795 Force two-norm initial, final = 0.0618933 2.47177e-06 Force max component initial, final = 0.045567 1.86451e-06 Final line search alpha, max atom move = 1 1.86451e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090552 | 0.090552 | 0.090552 | 0.0 | 74.11 Neigh | 0.004554 | 0.004554 | 0.004554 | 0.0 | 3.73 Comm | 0.0060763 | 0.0060763 | 0.0060763 | 0.0 | 4.97 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.05 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.26 Other | | 0.02061 | | | 16.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753749 -235.20627 -235.20627 -67.487461 -56.169423 -57.743314 -88.549647 -235.20627 0 1753800 -235.20636 -235.20636 -0.34907131 -0.073460548 -0.073664247 -0.90008915 -235.20636 0 1753900 -235.20637 -235.20637 -0.026795843 -0.16093258 -0.07219208 0.15273713 -235.20637 0 1754000 -235.20637 -235.20637 0.0046319173 -0.033923736 0.017024715 0.030794773 -235.20637 0 1754100 -235.20637 -235.20637 -0.0021011555 -0.0051796655 -0.0080670496 0.0069432485 -235.20637 0 1754194 -235.20637 -235.20637 -4.5983351e-06 -3.7453768e-05 0.0001602736 -0.00013661484 -235.20637 0 Loop time of 0.173793 on 1 procs for 445 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206273429 -235.20637072 -235.20637072 Force two-norm initial, final = 0.258358 4.62235e-07 Force max component initial, final = 0.190466 3.44723e-07 Final line search alpha, max atom move = 1 3.44723e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1169 | 0.1169 | 0.1169 | 0.0 | 67.26 Neigh | 0.02078 | 0.02078 | 0.02078 | 0.0 | 11.96 Comm | 0.0093119 | 0.0093119 | 0.0093119 | 0.0 | 5.36 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.04 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.25 Other | | 0.02631 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 90 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754194 -235.20378 -235.20378 -150.33988 -126.8439 -126.69767 -197.47807 -235.20378 0 1754200 -235.20388 -235.20388 -19.598594 -10.107179 -10.051796 -38.636809 -235.20388 0 1754300 -235.20421 -235.20421 -2.7726544 -5.6881953 -5.7055657 3.0757978 -235.20421 0 1754400 -235.20423 -235.20423 1.4807266 2.0075174 2.0103322 0.42433023 -235.20423 0 1754500 -235.20427 -235.20427 -0.71713205 -0.021508778 -0.0091219367 -2.1207654 -235.20427 0 1754600 -235.20428 -235.20428 0.089276124 0.06545619 0.069220187 0.13315199 -235.20428 0 1754700 -235.20428 -235.20428 0.0051391883 0.011232266 -0.0097128728 0.013898172 -235.20428 0 1754800 -235.20428 -235.20428 0.09708691 0.18791976 0.062205358 0.041135614 -235.20428 0 1754900 -235.20428 -235.20428 0.12913582 0.14072145 0.068757279 0.17792874 -235.20428 0 1755000 -235.20428 -235.20428 0.074194843 0.10867969 0.029996567 0.083908275 -235.20428 0 1755100 -235.20428 -235.20428 0.025691062 0.0053590521 0.03082857 0.040885564 -235.20428 0 1755200 -235.20428 -235.20428 0.0071648121 0.018344375 0.0077859844 -0.0046359235 -235.20428 0 1755300 -235.20428 -235.20428 0.038691853 0.036191723 0.051619098 0.028264739 -235.20428 0 1755400 -235.20428 -235.20428 0.013174933 -0.0050733472 0.016230943 0.028367204 -235.20428 0 1755500 -235.20428 -235.20428 0.0028300407 -0.0078142963 0.004972959 0.011331459 -235.20428 0 1755600 -235.20428 -235.20428 0.016506411 0.00014970761 0.024838498 0.024531028 -235.20428 0 1755700 -235.20428 -235.20428 0.0036660233 0.00082360205 0.0070286203 0.0031458475 -235.20428 0 1755800 -235.20428 -235.20428 0.0017919242 0.0021275372 0.0011995761 0.0020486594 -235.20428 0 1755900 -235.20428 -235.20428 0.0003320525 -0.00027222263 0.00072404317 0.00054433696 -235.20428 0 1755919 -235.20428 -235.20428 -5.3586546e-07 0.00017122614 -0.00020155568 2.8721951e-05 -235.20428 0 Loop time of 0.70145 on 1 procs for 1725 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 = -235.20378207 -235.204282347 -235.204282347 Force two-norm initial, final = 0.575692 6.0168e-07 Force max component initial, final = 0.424731 4.33444e-07 Final line search alpha, max atom move = 1 4.33444e-07 Iterations, force evaluations = 1725 3449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43926 | 0.43926 | 0.43926 | 0.0 | 62.62 Neigh | 0.12103 | 0.12103 | 0.12103 | 0.0 | 17.25 Comm | 0.038431 | 0.038431 | 0.038431 | 0.0 | 5.48 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.05 Modify | 0.0016634 | 0.0016634 | 0.0016634 | 0.0 | 0.24 Other | | 0.1007 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 491 Dangerous builds = 442 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755919 -235.20034 -235.20034 -211.7146 -175.24658 -181.27143 -278.62579 -235.20034 0 1756000 -235.20119 -235.20119 -9.1462318 -11.806317 -11.857544 -3.7748343 -235.20119 0 1756100 -235.20124 -235.20124 -4.315629 -1.667443 -1.6249695 -9.6544746 -235.20124 0 1756200 -235.20126 -235.20126 3.1195775 1.1290177 1.0975569 7.1321578 -235.20126 0 1756300 -235.20133 -235.20133 0.7133448 1.0022502 1.00845 0.12933413 -235.20133 0 1756400 -235.20136 -235.20136 0.55809434 0.72556557 0.70467023 0.24404722 -235.20136 0 1756500 -235.20136 -235.20136 -0.42372594 -0.72288576 -0.40842776 -0.13986432 -235.20136 0 1756600 -235.20137 -235.20137 0.23156666 0.16486877 0.33142153 0.19840967 -235.20137 0 1756700 -235.20137 -235.20137 0.054985518 -0.030592405 0.064924843 0.13062412 -235.20137 0 1756800 -235.20137 -235.20137 0.010384267 -0.0015440011 0.022167575 0.010529227 -235.20137 0 1756900 -235.20137 -235.20137 0.0065040383 0.021726003 -0.0032669593 0.0010530715 -235.20137 0 1757000 -235.20137 -235.20137 -0.0059686716 -0.0042267606 0.017024608 -0.030703863 -235.20137 0 1757080 -235.20137 -235.20137 0.0076210721 0.0010888994 0.012463615 0.0093107016 -235.20137 0 Loop time of 0.737271 on 1 procs for 1161 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200340962 -235.201366231 -235.201366231 Force two-norm initial, final = 0.810835 3.45051e-05 Force max component initial, final = 0.599152 2.67968e-05 Final line search alpha, max atom move = 1 2.67968e-05 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40691 | 0.40691 | 0.40691 | 0.0 | 55.19 Neigh | 0.201 | 0.201 | 0.201 | 0.0 | 27.26 Comm | 0.037722 | 0.037722 | 0.037722 | 0.0 | 5.12 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.15 Other | | 0.09033 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 772 Dangerous builds = 723 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757080 -235.19673 -235.19673 -247.85341 -200.05911 -213.60372 -329.8974 -235.19673 0 1757100 -235.19719 -235.19719 15.431074 26.237781 26.560084 -6.5046439 -235.19719 0 1757200 -235.19784 -235.19784 -13.969389 -12.562672 -12.529516 -16.815977 -235.19784 0 1757300 -235.19799 -235.19799 -2.2303362 -7.3479235 -7.5782942 8.2352089 -235.19799 0 1757400 -235.19806 -235.19806 2.4728244 5.0561281 5.1811018 -2.8187568 -235.19806 0 1757500 -235.19809 -235.19809 -5.6699136 -4.9785715 -4.9598222 -7.0713471 -235.19809 0 1757600 -235.19811 -235.19811 -1.9353951 -4.1887754 -4.2945357 2.6771259 -235.19811 0 1757700 -235.19812 -235.19812 2.5204015 3.6536267 3.7120861 0.19549167 -235.19812 0 1757800 -235.19818 -235.19818 0.60715189 -1.9530027 -2.0705131 5.8449714 -235.19818 0 1757900 -235.19824 -235.19824 1.6895737 2.0851996 1.4175485 1.5659729 -235.19824 0 1758000 -235.19824 -235.19824 -0.12249067 -0.13039126 -0.088079064 -0.14900168 -235.19824 0 1758100 -235.19824 -235.19824 -0.0056386197 -0.024831819 0.002985012 0.0049309479 -235.19824 0 1758200 -235.19824 -235.19824 0.028709616 0.022772201 0.076052795 -0.012696147 -235.19824 0 1758300 -235.19824 -235.19824 0.005935651 0.0021749067 0.0156656 -3.3553461e-05 -235.19824 0 1758400 -235.19824 -235.19824 0.0054058334 0.006494544 0.0059958917 0.0037270646 -235.19824 0 1758500 -235.19824 -235.19824 0.0033205479 0.022957421 -0.019376213 0.0063804356 -235.19824 0 1758600 -235.19824 -235.19824 0.00012512594 4.1327484e-05 0.00017800431 0.00015604602 -235.19824 0 1758700 -235.19824 -235.19824 3.8164141e-06 7.3027253e-06 -7.1741201e-07 4.8639289e-06 -235.19824 0 1758800 -235.19824 -235.19824 5.2103565e-09 -3.9158168e-08 3.2848712e-08 2.1940526e-08 -235.19824 0 1758835 -235.19824 -235.19824 -1.2991085e-08 1.0282289e-08 -2.3138972e-08 -2.6116572e-08 -235.19824 0 Loop time of 1.06557 on 1 procs for 1755 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196725069 -235.198242671 -235.198242671 Force two-norm initial, final = 0.951389 7.85357e-11 Force max component initial, final = 0.709221 5.61389e-11 Final line search alpha, max atom move = 1 5.61389e-11 Iterations, force evaluations = 1755 3510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4876 | 0.4876 | 0.4876 | 0.0 | 45.76 Neigh | 0.37362 | 0.37362 | 0.37362 | 0.0 | 35.06 Comm | 0.076286 | 0.076286 | 0.076286 | 0.0 | 7.16 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.03 Modify | 0.0017672 | 0.0017672 | 0.0017672 | 0.0 | 0.17 Other | | 0.1259 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1416 Dangerous builds = 1353 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758835 -235.19347 -235.19347 -263.85211 -205.32067 -228.85333 -357.38232 -235.19347 0 1758900 -235.19445 -235.19445 29.542537 22.016887 21.554292 45.056433 -235.19445 0 1759000 -235.19497 -235.19497 -20.301865 -27.153545 -27.876218 -5.8758305 -235.19497 0 1759100 -235.19536 -235.19536 -8.0569847 -5.7300142 -5.8348926 -12.606047 -235.19536 0 1759200 -235.19537 -235.19537 -0.84922859 -2.3642391 -2.5209308 2.3374841 -235.19537 0 1759300 -235.19539 -235.19539 1.9248086 1.3056699 1.5612298 2.9075262 -235.19539 0 1759400 -235.1954 -235.1954 -0.17227092 -0.3709993 -0.39663386 0.2508204 -235.1954 0 1759500 -235.1954 -235.1954 -0.068306658 -0.05178316 -0.054025116 -0.099111697 -235.1954 0 1759600 -235.1954 -235.1954 -0.073861237 -0.067879469 -0.069604157 -0.084100084 -235.1954 0 1759700 -235.1954 -235.1954 0.0012262176 5.3541385e-06 -0.00072636004 0.0043996588 -235.1954 0 1759800 -235.1954 -235.1954 0.014497401 0.013537394 0.013735983 0.016218824 -235.1954 0 1759900 -235.1954 -235.1954 -0.0052285938 -0.0064173633 -0.006659053 -0.0026093652 -235.1954 0 1759926 -235.1954 -235.1954 -0.0026803072 -0.00071553003 -0.009135967 0.0018105754 -235.1954 0 Loop time of 0.973403 on 1 procs for 1091 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193471382 -235.195396603 -235.195396603 Force two-norm initial, final = 1.01684 2.0272e-05 Force max component initial, final = 0.768068 1.963e-05 Final line search alpha, max atom move = 1 1.963e-05 Iterations, force evaluations = 1091 2181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53337 | 0.53337 | 0.53337 | 0.0 | 54.79 Neigh | 0.27922 | 0.27922 | 0.27922 | 0.0 | 28.68 Comm | 0.06345 | 0.06345 | 0.06345 | 0.0 | 6.52 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.10 Other | | 0.09614 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 676 Dangerous builds = 609 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759926 -235.19128 -235.19128 -260.88482 -190.96493 -226.72986 -364.95968 -235.19128 0 1760000 -235.1925 -235.1925 11.593705 22.52948 24.150522 -11.898885 -235.1925 0 1760100 -235.1931 -235.1931 -11.931924 -9.6049528 -9.4135858 -16.777234 -235.1931 0 1760200 -235.1933 -235.1933 -2.5984933 -8.4777003 -9.1506341 9.8328544 -235.1933 0 1760300 -235.19352 -235.19352 -14.047937 -19.645646 -20.348646 -2.1495184 -235.19352 0 1760400 -235.19367 -235.19367 0.20543101 1.1099487 0.83109942 -1.3247551 -235.19367 0 1760500 -235.1937 -235.1937 -1.0034657 -0.052991601 -3.5444546 0.58704921 -235.1937 0 1760600 -235.19371 -235.19371 -0.46995482 -0.93642489 -0.20642038 -0.26701917 -235.19371 0 1760700 -235.19371 -235.19371 0.0035025612 0.005707746 0.014649778 -0.0098498399 -235.19371 0 1760800 -235.19371 -235.19371 0.010157212 -0.0018954126 0.024004643 0.0083624069 -235.19371 0 1760900 -235.19371 -235.19371 0.014017465 0.031747009 -0.002511234 0.01281662 -235.19371 0 1761000 -235.19371 -235.19371 -0.0016332241 -0.0029369678 -0.0039911391 0.0020284346 -235.19371 0 1761100 -235.19371 -235.19371 0.00022762337 0.00070092473 -7.7543165e-05 5.9488557e-05 -235.19371 0 1761200 -235.19371 -235.19371 0.0042575581 0.0058624832 0.0030900092 0.0038201819 -235.19371 0 1761283 -235.19371 -235.19371 -0.004835153 -0.0038404989 -0.0077876904 -0.0028772699 -235.19371 0 Loop time of 1.32968 on 1 procs for 1357 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191278983 -235.19370982 -235.19370982 Force two-norm initial, final = 1.0141 2.00667e-05 Force max component initial, final = 0.784082 1.67261e-05 Final line search alpha, max atom move = 1 1.67261e-05 Iterations, force evaluations = 1357 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67295 | 0.67295 | 0.67295 | 0.0 | 50.61 Neigh | 0.35566 | 0.35566 | 0.35566 | 0.0 | 26.75 Comm | 0.072021 | 0.072021 | 0.072021 | 0.0 | 5.42 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.10 Other | | 0.2275 | | | 17.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 906 Dangerous builds = 857 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761283 -235.1961 -235.1961 -296.90092 -200.69529 -228.87231 -461.13515 -235.1961 0 1761300 -235.20079 -235.20079 -60.464903 -77.680554 -74.472381 -29.241773 -235.20079 0 1761400 -235.20222 -235.20222 3.1799765 4.4284243 4.580851 0.53065409 -235.20222 0 1761500 -235.20223 -235.20223 -4.6075955 -3.971292 -3.9603713 -5.8911232 -235.20223 0 1761600 -235.20225 -235.20225 -1.9119388 -3.879909 -4.0803726 2.2244653 -235.20225 0 1761700 -235.20226 -235.20226 2.4062463 3.5410512 3.6735867 0.0041008756 -235.20226 0 1761800 -235.20227 -235.20227 -3.9582104 -3.3613852 -3.3470166 -5.1662293 -235.20227 0 1761900 -235.20228 -235.20228 -1.7712268 -3.5421994 -3.7239894 1.9525085 -235.20228 0 1762000 -235.2023 -235.2023 2.4295389 3.3760297 3.4910532 0.42153361 -235.2023 0 1762100 -235.20231 -235.20231 -3.341473 -2.7748813 -2.7569137 -4.4926239 -235.20231 0 1762200 -235.20231 -235.20231 -1.4928811 -3.1097887 -3.2741978 1.9053431 -235.20231 0 1762300 -235.20232 -235.20232 2.5579351 3.3571285 3.4593979 0.85727903 -235.20232 0 1762400 -235.20233 -235.20233 -2.9478781 -2.3648719 -2.3412928 -4.1374696 -235.20233 0 1762500 -235.20234 -235.20234 -1.4095899 -2.870065 -3.0191642 1.6604596 -235.20234 0 1762600 -235.20235 -235.20235 2.7792313 3.4389103 3.5302897 1.3684938 -235.20235 0 1762700 -235.20235 -235.20235 -2.9059226 -2.4331949 -2.4196426 -3.8649305 -235.20235 0 1762800 -235.20252 -235.20252 -0.21336532 -0.32946329 -0.16525384 -0.14537882 -235.20252 0 1762900 -235.20253 -235.20253 0.31197913 0.32971295 0.29100958 0.31521486 -235.20253 0 1763000 -235.20253 -235.20253 0.092745168 0.11740443 -0.078627918 0.23945899 -235.20253 0 1763100 -235.20253 -235.20253 -0.12262491 -0.079993218 -0.20857745 -0.079304055 -235.20253 0 1763200 -235.20253 -235.20253 -0.021416966 -0.012926111 -0.028417632 -0.022907155 -235.20253 0 1763300 -235.20253 -235.20253 -0.034863063 -0.053285487 -0.028392849 -0.022910852 -235.20253 0 1763400 -235.20253 -235.20253 -0.0028918568 -0.026760582 -0.023957741 0.042042752 -235.20253 0 1763500 -235.20253 -235.20253 0.0063563829 0.0080414246 0.0052218964 0.0058058278 -235.20253 0 1763600 -235.20253 -235.20253 0.0041761107 0.0044576141 0.0055284212 0.0025422968 -235.20253 0 1763700 -235.20253 -235.20253 0.0019227261 0.0019504575 0.0029368102 0.00088091069 -235.20253 0 1763800 -235.20253 -235.20253 -0.0047982002 -0.0048538571 -0.0043674348 -0.0051733089 -235.20253 0 1763900 -235.20253 -235.20253 -0.002140155 -0.0014778393 -0.0016489422 -0.0032936834 -235.20253 0 1764000 -235.20253 -235.20253 -0.0059591538 -0.0070556821 -0.0039766579 -0.0068451213 -235.20253 0 1764100 -235.20253 -235.20253 -0.0012573645 0.00050135653 -0.0034620212 -0.00081142881 -235.20253 0 1764200 -235.20253 -235.20253 1.0378382e-05 -8.8052381e-05 0.00049394917 -0.00037476165 -235.20253 0 1764300 -235.20253 -235.20253 -5.5317211e-05 -4.6299849e-05 -6.3430635e-05 -5.622115e-05 -235.20253 0 1764400 -235.20253 -235.20253 -3.9492439e-07 9.9739259e-08 -3.2064519e-07 -9.6386724e-07 -235.20253 0 1764418 -235.20253 -235.20253 5.9416638e-07 1.5846485e-06 1.9052615e-07 7.3245046e-09 -235.20253 0 Loop time of 2.10105 on 1 procs for 3135 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196102052 -235.202528154 -235.202528154 Force two-norm initial, final = 1.19481 3.59842e-09 Force max component initial, final = 0.990332 3.40132e-09 Final line search alpha, max atom move = 1 3.40132e-09 Iterations, force evaluations = 3135 6268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0245 | 1.0245 | 1.0245 | 0.0 | 48.76 Neigh | 0.68014 | 0.68014 | 0.68014 | 0.0 | 32.37 Comm | 0.13811 | 0.13811 | 0.13811 | 0.0 | 6.57 Output | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.03 Modify | 0.0028961 | 0.0028961 | 0.0028961 | 0.0 | 0.14 Other | | 0.2548 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 2462 Dangerous builds = 2208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764418 -235.22178 -235.22178 -264.55738 -145.9762 -198.26394 -449.43199 -235.22178 0 1764500 -235.22599 -235.22599 -22.030096 -40.654445 -45.473451 20.037608 -235.22599 0 1764600 -235.22687 -235.22687 11.872297 19.609293 21.695343 -5.6877462 -235.22687 0 1764700 -235.22727 -235.22727 -19.61085 -17.160035 -16.835351 -24.837163 -235.22727 0 1764800 -235.22748 -235.22748 -7.4790272 -14.064525 -15.726717 7.35416 -235.22748 0 1764900 -235.22761 -235.22761 5.2267817 8.4695248 9.3476635 -2.1368432 -235.22761 0 1765000 -235.2277 -235.2277 -10.348965 -9.1350536 -8.9753997 -12.936443 -235.2277 0 1765100 -235.22777 -235.22777 -3.6965415 -7.4610411 -8.4099373 4.7813539 -235.22777 0 1765200 -235.22787 -235.22787 -3.9879743 -1.6020473 -1.0733569 -9.2885187 -235.22787 0 1765300 -235.2279 -235.2279 4.5849799 2.7252783 2.3451577 8.6845038 -235.2279 0 1765400 -235.22793 -235.22793 -6.4858257 -7.8539605 -8.2688427 -3.334674 -235.22793 0 1765500 -235.22795 -235.22795 -3.2073192 -1.2853639 -0.86083228 -7.4757615 -235.22795 0 1765600 -235.22797 -235.22797 3.8478825 2.462436 2.1840501 6.8971614 -235.22797 0 1765700 -235.22799 -235.22799 -5.2152756 -6.2599521 -6.580067 -2.8058076 -235.22799 0 1765800 -235.22801 -235.22801 -2.4885788 -0.84939982 -0.48437696 -6.1319597 -235.22801 0 1765900 -235.22802 -235.22802 3.1872535 1.9377297 1.6816302 5.9424006 -235.22802 0 1766000 -235.22804 -235.22804 -4.4029631 -5.2903915 -5.5619575 -2.3565405 -235.22804 0 1766100 -235.22805 -235.22805 -1.8979536 -0.49618074 -0.18109788 -5.0165821 -235.22805 0 1766200 -235.22806 -235.22806 2.816146 1.6857175 1.4524446 5.310276 -235.22806 0 1766300 -235.22807 -235.22807 -3.7303453 -4.5273588 -4.7682834 -1.8953937 -235.22807 0 1766400 -235.22808 -235.22808 -1.5007703 -0.25206752 0.031049348 -4.2812928 -235.22808 0 1766500 -235.22809 -235.22809 2.7965971 1.8222462 1.6257472 4.9417979 -235.22809 0 1766600 -235.2281 -235.2281 -3.0949711 -3.8405367 -4.0607097 -1.383667 -235.2281 0 1766700 -235.22811 -235.22811 -1.1872263 -0.0081481835 0.26215994 -3.8156905 -235.22811 0 1766800 -235.22811 -235.22811 2.5361533 1.6139817 1.4261397 4.5683384 -235.22811 0 1766900 -235.22812 -235.22812 -2.5569155 -3.2374068 -3.4348304 -0.99850925 -235.22812 0 1767000 -235.22813 -235.22813 -0.9124278 0.252483 0.52291533 -3.5126817 -235.22813 0 1767100 -235.22814 -235.22814 2.157941 1.2478491 1.0575143 4.1684595 -235.22814 0 1767200 -235.22814 -235.22814 -2.0713271 -2.6447015 -2.8099375 -0.75934222 -235.22814 0 1767300 -235.22829 -235.22829 3.1648785 4.5550067 3.8076099 1.1320189 -235.22829 0 1767400 -235.2283 -235.2283 -0.69750032 -1.0460351 -0.4000193 -0.64644654 -235.2283 0 1767500 -235.2283 -235.2283 0.015157828 0.043599511 -0.036402733 0.038276705 -235.2283 0 1767600 -235.2283 -235.2283 0.28903357 0.24170364 0.3499556 0.27544146 -235.2283 0 1767700 -235.2283 -235.2283 -0.012759138 -0.016098833 -0.015442414 -0.0067361667 -235.2283 0 1767800 -235.2283 -235.2283 -0.0073797542 -0.02662071 -0.016765109 0.021246556 -235.2283 0 1767854 -235.2283 -235.2283 -0.013933407 -0.013798014 -0.014829661 -0.013172545 -235.2283 0 Loop time of 2.70796 on 1 procs for 3436 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.221776645 -235.22829906 -235.22829906 Force two-norm initial, final = 1.10958 5.61364e-05 Force max component initial, final = 0.964692 3.18143e-05 Final line search alpha, max atom move = 1 3.18143e-05 Iterations, force evaluations = 3436 6872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95652 | 0.95652 | 0.95652 | 0.0 | 35.32 Neigh | 1.2716 | 1.2716 | 1.2716 | 0.0 | 46.96 Comm | 0.19944 | 0.19944 | 0.19944 | 0.0 | 7.36 Output | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.02 Modify | 0.0032065 | 0.0032065 | 0.0032065 | 0.0 | 0.12 Other | | 0.2766 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 4862 Dangerous builds = 4415 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767854 -235.26144 -235.26144 -257.21603 -122.79669 -187.97215 -460.87926 -235.26144 0 1767900 -235.26896 -235.26896 -15.568408 -15.645718 -22.69838 -8.3611254 -235.26896 0 1768000 -235.26901 -235.26901 -3.4826147 -1.6119348 -0.61508683 -8.2208226 -235.26901 0 1768100 -235.26904 -235.26904 4.0186727 2.3210398 1.4234519 8.3115264 -235.26904 0 1768200 -235.26906 -235.26906 -6.1270558 -7.2307821 -7.9732779 -3.1771076 -235.26906 0 1768300 -235.26909 -235.26909 -2.8169028 -1.2754131 -0.4407668 -6.7345285 -235.26909 0 1768400 -235.2691 -235.2691 3.556275 2.3121034 1.6636351 6.6930864 -235.2691 0 1768500 -235.26912 -235.26912 -5.068783 -5.9350517 -6.5223107 -2.7489866 -235.26912 0 1768600 -235.26914 -235.26914 -2.4250261 -1.0344621 -0.27689807 -5.963718 -235.26914 0 1768700 -235.26915 -235.26915 3.130528 2.0527057 1.4910691 5.8478092 -235.26915 0 1768800 -235.26917 -235.26917 -4.3975574 -5.1490868 -5.6588112 -2.3847741 -235.26917 0 1768900 -235.26918 -235.26918 -1.9314662 -0.71384955 -0.046004209 -5.0345448 -235.26918 0 1769000 -235.26919 -235.26919 2.8120212 1.823131 1.3059849 5.3069477 -235.26919 0 1769100 -235.2692 -235.2692 -3.8296386 -4.5080392 -4.9657742 -2.0151023 -235.2692 0 1769200 -235.26921 -235.26921 -1.5771812 -0.48001688 0.12527306 -4.3767998 -235.26921 0 1769300 -235.26922 -235.26922 2.7796825 1.9112911 1.4620883 4.9656681 -235.26922 0 1769400 -235.26923 -235.26923 -3.2466669 -3.8896581 -4.3169018 -1.5334409 -235.26923 0 1769500 -235.26924 -235.26924 -1.2904298 -0.25893807 0.31400469 -3.926356 -235.26924 0 1769600 -235.26925 -235.26925 2.584531 1.7711281 1.3493937 4.6330712 -235.26925 0 1769700 -235.26925 -235.26925 -2.7465003 -3.3433289 -3.735391 -1.1607811 -235.26925 0 1769800 -235.26926 -235.26926 -1.0348285 -0.026401889 0.53815167 -3.6162352 -235.26926 0 1769900 -235.26927 -235.26927 2.3315787 1.5464359 1.135847 4.3124533 -235.26927 0 1770000 -235.2694 -235.2694 1.2875011 -3.1470505 -5.0919083 12.101462 -235.2694 0 1770100 -235.26945 -235.26945 -0.78642309 -1.2842019 -0.9316229 -0.14344447 -235.26945 0 1770200 -235.26945 -235.26945 0.3345545 -0.34094799 -0.18862658 1.5332381 -235.26945 0 1770300 -235.26945 -235.26945 0.20525106 0.21852133 0.24738442 0.14984742 -235.26945 0 1770400 -235.26945 -235.26945 -0.016078236 -0.0086558379 -0.028332633 -0.011246238 -235.26945 0 1770500 -235.26945 -235.26945 -0.0073955792 -0.0073751516 -0.010765842 -0.0040457441 -235.26945 0 1770565 -235.26945 -235.26945 0.0027451612 0.0045382026 0.0045645811 -0.00086730023 -235.26945 0 Loop time of 1.89938 on 1 procs for 2711 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 = -235.261435165 -235.269449604 -235.269449604 Force two-norm initial, final = 1.11232 1.41917e-05 Force max component initial, final = 0.988756 9.78875e-06 Final line search alpha, max atom move = 1 9.78875e-06 Iterations, force evaluations = 2711 5422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73932 | 0.73932 | 0.73932 | 0.0 | 38.92 Neigh | 0.80606 | 0.80606 | 0.80606 | 0.0 | 42.44 Comm | 0.13701 | 0.13701 | 0.13701 | 0.0 | 7.21 Output | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.03 Modify | 0.0026529 | 0.0026529 | 0.0026529 | 0.0 | 0.14 Other | | 0.2138 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 3609 Dangerous builds = 3228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770565 -235.31373 -235.31373 -215.50053 -88.816785 -152.19664 -405.48816 -235.31373 0 1770600 -235.31884 -235.31884 -145.30723 -132.40304 -124.3795 -179.13916 -235.31884 0 1770700 -235.31921 -235.31921 -3.8405038 -3.4285884 -3.1337482 -4.9591748 -235.31921 0 1770800 -235.31922 -235.31922 -1.5237465 -2.6577867 -3.8005994 1.8871465 -235.31922 0 1770900 -235.31923 -235.31923 2.4789908 2.9940845 3.5650583 0.87782956 -235.31923 0 1771000 -235.31938 -235.31938 -2.43837 -0.52514118 -0.87762514 -5.9123435 -235.31938 0 1771100 -235.3194 -235.3194 -0.34474057 -0.29214892 -0.29119192 -0.45088087 -235.3194 0 1771200 -235.3194 -235.3194 0.33555846 1.2303436 -0.72401198 0.50034379 -235.3194 0 1771300 -235.31941 -235.31941 -0.039241887 -0.033922508 -0.08186725 -0.0019359045 -235.31941 0 1771400 -235.31941 -235.31941 0.032106407 0.029902445 0.049658351 0.016758423 -235.31941 0 1771500 -235.31941 -235.31941 0.029724902 0.040366213 0.021927064 0.026881429 -235.31941 0 1771600 -235.31941 -235.31941 0.067550193 0.091334922 0.034822936 0.076492722 -235.31941 0 1771700 -235.31941 -235.31941 0.020192307 0.016808257 0.028719558 0.015049104 -235.31941 0 1771800 -235.31941 -235.31941 0.00073690932 0.0012695709 -0.001912689 0.0028538461 -235.31941 0 1771900 -235.31941 -235.31941 0.0081431543 0.018907396 -0.012861459 0.018383526 -235.31941 0 1772000 -235.31941 -235.31941 0.00036423934 0.0010331167 0.00021032154 -0.00015072027 -235.31941 0 1772089 -235.31941 -235.31941 0.00018800229 0.00024208314 0.00015787544 0.0001640483 -235.31941 0 Loop time of 0.772267 on 1 procs for 1524 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.313726063 -235.319405481 -235.319405481 Force two-norm initial, final = 0.959892 1.00435e-06 Force max component initial, final = 0.869447 5.18633e-07 Final line search alpha, max atom move = 1 5.18633e-07 Iterations, force evaluations = 1524 3048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42934 | 0.42934 | 0.42934 | 0.0 | 55.59 Neigh | 0.19908 | 0.19908 | 0.19908 | 0.0 | 25.78 Comm | 0.039612 | 0.039612 | 0.039612 | 0.0 | 5.13 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.04 Modify | 0.0014901 | 0.0014901 | 0.0014901 | 0.0 | 0.19 Other | | 0.1025 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 694 Dangerous builds = 602 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772089 -235.36349 -235.36349 -160.80346 -61.054602 -98.467945 -322.88783 -235.36349 0 1772100 -235.36434 -235.36434 -67.295959 -59.894339 -55.065659 -86.927878 -235.36434 0 1772200 -235.36595 -235.36595 -16.466575 -26.613744 -39.207068 16.421087 -235.36595 0 1772300 -235.3664 -235.3664 8.7732272 11.54117 15.363231 -0.58472016 -235.3664 0 1772400 -235.36658 -235.36658 -12.942189 -11.921466 -11.113912 -15.791189 -235.36658 0 1772500 -235.36668 -235.36668 -5.1569238 -8.1742188 -12.125817 4.829265 -235.36668 0 1772600 -235.36674 -235.36674 3.7981516 4.9488299 6.5580296 -0.11240467 -235.36674 0 1772700 -235.36678 -235.36678 -6.9992054 -6.4609265 -6.0296524 -8.5070372 -235.36678 0 1772800 -235.36681 -235.36681 -3.5629465 -4.6252511 -6.0730374 0.0094489084 -235.36681 0 1772900 -235.367 -235.367 13.120903 12.012092 10.989475 16.361144 -235.367 0 1773000 -235.36705 -235.36705 0.53600091 0.13809711 0.16919867 1.3007069 -235.36705 0 1773100 -235.36706 -235.36706 5.2627772 5.1980736 5.3626391 5.2276189 -235.36706 0 1773200 -235.36707 -235.36707 0.00053830252 -0.018636805 -0.00067292257 0.020924636 -235.36707 0 1773300 -235.36707 -235.36707 0.01713003 0.011864732 0.024935107 0.01459025 -235.36707 0 1773400 -235.36707 -235.36707 0.0085806107 0.0088779081 0.0050250096 0.011838914 -235.36707 0 1773500 -235.36707 -235.36707 0.0010716365 -0.012567252 -0.0097611818 0.025543343 -235.36707 0 1773600 -235.36707 -235.36707 -0.008529875 -0.0062563783 -0.0061595532 -0.013173694 -235.36707 0 1773700 -235.36707 -235.36707 -0.00035809117 -0.00060212506 -0.0015154725 0.001043324 -235.36707 0 1773800 -235.36707 -235.36707 -2.9542205e-05 -2.9098206e-05 -3.5700224e-05 -2.3828187e-05 -235.36707 0 1773900 -235.36707 -235.36707 4.5496668e-06 8.6419247e-06 9.9045068e-06 -4.8974311e-06 -235.36707 0 1774000 -235.36707 -235.36707 -6.1514001e-08 -1.3667165e-07 -9.9680058e-08 5.1809708e-08 -235.36707 0 1774037 -235.36707 -235.36707 -1.0150271e-08 -7.1434059e-09 -2.7071828e-08 3.7644214e-09 -235.36707 0 Loop time of 1.25027 on 1 procs for 1948 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.36349433 -235.367067393 -235.367067393 Force two-norm initial, final = 0.745218 9.07284e-11 Force max component initial, final = 0.692039 5.80056e-11 Final line search alpha, max atom move = 1 5.80056e-11 Iterations, force evaluations = 1948 3895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56907 | 0.56907 | 0.56907 | 0.0 | 45.52 Neigh | 0.46448 | 0.46448 | 0.46448 | 0.0 | 37.15 Comm | 0.096965 | 0.096965 | 0.096965 | 0.0 | 7.76 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.03 Modify | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 0.15 Other | | 0.1176 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1454 Dangerous builds = 1280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774037 -235.40437 -235.40437 -142.41601 -99.453495 -49.0939 -278.70064 -235.40437 0 1774100 -235.40615 -235.40615 -20.36602 -34.306508 -47.64009 20.848538 -235.40615 0 1774200 -235.40686 -235.40686 9.8503477 13.640062 17.641079 -1.7300981 -235.40686 0 1774300 -235.40709 -235.40709 -14.162111 -13.021779 -12.213221 -17.251332 -235.40709 0 1774400 -235.40719 -235.40719 -6.2658074 -9.8397331 -13.745008 4.7873186 -235.40719 0 1774500 -235.40725 -235.40725 3.5191635 4.7613346 6.1788798 -0.38272399 -235.40725 0 1774600 -235.40729 -235.40729 -6.7473539 -6.2257634 -5.8344179 -8.1818805 -235.40729 0 1774700 -235.40732 -235.40732 -2.8504741 -4.6956259 -6.7369371 2.8811408 -235.40732 0 1774800 -235.40749 -235.40749 17.042302 24.732025 34.279262 -7.8843805 -235.40749 0 1774900 -235.40753 -235.40753 -0.9322548 -0.72110896 -0.85046485 -1.2251906 -235.40753 0 1775000 -235.40753 -235.40753 -0.13960939 -0.52246908 0.29748069 -0.19383977 -235.40753 0 1775100 -235.40753 -235.40753 0.0061194362 -0.003800405 0.015113778 0.007044935 -235.40753 0 1775200 -235.40753 -235.40753 0.0027679839 0.0064808376 0.0017759426 4.7171501e-05 -235.40753 0 1775223 -235.40753 -235.40753 -0.00072951343 -0.0018492028 0.00052085801 -0.00086019551 -235.40753 0 Loop time of 0.758878 on 1 procs for 1186 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 = -235.404365789 -235.407534591 -235.407534591 Force two-norm initial, final = 0.652832 6.35939e-06 Force max component initial, final = 0.597147 3.96092e-06 Final line search alpha, max atom move = 1 3.96092e-06 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32648 | 0.32648 | 0.32648 | 0.0 | 43.02 Neigh | 0.3051 | 0.3051 | 0.3051 | 0.0 | 40.20 Comm | 0.04957 | 0.04957 | 0.04957 | 0.0 | 6.53 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.03 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.16 Other | | 0.0763 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1306 Dangerous builds = 1157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775223 -235.43685 -235.43685 -89.021434 -64.482583 5.7025799 -208.2843 -235.43685 0 1775300 -235.43908 -235.43908 6.7284225 4.3155297 2.5308153 13.338923 -235.43908 0 1775400 -235.43913 -235.43913 -8.3711282 -9.7999468 -11.035926 -4.2775115 -235.43913 0 1775500 -235.43916 -235.43916 -3.2664207 -1.7369375 -0.56987627 -7.4924484 -235.43916 0 1775600 -235.43928 -235.43928 -1.6728523 -1.9232572 -2.1588873 -0.93641255 -235.43928 0 1775700 -235.43934 -235.43934 -1.7609224 -0.47231163 -0.49784745 -4.3126082 -235.43934 0 1775800 -235.43934 -235.43934 -0.041412733 -0.031913386 -0.031409544 -0.06091527 -235.43934 0 1775900 -235.43934 -235.43934 -0.041084914 -0.085994771 0.044117351 -0.08137732 -235.43934 0 1776000 -235.43934 -235.43934 0.032872395 -0.025137458 0.016412464 0.10734218 -235.43934 0 1776100 -235.43934 -235.43934 0.0018147796 -0.0054089705 -0.0011099004 0.01196321 -235.43934 0 1776200 -235.43934 -235.43934 0.0050932187 -0.0043555368 0.009416308 0.010218885 -235.43934 0 1776300 -235.43934 -235.43934 -0.00057180954 5.2315632e-05 0.0046133065 -0.0063810507 -235.43934 0 1776400 -235.43934 -235.43934 -0.00015055552 -0.00085296181 0.00077133499 -0.00037003974 -235.43934 0 1776500 -235.43934 -235.43934 -0.0043459026 -0.0045637267 -0.0040563503 -0.0044176307 -235.43934 0 1776600 -235.43934 -235.43934 -0.00028430166 0.00022594494 -0.0014205264 0.00034167648 -235.43934 0 1776638 -235.43934 -235.43934 0.00049422808 8.1930249e-05 0.00087387766 0.00052687632 -235.43934 0 Loop time of 0.793177 on 1 procs for 1415 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.436854748 -235.439343152 -235.439343152 Force two-norm initial, final = 0.477753 2.5877e-06 Force max component initial, final = 0.446149 1.87079e-06 Final line search alpha, max atom move = 1 1.87079e-06 Iterations, force evaluations = 1415 2830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42998 | 0.42998 | 0.42998 | 0.0 | 54.21 Neigh | 0.22361 | 0.22361 | 0.22361 | 0.0 | 28.19 Comm | 0.051099 | 0.051099 | 0.051099 | 0.0 | 6.44 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.03 Modify | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 0.17 Other | | 0.08688 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 699 Dangerous builds = 610 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776638 -235.45938 -235.45938 -45.137124 -37.236603 37.409047 -135.58382 -235.45938 0 1776700 -235.46076 -235.46076 -3.607489 -4.3283295 -4.6858716 -1.8082659 -235.46076 0 1776800 -235.46084 -235.46084 -0.49599889 -0.37782991 -0.36869353 -0.74147323 -235.46084 0 1776900 -235.46085 -235.46085 -0.22368398 -0.24086541 -0.1115335 -0.31865302 -235.46085 0 1777000 -235.46085 -235.46085 0.56515982 0.90657513 0.43832118 0.35058314 -235.46085 0 1777100 -235.46085 -235.46085 0.035150116 0.024331048 0.040242606 0.040876695 -235.46085 0 1777200 -235.46085 -235.46085 0.00054880921 0.00068168422 0.005732805 -0.0047680616 -235.46085 0 1777300 -235.46085 -235.46085 -9.0244853e-07 -0.00011552505 9.6011272e-05 1.6806437e-05 -235.46085 0 1777345 -235.46085 -235.46085 5.6647617e-06 5.9643749e-06 5.6165204e-06 5.4133897e-06 -235.46085 0 Loop time of 0.283226 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 = -235.45938347 -235.460848654 -235.460848654 Force two-norm initial, final = 0.320614 4.63632e-08 Force max component initial, final = 0.290376 1.2773e-08 Final line search alpha, max atom move = 0.5 6.38648e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17779 | 0.17779 | 0.17779 | 0.0 | 62.77 Neigh | 0.049128 | 0.049128 | 0.049128 | 0.0 | 17.35 Comm | 0.015715 | 0.015715 | 0.015715 | 0.0 | 5.55 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.05 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.23 Other | | 0.03979 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 223 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777345 -235.4698 -235.4698 1.5158512 -16.814845 55.146993 -33.784594 -235.4698 0 1777400 -235.46992 -235.46992 -12.510581 -15.504753 -15.877717 -6.1492745 -235.46992 0 1777500 -235.46998 -235.46998 -3.8787964 -1.6999251 -1.4400882 -8.4963759 -235.46998 0 1777600 -235.47001 -235.47001 0.60854518 2.708024 -0.45344949 -0.42893897 -235.47001 0 1777700 -235.47001 -235.47001 0.037788111 0.018834343 0.057545005 0.036984985 -235.47001 0 1777800 -235.47001 -235.47001 0.015401645 0.023371318 -0.00080469224 0.02363831 -235.47001 0 1777900 -235.47001 -235.47001 0.021024843 0.025742601 0.020875441 0.016456487 -235.47001 0 1778000 -235.47001 -235.47001 0.0034978259 0.00039503463 0.011017375 -0.00091893213 -235.47001 0 1778100 -235.47001 -235.47001 -0.00147918 -0.00034145607 -0.0040264765 -6.9607544e-05 -235.47001 0 1778200 -235.47001 -235.47001 -0.0010062341 0.0018573836 0.0016766398 -0.0065527257 -235.47001 0 1778300 -235.47001 -235.47001 -0.0017633674 -0.001637486 -0.0016506188 -0.0020019974 -235.47001 0 1778400 -235.47001 -235.47001 0.00043344331 0.0030775093 -0.0032107457 0.0014335663 -235.47001 0 1778500 -235.47001 -235.47001 -2.3038906e-06 -2.5889367e-06 -2.9953133e-06 -1.3274219e-06 -235.47001 0 1778600 -235.47001 -235.47001 5.2618617e-08 5.3937222e-08 5.7167875e-08 4.6750754e-08 -235.47001 0 1778623 -235.47001 -235.47001 7.9726004e-10 1.4423848e-09 8.9224397e-10 5.7151367e-11 -235.47001 0 Loop time of 0.498733 on 1 procs for 1278 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 = -235.469802954 -235.470006494 -235.470006494 Force two-norm initial, final = 0.145669 5.42287e-12 Force max component initial, final = 0.118097 3.08944e-12 Final line search alpha, max atom move = 1 3.08944e-12 Iterations, force evaluations = 1278 2553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31306 | 0.31306 | 0.31306 | 0.0 | 62.77 Neigh | 0.085637 | 0.085637 | 0.085637 | 0.0 | 17.17 Comm | 0.027985 | 0.027985 | 0.027985 | 0.0 | 5.61 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.05 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.24 Other | | 0.0706 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 392 Dangerous builds = 374 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778623 -235.46834 -235.46834 45.047286 4.0445168 58.208897 72.888445 -235.46834 0 1778700 -235.46853 -235.46853 -5.9724371 -2.0242795 -2.4658943 -13.427137 -235.46853 0 1778800 -235.46858 -235.46858 4.387195 2.3721967 2.5769608 8.2124276 -235.46858 0 1778900 -235.4686 -235.4686 -4.6539582 -5.6560994 -5.5489323 -2.7568429 -235.4686 0 1779000 -235.46861 -235.46861 -1.3055765 0.056380132 -0.089057167 -3.8840525 -235.46861 0 1779100 -235.46862 -235.46862 2.2369684 1.430151 1.5118006 3.7689536 -235.46862 0 1779200 -235.46865 -235.46865 -0.33017322 -0.52395853 -0.13280672 -0.33375441 -235.46865 0 1779300 -235.46865 -235.46865 -0.51478243 -0.58778773 -0.40639182 -0.55016773 -235.46865 0 1779400 -235.46865 -235.46865 -0.00098453903 -0.0047137157 0.00027370631 0.0014863923 -235.46865 0 1779500 -235.46865 -235.46865 1.0482345e-05 3.9384172e-06 -0.00018779958 0.0002153082 -235.46865 0 1779600 -235.46865 -235.46865 3.1690485e-05 3.3794765e-05 1.3679024e-05 4.7597665e-05 -235.46865 0 1779697 -235.46865 -235.46865 -3.408103e-08 -1.2424996e-07 -4.3606469e-08 6.5613343e-08 -235.46865 0 Loop time of 0.785246 on 1 procs for 1074 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.46834465 -235.468654728 -235.468654728 Force two-norm initial, final = 0.202172 5.16864e-10 Force max component initial, final = 0.156092 2.66178e-10 Final line search alpha, max atom move = 0.5 1.33089e-10 Iterations, force evaluations = 1074 2145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33078 | 0.33078 | 0.33078 | 0.0 | 42.12 Neigh | 0.29975 | 0.29975 | 0.29975 | 0.0 | 38.17 Comm | 0.045357 | 0.045357 | 0.045357 | 0.0 | 5.78 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.14 Other | | 0.1081 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 880 Dangerous builds = 788 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779697 -235.46197 -235.46197 61.802031 13.170572 48.327792 123.90773 -235.46197 0 1779700 -235.46209 -235.46209 -122.61911 -100.68773 -134.55734 -132.61226 -235.46209 0 1779800 -235.46281 -235.46281 -12.980089 -16.271007 -15.673494 -6.9957678 -235.46281 0 1779900 -235.46288 -235.46288 -4.2992801 -1.2809163 -1.8193235 -9.7976007 -235.46288 0 1780000 -235.46291 -235.46291 3.9650493 2.1248493 2.4357694 7.3345291 -235.46291 0 1780100 -235.46293 -235.46293 -4.7193463 -5.8189605 -5.624873 -2.7142054 -235.46293 0 1780200 -235.46294 -235.46294 -1.6393315 -0.088704279 -0.35555254 -4.4737376 -235.46294 0 1780300 -235.46295 -235.46295 2.6574598 1.6060713 1.7813442 4.5849638 -235.46295 0 1780400 -235.46296 -235.46296 -2.242018 -2.9508904 -2.8272244 -0.94793931 -235.46296 0 1780500 -235.46301 -235.46301 -0.29805728 -0.64722354 -0.12284377 -0.12410452 -235.46301 0 1780600 -235.46302 -235.46302 -0.013664742 0.031503701 -0.02569624 -0.046801686 -235.46302 0 1780700 -235.46302 -235.46302 -0.035595034 -0.052710644 0.013942821 -0.06801728 -235.46302 0 1780800 -235.46302 -235.46302 -0.10273939 -0.015021516 -0.11546961 -0.17772703 -235.46302 0 1780900 -235.46302 -235.46302 0.0078652655 0.0058264324 0.0059442713 0.011825093 -235.46302 0 1781000 -235.46302 -235.46302 0.0068484005 0.0090457871 -0.00085988274 0.012359297 -235.46302 0 1781100 -235.46302 -235.46302 0.020165089 0.041550848 0.016681021 0.0022633972 -235.46302 0 1781200 -235.46302 -235.46302 -0.028101864 -0.035413437 -0.021057811 -0.027834344 -235.46302 0 1781300 -235.46302 -235.46302 -0.0010340428 0.00052188065 -0.0019411921 -0.0016828171 -235.46302 0 1781326 -235.46302 -235.46302 -0.0031394876 -0.00086428822 -0.0033746604 -0.0051795142 -235.46302 0 Loop time of 0.831071 on 1 procs for 1629 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 = -235.46197046 -235.463020328 -235.463020328 Force two-norm initial, final = 0.292564 1.45122e-05 Force max component initial, final = 0.26538 1.10907e-05 Final line search alpha, max atom move = 1 1.10907e-05 Iterations, force evaluations = 1629 3258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40504 | 0.40504 | 0.40504 | 0.0 | 48.74 Neigh | 0.28028 | 0.28028 | 0.28028 | 0.0 | 33.72 Comm | 0.052041 | 0.052041 | 0.052041 | 0.0 | 6.26 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.03 Modify | 0.001467 | 0.001467 | 0.001467 | 0.0 | 0.18 Other | | 0.09196 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1321 Dangerous builds = 1173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781326 -235.45316 -235.45316 19.887536 -30.863933 23.59722 66.92932 -235.45316 0 1781400 -235.45344 -235.45344 6.804737 2.8647076 3.7992859 13.750217 -235.45344 0 1781500 -235.45349 -235.45349 -6.0991323 -7.7015806 -7.293816 -3.3020004 -235.45349 0 1781600 -235.4535 -235.4535 -1.3906064 0.094217208 -0.25906143 -4.0069751 -235.4535 0 1781700 -235.45352 -235.45352 1.3849415 1.5776309 1.5609433 1.0162503 -235.45352 0 1781800 -235.45353 -235.45353 0.024558358 -0.10765214 0.045309072 0.13601814 -235.45353 0 1781900 -235.45353 -235.45353 0.035357894 0.060035269 -0.037593584 0.083631996 -235.45353 0 1782000 -235.45353 -235.45353 0.02995307 0.00020254098 0.017499709 0.07215696 -235.45353 0 1782100 -235.45353 -235.45353 0.021509363 0.029800379 0.0050087062 0.029719004 -235.45353 0 1782200 -235.45353 -235.45353 0.0096348833 0.014606834 0.011456154 0.0028416622 -235.45353 0 1782255 -235.45353 -235.45353 -0.0088747256 -0.0049120391 -0.010754205 -0.010957932 -235.45353 0 Loop time of 0.560313 on 1 procs for 929 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.453161565 -235.45352942 -235.45352942 Force two-norm initial, final = 0.170359 4.40804e-05 Force max component initial, final = 0.143366 2.34676e-05 Final line search alpha, max atom move = 1 2.34676e-05 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29225 | 0.29225 | 0.29225 | 0.0 | 52.16 Neigh | 0.13655 | 0.13655 | 0.13655 | 0.0 | 24.37 Comm | 0.043783 | 0.043783 | 0.043783 | 0.0 | 7.81 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.16 Other | | 0.08665 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 625 Dangerous builds = 554 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782255 -235.43684 -235.43684 -32.206341 -90.892458 -1.6665012 -4.0600648 -235.43684 0 1782300 -235.4369 -235.4369 -5.6245649 -4.8994656 -5.1165875 -6.8576416 -235.4369 0 1782400 -235.43691 -235.43691 -1.1288777 -2.8265437 -2.2105003 1.6504109 -235.43691 0 1782500 -235.43691 -235.43691 -0.017024577 -0.010432101 -0.01845874 -0.022182891 -235.43691 0 1782600 -235.43691 -235.43691 0.00012692586 0.001175952 -2.0889031e-05 -0.00077428536 -235.43691 0 1782650 -235.43691 -235.43691 -0.0010418535 -0.0013889975 -0.0011683631 -0.00056819991 -235.43691 0 Loop time of 0.20491 on 1 procs for 395 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 = -235.436837503 -235.436913301 -235.436913301 Force two-norm initial, final = 0.195395 4.14556e-06 Force max component initial, final = 0.194703 2.97656e-06 Final line search alpha, max atom move = 1 2.97656e-06 Iterations, force evaluations = 395 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10426 | 0.10426 | 0.10426 | 0.0 | 50.88 Neigh | 0.062921 | 0.062921 | 0.062921 | 0.0 | 30.71 Comm | 0.012627 | 0.012627 | 0.012627 | 0.0 | 6.16 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.20 Other | | 0.02462 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 278 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782650 -235.41155 -235.41155 -58.126901 -124.73298 -16.658469 -32.989249 -235.41155 0 1782700 -235.41164 -235.41164 -0.13517466 0.095595976 -0.077931351 -0.42318859 -235.41164 0 1782800 -235.41164 -235.41164 -0.058686247 -0.047879636 -0.14969366 0.021514559 -235.41164 0 1782900 -235.41164 -235.41164 0.014739732 -0.006631647 0.0048413843 0.046009459 -235.41164 0 1783000 -235.41164 -235.41164 0.00028586211 0.0050196098 0.0032969211 -0.0074589446 -235.41164 0 1783001 -235.41164 -235.41164 -0.0022124702 -0.0026082666 -0.0022983789 -0.0017307652 -235.41164 0 Loop time of 0.125697 on 1 procs for 351 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 = -235.411550544 -235.411641366 -235.411641366 Force two-norm initial, final = 0.278784 1.02136e-05 Force max component initial, final = 0.267173 5.58924e-06 Final line search alpha, max atom move = 1 5.58924e-06 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089301 | 0.089301 | 0.089301 | 0.0 | 71.04 Neigh | 0.0089066 | 0.0089066 | 0.0089066 | 0.0 | 7.09 Comm | 0.0065644 | 0.0065644 | 0.0065644 | 0.0 | 5.22 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.07 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.27 Other | | 0.02051 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783001 -235.37919 -235.37919 -50.366175 -114.77669 -23.69425 -12.627582 -235.37919 0 1783100 -235.3793 -235.3793 -2.4541204 0.023009658 -1.3937824 -5.9915885 -235.3793 0 1783200 -235.37931 -235.37931 2.5532635 1.4287815 2.0453329 4.1856761 -235.37931 0 1783300 -235.37931 -235.37931 0.11031728 0.11026377 0.10590683 0.11478124 -235.37931 0 1783400 -235.37931 -235.37931 0.00045763268 -0.0022292068 0.0026452154 0.00095688944 -235.37931 0 1783500 -235.37931 -235.37931 -0.0090541266 -0.0074234323 -0.014015547 -0.0057234001 -235.37931 0 1783584 -235.37931 -235.37931 -7.4631602e-05 -9.3637274e-05 0.00044216291 -0.00057242045 -235.37931 0 Loop time of 0.423261 on 1 procs for 583 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.379187995 -235.379311941 -235.379311941 Force two-norm initial, final = 0.253277 1.70404e-06 Force max component initial, final = 0.245817 1.22561e-06 Final line search alpha, max atom move = 1 1.22561e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20999 | 0.20999 | 0.20999 | 0.0 | 49.61 Neigh | 0.11889 | 0.11889 | 0.11889 | 0.0 | 28.09 Comm | 0.030202 | 0.030202 | 0.030202 | 0.0 | 7.14 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.13 Other | | 0.06353 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 380 Dangerous builds = 338 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783584 -235.34584 -235.34584 -8.5930577 -51.992592 -26.125658 52.339077 -235.34584 0 1783600 -235.34597 -235.34597 10.663435 20.231562 14.071395 -2.3126528 -235.34597 0 1783700 -235.34626 -235.34626 -13.822056 -11.825369 -13.008486 -16.632312 -235.34626 0 1783800 -235.34634 -235.34634 -4.401141 -9.8682032 -6.4958544 3.1606345 -235.34634 0 1783900 -235.34636 -235.34636 2.1500619 3.7970816 2.7522477 -0.099143591 -235.34636 0 1784000 -235.3464 -235.3464 0.56500577 1.8019526 0.27742968 -0.38436495 -235.3464 0 1784100 -235.3464 -235.3464 0.28809755 0.29978773 0.27671683 0.2877881 -235.3464 0 1784200 -235.3464 -235.3464 0.36527739 0.3765476 0.38897454 0.33031002 -235.3464 0 1784300 -235.3464 -235.3464 0.0036421196 0.003721921 0.0033502912 0.0038541464 -235.3464 0 1784400 -235.3464 -235.3464 3.1311706e-05 -0.00014235502 0.00025438098 -1.8090842e-05 -235.3464 0 1784500 -235.3464 -235.3464 1.0073592e-06 3.2237904e-06 -1.8237843e-07 -1.9334526e-08 -235.3464 0 1784600 -235.3464 -235.3464 -3.8454057e-09 1.646595e-09 1.5873079e-08 -2.9055891e-08 -235.3464 0 1784639 -235.3464 -235.3464 1.8073935e-10 2.3501263e-09 -6.8483598e-10 -1.1230723e-09 -235.3464 0 Loop time of 0.508919 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 = energy tolerance Energy initial, next-to-last, final = -235.345836966 -235.346401597 -235.346401597 Force two-norm initial, final = 0.174911 6.72249e-12 Force max component initial, final = 0.112083 5.0334e-12 Final line search alpha, max atom move = 1 5.0334e-12 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27136 | 0.27136 | 0.27136 | 0.0 | 53.32 Neigh | 0.14324 | 0.14324 | 0.14324 | 0.0 | 28.15 Comm | 0.030758 | 0.030758 | 0.030758 | 0.0 | 6.04 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.04 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.20 Other | | 0.06235 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 634 Dangerous builds = 561 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784639 -235.32287 -235.32287 71.072982 72.501985 -8.9242139 149.64117 -235.32287 0 1784700 -235.3241 -235.3241 20.290499 2.6457963 12.477613 45.748087 -235.3241 0 1784800 -235.32462 -235.32462 -22.582624 -30.037132 -26.029484 -11.681255 -235.32462 0 1784900 -235.32482 -235.32482 -5.7834908 0.039218245 -3.1953618 -14.194329 -235.32482 0 1785000 -235.32494 -235.32494 -8.7376794 -18.222836 -13.2105 5.2202979 -235.32494 0 1785100 -235.32499 -235.32499 3.7766649 6.2110144 4.8934496 0.22553073 -235.32499 0 1785200 -235.32503 -235.32503 -6.6719659 -5.7871607 -6.2712805 -7.9574565 -235.32503 0 1785300 -235.32506 -235.32506 -2.9893176 -6.8321108 -4.8288041 2.692962 -235.32506 0 1785400 -235.32521 -235.32521 -4.2632682 -5.4041332 -4.7895302 -2.5961411 -235.32521 0 1785500 -235.32524 -235.32524 2.3282874 2.1313603 2.1244967 2.7290052 -235.32524 0 1785600 -235.32525 -235.32525 -0.68480018 -1.7999186 0.13207799 -0.38655991 -235.32525 0 1785700 -235.32525 -235.32525 -0.03212806 -0.0024904127 -0.055632253 -0.038261515 -235.32525 0 1785800 -235.32525 -235.32525 -0.061139334 -0.020773651 0.0035063909 -0.16615074 -235.32525 0 1785900 -235.32525 -235.32525 -0.017361029 -0.0023785322 -0.033131537 -0.016573019 -235.32525 0 1786000 -235.32525 -235.32525 -0.0039032532 0.0018823475 -0.010458802 -0.0031333053 -235.32525 0 1786100 -235.32525 -235.32525 -0.0013373193 -0.002370348 0.014747517 -0.016389127 -235.32525 0 1786166 -235.32525 -235.32525 0.0074883983 0.0051909658 0.0085392719 0.0087349571 -235.32525 0 Loop time of 0.966403 on 1 procs for 1527 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322866612 -235.325249437 -235.325249437 Force two-norm initial, final = 0.367071 2.87114e-05 Force max component initial, final = 0.320459 1.87024e-05 Final line search alpha, max atom move = 1 1.87024e-05 Iterations, force evaluations = 1527 3054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50577 | 0.50577 | 0.50577 | 0.0 | 52.33 Neigh | 0.29268 | 0.29268 | 0.29268 | 0.0 | 30.29 Comm | 0.053245 | 0.053245 | 0.053245 | 0.0 | 5.51 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.03 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.16 Other | | 0.1129 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1320 Dangerous builds = 1164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786166 -235.32012 -235.32012 63.427992 86.464456 -7.9918225 111.81134 -235.32012 0 1786200 -235.32096 -235.32096 -10.960824 -10.210239 -10.44724 -12.224992 -235.32096 0 1786300 -235.32101 -235.32101 -3.9201348 -8.3622388 -6.9276525 3.5294869 -235.32101 0 1786400 -235.32104 -235.32104 2.5397333 4.4004039 3.7935229 -0.5747268 -235.32104 0 1786500 -235.32106 -235.32106 -4.7159458 -4.0186149 -4.2334823 -5.8957401 -235.32106 0 1786600 -235.32108 -235.32108 -1.8196459 -4.0312971 -3.328532 1.9008913 -235.32108 0 1786700 -235.32109 -235.32109 2.3643299 3.405624 3.069868 0.61749777 -235.32109 0 1786800 -235.32109 -235.32109 -2.7065019 -1.9962218 -2.2150744 -3.9082094 -235.32109 0 1786900 -235.3211 -235.3211 -1.2468541 -2.7588264 -2.2817237 1.2999877 -235.3211 0 1787000 -235.32114 -235.32114 -16.608997 -13.994013 -16.927101 -18.905878 -235.32114 0 1787100 -235.32116 -235.32116 -2.4550202 -4.4075987 -1.0385521 -1.9189099 -235.32116 0 1787200 -235.32116 -235.32116 0.7885351 0.71482304 0.84337401 0.80740826 -235.32116 0 1787300 -235.32116 -235.32116 -0.027192556 -0.033420502 -0.078438908 0.030281741 -235.32116 0 1787400 -235.32116 -235.32116 0.0084824557 0.0071591212 0.0061383963 0.01214985 -235.32116 0 Loop time of 1.49146 on 1 procs for 1234 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.32011568 -235.321159349 -235.321159349 Force two-norm initial, final = 0.309368 3.64981e-05 Force max component initial, final = 0.239513 2.60243e-05 Final line search alpha, max atom move = 1 2.60243e-05 Iterations, force evaluations = 1234 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59862 | 0.59862 | 0.59862 | 0.0 | 40.14 Neigh | 0.64215 | 0.64215 | 0.64215 | 0.0 | 43.06 Comm | 0.10777 | 0.10777 | 0.10777 | 0.0 | 7.23 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.08 Other | | 0.1415 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1390 Dangerous builds = 1235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787400 -235.32229 -235.32229 -18.358396 -25.08618 4.8538759 -34.842882 -235.32229 0 1787500 -235.32243 -235.32243 -0.77129354 -0.68443864 -0.77779335 -0.85164863 -235.32243 0 1787600 -235.32243 -235.32243 -0.63194101 -0.63724587 -0.56532324 -0.69325392 -235.32243 0 1787700 -235.32243 -235.32243 0.057148587 0.074416523 0.056833851 0.040195386 -235.32243 0 1787800 -235.32243 -235.32243 -0.010875501 -0.016195379 -0.015862328 -0.00056879485 -235.32243 0 1787900 -235.32243 -235.32243 0.035148628 0.022005277 0.025965678 0.057474928 -235.32243 0 1788000 -235.32243 -235.32243 1.5420723e-05 0.0015289995 0.00070487276 -0.0021876101 -235.32243 0 1788078 -235.32243 -235.32243 0.0044870393 0.0043136432 0.0042645177 0.004882957 -235.32243 0 Loop time of 0.457743 on 1 procs for 678 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322289085 -235.322430098 -235.322430098 Force two-norm initial, final = 0.0946991 1.66912e-05 Force max component initial, final = 0.074651 1.04621e-05 Final line search alpha, max atom move = 1 1.04621e-05 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35892 | 0.35892 | 0.35892 | 0.0 | 78.41 Neigh | 0.013309 | 0.013309 | 0.013309 | 0.0 | 2.91 Comm | 0.012006 | 0.012006 | 0.012006 | 0.0 | 2.62 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.14 Other | | 0.07275 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 60 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788078 -235.33448 -235.33448 -77.479709 -97.962819 18.322588 -152.79889 -235.33448 0 1788100 -235.336 -235.336 -32.182707 -45.293409 -35.915605 -15.339109 -235.336 0 1788200 -235.33648 -235.33648 -9.5642796 -0.42679257 -5.4253343 -22.840712 -235.33648 0 1788300 -235.33669 -235.33669 9.0118051 1.5215641 5.8264258 19.687425 -235.33669 0 1788400 -235.33681 -235.33681 -12.197548 -16.420713 -13.871353 -6.3005766 -235.33681 0 1788500 -235.33687 -235.33687 -3.9449098 -0.050346556 -2.2677866 -9.5165962 -235.33687 0 1788600 -235.33692 -235.33692 4.4770653 0.65728476 2.8805335 9.8933775 -235.33692 0 1788700 -235.33695 -235.33695 -6.9846845 -9.4142703 -7.9386679 -3.6011155 -235.33695 0 1788800 -235.33698 -235.33698 -2.4707199 -0.0072666236 -1.4313823 -5.9735108 -235.33698 0 1788900 -235.337 -235.337 3.328219 1.0153344 2.3648634 6.6044591 -235.337 0 1789000 -235.33701 -235.33701 -4.7057265 -6.2350406 -5.3015306 -2.5806084 -235.33701 0 1789100 -235.33703 -235.33703 -1.9291946 0.12803533 -1.0706972 -4.844922 -235.33703 0 1789200 -235.33704 -235.33704 2.8123912 1.1794341 2.1321023 5.1256374 -235.33704 0 1789300 -235.33705 -235.33705 -3.3671487 -4.6152035 -3.8549287 -1.6313139 -235.33705 0 1789400 -235.33705 -235.33705 -1.2592003 0.4904573 -0.53496244 -3.7330957 -235.33705 0 1789500 -235.33706 -235.33706 3.2215364 1.9733518 2.6967305 4.9945268 -235.33706 0 1789600 -235.33717 -235.33717 -5.5349113 -5.7864791 -5.6022493 -5.2160057 -235.33717 0 1789700 -235.33718 -235.33718 -1.5885017 -1.8945023 -3.1732478 0.30224481 -235.33718 0 1789800 -235.33718 -235.33718 -0.19425248 -0.126651 -0.58101898 0.12491255 -235.33718 0 1789900 -235.33718 -235.33718 0.38154689 0.070488094 0.74886425 0.32528833 -235.33718 0 1790000 -235.33718 -235.33718 0.0079783178 0.020960737 0.017336134 -0.014361918 -235.33718 0 1790089 -235.33718 -235.33718 -0.008064263 -0.0060059824 -0.0054023426 -0.012784464 -235.33718 0 Loop time of 1.87366 on 1 procs for 2011 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334479388 -235.337183947 -235.337183947 Force two-norm initial, final = 0.400317 3.37931e-05 Force max component initial, final = 0.327348 2.73934e-05 Final line search alpha, max atom move = 1 2.73934e-05 Iterations, force evaluations = 2011 4022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79176 | 0.79176 | 0.79176 | 0.0 | 42.26 Neigh | 0.77727 | 0.77727 | 0.77727 | 0.0 | 41.48 Comm | 0.09684 | 0.09684 | 0.09684 | 0.0 | 5.17 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.02 Modify | 0.0017307 | 0.0017307 | 0.0017307 | 0.0 | 0.09 Other | | 0.2057 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 2544 Dangerous builds = 2265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790089 -235.36634 -235.36634 -31.629146 -8.5604267 18.195166 -104.52218 -235.36634 0 1790100 -235.36669 -235.36669 -27.509877 -12.347479 -20.532774 -49.649378 -235.36669 0 1790200 -235.36748 -235.36748 -2.5215797 -0.096519356 -1.5004038 -5.9678159 -235.36748 0 1790300 -235.3675 -235.3675 3.0797046 1.2235973 2.2875176 5.7279988 -235.3675 0 1790400 -235.36751 -235.36751 -3.6184799 -4.8876702 -4.0973835 -1.8703859 -235.36751 0 1790500 -235.36757 -235.36757 -5.8547129 -3.7195792 -5.781366 -8.0631935 -235.36757 0 1790600 -235.36758 -235.36758 -1.0575525 -1.2764433 -0.91555265 -0.98066149 -235.36758 0 1790700 -235.36758 -235.36758 -0.0047823677 -0.0062375553 -0.0024504447 -0.005659103 -235.36758 0 1790800 -235.36758 -235.36758 -9.5987236e-05 -0.0031632013 -0.0019214289 0.0047966685 -235.36758 0 1790900 -235.36758 -235.36758 0.0011334372 0.0027101426 -0.0030786927 0.0037688617 -235.36758 0 1791000 -235.36758 -235.36758 -0.00010197182 4.8641836e-05 -0.00018178596 -0.00017277133 -235.36758 0 1791100 -235.36758 -235.36758 3.4468006e-05 6.0032812e-05 3.6773276e-05 6.5979288e-06 -235.36758 0 1791200 -235.36758 -235.36758 1.3601099e-05 -4.2354102e-05 1.484985e-05 6.830755e-05 -235.36758 0 1791300 -235.36758 -235.36758 -1.688495e-06 1.3536521e-05 -2.4401003e-05 5.7989974e-06 -235.36758 0 1791400 -235.36758 -235.36758 -9.0325715e-07 -3.5703675e-06 7.7936362e-07 8.1232434e-08 -235.36758 0 1791463 -235.36758 -235.36758 4.3501951e-06 4.5221824e-06 4.0928182e-06 4.4355846e-06 -235.36758 0 Loop time of 0.545122 on 1 procs for 1374 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.366337281 -235.367576901 -235.367576901 Force two-norm initial, final = 0.239065 1.62076e-08 Force max component initial, final = 0.223852 9.68516e-09 Final line search alpha, max atom move = 1 9.68516e-09 Iterations, force evaluations = 1374 2745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30267 | 0.30267 | 0.30267 | 0.0 | 55.52 Neigh | 0.1401 | 0.1401 | 0.1401 | 0.0 | 25.70 Comm | 0.032564 | 0.032564 | 0.032564 | 0.0 | 5.97 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.04 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.20 Other | | 0.06848 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 664 Dangerous builds = 589 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791463 -235.401 -235.401 38.313956 95.941025 25.920904 -6.9200622 -235.401 0 1791500 -235.40112 -235.40112 5.8885169 10.133139 7.9224907 -0.39007946 -235.40112 0 1791600 -235.40117 -235.40117 -5.7093913 -4.9387747 -5.265 -6.9243992 -235.40117 0 1791700 -235.40119 -235.40119 -0.92037798 -2.5855078 -1.7163313 1.5407051 -235.40119 0 1791800 -235.40119 -235.40119 -0.055218656 -0.054343586 -0.24221724 0.13090486 -235.40119 0 1791900 -235.40119 -235.40119 0.0011878508 0.0092656969 -0.0018856813 -0.0038164632 -235.40119 0 1792000 -235.40119 -235.40119 -4.3260739e-05 1.4916795e-07 -0.00016365191 3.3720522e-05 -235.40119 0 1792100 -235.40119 -235.40119 -3.9873899e-06 7.1568182e-06 4.0871273e-06 -2.3206115e-05 -235.40119 0 1792200 -235.40119 -235.40119 -1.6565063e-05 -2.0373934e-05 -1.9275423e-05 -1.0045833e-05 -235.40119 0 1792295 -235.40119 -235.40119 1.9337033e-06 1.2062668e-06 2.9632106e-06 1.6316325e-06 -235.40119 0 Loop time of 0.330123 on 1 procs for 832 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 = -235.400998189 -235.401189849 -235.401189849 Force two-norm initial, final = 0.215453 8.28173e-09 Force max component initial, final = 0.205452 6.34675e-09 Final line search alpha, max atom move = 1 6.34675e-09 Iterations, force evaluations = 832 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18131 | 0.18131 | 0.18131 | 0.0 | 54.92 Neigh | 0.087152 | 0.087152 | 0.087152 | 0.0 | 26.40 Comm | 0.019879 | 0.019879 | 0.019879 | 0.0 | 6.02 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.05 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.21 Other | | 0.04094 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 428 Dangerous builds = 382 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792295 -235.42917 -235.42917 60.227333 127.42993 20.601285 32.650784 -235.42917 0 1792300 -235.42923 -235.42923 -0.81528889 -0.18503447 1.3389738 -3.599806 -235.42923 0 1792400 -235.42926 -235.42926 -0.23069119 0.072785707 -0.610152 -0.15470727 -235.42926 0 1792500 -235.42926 -235.42926 -0.022609955 -0.030316891 -0.02625929 -0.011253683 -235.42926 0 1792600 -235.42926 -235.42926 -0.022401206 0.0029411147 -0.02654213 -0.043602602 -235.42926 0 1792700 -235.42926 -235.42926 -0.00020950518 0.0032311925 0.0092331481 -0.013092856 -235.42926 0 1792800 -235.42926 -235.42926 0.0018596997 -0.0027743363 8.1871033e-05 0.0082715643 -235.42926 0 1792884 -235.42926 -235.42926 0.0010364015 -0.00041902547 -0.00051771957 0.0040459495 -235.42926 0 Loop time of 0.181632 on 1 procs for 589 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.429165626 -235.42926065 -235.42926065 Force two-norm initial, final = 0.28533 1.16438e-05 Force max component initial, final = 0.272905 8.66711e-06 Final line search alpha, max atom move = 1 8.66711e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12991 | 0.12991 | 0.12991 | 0.0 | 71.52 Neigh | 0.012241 | 0.012241 | 0.012241 | 0.0 | 6.74 Comm | 0.009414 | 0.009414 | 0.009414 | 0.0 | 5.18 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.05 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.27 Other | | 0.02949 | | | 16.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 60 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792884 -235.44873 -235.44873 44.524549 106.11109 7.6255943 19.836961 -235.44873 0 1792900 -235.44878 -235.44878 2.9861781 1.4489702 0.78347365 6.7260903 -235.44878 0 1793000 -235.44879 -235.44879 -1.9820256 -3.1466516 -2.8275566 0.0281314 -235.44879 0 1793100 -235.4488 -235.4488 0.11923264 0.33997337 0.18841656 -0.17069201 -235.4488 0 1793200 -235.4488 -235.4488 0.019309866 -0.0085701967 0.02712313 0.039376666 -235.4488 0 1793300 -235.4488 -235.4488 -0.00040676287 0.00021788526 -0.00061970569 -0.00081846819 -235.4488 0 1793400 -235.4488 -235.4488 -0.0029692499 -0.0019365858 -0.0062482945 -0.00072286924 -235.4488 0 1793500 -235.4488 -235.4488 -0.0001678084 0.000291361 0.00081750709 -0.0016122933 -235.4488 0 1793597 -235.4488 -235.4488 1.7802501e-06 1.8860896e-06 3.3330772e-06 1.2158341e-07 -235.4488 0 Loop time of 0.361895 on 1 procs for 713 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.448727677 -235.448800224 -235.448800224 Force two-norm initial, final = 0.23197 1.32839e-07 Force max component initial, final = 0.227277 2.49133e-08 Final line search alpha, max atom move = 0.5 1.24566e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23528 | 0.23528 | 0.23528 | 0.0 | 65.01 Neigh | 0.049306 | 0.049306 | 0.049306 | 0.0 | 13.62 Comm | 0.015012 | 0.015012 | 0.015012 | 0.0 | 4.15 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.18 Other | | 0.06151 | | | 17.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 218 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793597 -235.46022 -235.46022 2.5062424 53.507574 -13.340338 -32.648509 -235.46022 0 1793600 -235.46025 -235.46025 5.7122578 -0.09931891 3.7297638 13.506328 -235.46025 0 1793700 -235.46035 -235.46035 -8.4501968 -10.629248 -10.229808 -4.4915341 -235.46035 0 1793800 -235.46037 -235.46037 -2.2535782 -0.40178937 -0.71318624 -5.6457591 -235.46037 0 1793900 -235.46038 -235.46038 4.4208828 3.2039916 3.4107283 6.6479283 -235.46038 0 1794000 -235.46039 -235.46039 -0.41546214 -1.24755 0.38711777 -0.38595417 -235.46039 0 1794100 -235.46039 -235.46039 -0.00048805629 -0.033273607 0.0033587542 0.028450684 -235.46039 0 1794200 -235.46039 -235.46039 0.0049381458 0.0072060115 0.0087358649 -0.001127439 -235.46039 0 1794300 -235.46039 -235.46039 0.00018609308 0.0094479555 -0.0041205692 -0.004769107 -235.46039 0 1794395 -235.46039 -235.46039 -0.0047427082 -0.0047031981 -0.0044352789 -0.0050896475 -235.46039 0 Loop time of 0.457717 on 1 procs for 798 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.460218692 -235.460391268 -235.460391268 Force two-norm initial, final = 0.139533 1.7661e-05 Force max component initial, final = 0.114618 1.09047e-05 Final line search alpha, max atom move = 1 1.09047e-05 Iterations, force evaluations = 798 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22082 | 0.22082 | 0.22082 | 0.0 | 48.24 Neigh | 0.1667 | 0.1667 | 0.1667 | 0.0 | 36.42 Comm | 0.024194 | 0.024194 | 0.024194 | 0.0 | 5.29 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.16 Other | | 0.04515 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 576 Dangerous builds = 538 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794395 -235.46626 -235.46626 -48.582999 -4.7005031 -41.081069 -99.967426 -235.46626 0 1794400 -235.46632 -235.46632 -35.333112 -26.477933 -29.858492 -49.662911 -235.46632 0 1794500 -235.46673 -235.46673 -3.6255248 -12.374732 -11.311221 12.809379 -235.46673 0 1794600 -235.46687 -235.46687 2.6348156 6.0453071 5.6353132 -3.7761736 -235.46687 0 1794700 -235.46693 -235.46693 -4.4773108 -3.8908958 -3.9526221 -5.5884146 -235.46693 0 1794800 -235.46699 -235.46699 -6.5137894 -15.657512 -14.456082 10.572226 -235.46699 0 1794900 -235.46702 -235.46702 -0.083881686 0.34363353 -0.19076068 -0.40451791 -235.46702 0 1795000 -235.46702 -235.46702 0.086168466 0.077363168 0.076444129 0.1046981 -235.46702 0 1795100 -235.46702 -235.46702 -0.19102442 0.19973473 -0.49854084 -0.27426716 -235.46702 0 1795189 -235.46702 -235.46702 -0.0020387406 0.0059187159 -0.0047446914 -0.0072902464 -235.46702 0 Loop time of 0.540083 on 1 procs for 794 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.466258611 -235.467019747 -235.467019747 Force two-norm initial, final = 0.23687 2.72079e-05 Force max component initial, final = 0.214141 1.56201e-05 Final line search alpha, max atom move = 1 1.56201e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23159 | 0.23159 | 0.23159 | 0.0 | 42.88 Neigh | 0.20595 | 0.20595 | 0.20595 | 0.0 | 38.13 Comm | 0.03881 | 0.03881 | 0.03881 | 0.0 | 7.19 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.12 Other | | 0.06292 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 822 Dangerous builds = 789 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795189 -235.4697 -235.4697 -61.631672 -19.833537 -56.838198 -108.22328 -235.4697 0 1795200 -235.47029 -235.47029 -3.6845842 -3.5166153 -2.6752883 -4.861849 -235.47029 0 1795300 -235.47035 -235.47035 2.1450291 3.2455317 3.2805232 -0.090967584 -235.47035 0 1795400 -235.47036 -235.47036 -3.0289354 -2.4645526 -2.4444674 -4.1777862 -235.47036 0 1795500 -235.47037 -235.47037 -1.1834885 -2.5058559 -2.5511273 1.5065177 -235.47037 0 1795600 -235.47038 -235.47038 -8.1651994 -4.4555972 -4.3221738 -15.717827 -235.47038 0 1795700 -235.47042 -235.47042 0.45065722 1.1926869 0.39086895 -0.23158419 -235.47042 0 1795800 -235.47042 -235.47042 -0.012730992 0.0050607916 0.010449441 -0.053703209 -235.47042 0 1795900 -235.47043 -235.47043 -0.0011103895 0.00048711045 -0.001796016 -0.0020222629 -235.47043 0 1796000 -235.47043 -235.47043 0.0066087578 0.00040446842 0.00068031039 0.018741494 -235.47043 0 1796100 -235.47043 -235.47043 0.00090091725 0.0025052942 0.0024473889 -0.0022499313 -235.47043 0 1796200 -235.47043 -235.47043 -0.0016101332 -0.0016941408 -0.0017236312 -0.0014126276 -235.47043 0 1796267 -235.47043 -235.47043 -1.0601238e-05 -1.0466902e-05 -1.1695769e-05 -9.6410431e-06 -235.47043 0 Loop time of 0.735677 on 1 procs for 1078 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.469699412 -235.470425339 -235.470425339 Force two-norm initial, final = 0.269553 7.80561e-08 Force max component initial, final = 0.2318 2.50492e-08 Final line search alpha, max atom move = 0.5 1.25246e-08 Iterations, force evaluations = 1078 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41293 | 0.41293 | 0.41293 | 0.0 | 56.13 Neigh | 0.17192 | 0.17192 | 0.17192 | 0.0 | 23.37 Comm | 0.02887 | 0.02887 | 0.02887 | 0.0 | 3.92 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.12 Other | | 0.1209 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 706 Dangerous builds = 621 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796267 -235.46535 -235.46535 -15.821763 11.590485 -58.123585 -0.9321894 -235.46535 0 1796300 -235.46539 -235.46539 -0.77251372 -0.74828793 -0.70896768 -0.86028555 -235.46539 0 1796400 -235.46539 -235.46539 -0.0069199125 -0.008897335 -0.0072200578 -0.0046423446 -235.46539 0 1796500 -235.46539 -235.46539 0.00099396333 0.00075014026 0.00057996473 0.001651785 -235.46539 0 1796600 -235.46539 -235.46539 0.00050636077 0.0013858651 0.00082906319 -0.00069584596 -235.46539 0 1796700 -235.46539 -235.46539 -4.1365038e-06 -5.968944e-06 -1.3532711e-06 -5.0872961e-06 -235.46539 0 1796719 -235.46539 -235.46539 -7.3477051e-09 -7.7029622e-08 2.1532024e-08 3.3454482e-08 -235.46539 0 Loop time of 0.279619 on 1 procs for 452 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.465350035 -235.465391281 -235.465391281 Force two-norm initial, final = 0.127306 6.7218e-10 Force max component initial, final = 0.124476 1.64922e-10 Final line search alpha, max atom move = 0.5 8.24608e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15258 | 0.15258 | 0.15258 | 0.0 | 54.57 Neigh | 0.029795 | 0.029795 | 0.029795 | 0.0 | 10.66 Comm | 0.038597 | 0.038597 | 0.038597 | 0.0 | 13.80 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.13 Other | | 0.05818 | | | 20.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796719 -235.44682 -235.44682 35.320103 34.069295 -47.723484 119.6145 -235.44682 0 1796800 -235.44789 -235.44789 -4.8194722 -8.4371466 -5.6623665 -0.35890353 -235.44789 0 1796900 -235.44791 -235.44791 0.2639997 0.15783052 0.18252908 0.4516395 -235.44791 0 1797000 -235.44791 -235.44791 -0.023856017 -0.075574803 0.048645751 -0.044639001 -235.44791 0 1797100 -235.44791 -235.44791 0.13341908 0.13749424 0.13149944 0.13126357 -235.44791 0 1797200 -235.44791 -235.44791 0.037403694 0.028116331 0.0360994 0.047995353 -235.44791 0 1797265 -235.44791 -235.44791 -0.016634961 -0.025877174 -0.013266935 -0.010760773 -235.44791 0 Loop time of 0.33336 on 1 procs for 546 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.446823059 -235.447909861 -235.447909861 Force two-norm initial, final = 0.293832 6.70937e-05 Force max component initial, final = 0.256153 5.54146e-05 Final line search alpha, max atom move = 1 5.54146e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19849 | 0.19849 | 0.19849 | 0.0 | 59.54 Neigh | 0.049685 | 0.049685 | 0.049685 | 0.0 | 14.90 Comm | 0.055404 | 0.055404 | 0.055404 | 0.0 | 16.62 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.14 Other | | 0.0292 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 127 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797265 -235.41678 -235.41678 82.531461 53.779169 -24.221711 218.03693 -235.41678 0 1797300 -235.41909 -235.41909 -6.7006227 -4.8915705 -2.1405001 -13.069797 -235.41909 0 1797400 -235.41917 -235.41917 5.2128399 3.1201835 0.92369544 11.594641 -235.41917 0 1797500 -235.41921 -235.41921 -7.3303648 -8.4247768 -9.7705785 -3.795739 -235.41921 0 1797600 -235.41924 -235.41924 -2.5398129 -1.372644 -0.16862707 -6.0781677 -235.41924 0 1797700 -235.41925 -235.41925 3.2199253 2.2672246 1.3039169 6.0886343 -235.41925 0 1797800 -235.41927 -235.41927 -4.1558003 -4.7300379 -5.4370063 -2.3003569 -235.41927 0 1797900 -235.41928 -235.41928 -1.4948964 -0.6319951 0.25841174 -4.1111057 -235.41928 0 1798000 -235.41929 -235.41929 2.663299 2.0055952 1.3549505 4.6293513 -235.41929 0 1798100 -235.41929 -235.41929 -2.3650197 -2.8071833 -3.3316363 -0.95623956 -235.41929 0 1798200 -235.4193 -235.4193 -0.80740621 -0.075573293 0.68715011 -3.0337954 -235.4193 0 1798300 -235.41937 -235.41937 1.29109 0.066736256 0.84797643 2.9585572 -235.41937 0 1798400 -235.41938 -235.41938 1.1800037 2.1814084 1.028781 0.32982179 -235.41938 0 1798500 -235.41938 -235.41938 -0.032997042 -0.0046816952 -0.048922622 -0.045386809 -235.41938 0 1798600 -235.41938 -235.41938 0.16227378 0.2932409 0.21547368 -0.021893238 -235.41938 0 1798697 -235.41938 -235.41938 -0.0093671681 -0.0081712381 -0.011759828 -0.008170438 -235.41938 0 Loop time of 0.928507 on 1 procs for 1432 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.416780283 -235.419378278 -235.419378278 Force two-norm initial, final = 0.496892 3.56291e-05 Force max component initial, final = 0.466947 2.51989e-05 Final line search alpha, max atom move = 1 2.51989e-05 Iterations, force evaluations = 1432 2864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35089 | 0.35089 | 0.35089 | 0.0 | 37.79 Neigh | 0.41731 | 0.41731 | 0.41731 | 0.0 | 44.94 Comm | 0.051692 | 0.051692 | 0.051692 | 0.0 | 5.57 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.03 Modify | 0.015357 | 0.015357 | 0.015357 | 0.0 | 1.65 Other | | 0.093 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1646 Dangerous builds = 1461 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798697 -235.37832 -235.37832 127.53928 78.734537 16.694516 287.18878 -235.37832 0 1798700 -235.37871 -235.37871 32.145905 32.883676 34.591622 28.962417 -235.37871 0 1798800 -235.38129 -235.38129 -6.9374392 -10.688639 -15.801 5.6773214 -235.38129 0 1798900 -235.38137 -235.38137 4.6465299 5.8557126 7.5610524 0.52282451 -235.38137 0 1799000 -235.38142 -235.38142 -7.6268899 -7.0940334 -6.6832743 -9.1033621 -235.38142 0 1799100 -235.38151 -235.38151 -5.0705874 -5.5414278 -6.3359319 -3.3344024 -235.38151 0 1799200 -235.38152 -235.38152 -2.0447677 -1.0975616 0.045947189 -5.0826888 -235.38152 0 1799300 -235.38153 -235.38153 2.8480492 2.0631753 1.1417118 5.3392604 -235.38153 0 1799400 -235.38155 -235.38155 -3.5715447 -4.0665004 -4.8333677 -1.8147661 -235.38155 0 1799500 -235.38155 -235.38155 -1.3119338 -0.52028398 0.44778833 -3.8633059 -235.38155 0 1799600 -235.38156 -235.38156 2.5238121 1.8915646 1.1605772 4.5192943 -235.38156 0 1799700 -235.38157 -235.38157 -2.3327638 -2.7270362 -3.3189696 -0.95228557 -235.38157 0 1799800 -235.38164 -235.38164 -0.66714293 -0.4493253 -0.18486498 -1.3672385 -235.38164 0 1799900 -235.38168 -235.38168 0.68348383 0.69420203 1.2043999 0.15184957 -235.38168 0 1800000 -235.38168 -235.38168 -0.33846887 -0.36464954 -0.64139866 -0.0093584165 -235.38168 0 1800100 -235.38168 -235.38168 0.098976892 0.23299263 -0.2870281 0.35096615 -235.38168 0 1800200 -235.38168 -235.38168 -0.001241178 -0.0045236061 -0.0034395706 0.0042396425 -235.38168 0 1800271 -235.38168 -235.38168 -0.0096643437 -0.0089593938 -0.01387239 -0.0061612473 -235.38168 0 Loop time of 0.889367 on 1 procs for 1574 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 = -235.378317199 -235.381679248 -235.381679248 Force two-norm initial, final = 0.652335 3.80261e-05 Force max component initial, final = 0.615122 2.973e-05 Final line search alpha, max atom move = 1 2.973e-05 Iterations, force evaluations = 1574 3147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36633 | 0.36633 | 0.36633 | 0.0 | 41.19 Neigh | 0.37867 | 0.37867 | 0.37867 | 0.0 | 42.58 Comm | 0.059165 | 0.059165 | 0.059165 | 0.0 | 6.65 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.03 Modify | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.15 Other | | 0.08357 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1870 Dangerous builds = 1661 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800271 -235.33248 -235.33248 165.86428 77.254331 75.98198 344.35654 -235.33248 0 1800300 -235.33547 -235.33547 18.618689 22.320583 24.423602 9.1118821 -235.33547 0 1800400 -235.33571 -235.33571 -14.593495 -13.528461 -12.839617 -17.412408 -235.33571 0 1800500 -235.33583 -235.33583 -6.1478546 -9.835513 -13.928884 5.3208334 -235.33583 0 1800600 -235.3359 -235.3359 4.326494 5.6449371 7.124594 0.20995102 -235.3359 0 1800700 -235.33596 -235.33596 4.4155038 2.6178276 0.84789501 9.7807888 -235.33596 0 1800800 -235.336 -235.336 -6.902922 -7.9373972 -9.2290781 -3.5422909 -235.336 0 1800900 -235.33602 -235.33602 -2.5238909 -1.3079057 -0.12564022 -6.1381269 -235.33602 0 1801000 -235.33604 -235.33604 3.3692683 2.2432088 1.1590515 6.7055447 -235.33604 0 1801100 -235.33606 -235.33606 -4.7569635 -5.4188843 -6.2535134 -2.5984929 -235.33606 0 1801200 -235.33607 -235.33607 -1.9623036 -0.94034697 0.057955544 -5.0045193 -235.33607 0 1801300 -235.33608 -235.33608 2.8260209 1.9966325 1.2115782 5.269852 -235.33608 0 1801400 -235.33609 -235.33609 -3.5437514 -4.0829054 -4.7510943 -1.7972546 -235.33609 0 1801500 -235.3361 -235.3361 -1.3365738 -0.45925668 0.40727788 -3.9577427 -235.3361 0 1801600 -235.33611 -235.33611 2.5568055 1.8632129 1.2146454 4.5925581 -235.33611 0 1801700 -235.33612 -235.33612 -2.5430485 -3.0007941 -3.5534494 -1.0749022 -235.33612 0 1801800 -235.33613 -235.33613 -0.87243963 0.008867285 0.89344052 -3.5196267 -235.33613 0 1801900 -235.33614 -235.33614 -44.820068 -47.024745 -50.799912 -36.635547 -235.33614 0 1802000 -235.33624 -235.33624 0.25677866 -0.17354343 -0.22243253 1.1663119 -235.33624 0 1802100 -235.33625 -235.33625 0.27625117 0.45349698 -0.22196083 0.59721736 -235.33625 0 1802200 -235.33625 -235.33625 -1.2854439 -1.4234029 -1.2128477 -1.2200813 -235.33625 0 1802300 -235.33625 -235.33625 -0.073128376 -0.21773612 0.0095753447 -0.011224358 -235.33625 0 1802400 -235.33625 -235.33625 0.013489854 0.014556176 0.012516453 0.013396934 -235.33625 0 1802500 -235.33625 -235.33625 -0.0039410577 -0.016187807 -0.0096243629 0.013988997 -235.33625 0 1802593 -235.33625 -235.33625 0.012390129 0.012746998 0.013881549 0.01054184 -235.33625 0 Loop time of 1.41481 on 1 procs for 2322 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.332476972 -235.336249622 -235.336249622 Force two-norm initial, final = 0.785733 4.77188e-05 Force max component initial, final = 0.737742 2.97511e-05 Final line search alpha, max atom move = 1 2.97511e-05 Iterations, force evaluations = 2322 4643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58607 | 0.58607 | 0.58607 | 0.0 | 41.42 Neigh | 0.58164 | 0.58164 | 0.58164 | 0.0 | 41.11 Comm | 0.089306 | 0.089306 | 0.089306 | 0.0 | 6.31 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.03 Modify | 0.0020664 | 0.0020664 | 0.0020664 | 0.0 | 0.15 Other | | 0.1553 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 2752 Dangerous builds = 2458 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802593 -235.28107 -235.28107 203.34228 78.655049 124.63577 406.73601 -235.28107 0 1802600 -235.28447 -235.28447 -153.85982 -111.65882 -196.36695 -153.55369 -235.28447 0 1802700 -235.28519 -235.28519 -12.2301 -20.590308 -26.892972 10.792981 -235.28519 0 1802800 -235.28544 -235.28544 7.52783 10.158207 12.168554 0.25672906 -235.28544 0 1802900 -235.28557 -235.28557 -12.127802 -11.169372 -10.711081 -14.502952 -235.28557 0 1803000 -235.28566 -235.28566 -5.4904689 -9.2050773 -12.024352 4.758023 -235.28566 0 1803100 -235.28572 -235.28572 4.0515812 5.4998928 6.6089913 0.04585943 -235.28572 0 1803200 -235.28576 -235.28576 -7.4605817 -6.8583401 -6.5745102 -8.9488949 -235.28576 0 1803300 -235.2858 -235.2858 -3.6219893 -6.0825184 -7.9323249 3.1488754 -235.2858 0 1803400 -235.28583 -235.28583 2.8250641 3.874962 4.6755311 -0.075300813 -235.28583 0 1803500 -235.28585 -235.28585 -5.3497134 -4.8722843 -4.6371897 -6.5396661 -235.28585 0 1803600 -235.28587 -235.28587 -2.2781011 -4.0123922 -5.3058642 2.483953 -235.28587 0 1803700 -235.28588 -235.28588 2.3058153 3.2262818 3.9254432 -0.23427924 -235.28588 0 1803800 -235.2859 -235.2859 -4.1629437 -3.7226944 -3.4908539 -5.2752829 -235.2859 0 1803900 -235.28591 -235.28591 -1.8328529 -3.231453 -4.2714909 2.0043852 -235.28591 0 1804000 -235.28592 -235.28592 2.3134561 3.0299106 3.5833765 0.32708117 -235.28592 0 1804100 -235.28593 -235.28593 -3.2901451 -2.8751427 -2.6444416 -4.3508511 -235.28593 0 1804200 -235.28594 -235.28594 -1.5238586 -2.7299174 -3.6237185 1.7820601 -235.28594 0 1804300 -235.28595 -235.28595 2.5758645 3.1455542 3.5994012 0.98263802 -235.28595 0 1804400 -235.28596 -235.28596 -2.8830806 -2.4037715 -2.1191492 -4.1263212 -235.28596 0 1804500 -235.28597 -235.28597 -1.4135156 -2.4443294 -3.2093854 1.4131681 -235.28597 0 1804600 -235.28597 -235.28597 3.0022715 3.4324006 3.7951005 1.7793134 -235.28597 0 1804700 -235.28598 -235.28598 -2.420162 -2.1019388 -1.923436 -3.2351112 -235.28598 0 1804800 -235.28611 -235.28611 -2.1235865 -1.7869334 -3.147294 -1.4365321 -235.28611 0 1804900 -235.28611 -235.28611 0.04006291 -0.79381035 0.32325379 0.5907453 -235.28611 0 1805000 -235.28611 -235.28611 -0.255776 -0.31190512 -0.14732089 -0.30810199 -235.28611 0 1805100 -235.28611 -235.28611 0.020653892 -0.037410578 0.059231023 0.04014123 -235.28611 0 1805200 -235.28611 -235.28611 0.027711182 0.0061173583 0.055285984 0.021730204 -235.28611 0 1805297 -235.28611 -235.28611 -0.010184042 -0.0100652 -0.026731047 0.0062441223 -235.28611 0 Loop time of 1.77703 on 1 procs for 2704 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.28106938 -235.286114042 -235.286114042 Force two-norm initial, final = 0.940376 6.28814e-05 Force max component initial, final = 0.871649 5.73007e-05 Final line search alpha, max atom move = 1 5.73007e-05 Iterations, force evaluations = 2704 5408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71011 | 0.71011 | 0.71011 | 0.0 | 39.96 Neigh | 0.78743 | 0.78743 | 0.78743 | 0.0 | 44.31 Comm | 0.12652 | 0.12652 | 0.12652 | 0.0 | 7.12 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.03 Modify | 0.0023649 | 0.0023649 | 0.0023649 | 0.0 | 0.13 Other | | 0.1501 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 3606 Dangerous builds = 3226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805297 -235.23274 -235.23274 259.99594 112.45433 175.68931 491.84416 -235.23274 0 1805300 -235.23396 -235.23396 -323.53027 -260.83544 -355.51023 -354.24515 -235.23396 0 1805400 -235.23967 -235.23967 -7.9728449 -14.622787 -17.031597 7.7358493 -235.23967 0 1805500 -235.23981 -235.23981 5.9688241 8.6797671 9.6624871 -0.43578184 -235.23981 0 1805600 -235.23991 -235.23991 -10.979279 -9.9918252 -9.8075315 -13.13848 -235.23991 0 1805700 -235.24001 -235.24001 -9.7242523 -11.702707 -12.506211 -4.9638389 -235.24001 0 1805800 -235.24006 -235.24006 -3.833853 -1.492177 -0.75667468 -9.2527074 -235.24006 0 1805900 -235.2401 -235.2401 4.5226801 2.2786063 1.5722811 9.7171529 -235.2401 0 1806000 -235.24014 -235.24014 -7.3154682 -8.8005006 -9.4024976 -3.7434062 -235.24014 0 1806100 -235.24017 -235.24017 -3.0209113 -1.1881732 -0.61456504 -7.2599957 -235.24017 0 1806200 -235.24019 -235.24019 3.7437077 2.0473407 1.520862 7.6629205 -235.24019 0 1806300 -235.24022 -235.24022 -5.7570262 -6.8830682 -7.3419143 -3.0460962 -235.24022 0 1806400 -235.24024 -235.24024 -2.6568988 -1.0158872 -0.50249467 -6.4523145 -235.24024 0 1806500 -235.24025 -235.24025 3.3010166 2.0215429 1.6323947 6.2491122 -235.24025 0 1806600 -235.24027 -235.24027 -4.7509673 -5.6494263 -6.0173868 -2.5860886 -235.24027 0 1806700 -235.24028 -235.24028 -2.084923 -0.66588346 -0.21977016 -5.3691153 -235.24028 0 1806800 -235.2403 -235.2403 2.8821255 1.7360804 1.3879141 5.522382 -235.2403 0 1806900 -235.24031 -235.24031 -4.0486992 -4.8277411 -5.1455445 -2.1728121 -235.24031 0 1807000 -235.24032 -235.24032 -1.6421967 -0.39810879 -0.0049768942 -4.5235043 -235.24032 0 1807100 -235.24033 -235.24033 2.7626198 1.7611235 1.460958 5.0657778 -235.24033 0 1807200 -235.24034 -235.24034 -3.3642774 -4.0892472 -4.3792645 -1.6243206 -235.24034 0 1807300 -235.24035 -235.24035 -1.3100556 -0.15169425 0.21709735 -3.9955699 -235.24035 0 1807400 -235.24036 -235.24036 2.5813715 1.6700263 1.3983736 4.6757147 -235.24036 0 1807500 -235.24036 -235.24036 -2.7640883 -3.4262748 -3.686851 -1.1791391 -235.24036 0 1807600 -235.24037 -235.24037 -1.029165 0.10551273 0.47014364 -3.6631513 -235.24037 0 1807700 -235.24038 -235.24038 2.3002654 1.4319919 1.1715112 4.2972932 -235.24038 0 1807800 -235.24039 -235.24039 -4.9324048 -7.3325002 -8.2038799 0.73916566 -235.24039 0 1807900 -235.24055 -235.24055 -2.73266 -2.4059728 -0.68952446 -5.1024828 -235.24055 0 1808000 -235.24055 -235.24055 -0.10220934 -0.059930249 -0.24359251 -0.0031052771 -235.24055 0 1808100 -235.24055 -235.24055 -0.96935236 -0.45206777 -1.4244004 -1.0315889 -235.24055 0 1808191 -235.24055 -235.24055 -0.0076216583 -0.0017377954 -0.01025229 -0.010874889 -235.24055 0 Loop time of 2.65796 on 1 procs for 2894 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.232738077 -235.24055307 -235.24055307 Force two-norm initial, final = 1.16074 3.67007e-05 Force max component initial, final = 1.05444 2.33085e-05 Final line search alpha, max atom move = 1 2.33085e-05 Iterations, force evaluations = 2894 5788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96863 | 0.96863 | 0.96863 | 0.0 | 36.44 Neigh | 1.2961 | 1.2961 | 1.2961 | 0.0 | 48.76 Comm | 0.14711 | 0.14711 | 0.14711 | 0.0 | 5.53 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.02 Modify | 0.0026977 | 0.0026977 | 0.0026977 | 0.0 | 0.10 Other | | 0.2429 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 4284 Dangerous builds = 3838 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808191 -235.20142 -235.20142 306.5087 164.43941 214.97183 540.11487 -235.20142 0 1808200 -235.20809 -235.20809 -41.77322 -29.227585 -55.064208 -41.027868 -235.20809 0 1808300 -235.2089 -235.2089 8.628004 4.3086676 3.8225152 17.752829 -235.2089 0 1808400 -235.20901 -235.20901 -12.367605 -15.112318 -15.586542 -6.4039534 -235.20901 0 1808500 -235.20909 -235.20909 -5.091604 -1.7405713 -1.3825676 -12.151673 -235.20909 0 1808600 -235.2094 -235.2094 4.1354075 2.5168184 2.3688859 7.5205183 -235.2094 0 1808700 -235.20942 -235.20942 -5.1769937 -6.2814836 -6.4658496 -2.7836478 -235.20942 0 1808800 -235.20944 -235.20944 -2.1556537 -0.55540692 -0.38304458 -5.5285097 -235.20944 0 1808900 -235.20951 -235.20951 -28.749507 -11.382747 -9.5816917 -65.284081 -235.20951 0 1809000 -235.20953 -235.20953 -1.4559802 -2.9705423 -3.1712259 1.7738275 -235.20953 0 1809100 -235.20954 -235.20954 2.8519733 3.4514423 3.5504421 1.5540357 -235.20954 0 1809200 -235.20955 -235.20955 -2.6235318 -1.904547 -1.8469139 -4.1191346 -235.20955 0 1809300 -235.20964 -235.20964 -3.4658046 -2.9547106 -2.9296977 -4.5130054 -235.20964 0 1809400 -235.20969 -235.20969 -1.6918859 -2.6790179 -2.812476 0.41583613 -235.20969 0 1809500 -235.20969 -235.20969 -0.20277258 -0.11313498 -0.3184157 -0.17676707 -235.20969 0 1809600 -235.20969 -235.20969 -1.6250208 -2.1116633 -2.5736215 -0.18977757 -235.20969 0 1809700 -235.20969 -235.20969 0.021339577 0.030920851 0.029027154 0.0040707247 -235.20969 0 1809764 -235.20969 -235.20969 0.012321854 0.012005757 0.0021737603 0.022786044 -235.20969 0 Loop time of 1.3208 on 1 procs for 1573 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201418037 -235.209694505 -235.209694505 Force two-norm initial, final = 1.3105 6.56052e-05 Force max component initial, final = 1.15852 4.88638e-05 Final line search alpha, max atom move = 1 4.88638e-05 Iterations, force evaluations = 1573 3146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53395 | 0.53395 | 0.53395 | 0.0 | 40.43 Neigh | 0.50053 | 0.50053 | 0.50053 | 0.0 | 37.90 Comm | 0.095838 | 0.095838 | 0.095838 | 0.0 | 7.26 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.12 Other | | 0.1886 | | | 14.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1885 Dangerous builds = 1680 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809764 -235.18664 -235.18664 332.17479 215.40481 233.73081 547.38876 -235.18664 0 1809800 -235.19331 -235.19331 -26.486759 -23.890845 -23.944729 -31.624703 -235.19331 0 1809900 -235.19366 -235.19366 -8.7179345 -17.694336 -18.457668 9.998201 -235.19366 0 1810000 -235.19387 -235.19387 7.0552116 11.058201 11.413379 -1.3059447 -235.19387 0 1810100 -235.194 -235.194 -12.804304 -11.501289 -11.531177 -15.380445 -235.194 0 1810200 -235.19456 -235.19456 2.7868057 1.7872332 1.6511866 4.9219974 -235.19456 0 1810300 -235.19456 -235.19456 -2.5666133 -3.3146904 -3.4025873 -0.98256231 -235.19456 0 1810400 -235.19457 -235.19457 -0.83640529 0.45036959 0.55120802 -3.5107935 -235.19457 0 1810500 -235.1947 -235.1947 -6.7159396 -6.6423961 -6.7061065 -6.7993162 -235.1947 0 1810600 -235.19474 -235.19474 -0.13743434 -1.8099643 -0.33264719 1.7303084 -235.19474 0 1810700 -235.19475 -235.19475 -0.039527154 -0.019444273 0.12660971 -0.2257469 -235.19475 0 1810800 -235.19475 -235.19475 0.16240334 0.022599154 0.30353434 0.16107653 -235.19475 0 1810900 -235.19475 -235.19475 0.038418886 0.0435459 0.043015393 0.028695366 -235.19475 0 1811000 -235.19475 -235.19475 0.061419449 0.064483133 0.10951107 0.01026414 -235.19475 0 1811100 -235.19475 -235.19475 0.032185157 0.041790881 0.036986441 0.017778149 -235.19475 0 1811181 -235.19475 -235.19475 0.014992094 0.016759153 0.011383176 0.016833953 -235.19475 0 Loop time of 1.43477 on 1 procs for 1417 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.186640647 -235.194746188 -235.194746188 Force two-norm initial, final = 1.37099 5.81864e-05 Force max component initial, final = 1.17474 3.612e-05 Final line search alpha, max atom move = 1 3.612e-05 Iterations, force evaluations = 1417 2834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69554 | 0.69554 | 0.69554 | 0.0 | 48.48 Neigh | 0.52215 | 0.52215 | 0.52215 | 0.0 | 36.39 Comm | 0.097983 | 0.097983 | 0.097983 | 0.0 | 6.83 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.09 Other | | 0.1175 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1243 Dangerous builds = 1096 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811181 -235.19676 -235.19676 -87.396805 -72.77716 -54.061264 -135.35199 -235.19676 0 1811200 -235.19697 -235.19697 -14.013066 -7.9443786 -7.9240486 -26.17077 -235.19697 0 1811300 -235.1973 -235.1973 -0.24267216 0.060288845 0.062039284 -0.8503446 -235.1973 0 1811400 -235.1973 -235.1973 -0.071520372 -0.079029972 -0.041944866 -0.093586278 -235.1973 0 1811500 -235.1973 -235.1973 -0.14497082 -0.22782612 -0.12785894 -0.079227398 -235.1973 0 1811600 -235.1973 -235.1973 0.006965496 0.0047131204 0.012294787 0.003888581 -235.1973 0 1811665 -235.1973 -235.1973 -0.003283689 -0.001885516 -0.0038135985 -0.0041519526 -235.1973 0 Loop time of 0.29225 on 1 procs for 484 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196755779 -235.197304581 -235.197304581 Force two-norm initial, final = 0.352604 1.53722e-05 Force max component initial, final = 0.290633 8.91553e-06 Final line search alpha, max atom move = 1 8.91553e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16476 | 0.16476 | 0.16476 | 0.0 | 56.38 Neigh | 0.076682 | 0.076682 | 0.076682 | 0.0 | 26.24 Comm | 0.023729 | 0.023729 | 0.023729 | 0.0 | 8.12 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.04 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.16 Other | | 0.0265 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 178 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811665 -235.18751 -235.18751 338.31954 246.40211 241.02549 527.53103 -235.18751 0 1811700 -235.19313 -235.19313 -16.259343 -19.708589 -19.743634 -9.3258045 -235.19313 0 1811800 -235.19324 -235.19324 -5.7056572 -1.8605223 -1.5605649 -13.695884 -235.19324 0 1811900 -235.19332 -235.19332 6.6232606 3.4123772 3.1495425 13.307862 -235.19332 0 1812000 -235.19338 -235.19338 -9.192264 -11.334145 -11.580473 -4.6621743 -235.19338 0 1812100 -235.19344 -235.19344 -3.6751226 -1.2334226 -1.0389753 -8.7529699 -235.19344 0 1812200 -235.19347 -235.19347 4.4986677 2.3709792 2.2063986 8.9186252 -235.19347 0 1812300 -235.1935 -235.1935 -6.4792938 -7.9929154 -8.1610206 -3.2839455 -235.1935 0 1812400 -235.19365 -235.19365 2.6877483 1.053934 0.92101609 6.0882947 -235.19365 0 1812500 -235.19371 -235.19371 2.6541534 3.4364585 3.5166126 1.0093891 -235.19371 0 1812600 -235.19372 -235.19372 -2.6909991 -1.9586316 -1.9109838 -4.2033818 -235.19372 0 1812700 -235.19379 -235.19379 -1.5633443 -1.0885886 -1.0551253 -2.5463189 -235.19379 0 1812800 -235.19381 -235.19381 -0.12889334 1.3230543 0.60215196 -2.3118863 -235.19381 0 1812900 -235.19381 -235.19381 0.31626982 0.50718296 -0.3780436 0.8196701 -235.19381 0 1813000 -235.19381 -235.19381 -0.02950095 -0.26391897 0.046817946 0.12859818 -235.19381 0 1813100 -235.19381 -235.19381 -0.0016066147 0.0069277414 0.0046142058 -0.016361791 -235.19381 0 1813200 -235.19381 -235.19381 -0.0010426579 -0.0010442085 -0.00015919885 -0.0019245662 -235.19381 0 1813236 -235.19381 -235.19381 -0.0058615113 -0.0067962076 -0.0039912492 -0.006797077 -235.19381 0 Loop time of 0.873155 on 1 procs for 1571 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 = -235.187505839 -235.193812219 -235.193812219 Force two-norm initial, final = 1.36355 2.25568e-05 Force max component initial, final = 1.13257 1.45975e-05 Final line search alpha, max atom move = 1 1.45975e-05 Iterations, force evaluations = 1571 3141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36725 | 0.36725 | 0.36725 | 0.0 | 42.06 Neigh | 0.35109 | 0.35109 | 0.35109 | 0.0 | 40.21 Comm | 0.056948 | 0.056948 | 0.056948 | 0.0 | 6.52 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.03 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.15 Other | | 0.09627 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1750 Dangerous builds = 1554 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813236 -235.19413 -235.19413 263.83445 199.39866 219.316 372.78869 -235.19413 0 1813300 -235.19619 -235.19619 -3.159995 0.53402183 -1.6171731 -8.3968337 -235.19619 0 1813400 -235.19622 -235.19622 -1.2112055 -2.6657031 -2.7366961 1.7687826 -235.19622 0 1813500 -235.19625 -235.19625 -0.22780963 -0.82202355 -0.85033256 0.98892723 -235.19625 0 1813600 -235.19627 -235.19627 -5.0871494 -6.2834704 -5.6193357 -3.3586419 -235.19627 0 1813700 -235.19627 -235.19627 -1.1913864 -1.0948312 -0.8700998 -1.6092283 -235.19627 0 1813800 -235.19627 -235.19627 0.01437166 0.011866426 0.022632983 0.0086155718 -235.19627 0 1813900 -235.19627 -235.19627 -0.00058502628 -0.0026409507 -0.0025005286 0.0033864005 -235.19627 0 1814000 -235.19627 -235.19627 -0.00022538188 -0.00017149838 -0.00096885401 0.00046420675 -235.19627 0 1814100 -235.19627 -235.19627 0.00022727788 0.00022850419 0.0002292049 0.00022412455 -235.19627 0 1814176 -235.19627 -235.19627 -2.0222643e-06 -2.6845598e-07 -2.1145719e-05 1.5347382e-05 -235.19627 0 Loop time of 0.678525 on 1 procs for 940 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194126024 -235.196274538 -235.196274538 Force two-norm initial, final = 1.02756 5.72435e-08 Force max component initial, final = 0.800729 4.54306e-08 Final line search alpha, max atom move = 1 4.54306e-08 Iterations, force evaluations = 940 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30398 | 0.30398 | 0.30398 | 0.0 | 44.80 Neigh | 0.22751 | 0.22751 | 0.22751 | 0.0 | 33.53 Comm | 0.075953 | 0.075953 | 0.075953 | 0.0 | 11.19 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.15 Other | | 0.06991 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 422 Dangerous builds = 350 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814176 -235.19754 -235.19754 248.41764 195.39414 207.60082 342.25796 -235.19754 0 1814200 -235.19911 -235.19911 -0.043416487 -1.2353248 4.621574 -3.5164987 -235.19911 0 1814300 -235.19917 -235.19917 -1.3291046 -2.8130593 -2.8371509 1.6628965 -235.19917 0 1814400 -235.19921 -235.19921 -0.47616324 -1.1354226 -1.1456024 0.85253531 -235.19921 0 1814500 -235.19923 -235.19923 0.19322076 0.49256255 -0.17109164 0.25819137 -235.19923 0 1814600 -235.19923 -235.19923 -0.016819488 -0.034506933 -0.0052734351 -0.010678097 -235.19923 0 1814700 -235.19923 -235.19923 -0.11025455 -0.10178311 -0.24039141 0.011410883 -235.19923 0 1814800 -235.19923 -235.19923 -0.017029712 -0.0092692777 -0.018581961 -0.023237897 -235.19923 0 1814900 -235.19923 -235.19923 -0.031969477 0.079071519 -0.089711288 -0.085268663 -235.19923 0 1815000 -235.19923 -235.19923 0.037167138 0.015879475 0.030319861 0.065302078 -235.19923 0 1815100 -235.19923 -235.19923 0.011257136 0.0042335281 0.012888112 0.016649767 -235.19923 0 1815200 -235.19923 -235.19923 0.049853257 0.02383879 0.04924897 0.076472012 -235.19923 0 1815300 -235.19923 -235.19923 -0.00077222451 -0.0032774431 0.00061882013 0.00034194942 -235.19923 0 1815327 -235.19923 -235.19923 0.0045356544 0.0019047478 0.0021867386 0.0095154768 -235.19923 0 Loop time of 0.666154 on 1 procs for 1151 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197537897 -235.19923336 -235.19923336 Force two-norm initial, final = 0.961072 2.47377e-05 Force max component initial, final = 0.735404 2.0448e-05 Final line search alpha, max atom move = 1 2.0448e-05 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40648 | 0.40648 | 0.40648 | 0.0 | 61.02 Neigh | 0.092824 | 0.092824 | 0.092824 | 0.0 | 13.93 Comm | 0.040014 | 0.040014 | 0.040014 | 0.0 | 6.01 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.03 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.18 Other | | 0.1254 | | | 18.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 370 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815327 -235.20096 -235.20096 216.23515 175.43056 180.50668 292.76822 -235.20096 0 1815400 -235.20209 -235.20209 -1.7550021 -0.56573383 -0.56224801 -4.1370245 -235.20209 0 1815500 -235.20213 -235.20213 -6.5354674 -4.8763217 -4.287537 -10.442543 -235.20213 0 1815600 -235.20215 -235.20215 -0.07128571 -0.97479782 -0.18576315 0.94670384 -235.20215 0 1815700 -235.20215 -235.20215 -0.13766354 -0.18340945 -0.10676834 -0.12281284 -235.20215 0 1815800 -235.20215 -235.20215 -0.056846293 -0.095307005 -0.034878512 -0.040353362 -235.20215 0 1815900 -235.20215 -235.20215 -0.10720791 -0.02269628 -0.19903857 -0.099888864 -235.20215 0 1816000 -235.20215 -235.20215 -0.031341684 -0.038611137 -0.009297541 -0.046116374 -235.20215 0 1816100 -235.20215 -235.20215 0.005429721 0.011133921 0.0091686185 -0.0040133765 -235.20215 0 1816200 -235.20215 -235.20215 0.0092095588 0.011262227 0.0093902941 0.0069761557 -235.20215 0 1816300 -235.20215 -235.20215 0.012660303 0.012222909 0.0072917879 0.018466213 -235.20215 0 1816400 -235.20215 -235.20215 -0.00084361335 -0.0004039265 -0.00096735528 -0.0011595583 -235.20215 0 1816500 -235.20215 -235.20215 5.1750908e-05 0.00023030864 -0.00011348096 3.8425048e-05 -235.20215 0 1816600 -235.20215 -235.20215 0.00079411137 0.00064574211 0.00095803672 0.00077855528 -235.20215 0 1816647 -235.20215 -235.20215 -8.1601529e-06 1.4003066e-05 -4.4078092e-05 5.5945671e-06 -235.20215 0 Loop time of 0.590471 on 1 procs for 1320 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200959632 -235.202147618 -235.202147618 Force two-norm initial, final = 0.833152 1.79044e-07 Force max component initial, final = 0.629267 9.4758e-08 Final line search alpha, max atom move = 1 9.4758e-08 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38518 | 0.38518 | 0.38518 | 0.0 | 65.23 Neigh | 0.0989 | 0.0989 | 0.0989 | 0.0 | 16.75 Comm | 0.036954 | 0.036954 | 0.036954 | 0.0 | 6.26 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.05 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.19 Other | | 0.06804 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 240 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816647 -235.20371 -235.20371 159.66746 132.01852 132.39449 214.58937 -235.20371 0 1816700 -235.20421 -235.20421 5.6037201 3.185224 3.1975081 10.428428 -235.20421 0 1816800 -235.20424 -235.20424 -6.0817161 -7.5735226 -7.5620498 -3.1095761 -235.20424 0 1816900 -235.20426 -235.20426 -2.1220191 -0.43095464 -0.43950528 -5.4955973 -235.20426 0 1817000 -235.2043 -235.2043 -42.55571 -40.496384 -40.486823 -46.683922 -235.2043 0 1817100 -235.20433 -235.20433 -0.16027857 0.36734886 0.60174378 -1.4499283 -235.20433 0 1817200 -235.20434 -235.20434 -0.79200388 -1.3352396 0.01622866 -1.0570007 -235.20434 0 1817300 -235.20434 -235.20434 0.0042059578 0.033644 -0.025128303 0.0041021769 -235.20434 0 1817400 -235.20434 -235.20434 -0.11001183 -0.1060531 -0.16782076 -0.05616163 -235.20434 0 1817500 -235.20434 -235.20434 -0.015961433 -0.032699476 0.0037442427 -0.018929066 -235.20434 0 1817600 -235.20434 -235.20434 -0.021900771 0.034773752 -0.048589206 -0.05188686 -235.20434 0 1817700 -235.20434 -235.20434 -0.0081500496 -0.0050797063 -0.0091335985 -0.010236844 -235.20434 0 1817800 -235.20434 -235.20434 0.011059641 0.030201463 0.0056602249 -0.0026827646 -235.20434 0 1817900 -235.20434 -235.20434 -0.020201548 -0.017437753 -0.023259701 -0.019907189 -235.20434 0 1818000 -235.20434 -235.20434 0.0015316966 -0.0011583967 0.0010455746 0.004707912 -235.20434 0 1818100 -235.20434 -235.20434 1.2855082e-05 -5.8469774e-05 2.0919271e-05 7.6115749e-05 -235.20434 0 1818129 -235.20434 -235.20434 -6.4392107e-06 -0.00023342809 0.00017431855 3.979191e-05 -235.20434 0 Loop time of 0.76615 on 1 procs for 1482 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203711126 -235.204337289 -235.204337289 Force two-norm initial, final = 0.614306 6.3434e-07 Force max component initial, final = 0.461358 5.01938e-07 Final line search alpha, max atom move = 1 5.01938e-07 Iterations, force evaluations = 1482 2963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38695 | 0.38695 | 0.38695 | 0.0 | 50.51 Neigh | 0.22499 | 0.22499 | 0.22499 | 0.0 | 29.37 Comm | 0.03894 | 0.03894 | 0.03894 | 0.0 | 5.08 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.04 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.18 Other | | 0.1136 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 738 Dangerous builds = 686 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818129 -235.20535 -235.20535 86.235419 70.962896 72.445419 115.29794 -235.20535 0 1818200 -235.20552 -235.20552 0.88953778 -0.48592608 0.25414898 2.9003904 -235.20552 0 1818300 -235.20553 -235.20553 0.3399028 1.2013151 0.071974929 -0.25358159 -235.20553 0 1818400 -235.20553 -235.20553 0.039736966 0.030104406 0.044725551 0.044380942 -235.20553 0 1818405 -235.20553 -235.20553 -0.0053531568 -0.0038039497 0.0014021982 -0.013657719 -235.20553 0 Loop time of 0.090203 on 1 procs for 276 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 = -235.205354494 -235.205527003 -235.205527003 Force two-norm initial, final = 0.331411 5.01162e-05 Force max component initial, final = 0.247935 2.9371e-05 Final line search alpha, max atom move = 1 2.9371e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059893 | 0.059893 | 0.059893 | 0.0 | 66.40 Neigh | 0.011605 | 0.011605 | 0.011605 | 0.0 | 12.87 Comm | 0.0049815 | 0.0049815 | 0.0049815 | 0.0 | 5.52 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.05 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.24 Other | | 0.01346 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818405 -235.20567 -235.20567 9.9889212 7.977167 8.6758997 13.313697 -235.20567 0 1818500 -235.20567 -235.20567 0.075753233 0.3579647 -0.088761497 -0.041943505 -235.20567 0 1818600 -235.20567 -235.20567 0.0068848441 0.013500009 0.021401047 -0.014246524 -235.20567 0 1818672 -235.20567 -235.20567 0.0047605102 -0.0047684306 0.0084297821 0.010620179 -235.20567 0 Loop time of 0.089597 on 1 procs for 267 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205666972 -235.205669113 -235.205669113 Force two-norm initial, final = 0.0383604 3.12398e-05 Force max component initial, final = 0.0286327 2.28401e-05 Final line search alpha, max atom move = 1 2.28401e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06582 | 0.06582 | 0.06582 | 0.0 | 73.46 Neigh | 0.0041687 | 0.0041687 | 0.0041687 | 0.0 | 4.65 Comm | 0.004545 | 0.004545 | 0.004545 | 0.0 | 5.07 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.04 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.28 Other | | 0.01477 | | | 16.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818672 -235.2047 -235.2047 -63.696441 -52.377051 -54.215624 -84.496649 -235.2047 0 1818700 -235.20474 -235.20474 -1.7605226 -6.2371772 -6.2017712 7.1573807 -235.20474 0 1818800 -235.20477 -235.20477 1.6686585 2.4421062 2.4355229 0.12834633 -235.20477 0 1818900 -235.20479 -235.20479 -0.041101857 -0.1312027 -0.20855752 0.21645466 -235.20479 0 1819000 -235.20479 -235.20479 -0.093183905 -0.11019862 -0.068892842 -0.10046025 -235.20479 0 1819100 -235.20479 -235.20479 0.004554551 0.0053388898 0.0053462971 0.002978466 -235.20479 0 1819200 -235.20479 -235.20479 0.068686118 0.031016763 0.076804198 0.098237395 -235.20479 0 1819300 -235.20479 -235.20479 0.036861007 0.029257823 0.055343695 0.025981502 -235.20479 0 1819400 -235.20479 -235.20479 0.00019351608 -0.00023209306 0.0012078798 -0.00039523848 -235.20479 0 1819500 -235.20479 -235.20479 -0.0012964481 -0.0015133765 -0.0013346175 -0.0010413502 -235.20479 0 1819600 -235.20479 -235.20479 -0.0011139817 -0.00097541529 -0.001118727 -0.0012478029 -235.20479 0 1819700 -235.20479 -235.20479 -0.0012504458 -0.001679539 -0.0010859104 -0.00098588813 -235.20479 0 1819795 -235.20479 -235.20479 8.1031636e-05 8.5504038e-05 9.8240932e-05 5.9349937e-05 -235.20479 0 Loop time of 0.540717 on 1 procs for 1123 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204699841 -235.204789774 -235.204789774 Force two-norm initial, final = 0.244364 4.45771e-07 Force max component initial, final = 0.181722 2.11271e-07 Final line search alpha, max atom move = 1 2.11271e-07 Iterations, force evaluations = 1123 2245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32887 | 0.32887 | 0.32887 | 0.0 | 60.82 Neigh | 0.11979 | 0.11979 | 0.11979 | 0.0 | 22.15 Comm | 0.028332 | 0.028332 | 0.028332 | 0.0 | 5.24 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.04 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.19 Other | | 0.06246 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 290 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819795 -235.20242 -235.20242 -142.34015 -119.35613 -119.49088 -188.17343 -235.20242 0 1819800 -235.2025 -235.2025 24.2517 24.857958 24.834273 23.06287 -235.2025 0 1819900 -235.20275 -235.20275 -11.134817 -14.485072 -14.481917 -4.4374613 -235.20275 0 1820000 -235.2028 -235.2028 -4.1097192 -1.2024818 -1.1987678 -9.9279081 -235.2028 0 1820100 -235.20282 -235.20282 3.2770136 1.9850266 1.9817164 5.8642976 -235.20282 0 1820200 -235.20286 -235.20286 0.1843676 -0.10210272 -0.10245868 0.75766421 -235.20286 0 1820300 -235.20288 -235.20288 2.9561608 3.9300212 6.4132861 -1.4748248 -235.20288 0 1820400 -235.20288 -235.20288 0.016022403 0.017151895 0.0053390984 0.025576216 -235.20288 0 1820500 -235.20288 -235.20288 -0.0055533971 -0.043510542 -0.0033614445 0.030211796 -235.20288 0 1820600 -235.20288 -235.20288 -0.009061971 -0.0063540079 -0.010356892 -0.010475013 -235.20288 0 1820672 -235.20288 -235.20288 -0.0010013796 -5.8201298e-05 -0.00032506241 -0.0026208752 -235.20288 0 Loop time of 0.601679 on 1 procs for 877 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202415138 -235.202880308 -235.202880308 Force two-norm initial, final = 0.545696 1.0489e-05 Force max component initial, final = 0.404663 5.63565e-06 Final line search alpha, max atom move = 1 5.63565e-06 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28518 | 0.28518 | 0.28518 | 0.0 | 47.40 Neigh | 0.19019 | 0.19019 | 0.19019 | 0.0 | 31.61 Comm | 0.071212 | 0.071212 | 0.071212 | 0.0 | 11.84 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.15 Other | | 0.05403 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 774 Dangerous builds = 731 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820672 -235.1991 -235.1991 -205.89525 -171.07247 -174.64348 -271.96979 -235.1991 0 1820700 -235.19954 -235.19954 -4.9355108 -19.325833 -19.434286 23.953587 -235.19954 0 1820800 -235.19987 -235.19987 4.4002703 9.6274633 9.676051 -6.1027034 -235.19987 0 1820900 -235.19995 -235.19995 -6.6083286 -5.9992136 -5.9938961 -7.8318762 -235.19995 0 1821000 -235.19999 -235.19999 -1.3137072 -4.1606659 -4.1882633 4.4078076 -235.19999 0 1821100 -235.20001 -235.20001 2.5358391 3.7741578 3.7864119 0.046947461 -235.20001 0 1821200 -235.20002 -235.20002 -3.4357336 -2.8679518 -2.862599 -4.5766499 -235.20002 0 1821300 -235.20003 -235.20003 -1.4194674 -3.0312956 -3.047247 1.8201405 -235.20003 0 1821400 -235.20007 -235.20007 -14.077823 -10.159786 -10.121106 -21.952578 -235.20007 0 1821500 -235.2001 -235.2001 -2.8714538 -4.3465491 -3.7565068 -0.51130557 -235.2001 0 1821600 -235.20011 -235.20011 -0.17966342 -0.13038026 -0.19629229 -0.2123177 -235.20011 0 1821700 -235.20011 -235.20011 -0.019348135 0.041803407 -0.09461074 -0.005237072 -235.20011 0 1821800 -235.20011 -235.20011 -0.010782276 -0.0092718182 -0.0010909165 -0.021984094 -235.20011 0 1821900 -235.20011 -235.20011 -0.0037637257 0.0093769895 -0.015441198 -0.0052269683 -235.20011 0 1822000 -235.20011 -235.20011 -0.0016675439 0.0081018838 -0.0029522232 -0.010152292 -235.20011 0 1822100 -235.20011 -235.20011 1.8479691e-05 0.00032415476 -0.00036694534 9.8229648e-05 -235.20011 0 1822186 -235.20011 -235.20011 0.00020534324 0.0002301725 0.00020384661 0.00018201062 -235.20011 0 Loop time of 0.947927 on 1 procs for 1514 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199103346 -235.20010608 -235.20010608 Force two-norm initial, final = 0.789036 7.68386e-07 Force max component initial, final = 0.584763 4.9479e-07 Final line search alpha, max atom move = 1 4.9479e-07 Iterations, force evaluations = 1514 3028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41012 | 0.41012 | 0.41012 | 0.0 | 43.26 Neigh | 0.34523 | 0.34523 | 0.34523 | 0.0 | 36.42 Comm | 0.081537 | 0.081537 | 0.081537 | 0.0 | 8.60 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.03 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.15 Other | | 0.1094 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1412 Dangerous builds = 1322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822186 -235.19564 -235.19564 -240.17942 -193.68956 -206.11821 -320.73047 -235.19564 0 1822200 -235.19601 -235.19601 19.978576 31.38543 31.39375 -2.8434524 -235.19601 0 1822300 -235.19672 -235.19672 -9.8232328 -8.3995405 -8.3607332 -12.709425 -235.19672 0 1822400 -235.19687 -235.19687 -2.7942116 -8.0066796 -8.2024032 7.8264479 -235.19687 0 1822500 -235.19693 -235.19693 2.2815574 4.4472202 4.5338986 -2.1364465 -235.19693 0 1822600 -235.19696 -235.19696 -5.5547441 -4.8656742 -4.8482433 -6.950315 -235.19696 0 1822700 -235.19698 -235.19698 -1.9273036 -4.1541093 -4.2406649 2.6128634 -235.19698 0 1822800 -235.19699 -235.19699 2.5136956 3.6291228 3.676175 0.23578921 -235.19699 0 1822900 -235.19706 -235.19706 -2.8910167 -10.363159 -10.602544 12.292653 -235.19706 0 1823000 -235.1971 -235.1971 -0.30935822 -4.3447184 0.11501992 3.3016239 -235.1971 0 1823100 -235.19711 -235.19711 2.0012531 2.4722423 1.3351212 2.1963957 -235.19711 0 1823192 -235.19711 -235.19711 -0.034097846 0.0055015727 -0.026084067 -0.081711044 -235.19711 0 Loop time of 0.827663 on 1 procs for 1006 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195641154 -235.197107644 -235.197107644 Force two-norm initial, final = 0.922432 0.000193817 Force max component initial, final = 0.689427 0.000175622 Final line search alpha, max atom move = 1 0.000175622 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27347 | 0.27347 | 0.27347 | 0.0 | 33.04 Neigh | 0.40072 | 0.40072 | 0.40072 | 0.0 | 48.42 Comm | 0.061328 | 0.061328 | 0.061328 | 0.0 | 7.41 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.12 Other | | 0.09098 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1436 Dangerous builds = 1352 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823192 -235.19258 -235.19258 -254.37577 -197.30253 -219.58744 -346.23735 -235.19258 0 1823200 -235.19291 -235.19291 30.921694 51.981726 50.142868 -9.3595116 -235.19291 0 1823300 -235.19416 -235.19416 -11.851233 -10.436549 -10.373023 -14.744127 -235.19416 0 1823400 -235.19422 -235.19422 -3.0439934 -6.5093748 -6.814825 4.1922196 -235.19422 0 1823500 -235.19425 -235.19425 2.6483511 4.3401638 4.4956157 -0.89072626 -235.19425 0 1823600 -235.19438 -235.19438 -4.2748453 -2.5975348 -2.4725098 -7.7544912 -235.19438 0 1823700 -235.19442 -235.19442 -4.3867905 -4.1275459 -2.9916221 -6.0412034 -235.19442 0 1823800 -235.19444 -235.19444 -3.2953638 -5.4592759 -1.914203 -2.5126126 -235.19444 0 1823900 -235.19444 -235.19444 0.025928023 0.16122225 -0.062569793 -0.020868391 -235.19444 0 1824000 -235.19444 -235.19444 -0.00086681295 -0.0023765001 0.00099965634 -0.0012235951 -235.19444 0 1824100 -235.19444 -235.19444 0.0065760806 -0.0060335487 0.00026173792 0.025500053 -235.19444 0 1824164 -235.19444 -235.19444 0.0021532497 0.0071962763 -5.9073707e-05 -0.00067745355 -235.19444 0 Loop time of 0.933428 on 1 procs for 972 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192584412 -235.194438248 -235.194438248 Force two-norm initial, final = 0.981291 2.27137e-05 Force max component initial, final = 0.744026 1.54584e-05 Final line search alpha, max atom move = 1 1.54584e-05 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42937 | 0.42937 | 0.42937 | 0.0 | 46.00 Neigh | 0.28459 | 0.28459 | 0.28459 | 0.0 | 30.49 Comm | 0.064228 | 0.064228 | 0.064228 | 0.0 | 6.88 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.10 Other | | 0.154 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 846 Dangerous builds = 797 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824164 -235.19131 -235.19131 -271.06189 -199.48635 -222.70928 -390.99004 -235.19131 0 1824200 -235.19441 -235.19441 -5.1578552 -21.404921 -23.499055 29.43041 -235.19441 0 1824300 -235.19454 -235.19454 -1.76064 -3.5857456 -3.6455952 1.949421 -235.19454 0 1824400 -235.19455 -235.19455 2.4852815 3.4362104 3.4816736 0.5379605 -235.19455 0 1824500 -235.19456 -235.19456 -3.1761081 -2.6095103 -2.6193722 -4.2994419 -235.19456 0 1824600 -235.19472 -235.19472 -0.2151085 -0.079318132 -0.16277318 -0.40323418 -235.19472 0 1824700 -235.19473 -235.19473 -0.045831627 -0.039819863 0.017263893 -0.11493891 -235.19473 0 1824800 -235.19473 -235.19473 0.36534314 0.39605665 0.25479483 0.44517794 -235.19473 0 1824900 -235.19473 -235.19473 -0.00010176677 0.00043507002 0.00053258877 -0.0012729591 -235.19473 0 Loop time of 0.535122 on 1 procs for 736 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191308034 -235.194730323 -235.194730323 Force two-norm initial, final = 1.06241 7.69335e-06 Force max component initial, final = 0.83991 2.73462e-06 Final line search alpha, max atom move = 1 2.73462e-06 Iterations, force evaluations = 736 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24541 | 0.24541 | 0.24541 | 0.0 | 45.86 Neigh | 0.21207 | 0.21207 | 0.21207 | 0.0 | 39.63 Comm | 0.024457 | 0.024457 | 0.024457 | 0.0 | 4.57 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.12 Other | | 0.0524 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 672 Dangerous builds = 595 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824900 -235.20319 -235.20319 -299.55113 -199.95677 -221.11673 -477.5799 -235.20319 0 1825000 -235.20955 -235.20955 -12.148339 -10.54063 -10.567315 -15.337073 -235.20955 0 1825100 -235.20964 -235.20964 -3.6494011 -8.0050495 -8.2429253 5.2997716 -235.20964 0 1825200 -235.20969 -235.20969 3.4839137 6.070947 6.2246531 -1.8438591 -235.20969 0 1825300 -235.20974 -235.20974 -7.5459119 -6.5782681 -6.5928394 -9.4666283 -235.20974 0 1825400 -235.20978 -235.20978 -2.5842458 -5.6769658 -5.8400494 3.764278 -235.20978 0 1825500 -235.20981 -235.20981 2.6627606 4.6286317 4.7450005 -1.3853505 -235.20981 0 1825600 -235.20984 -235.20984 -5.9821254 -5.2168333 -5.2285542 -7.5009886 -235.20984 0 1825700 -235.20986 -235.20986 -2.0483312 -4.5348433 -4.6640702 3.0539198 -235.20986 0 1825800 -235.20988 -235.20988 2.3610164 3.9710919 4.0667472 -0.95478987 -235.20988 0 1825900 -235.2099 -235.2099 -5.0051708 -4.3173201 -4.3249468 -6.3732455 -235.2099 0 1826000 -235.20992 -235.20992 -1.9675686 -4.115139 -4.2279505 2.4403837 -235.20992 0 1826100 -235.20993 -235.20993 2.4038106 3.6967 3.7770747 -0.26234284 -235.20993 0 1826200 -235.20995 -235.20995 -4.2653519 -3.6313977 -3.635752 -5.5289061 -235.20995 0 1826300 -235.20996 -235.20996 -1.837857 -3.7458862 -3.8466157 2.078931 -235.20996 0 1826400 -235.20997 -235.20997 2.4036422 3.4666223 3.535838 0.20846633 -235.20997 0 1826500 -235.20998 -235.20998 -3.6590037 -3.0688346 -3.0704836 -4.837693 -235.20998 0 1826600 -235.20999 -235.20999 -1.6244641 -3.3520138 -3.4426653 1.9212867 -235.20999 0 1826700 -235.21 -235.21 2.4890936 3.3790357 3.4405205 0.64772465 -235.21 0 1826800 -235.21001 -235.21001 -3.0759849 -2.49948 -2.4972288 -4.2312458 -235.21001 0 1826900 -235.21002 -235.21002 -1.4443563 -3.0122956 -3.094199 1.7734256 -235.21002 0 1827000 -235.21003 -235.21003 2.6786882 3.4265184 3.4827282 1.1268179 -235.21003 0 1827100 -235.21004 -235.21004 -2.8322903 -2.2016543 -2.1951158 -4.1001009 -235.21004 0 1827200 -235.21004 -235.21004 -1.4068481 -2.8209977 -2.8955954 1.4960489 -235.21004 0 1827300 -235.21005 -235.21005 2.9143293 3.5017588 3.5523191 1.6889099 -235.21005 0 1827400 -235.21007 -235.21007 -30.397511 -22.956126 -22.863336 -45.373072 -235.21007 0 1827500 -235.21022 -235.21022 -1.8939332 -2.0774044 -1.1715101 -2.432885 -235.21022 0 1827600 -235.21022 -235.21022 0.22518994 -0.84551596 0.27729074 1.243795 -235.21022 0 1827700 -235.21022 -235.21022 -0.0073988276 -0.039372792 -0.048046773 0.065223082 -235.21022 0 1827800 -235.21022 -235.21022 0.017156642 0.016241087 0.017874319 0.01735452 -235.21022 0 1827900 -235.21022 -235.21022 0.030925288 0.038143991 0.051953305 0.0026785683 -235.21022 0 1828000 -235.21022 -235.21022 0.0086196374 0.019303201 0.0087517605 -0.002196049 -235.21022 0 1828100 -235.21022 -235.21022 -0.00085074252 -0.00068468474 -0.0041124706 0.0022449278 -235.21022 0 1828200 -235.21022 -235.21022 -0.00095135161 -0.0047024899 -0.0024922108 0.0043406459 -235.21022 0 1828300 -235.21022 -235.21022 -0.0027066532 -0.0025626246 -0.0011650817 -0.0043922532 -235.21022 0 1828400 -235.21022 -235.21022 -0.0089942761 -0.0062229345 -0.0098716778 -0.010888216 -235.21022 0 1828500 -235.21022 -235.21022 -0.0011635512 -0.0011657115 -0.00079810399 -0.0015268383 -235.21022 0 1828600 -235.21022 -235.21022 5.636002e-06 4.8306894e-06 5.8651001e-06 6.2122164e-06 -235.21022 0 1828700 -235.21022 -235.21022 6.0930745e-10 7.0230089e-09 -8.5476956e-09 3.352609e-09 -235.21022 0 1828704 -235.21022 -235.21022 -3.4991026e-09 -3.5923712e-09 -2.5570668e-09 -4.3478699e-09 -235.21022 0 Loop time of 2.82476 on 1 procs for 3804 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203186243 -235.210221376 -235.210221376 Force two-norm initial, final = 1.21817 2.58345e-11 Force max component initial, final = 1.02549 9.33765e-12 Final line search alpha, max atom move = 1 9.33765e-12 Iterations, force evaluations = 3804 7607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1328 | 1.1328 | 1.1328 | 0.0 | 40.10 Neigh | 1.2307 | 1.2307 | 1.2307 | 0.0 | 43.57 Comm | 0.18106 | 0.18106 | 0.18106 | 0.0 | 6.41 Output | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.02 Modify | 0.0036652 | 0.0036652 | 0.0036652 | 0.0 | 0.13 Other | | 0.2759 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 4515 Dangerous builds = 4215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828704 -235.23447 -235.23447 -244.68993 -130.4616 -183.18961 -420.41859 -235.23447 0 1828800 -235.23818 -235.23818 -30.04119 -26.417934 -26.033334 -37.672303 -235.23818 0 1828900 -235.23858 -235.23858 -7.0599888 -14.979419 -16.737637 10.537089 -235.23858 0 1829000 -235.23877 -235.23877 6.0342813 9.9439179 10.898693 -2.7397671 -235.23877 0 1829100 -235.23889 -235.23889 -11.209578 -9.989294 -9.8570366 -13.782404 -235.23889 0 1829200 -235.23897 -235.23897 -3.7673474 -7.7547402 -8.6595128 5.1122108 -235.23897 0 1829300 -235.23902 -235.23902 3.5078547 5.6705554 6.1986243 -1.3456157 -235.23902 0 1829400 -235.23906 -235.23906 -7.2062133 -6.3778128 -6.2818376 -8.9589894 -235.23906 0 1829500 -235.23937 -235.23937 0.27954498 0.57557845 0.64413587 -0.38107937 -235.23937 0 1829600 -235.23942 -235.23942 0.15833801 0.022310264 0.00032415134 0.45237963 -235.23942 0 1829700 -235.23943 -235.23943 -0.071344029 -0.025871967 -0.027072165 -0.16108796 -235.23943 0 1829800 -235.23943 -235.23943 -0.053082671 -0.077507595 0.055025039 -0.13676546 -235.23943 0 1829890 -235.23943 -235.23943 0.0038925506 0.0030813699 0.0039804896 0.0046157922 -235.23943 0 Loop time of 0.878819 on 1 procs for 1186 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.234466865 -235.239429401 -235.239429401 Force two-norm initial, final = 1.03211 1.53135e-05 Force max component initial, final = 0.902266 9.90818e-06 Final line search alpha, max atom move = 1 9.90818e-06 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3588 | 0.3588 | 0.3588 | 0.0 | 40.83 Neigh | 0.38618 | 0.38618 | 0.38618 | 0.0 | 43.94 Comm | 0.055876 | 0.055876 | 0.055876 | 0.0 | 6.36 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.14 Other | | 0.07655 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1501 Dangerous builds = 1377 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829890 -235.26997 -235.26997 -231.27535 -114.31332 -174.15085 -405.3619 -235.26997 0 1829900 -235.27201 -235.27201 -56.891809 -72.497744 -77.615127 -20.562555 -235.27201 0 1830000 -235.27472 -235.27472 11.683684 7.0693326 4.8955967 23.086122 -235.27472 0 1830100 -235.27488 -235.27488 -15.073764 -17.929776 -19.66144 -7.6300755 -235.27488 0 1830200 -235.27499 -235.27499 -6.0400939 -2.7990443 -1.1731638 -14.148074 -235.27499 0 1830300 -235.27509 -235.27509 6.0840341 3.4993463 2.2432494 12.509507 -235.27509 0 1830400 -235.27515 -235.27515 -9.1380529 -10.869897 -11.930097 -4.6141645 -235.27515 0 1830500 -235.27519 -235.27519 -3.8053139 -1.7485991 -0.70700736 -8.9603352 -235.27519 0 1830600 -235.27524 -235.27524 -1.9590664 -4.7384533 -6.2691269 5.130381 -235.27524 0 1830700 -235.27527 -235.27527 2.6992779 3.9389239 4.6501744 -0.49126459 -235.27527 0 1830800 -235.27529 -235.27529 -5.4537273 -4.8923979 -4.6755644 -6.7932198 -235.27529 0 1830900 -235.27531 -235.27531 -2.1398475 -4.001095 -5.0292459 2.6107985 -235.27531 0 1831000 -235.27533 -235.27533 2.303168 3.3970149 4.0240003 -0.51151135 -235.27533 0 1831100 -235.27535 -235.27535 -4.4181667 -3.9012541 -3.6915714 -5.6616745 -235.27535 0 1831200 -235.27536 -235.27536 -1.8624133 -3.4243232 -4.2907476 2.1278309 -235.27536 0 1831300 -235.27537 -235.27537 2.315954 3.181969 3.6866177 0.079275297 -235.27537 0 1831400 -235.27538 -235.27538 -3.7067375 -3.2321264 -3.0337697 -4.8543165 -235.27538 0 1831500 -235.27539 -235.27539 -1.6359594 -3.0223349 -3.792687 1.9071436 -235.27539 0 1831600 -235.2754 -235.2754 2.4078189 3.1135254 3.5332839 0.57664749 -235.2754 0 1831700 -235.27541 -235.27541 -3.0637839 -2.5973163 -2.3930068 -4.2010287 -235.27541 0 1831800 -235.27542 -235.27542 -1.4391591 -2.6747649 -3.3621827 1.7194702 -235.27542 0 1831900 -235.27543 -235.27543 2.6506479 3.2280051 3.5823804 1.1415581 -235.27543 0 1832000 -235.27544 -235.27544 -2.7928894 -2.2730519 -2.0354557 -4.0701607 -235.27544 0 1832100 -235.27544 -235.27544 -1.4055798 -2.4989303 -3.1101714 1.3923622 -235.27544 0 1832200 -235.27545 -235.27545 3.0569975 3.4953674 3.7810601 1.8945649 -235.27545 0 1832300 -235.27546 -235.27546 -2.7258681 -2.065704 -1.7509572 -4.3609432 -235.27546 0 1832400 -235.27559 -235.27559 -0.36518178 0.33185528 0.33380588 -1.7612065 -235.27559 0 1832500 -235.2756 -235.2756 -0.98194571 -0.87747467 -1.1010495 -0.96731298 -235.2756 0 1832600 -235.2756 -235.2756 0.10667277 1.5509567 0.76717037 -1.9981088 -235.2756 0 1832700 -235.2756 -235.2756 0.012807442 0.016958058 0.010890118 0.010574151 -235.2756 0 1832800 -235.2756 -235.2756 0.00094701153 0.002544152 0.0013155001 -0.0010186175 -235.2756 0 1832900 -235.2756 -235.2756 0.0072884311 0.011456893 0.0076295162 0.0027788843 -235.2756 0 1833000 -235.2756 -235.2756 0.0099151976 0.01339104 0.0080446098 0.0083099427 -235.2756 0 1833100 -235.2756 -235.2756 0.00058849932 0.00035026134 0.00077045607 0.00064478056 -235.2756 0 1833120 -235.2756 -235.2756 0.00046692836 0.0010924158 0.0029668229 -0.0026584535 -235.2756 0 Loop time of 2.24261 on 1 procs for 3230 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.269967803 -235.275604958 -235.275604958 Force two-norm initial, final = 0.987572 8.93777e-06 Force max component initial, final = 0.869578 6.36238e-06 Final line search alpha, max atom move = 1 6.36238e-06 Iterations, force evaluations = 3230 6460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92611 | 0.92611 | 0.92611 | 0.0 | 41.30 Neigh | 0.9588 | 0.9588 | 0.9588 | 0.0 | 42.75 Comm | 0.15617 | 0.15617 | 0.15617 | 0.0 | 6.96 Output | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.03 Modify | 0.0031738 | 0.0031738 | 0.0031738 | 0.0 | 0.14 Other | | 0.1978 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 4152 Dangerous builds = 3724 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833120 -235.31237 -235.31237 -219.54036 -97.853093 -164.59299 -396.175 -235.31237 0 1833200 -235.31712 -235.31712 12.34156 7.546342 3.8068857 25.671453 -235.31712 0 1833300 -235.31731 -235.31731 -16.434608 -19.052317 -21.949633 -8.3018746 -235.31731 0 1833400 -235.31744 -235.31744 -5.9039582 -3.115641 -0.58927694 -14.006957 -235.31744 0 1833500 -235.31754 -235.31754 8.0013304 5.5378322 3.4259143 15.040245 -235.31754 0 1833600 -235.31761 -235.31761 -9.7892107 -11.342382 -13.079891 -4.9453589 -235.31761 0 1833700 -235.31766 -235.31766 -3.7005578 -1.9449645 -0.33849431 -8.8182145 -235.31766 0 1833800 -235.3177 -235.3177 4.4855257 2.6965814 1.1013717 9.658624 -235.3177 0 1833900 -235.31793 -235.31793 2.5465229 3.0101937 3.5280977 1.1012774 -235.31793 0 1834000 -235.31805 -235.31805 -3.7220832 2.07981 7.3256569 -20.571717 -235.31805 0 1834100 -235.31808 -235.31808 0.029964944 -2.1152033 1.7348587 0.47023937 -235.31808 0 1834200 -235.31808 -235.31808 0.75920489 -0.17213077 1.1563831 1.2933623 -235.31808 0 1834300 -235.31808 -235.31808 -0.033892683 0.13110992 -0.23701923 0.0042312628 -235.31808 0 1834400 -235.31809 -235.31809 -0.016440474 -0.011477793 -0.025482941 -0.01236069 -235.31809 0 1834500 -235.31809 -235.31809 -0.033015584 -0.065297146 -0.033184699 -0.00056490574 -235.31809 0 1834600 -235.31809 -235.31809 0.00079974829 -1.3313866e-05 0.0038975641 -0.0014850054 -235.31809 0 1834700 -235.31809 -235.31809 0.00025585457 0.0002523337 -3.0007884e-05 0.0005452379 -235.31809 0 1834742 -235.31809 -235.31809 0.0020909704 0.0025743531 0.0020526922 0.0016458659 -235.31809 0 Loop time of 0.919523 on 1 procs for 1622 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 = -235.312367452 -235.318085261 -235.318085261 Force two-norm initial, final = 0.954357 8.43113e-06 Force max component initial, final = 0.849469 5.51495e-06 Final line search alpha, max atom move = 1 5.51495e-06 Iterations, force evaluations = 1622 3244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44182 | 0.44182 | 0.44182 | 0.0 | 48.05 Neigh | 0.3177 | 0.3177 | 0.3177 | 0.0 | 34.55 Comm | 0.057222 | 0.057222 | 0.057222 | 0.0 | 6.22 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.03 Modify | 0.0015974 | 0.0015974 | 0.0015974 | 0.0 | 0.17 Other | | 0.1009 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1440 Dangerous builds = 1265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834742 -235.3568 -235.3568 -175.19738 -70.033811 -116.60894 -338.9494 -235.3568 0 1834800 -235.3591 -235.3591 33.273145 21.873894 9.5663716 68.379169 -235.3591 0 1834900 -235.36012 -235.36012 -30.937045 -35.174361 -41.753087 -15.883687 -235.36012 0 1835000 -235.36047 -235.36047 -8.661648 -5.014143 -0.66425439 -20.306547 -235.36047 0 1835100 -235.36065 -235.36065 5.3435481 1.7213591 -2.599767 16.909052 -235.36065 0 1835200 -235.36075 -235.36075 -11.590045 -13.19163 -15.631483 -5.9470229 -235.36075 0 1835300 -235.36081 -235.36081 -4.1194262 -2.3466022 -0.26379274 -9.7478836 -235.36081 0 1835400 -235.36086 -235.36086 4.8832621 3.0938117 1.069096 10.486879 -235.36086 0 1835500 -235.36093 -235.36093 4.7740099 6.1397601 8.0688765 0.11339298 -235.36093 0 1835600 -235.36096 -235.36096 -5.3241232 -4.8917572 -4.5502638 -6.5303485 -235.36096 0 1835700 -235.36098 -235.36098 -2.2971097 -3.7373655 -5.6276135 2.4736498 -235.36098 0 1835800 -235.361 -235.361 23.272413 22.222839 21.780717 25.813683 -235.361 0 1835900 -235.3612 -235.3612 -0.27733177 0.053130186 -0.1224063 -0.76271919 -235.3612 0 1836000 -235.36122 -235.36122 -9.0592357 -9.0446948 -3.5093348 -14.623678 -235.36122 0 1836100 -235.36123 -235.36123 0.053684053 0.076439025 0.034435794 0.05017734 -235.36123 0 1836200 -235.36123 -235.36123 -0.28686675 -0.22573204 -0.35046364 -0.28440457 -235.36123 0 1836300 -235.36123 -235.36123 0.013650701 0.021944217 0.0085628303 0.010445056 -235.36123 0 1836334 -235.36123 -235.36123 -0.00059503876 0.00085904131 -0.0016027302 -0.0010414274 -235.36123 0 Loop time of 1.04163 on 1 procs for 1592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.356799348 -235.361227545 -235.361227545 Force two-norm initial, final = 0.793113 1.21085e-05 Force max component initial, final = 0.726431 3.60967e-06 Final line search alpha, max atom move = 1 3.60967e-06 Iterations, force evaluations = 1592 3183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42279 | 0.42279 | 0.42279 | 0.0 | 40.59 Neigh | 0.45073 | 0.45073 | 0.45073 | 0.0 | 43.27 Comm | 0.068094 | 0.068094 | 0.068094 | 0.0 | 6.54 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.03 Modify | 0.0014825 | 0.0014825 | 0.0014825 | 0.0 | 0.14 Other | | 0.09826 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1920 Dangerous builds = 1701 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836334 -235.39726 -235.39726 -150.61144 -101.84049 -53.682697 -296.31113 -235.39726 0 1836400 -235.39956 -235.39956 -23.483113 -12.82524 -2.9873671 -54.636733 -235.39956 0 1836500 -235.40047 -235.40047 17.317564 11.128295 4.9781567 35.84624 -235.40047 0 1836600 -235.40078 -235.40078 -18.179767 -20.85589 -24.31214 -9.3712694 -235.40078 0 1836700 -235.40092 -235.40092 -5.3476707 -3.0021176 -0.44788679 -12.593008 -235.40092 0 1836800 -235.40099 -235.40099 5.8625534 3.7176313 1.3948672 12.475162 -235.40099 0 1836900 -235.40104 -235.40104 -8.5636209 -9.8094226 -11.474706 -4.4067339 -235.40104 0 1837000 -235.40108 -235.40108 -3.1664456 -1.8064963 -0.28410368 -7.4087369 -235.40108 0 1837100 -235.40127 -235.40127 -1.4347451 -1.6995335 -2.0397024 -0.56499954 -235.40127 0 1837200 -235.40136 -235.40136 -0.71629093 -0.21921715 0.63741903 -2.5670747 -235.40136 0 1837300 -235.40136 -235.40136 0.098492505 0.12602266 0.0079047717 0.16155008 -235.40136 0 1837400 -235.40136 -235.40136 0.00048239826 0.0042917774 0.0033489385 -0.0061935212 -235.40136 0 1837500 -235.40136 -235.40136 -1.5032408e-06 -3.4531487e-06 -3.8086489e-06 2.7520751e-06 -235.40136 0 1837527 -235.40136 -235.40136 -2.5856046e-07 2.3585827e-06 -5.5500945e-08 -3.0787631e-06 -235.40136 0 Loop time of 0.716668 on 1 procs for 1193 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.397264204 -235.401361606 -235.401361606 Force two-norm initial, final = 0.69266 1.10163e-08 Force max component initial, final = 0.634806 6.59818e-09 Final line search alpha, max atom move = 1 6.59818e-09 Iterations, force evaluations = 1193 2385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30233 | 0.30233 | 0.30233 | 0.0 | 42.19 Neigh | 0.29928 | 0.29928 | 0.29928 | 0.0 | 41.76 Comm | 0.045433 | 0.045433 | 0.045433 | 0.0 | 6.34 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.03 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.15 Other | | 0.06832 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1316 Dangerous builds = 1166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837527 -235.43206 -235.43206 -86.654828 -58.933706 10.941391 -211.97217 -235.43206 0 1837600 -235.43443 -235.43443 -14.850586 -17.330382 -19.580301 -7.6410755 -235.43443 0 1837700 -235.43452 -235.43452 -4.9116627 -2.6493599 -0.8332958 -11.252333 -235.43452 0 1837800 -235.43457 -235.43457 4.8624982 3.0374961 1.5553448 9.9946536 -235.43457 0 1837900 -235.4346 -235.4346 -6.6161263 -7.6941134 -8.7063924 -3.4478732 -235.4346 0 1838000 -235.43462 -235.43462 -2.771981 -1.4527424 -0.35733384 -6.5058667 -235.43462 0 1838100 -235.43464 -235.43464 3.2539285 2.2989231 1.5194345 5.9434278 -235.43464 0 1838200 -235.43465 -235.43465 -4.1666818 -4.7950747 -5.3948587 -2.3101119 -235.43465 0 1838300 -235.43466 -235.43466 -1.5892929 -0.63130324 0.17753383 -4.3141094 -235.43466 0 1838400 -235.43467 -235.43467 2.7645359 2.0730667 1.5102638 4.7102773 -235.43467 0 1838500 -235.43468 -235.43468 -2.6486281 -3.1642232 -3.6482735 -1.1333878 -235.43468 0 1838600 -235.43469 -235.43469 -0.73773355 0.44621754 1.4674623 -4.1268804 -235.43469 0 1838700 -235.43477 -235.43477 -5.1916222 -4.3435322 -3.944216 -7.2871185 -235.43477 0 1838800 -235.43478 -235.43478 -0.036431493 -0.20595936 0.08368404 0.012980841 -235.43478 0 1838900 -235.43478 -235.43478 -1.667186 -1.4907711 -1.7689643 -1.7418227 -235.43478 0 1839000 -235.43478 -235.43478 -0.0049544509 -0.0037738823 -0.006837876 -0.0042515946 -235.43478 0 1839100 -235.43478 -235.43478 -0.0066289281 -0.0080166235 -0.0084560284 -0.0034141323 -235.43478 0 1839200 -235.43478 -235.43478 0.0023103704 0.0028657191 0.0012892206 0.0027761716 -235.43478 0 1839236 -235.43478 -235.43478 0.0018465841 0.0029463658 0.00094901954 0.0016443669 -235.43478 0 Loop time of 1.04268 on 1 procs for 1709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.43206422 -235.434776569 -235.434776569 Force two-norm initial, final = 0.483463 7.63893e-06 Force max component initial, final = 0.453978 6.30883e-06 Final line search alpha, max atom move = 1 6.30883e-06 Iterations, force evaluations = 1709 3418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43675 | 0.43675 | 0.43675 | 0.0 | 41.89 Neigh | 0.43459 | 0.43459 | 0.43459 | 0.0 | 41.68 Comm | 0.068321 | 0.068321 | 0.068321 | 0.0 | 6.55 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.03 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.15 Other | | 0.1011 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1870 Dangerous builds = 1668 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839236 -235.45548 -235.45548 -23.546472 -24.091747 53.335614 -99.883285 -235.45548 0 1839300 -235.45615 -235.45615 5.2667346 8.5811527 9.9750355 -2.7559844 -235.45615 0 1839400 -235.45623 -235.45623 -7.3262049 -6.610721 -6.3483206 -9.0195731 -235.45623 0 1839500 -235.45625 -235.45625 -1.8015712 -3.4138672 -4.1442331 2.1533866 -235.45625 0 1839600 -235.45628 -235.45628 -2.0747173 -0.18704701 0.65447205 -6.6915771 -235.45628 0 1839700 -235.4563 -235.4563 -0.70544367 1.2582059 2.1265665 -5.5011034 -235.4563 0 1839800 -235.4563 -235.4563 0.055737827 0.19239174 -0.064348301 0.039170041 -235.4563 0 1839900 -235.4563 -235.4563 0.012892579 0.0016989403 0.016380252 0.020598546 -235.4563 0 1840000 -235.4563 -235.4563 0.12336074 0.11515386 0.15184977 0.10307859 -235.4563 0 1840100 -235.4563 -235.4563 -0.011493928 -0.01715812 -0.012550753 -0.004772911 -235.4563 0 1840200 -235.4563 -235.4563 0.0022208537 0.0026229477 0.0047410452 -0.00070143165 -235.4563 0 1840300 -235.4563 -235.4563 -0.0029482293 -0.0030363723 -0.0028686828 -0.0029396327 -235.4563 0 1840400 -235.4563 -235.4563 -3.1251354e-05 0.00065756234 -0.00021237763 -0.00053893878 -235.4563 0 Loop time of 0.541894 on 1 procs for 1164 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.455480173 -235.456300879 -235.456300879 Force two-norm initial, final = 0.25514 2.07057e-06 Force max component initial, final = 0.213885 1.40816e-06 Final line search alpha, max atom move = 1 1.40816e-06 Iterations, force evaluations = 1164 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30078 | 0.30078 | 0.30078 | 0.0 | 55.50 Neigh | 0.14008 | 0.14008 | 0.14008 | 0.0 | 25.85 Comm | 0.032048 | 0.032048 | 0.032048 | 0.0 | 5.91 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.04 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.21 Other | | 0.06763 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 660 Dangerous builds = 578 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840400 -235.46326 -235.46326 31.642566 -1.8520587 73.386954 23.392803 -235.46326 0 1840500 -235.4633 -235.4633 -0.024865166 0.017496618 -0.18648814 0.094396027 -235.4633 0 1840600 -235.4633 -235.4633 0.29816082 0.50632688 0.24022515 0.14793043 -235.4633 0 1840700 -235.4633 -235.4633 -0.0040569554 -0.010284389 0.002510241 -0.0043967183 -235.4633 0 1840800 -235.4633 -235.4633 -0.0089117157 -0.0082730286 -0.0085330413 -0.0099290773 -235.4633 0 1840900 -235.4633 -235.4633 -0.00012183495 -0.0002429089 -0.0003009333 0.00017833734 -235.4633 0 1841000 -235.4633 -235.4633 0.00038803977 0.00034708853 0.00034264029 0.00047439048 -235.4633 0 1841100 -235.4633 -235.4633 1.0193135e-05 4.2253985e-05 8.3201746e-05 -9.4876326e-05 -235.4633 0 1841200 -235.4633 -235.4633 5.6398813e-06 2.4099259e-05 3.1477005e-05 -3.8656619e-05 -235.4633 0 1841300 -235.4633 -235.4633 4.561477e-05 3.6089425e-05 3.7033224e-05 6.372166e-05 -235.4633 0 1841361 -235.4633 -235.4633 -2.8915822e-05 -3.2017907e-05 -3.1500738e-05 -2.3228821e-05 -235.4633 0 Loop time of 0.3086 on 1 procs for 961 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.463257947 -235.463296212 -235.463296212 Force two-norm initial, final = 0.165033 1.08526e-07 Force max component initial, final = 0.157143 6.85818e-08 Final line search alpha, max atom move = 1 6.85818e-08 Iterations, force evaluations = 961 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23811 | 0.23811 | 0.23811 | 0.0 | 77.16 Neigh | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.40 Comm | 0.014748 | 0.014748 | 0.014748 | 0.0 | 4.78 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.06 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.28 Other | | 0.05346 | | | 17.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 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 : 1841361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841361 -235.45924 -235.45924 77.885515 22.711499 76.188485 134.75656 -235.45924 0 1841400 -235.46012 -235.46012 6.1381481 8.2614199 7.9388121 2.2142124 -235.46012 0 1841500 -235.46017 -235.46017 -1.206313 -2.7089171 -2.5366618 1.6266399 -235.46017 0 1841600 -235.46021 -235.46021 -1.1228803 -0.9699956 -0.98433716 -1.4143082 -235.46021 0 1841700 -235.46022 -235.46022 0.12055676 0.1454571 0.054526184 0.16168699 -235.46022 0 1841800 -235.46022 -235.46022 0.020252112 -0.0041766186 0.015263233 0.049669722 -235.46022 0 1841900 -235.46022 -235.46022 0.028040432 0.05818362 0.0054651842 0.020472491 -235.46022 0 1841921 -235.46022 -235.46022 -0.0072901597 -0.0084146683 -0.0088805977 -0.004575213 -235.46022 0 Loop time of 0.295702 on 1 procs for 560 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 = -235.459239677 -235.460217085 -235.460217085 Force two-norm initial, final = 0.340192 3.42898e-05 Force max component initial, final = 0.288575 1.90187e-05 Final line search alpha, max atom move = 1 1.90187e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16711 | 0.16711 | 0.16711 | 0.0 | 56.51 Neigh | 0.076669 | 0.076669 | 0.076669 | 0.0 | 25.93 Comm | 0.016543 | 0.016543 | 0.016543 | 0.0 | 5.59 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.04 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.20 Other | | 0.03469 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 352 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841921 -235.45225 -235.45225 85.714689 26.262443 67.022578 163.85904 -235.45225 0 1842000 -235.45366 -235.45366 -0.98087858 4.0105123 2.9789548 -9.9321029 -235.45366 0 1842100 -235.4537 -235.4537 -0.73618839 -0.87505626 -0.23521679 -1.0982921 -235.4537 0 1842200 -235.4537 -235.4537 0.55180444 0.42299971 0.74277655 0.48963706 -235.4537 0 1842300 -235.4537 -235.4537 0.0017456453 0.0059896082 0.001876718 -0.0026293904 -235.4537 0 1842400 -235.4537 -235.4537 0.023593507 0.022746283 0.028367538 0.019666701 -235.4537 0 1842500 -235.4537 -235.4537 -0.00049014988 0.0027437105 -0.0079243095 0.0037101494 -235.4537 0 1842600 -235.4537 -235.4537 -0.00040589568 -0.00915415 -0.0042439421 0.012180405 -235.4537 0 1842700 -235.4537 -235.4537 -0.0083843759 -0.0080024792 -0.01300418 -0.0041464682 -235.4537 0 1842800 -235.4537 -235.4537 0.0025721009 0.0068311558 0.0012892341 -0.00040408728 -235.4537 0 1842873 -235.4537 -235.4537 -0.00049339662 0.00029483204 -0.00067682366 -0.0010981982 -235.4537 0 Loop time of 0.337947 on 1 procs for 952 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.452254714 -235.453704391 -235.453704391 Force two-norm initial, final = 0.390872 6.07974e-06 Force max component initial, final = 0.350957 2.35161e-06 Final line search alpha, max atom move = 1 2.35161e-06 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23412 | 0.23412 | 0.23412 | 0.0 | 69.28 Neigh | 0.032272 | 0.032272 | 0.032272 | 0.0 | 9.55 Comm | 0.017949 | 0.017949 | 0.017949 | 0.0 | 5.31 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.05 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.26 Other | | 0.05257 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 140 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842873 -235.44204 -235.44204 38.464053 -22.552852 43.484201 94.46081 -235.44204 0 1842900 -235.44251 -235.44251 25.625642 21.161819 20.645783 35.069324 -235.44251 0 1843000 -235.44254 -235.44254 -1.6703796 -2.3153787 -0.97730967 -1.7184505 -235.44254 0 1843100 -235.44254 -235.44254 0.052956743 0.016686068 -0.0063701023 0.14855426 -235.44254 0 1843200 -235.44254 -235.44254 -0.14651996 -0.16112715 -0.20619072 -0.072242022 -235.44254 0 1843300 -235.44254 -235.44254 0.00027137559 0.0029809571 -0.00043282395 -0.0017340063 -235.44254 0 1843400 -235.44254 -235.44254 0.00014725877 -7.20166e-05 0.00019846355 0.00031532937 -235.44254 0 1843410 -235.44254 -235.44254 7.7481451e-05 -0.00076351474 0.00017286918 0.00082308992 -235.44254 0 Loop time of 0.2052 on 1 procs for 537 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 = -235.442043895 -235.442542357 -235.442542357 Force two-norm initial, final = 0.232894 2.45801e-06 Force max component initial, final = 0.202352 1.76286e-06 Final line search alpha, max atom move = 1 1.76286e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1405 | 0.1405 | 0.1405 | 0.0 | 68.47 Neigh | 0.021702 | 0.021702 | 0.021702 | 0.0 | 10.58 Comm | 0.010638 | 0.010638 | 0.010638 | 0.0 | 5.18 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.05 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.25 Other | | 0.03173 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 94 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843410 -235.42324 -235.42324 -13.217649 -81.114404 16.916762 24.544696 -235.42324 0 1843500 -235.42335 -235.42335 -6.6501282 -8.6423449 -7.8178023 -3.4902375 -235.42335 0 1843600 -235.42336 -235.42336 -0.85717267 0.51774212 0.0012983568 -3.0905585 -235.42336 0 1843700 -235.42336 -235.42336 -0.26562274 -0.22827898 -0.4445559 -0.12403335 -235.42336 0 1843800 -235.42337 -235.42337 -0.011279866 0.038092259 -0.026351168 -0.045580691 -235.42337 0 1843900 -235.42337 -235.42337 -0.012208652 -0.01395805 -0.0098237423 -0.012844165 -235.42337 0 1844000 -235.42337 -235.42337 -0.0038188515 -0.0026935125 0.0020539913 -0.010817033 -235.42337 0 1844100 -235.42337 -235.42337 -0.0004096098 0.0024282126 -0.0018487264 -0.0018083157 -235.42337 0 1844200 -235.42337 -235.42337 -2.4995352e-05 -8.4746778e-05 -0.00019265693 0.00020241765 -235.42337 0 1844300 -235.42337 -235.42337 -9.796046e-07 -1.1290429e-05 -3.8745702e-06 1.2226185e-05 -235.42337 0 1844400 -235.42337 -235.42337 -4.9477865e-08 -1.6283189e-07 -7.550277e-08 8.990106e-08 -235.42337 0 1844500 -235.42337 -235.42337 1.2491159e-07 2.5125872e-08 1.6160106e-07 1.8800782e-07 -235.42337 0 1844565 -235.42337 -235.42337 -1.0317052e-07 -1.3317481e-07 -7.1743629e-08 -1.0459313e-07 -235.42337 0 Loop time of 0.489643 on 1 procs for 1155 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.423236983 -235.423365153 -235.423365153 Force two-norm initial, final = 0.186388 3.95507e-10 Force max component initial, final = 0.173772 2.85431e-10 Final line search alpha, max atom move = 1 2.85431e-10 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29877 | 0.29877 | 0.29877 | 0.0 | 61.02 Neigh | 0.085062 | 0.085062 | 0.085062 | 0.0 | 17.37 Comm | 0.025695 | 0.025695 | 0.025695 | 0.0 | 5.25 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.05 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.21 Other | | 0.07887 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5855 Ave neighs/atom = 50.4741 Neighbor list builds = 354 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844565 -235.39537 -235.39537 -31.99318 -104.95848 3.2608728 5.7180688 -235.39537 0 1844600 -235.39546 -235.39546 3.8591441 6.5057861 5.1287473 -0.057101099 -235.39546 0 1844700 -235.39548 -235.39548 -3.1724546 -2.5142954 -2.8084654 -4.1946029 -235.39548 0 1844800 -235.39549 -235.39549 0.0017009829 0.0025876466 0.0017452992 0.00077000303 -235.39549 0 1844900 -235.39549 -235.39549 0.0034672851 -0.00040260837 0.0088052392 0.0019992244 -235.39549 0 1845000 -235.39549 -235.39549 1.7940881e-06 -1.3820289e-07 -3.2749404e-06 8.7954077e-06 -235.39549 0 1845030 -235.39549 -235.39549 2.2874258e-09 -1.1070279e-08 -2.0917745e-08 3.8850302e-08 -235.39549 0 Loop time of 0.232626 on 1 procs for 465 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.395369234 -235.395485512 -235.395485512 Force two-norm initial, final = 0.226055 2.79418e-10 Force max component initial, final = 0.224845 8.32062e-11 Final line search alpha, max atom move = 1 8.32062e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11611 | 0.11611 | 0.11611 | 0.0 | 49.91 Neigh | 0.075316 | 0.075316 | 0.075316 | 0.0 | 32.38 Comm | 0.014386 | 0.014386 | 0.014386 | 0.0 | 6.18 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.04 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.18 Other | | 0.02631 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 324 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845030 -235.36183 -235.36183 -19.240939 -84.721347 -7.3573473 34.355876 -235.36183 0 1845100 -235.36208 -235.36208 3.3624242 5.5139804 4.2081577 0.36513444 -235.36208 0 1845200 -235.36209 -235.36209 -2.7950542 -2.0930498 -2.4759784 -3.8161344 -235.36209 0 1845300 -235.3621 -235.3621 0.58158319 -1.9040457 -0.34098376 3.9897791 -235.3621 0 1845400 -235.36211 -235.36211 0.13742993 -0.11399754 0.34190139 0.18438593 -235.36211 0 1845500 -235.36211 -235.36211 -0.12153357 -0.12449693 -0.097198564 -0.14290523 -235.36211 0 1845600 -235.36211 -235.36211 -0.00057732577 0.0049965912 -0.00075777288 -0.0059707956 -235.36211 0 1845700 -235.36211 -235.36211 -0.013013513 -0.016849282 -0.011731843 -0.010459415 -235.36211 0 1845800 -235.36211 -235.36211 0.00098214735 0.0013671414 0.0004684397 0.0011108609 -235.36211 0 1845900 -235.36211 -235.36211 0.00014890738 2.4060199e-05 0.00027289745 0.00014976449 -235.36211 0 1845913 -235.36211 -235.36211 -8.9435159e-07 -3.4345921e-05 2.4616987e-05 7.0458796e-06 -235.36211 0 Loop time of 0.402183 on 1 procs for 883 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.361829247 -235.362105772 -235.362105772 Force two-norm initial, final = 0.19982 1.13444e-07 Force max component initial, final = 0.18148 7.35982e-08 Final line search alpha, max atom move = 1 7.35982e-08 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23159 | 0.23159 | 0.23159 | 0.0 | 57.58 Neigh | 0.092643 | 0.092643 | 0.092643 | 0.0 | 23.04 Comm | 0.023477 | 0.023477 | 0.023477 | 0.0 | 5.84 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.04 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.21 Other | | 0.05344 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 410 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845913 -235.33088 -235.33088 35.603888 -0.29983028 -6.4062172 113.51771 -235.33088 0 1846000 -235.33171 -235.33171 -7.6496204 0.67788545 -4.3732882 -19.253459 -235.33171 0 1846100 -235.33186 -235.33186 6.3817442 0.55484228 3.9342251 14.656165 -235.33186 0 1846200 -235.33192 -235.33192 -7.8423629 -10.541206 -8.9300246 -4.0558577 -235.33192 0 1846300 -235.33201 -235.33201 -2.6609459 -3.0679067 -2.7516002 -2.1633308 -235.33201 0 1846400 -235.33204 -235.33204 0.31390944 0.38000073 0.28658635 0.27514125 -235.33204 0 1846500 -235.33204 -235.33204 0.083113712 0.064647723 0.10181775 0.082875666 -235.33204 0 1846600 -235.33204 -235.33204 -0.002651035 -0.020207419 -0.025603089 0.037857403 -235.33204 0 1846700 -235.33204 -235.33204 0.0053204382 -0.0024720091 0.011386517 0.0070468072 -235.33204 0 1846711 -235.33204 -235.33204 -0.001439538 -0.0029118576 0.00026908955 -0.0016758458 -235.33204 0 Loop time of 0.480307 on 1 procs for 798 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.330884335 -235.332041487 -235.332041487 Force two-norm initial, final = 0.253156 8.28091e-06 Force max component initial, final = 0.243157 6.23729e-06 Final line search alpha, max atom move = 1 6.23729e-06 Iterations, force evaluations = 798 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23785 | 0.23785 | 0.23785 | 0.0 | 49.52 Neigh | 0.14966 | 0.14966 | 0.14966 | 0.0 | 31.16 Comm | 0.043646 | 0.043646 | 0.043646 | 0.0 | 9.09 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.16 Other | | 0.04824 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 674 Dangerous builds = 587 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846711 -235.31417 -235.31417 87.010651 96.019012 -8.6503311 173.66327 -235.31417 0 1846800 -235.31584 -235.31584 -33.223618 -43.887529 -38.814569 -16.968755 -235.31584 0 1846900 -235.31624 -235.31624 -7.7463811 -0.41438456 -4.0277743 -18.796985 -235.31624 0 1847000 -235.3164 -235.3164 7.2077509 1.1831489 3.9504621 16.489642 -235.3164 0 1847100 -235.31649 -235.31649 4.1899005 6.8891314 5.6299013 0.050668946 -235.31649 0 1847200 -235.31654 -235.31654 -7.2278036 -6.3317982 -6.7648688 -8.5867438 -235.31654 0 1847300 -235.31657 -235.31657 -3.1799952 -7.0806572 -5.3373245 2.8779962 -235.31657 0 1847400 -235.31659 -235.31659 2.4687879 4.1987975 3.4162406 -0.20867446 -235.31659 0 1847500 -235.31673 -235.31673 -2.9755467 -3.9910203 -3.5170456 -1.4185743 -235.31673 0 1847600 -235.31676 -235.31676 -0.67624472 -0.65406227 0.017007048 -1.3916789 -235.31676 0 1847700 -235.31676 -235.31676 0.12800205 0.17257355 0.16876067 0.042671926 -235.31676 0 1847800 -235.31676 -235.31676 -0.037850902 -0.030674524 0.017918212 -0.10079639 -235.31676 0 1847900 -235.31676 -235.31676 0.0090937872 -0.0048422786 0.0066460435 0.025477597 -235.31676 0 1848000 -235.31676 -235.31676 0.0024631742 -0.00064607202 0.0074641003 0.00057149433 -235.31676 0 1848100 -235.31676 -235.31676 8.8075322e-05 0.00020329261 0.00014438617 -8.3452806e-05 -235.31676 0 1848119 -235.31676 -235.31676 -2.6851966e-08 -1.0331559e-06 8.0666125e-07 1.4593871e-07 -235.31676 0 Loop time of 0.854547 on 1 procs for 1408 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 = -235.314165884 -235.316762169 -235.316762169 Force two-norm initial, final = 0.436017 2.27001e-08 Force max component initial, final = 0.372035 5.93253e-09 Final line search alpha, max atom move = 0.5 2.96627e-09 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39753 | 0.39753 | 0.39753 | 0.0 | 46.52 Neigh | 0.31652 | 0.31652 | 0.31652 | 0.0 | 37.04 Comm | 0.052245 | 0.052245 | 0.052245 | 0.0 | 6.11 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.03 Modify | 0.001348 | 0.001348 | 0.001348 | 0.0 | 0.16 Other | | 0.08665 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1342 Dangerous builds = 1181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848119 -235.31469 -235.31469 28.452153 34.888174 -5.7211492 56.189434 -235.31469 0 1848200 -235.31492 -235.31492 4.7561348 4.3233659 5.4380857 4.5069527 -235.31492 0 1848300 -235.31493 -235.31493 -0.088975078 -0.095166349 0.026362643 -0.19812153 -235.31493 0 1848400 -235.31493 -235.31493 -0.13209997 -0.26826544 -0.059005251 -0.069029232 -235.31493 0 1848500 -235.31493 -235.31493 -0.014849336 -0.030281857 0.073673794 -0.087939944 -235.31493 0 1848587 -235.31493 -235.31493 0.0030912237 0.0021055237 0.0028079271 0.0043602201 -235.31493 0 Loop time of 0.167616 on 1 procs for 468 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 = -235.314691256 -235.314927797 -235.314927797 Force two-norm initial, final = 0.145695 1.47669e-05 Force max component initial, final = 0.120406 9.34284e-06 Final line search alpha, max atom move = 1 9.34284e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1194 | 0.1194 | 0.1194 | 0.0 | 71.23 Neigh | 0.012223 | 0.012223 | 0.012223 | 0.0 | 7.29 Comm | 0.0085061 | 0.0085061 | 0.0085061 | 0.0 | 5.07 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.04 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.28 Other | | 0.02696 | | | 16.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848587 -235.31568 -235.31568 -7.0250039 -7.0433374 4.0328026 -18.064477 -235.31568 0 1848600 -235.3157 -235.3157 6.5842507 8.9613957 8.038112 2.7532443 -235.3157 0 1848700 -235.31571 -235.31571 -3.0617282 -1.3015292 -3.5856518 -4.2980035 -235.31571 0 1848800 -235.31571 -235.31571 0.022931713 0.0041230251 0.031133945 0.03353817 -235.31571 0 1848900 -235.31571 -235.31571 0.015404919 0.017557074 0.0057723346 0.022885348 -235.31571 0 1849000 -235.31571 -235.31571 -0.048281729 -0.053264422 -0.054702184 -0.036878581 -235.31571 0 1849066 -235.31571 -235.31571 0.0045446222 0.010009387 0.0012689436 0.0023555363 -235.31571 0 Loop time of 0.274384 on 1 procs for 479 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.315680266 -235.315713456 -235.315713456 Force two-norm initial, final = 0.0438771 2.24035e-05 Force max component initial, final = 0.0387125 2.14509e-05 Final line search alpha, max atom move = 1 2.14509e-05 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19588 | 0.19588 | 0.19588 | 0.0 | 71.39 Neigh | 0.015034 | 0.015034 | 0.015034 | 0.0 | 5.48 Comm | 0.0083523 | 0.0083523 | 0.0083523 | 0.0 | 3.04 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.03 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.16 Other | | 0.0546 | | | 19.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 58 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849066 -235.3245 -235.3245 -75.565957 -90.715951 13.301156 -149.28308 -235.3245 0 1849100 -235.32525 -235.32525 22.123262 2.3019267 12.480269 51.58759 -235.32525 0 1849200 -235.32598 -235.32598 -26.895038 -35.946338 -30.924532 -13.814244 -235.32598 0 1849300 -235.32625 -235.32625 -7.2940678 -0.53262788 -4.0741925 -17.275383 -235.32625 0 1849400 -235.32637 -235.32637 6.8939865 1.4182097 4.4331158 14.830634 -235.32637 0 1849500 -235.32644 -235.32644 -9.0737072 -12.17879 -10.407789 -4.6345422 -235.32644 0 1849600 -235.32648 -235.32648 -3.0370452 -0.12684473 -1.709237 -7.275054 -235.32648 0 1849700 -235.32651 -235.32651 3.6724531 0.88545891 2.4319294 7.699971 -235.32651 0 1849800 -235.32662 -235.32662 -13.731611 -17.219554 -13.142635 -10.832642 -235.32662 0 1849900 -235.32667 -235.32667 0.68662793 1.3535183 -1.3043763 2.0107418 -235.32667 0 1850000 -235.32668 -235.32668 -0.08268646 0.35559183 -0.10807426 -0.49557695 -235.32668 0 1850100 -235.32668 -235.32668 -0.38122631 -0.31091283 -0.14409791 -0.68866819 -235.32668 0 1850200 -235.32668 -235.32668 -0.0048511893 -0.0059062954 -0.0062648714 -0.002382401 -235.32668 0 1850246 -235.32668 -235.32668 -0.0048989818 -0.0026429747 -0.017011235 0.0049572643 -235.32668 0 Loop time of 1.18309 on 1 procs for 1180 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.324504774 -235.326677782 -235.326677782 Force two-norm initial, final = 0.384355 3.93605e-05 Force max component initial, final = 0.319909 3.64159e-05 Final line search alpha, max atom move = 1 3.64159e-05 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49525 | 0.49525 | 0.49525 | 0.0 | 41.86 Neigh | 0.48337 | 0.48337 | 0.48337 | 0.0 | 40.86 Comm | 0.09637 | 0.09637 | 0.09637 | 0.0 | 8.15 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.10 Other | | 0.1068 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1315 Dangerous builds = 1162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850246 -235.35242 -235.35242 -55.588978 -39.168548 16.198951 -143.79734 -235.35242 0 1850300 -235.35411 -235.35411 -1.248311 -4.130178 1.2885164 -0.90327138 -235.35411 0 1850400 -235.35416 -235.35416 0.24165643 0.27912063 -0.49795406 0.94380273 -235.35416 0 1850500 -235.35417 -235.35417 -0.50773824 -0.56509378 -0.061614587 -0.89650634 -235.35417 0 1850600 -235.35417 -235.35417 -0.37643396 -0.35300836 -0.5287478 -0.24754571 -235.35417 0 1850700 -235.35417 -235.35417 -0.010466972 -0.0011731848 -0.035088502 0.0048607708 -235.35417 0 1850800 -235.35417 -235.35417 -0.0037449387 -0.0066957648 -0.0044013382 -0.00013771303 -235.35417 0 1850900 -235.35417 -235.35417 -0.0094409835 0.0032866042 -0.0088964892 -0.022713066 -235.35417 0 1851000 -235.35417 -235.35417 0.00099384232 0.002221748 -3.0932546e-05 0.00079071147 -235.35417 0 1851100 -235.35417 -235.35417 0.00034447118 0.0013961644 -0.00010085582 -0.00026189504 -235.35417 0 1851200 -235.35417 -235.35417 0.00021936289 0.00058537354 -4.0300842e-05 0.00011301598 -235.35417 0 1851211 -235.35417 -235.35417 -0.0009791578 -0.00073881025 -0.0011081001 -0.0010905631 -235.35417 0 Loop time of 0.358473 on 1 procs for 965 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.352420754 -235.354169248 -235.354169248 Force two-norm initial, final = 0.331963 3.69625e-06 Force max component initial, final = 0.308072 2.37235e-06 Final line search alpha, max atom move = 1 2.37235e-06 Iterations, force evaluations = 965 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25079 | 0.25079 | 0.25079 | 0.0 | 69.96 Neigh | 0.029542 | 0.029542 | 0.029542 | 0.0 | 8.24 Comm | 0.019007 | 0.019007 | 0.019007 | 0.0 | 5.30 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.05 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.26 Other | | 0.05804 | | | 16.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 134 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851211 -235.38737 -235.38737 2.9167677 60.457708 5.9896131 -57.697018 -235.38737 0 1851300 -235.38769 -235.38769 -6.5077169 -0.72701329 -3.5961754 -15.199962 -235.38769 0 1851400 -235.38776 -235.38776 4.0836731 1.0457162 2.5638459 8.6414571 -235.38776 0 1851500 -235.38777 -235.38777 -3.0917005 -4.1966412 -3.5876401 -1.4908201 -235.38777 0 1851600 -235.38778 -235.38778 -0.33980096 0.088877464 -0.1526905 -0.95558985 -235.38778 0 1851700 -235.38779 -235.38779 -0.84450882 -0.85090821 -0.89691643 -0.78570182 -235.38779 0 1851800 -235.38779 -235.38779 -0.24583943 -0.22011506 -0.31006731 -0.20733592 -235.38779 0 1851900 -235.38779 -235.38779 -0.063588282 -0.058233252 -0.075804904 -0.056726689 -235.38779 0 1852000 -235.38779 -235.38779 -0.00082453427 -0.00021683307 0.0008082392 -0.003065009 -235.38779 0 1852100 -235.38779 -235.38779 -0.012007225 -0.0094003944 -0.010084296 -0.016536986 -235.38779 0 1852200 -235.38779 -235.38779 -0.0002733384 -5.255957e-05 -0.00025836575 -0.0005090899 -235.38779 0 1852269 -235.38779 -235.38779 3.3025989e-05 1.6359003e-05 4.7551417e-05 3.5167547e-05 -235.38779 0 Loop time of 0.498 on 1 procs for 1058 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.38736672 -235.387789628 -235.387789628 Force two-norm initial, final = 0.185512 5.05407e-07 Force max component initial, final = 0.129503 1.18335e-07 Final line search alpha, max atom move = 0.5 5.91674e-08 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26309 | 0.26309 | 0.26309 | 0.0 | 52.83 Neigh | 0.14218 | 0.14218 | 0.14218 | 0.0 | 28.55 Comm | 0.030087 | 0.030087 | 0.030087 | 0.0 | 6.04 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.19 Other | | 0.06152 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 618 Dangerous builds = 548 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852269 -235.41733 -235.41733 30.610923 102.04717 -1.1548016 -9.0596025 -235.41733 0 1852300 -235.41746 -235.41746 -0.21828238 -1.0357218 -0.062607784 0.44348243 -235.41746 0 1852400 -235.41746 -235.41746 -0.020448068 -0.066925955 -0.033706815 0.039288564 -235.41746 0 1852415 -235.41746 -235.41746 -0.0003492583 -0.0052053194 0.0029507643 0.0012067802 -235.41746 0 Loop time of 0.0521228 on 1 procs for 146 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.417328673 -235.417457817 -235.417457817 Force two-norm initial, final = 0.220477 1.67314e-05 Force max component initial, final = 0.21859 1.11449e-05 Final line search alpha, max atom move = 1 1.11449e-05 Iterations, force evaluations = 146 291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031169 | 0.031169 | 0.031169 | 0.0 | 59.80 Neigh | 0.005327 | 0.005327 | 0.005327 | 0.0 | 10.22 Comm | 0.0025227 | 0.0025227 | 0.0025227 | 0.0 | 4.84 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.07 Modify | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.20 Other | | 0.01296 | | | 24.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852415 -235.43868 -235.43868 20.432167 89.193386 -13.641091 -14.255795 -235.43868 0 1852500 -235.43879 -235.43879 -0.054935259 -0.030820526 -0.022476194 -0.11150906 -235.43879 0 1852600 -235.43879 -235.43879 -0.073852392 -0.1313663 -0.094573415 0.0043825393 -235.43879 0 1852700 -235.43879 -235.43879 -0.053046378 -0.11257731 -0.034064515 -0.01249731 -235.43879 0 1852800 -235.43879 -235.43879 -0.034598864 -0.04844284 0.085581587 -0.14093534 -235.43879 0 1852874 -235.43879 -235.43879 -0.0036276265 -0.0018718829 -0.0035531627 -0.0054578339 -235.43879 0 Loop time of 0.330648 on 1 procs for 459 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.438682335 -235.438790678 -235.438790678 Force two-norm initial, final = 0.196494 1.57503e-05 Force max component initial, final = 0.19107 1.16943e-05 Final line search alpha, max atom move = 1 1.16943e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23296 | 0.23296 | 0.23296 | 0.0 | 70.46 Neigh | 0.025902 | 0.025902 | 0.025902 | 0.0 | 7.83 Comm | 0.0084229 | 0.0084229 | 0.0084229 | 0.0 | 2.55 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.13 Other | | 0.06284 | | | 19.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 38 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852874 -235.45131 -235.45131 -22.427449 37.466506 -37.489275 -67.259578 -235.45131 0 1852900 -235.45143 -235.45143 6.9440048 12.22443 11.038526 -2.4309411 -235.45143 0 1853000 -235.45155 -235.45155 -8.7871734 -7.5918092 -7.7581223 -11.011589 -235.45155 0 1853100 -235.45159 -235.45159 -1.9305348 -4.3518768 -3.9219376 2.4822099 -235.45159 0 1853200 -235.4516 -235.4516 2.5147356 3.3764712 3.2206031 0.94713255 -235.4516 0 1853300 -235.45162 -235.45162 -2.2593273 -2.2312032 -2.4024984 -2.1442803 -235.45162 0 1853400 -235.45162 -235.45162 -0.22701467 -0.12412232 -0.10989235 -0.44702935 -235.45162 0 1853500 -235.45162 -235.45162 0.0052656999 -0.026223453 0.025371594 0.016648959 -235.45162 0 1853600 -235.45162 -235.45162 -0.015852444 -0.0084332899 -0.0024841927 -0.036639849 -235.45162 0 1853700 -235.45162 -235.45162 -0.012763199 -0.011786082 -0.0098267705 -0.016676744 -235.45162 0 1853769 -235.45162 -235.45162 -0.0001021556 0.00030417001 5.1728005e-05 -0.00066236483 -235.45162 0 Loop time of 0.550085 on 1 procs for 895 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.451310399 -235.451622645 -235.451622645 Force two-norm initial, final = 0.186826 1.58362e-06 Force max component initial, final = 0.14409 1.41926e-06 Final line search alpha, max atom move = 1 1.41926e-06 Iterations, force evaluations = 895 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27897 | 0.27897 | 0.27897 | 0.0 | 50.71 Neigh | 0.15624 | 0.15624 | 0.15624 | 0.0 | 28.40 Comm | 0.055764 | 0.055764 | 0.055764 | 0.0 | 10.14 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.17 Other | | 0.058 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 678 Dangerous builds = 643 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853769 -235.45782 -235.45782 -74.499891 -20.870029 -64.810215 -137.81943 -235.45782 0 1853800 -235.45878 -235.45878 0.12148761 -1.2584082 -1.1145122 2.7373832 -235.45878 0 1853900 -235.45889 -235.45889 1.4513808 2.8129861 2.5223901 -0.98123375 -235.45889 0 1854000 -235.4589 -235.4589 -0.18568068 -0.20194838 -0.0016212042 -0.35347246 -235.4589 0 1854100 -235.4589 -235.4589 -0.1907449 -0.16089365 -0.21312054 -0.1982205 -235.4589 0 1854200 -235.4589 -235.4589 0.01997829 0.032330799 0.017197981 0.010406091 -235.4589 0 1854300 -235.4589 -235.4589 -2.3379456e-07 -7.5369839e-05 2.2538201e-05 5.2130255e-05 -235.4589 0 1854400 -235.4589 -235.4589 1.483378e-08 4.4731999e-07 5.3519449e-07 -9.3801314e-07 -235.4589 0 1854500 -235.4589 -235.4589 2.0091696e-08 2.1072298e-08 2.0478298e-08 1.8724493e-08 -235.4589 0 1854519 -235.4589 -235.4589 -5.947819e-10 -1.6684053e-09 -1.6011408e-09 1.4852005e-09 -235.4589 0 Loop time of 0.325636 on 1 procs for 750 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 = -235.457822546 -235.458901514 -235.458901514 Force two-norm initial, final = 0.335057 1.45246e-11 Force max component initial, final = 0.295241 3.57271e-12 Final line search alpha, max atom move = 1 3.57271e-12 Iterations, force evaluations = 750 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21404 | 0.21404 | 0.21404 | 0.0 | 65.73 Neigh | 0.042565 | 0.042565 | 0.042565 | 0.0 | 13.07 Comm | 0.018029 | 0.018029 | 0.018029 | 0.0 | 5.54 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.04 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.23 Other | | 0.0501 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 168 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854519 -235.46184 -235.46184 -90.50144 -38.118188 -76.908304 -156.47783 -235.46184 0 1854600 -235.46287 -235.46287 -9.5889403 -4.6288014 -4.5415091 -19.59651 -235.46287 0 1854700 -235.46298 -235.46298 8.2822304 7.5797154 7.569209 9.6977669 -235.46298 0 1854800 -235.46303 -235.46303 -6.3971626 -8.0932282 -8.1281943 -2.9700652 -235.46303 0 1854900 -235.46313 -235.46313 0.80856638 -0.20944447 0.85010554 1.7850381 -235.46313 0 1855000 -235.46316 -235.46316 0.45769562 0.77945437 0.0084723312 0.58516017 -235.46316 0 1855100 -235.46316 -235.46316 0.10952302 0.1354427 -0.0024405665 0.19556694 -235.46316 0 1855200 -235.46316 -235.46316 0.051836978 0.086538298 0.067304564 0.0016680722 -235.46316 0 1855300 -235.46316 -235.46316 -0.023025383 -0.024036646 -0.00091901868 -0.044120483 -235.46316 0 1855355 -235.46316 -235.46316 0.013714827 0.010363551 0.015566522 0.015214407 -235.46316 0 Loop time of 0.549058 on 1 procs for 836 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 = -235.4618357 -235.463159702 -235.463159702 Force two-norm initial, final = 0.388313 6.23129e-05 Force max component initial, final = 0.335163 3.33377e-05 Final line search alpha, max atom move = 1 3.33377e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25019 | 0.25019 | 0.25019 | 0.0 | 45.57 Neigh | 0.18787 | 0.18787 | 0.18787 | 0.0 | 34.22 Comm | 0.049378 | 0.049378 | 0.049378 | 0.0 | 8.99 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.17 Other | | 0.06053 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 734 Dangerous builds = 693 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1855355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855355 -235.45912 -235.45912 -45.814204 -6.5094943 -75.816478 -55.11664 -235.45912 0 1855400 -235.45922 -235.45922 3.9018644 8.2591905 10.190052 -6.7436497 -235.45922 0 1855500 -235.45923 -235.45923 -0.43405308 -0.85124825 -0.21005661 -0.24085438 -235.45923 0 1855600 -235.45923 -235.45923 0.0096010859 0.020568487 0.0093494954 -0.0011147243 -235.45923 0 1855700 -235.45923 -235.45923 0.05765824 0.038168942 0.049042869 0.085762909 -235.45923 0 1855800 -235.45923 -235.45923 -0.078310707 -0.03961963 -0.069922373 -0.12539012 -235.45923 0 1855900 -235.45923 -235.45923 0.0010734117 -0.00038385929 0.001385169 0.0022189254 -235.45923 0 1856000 -235.45923 -235.45923 -0.0010014842 0.00048087861 -0.002773896 -0.00071143522 -235.45923 0 1856061 -235.45923 -235.45923 -1.2047965e-05 -6.1672555e-06 1.2544706e-05 -4.2521344e-05 -235.45923 0 Loop time of 0.332537 on 1 procs for 706 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.459119799 -235.459228651 -235.459228651 Force two-norm initial, final = 0.201897 1.17161e-06 Force max component initial, final = 0.162363 3.61591e-07 Final line search alpha, max atom move = 1 3.61591e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24506 | 0.24506 | 0.24506 | 0.0 | 73.70 Neigh | 0.027718 | 0.027718 | 0.027718 | 0.0 | 8.34 Comm | 0.013802 | 0.013802 | 0.013802 | 0.0 | 4.15 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.04 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.22 Other | | 0.04507 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 64 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856061 -235.44062 -235.44062 11.231309 20.443989 -62.824402 76.074339 -235.44062 0 1856100 -235.44113 -235.44113 -6.6234148 -8.8293336 0.13876477 -11.179676 -235.44113 0 1856200 -235.44114 -235.44114 0.44413405 0.69782311 0.35289573 0.2816833 -235.44114 0 1856300 -235.44114 -235.44114 0.055187731 0.049631624 0.090318219 0.02561335 -235.44114 0 1856400 -235.44114 -235.44114 -0.0027979721 0.0034807024 0.0087597144 -0.020634333 -235.44114 0 1856500 -235.44114 -235.44114 0.0021952357 0.010215235 0.0065551789 -0.010184706 -235.44114 0 1856600 -235.44114 -235.44114 0.00028760744 0.0050974361 0.00025461476 -0.0044892285 -235.44114 0 1856700 -235.44114 -235.44114 -0.0016157373 -0.0029747038 -0.0012979951 -0.00057451309 -235.44114 0 1856768 -235.44114 -235.44114 1.7778679e-05 2.8688917e-05 -2.0953433e-05 4.5600554e-05 -235.44114 0 Loop time of 0.2738 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 = -235.440624158 -235.441136544 -235.441136544 Force two-norm initial, final = 0.221442 6.72598e-07 Force max component initial, final = 0.162899 1.33583e-07 Final line search alpha, max atom move = 0.5 6.67915e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19781 | 0.19781 | 0.19781 | 0.0 | 72.25 Neigh | 0.014313 | 0.014313 | 0.014313 | 0.0 | 5.23 Comm | 0.014163 | 0.014163 | 0.014163 | 0.0 | 5.17 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.06 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.28 Other | | 0.04659 | | | 17.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 55 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856768 -235.40759 -235.40759 74.543822 46.554742 -31.227559 208.30428 -235.40759 0 1856800 -235.40983 -235.40983 -4.2140757 -7.4134446 -9.9873988 4.7586163 -235.40983 0 1856900 -235.40988 -235.40988 3.4419497 4.4356819 5.7370494 0.15311774 -235.40988 0 1857000 -235.40991 -235.40991 -5.8336217 -5.4328136 -5.0755724 -6.9924792 -235.40991 0 1857100 -235.40993 -235.40993 -2.2452167 -3.6697682 -5.4666081 2.4007262 -235.40993 0 1857200 -235.40995 -235.40995 2.1499545 2.8261483 3.6947479 -0.071032665 -235.40995 0 1857300 -235.40996 -235.40996 -3.3833271 -3.0401932 -2.7018185 -4.4079697 -235.40996 0 1857400 -235.40997 -235.40997 -1.3822315 -2.3492481 -3.5574002 1.7599538 -235.40997 0 1857500 -235.40998 -235.40998 2.6568479 3.0573538 3.5998985 1.3132915 -235.40998 0 1857600 -235.40998 -235.40998 -2.4810908 -2.0026678 -1.4803886 -3.9602162 -235.40998 0 1857700 -235.41005 -235.41005 -1.8930847 -1.5177566 -1.9335473 -2.2279502 -235.41005 0 1857800 -235.41006 -235.41006 -0.014960233 -0.10148182 -0.1654967 0.22209782 -235.41006 0 1857900 -235.41006 -235.41006 -2.499854 -3.2525811 -1.7564507 -2.4905303 -235.41006 0 1858000 -235.41006 -235.41006 0.076799126 0.09316763 0.034896649 0.1023331 -235.41006 0 1858100 -235.41006 -235.41006 0.042459594 0.051015477 0.058099711 0.018263595 -235.41006 0 1858200 -235.41006 -235.41006 -0.020886769 -0.018706648 -0.02753816 -0.016415498 -235.41006 0 1858269 -235.41006 -235.41006 -0.0010430992 0.0050073022 -0.00042209439 -0.0077145054 -235.41006 0 Loop time of 0.969927 on 1 procs for 1501 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 = -235.407591882 -235.410058524 -235.410058524 Force two-norm initial, final = 0.474984 2.4234e-05 Force max component initial, final = 0.446046 1.65115e-05 Final line search alpha, max atom move = 1 1.65115e-05 Iterations, force evaluations = 1501 3002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43015 | 0.43015 | 0.43015 | 0.0 | 44.35 Neigh | 0.36898 | 0.36898 | 0.36898 | 0.0 | 38.04 Comm | 0.063927 | 0.063927 | 0.063927 | 0.0 | 6.59 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.03 Modify | 0.0016258 | 0.0016258 | 0.0016258 | 0.0 | 0.17 Other | | 0.105 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1516 Dangerous builds = 1340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858269 -235.36681 -235.36681 136.07384 78.08141 21.188554 308.95155 -235.36681 0 1858300 -235.37052 -235.37052 2.3803415 0.2163386 -3.2308593 10.155545 -235.37052 0 1858400 -235.3708 -235.3708 -4.0385772 -6.2183317 -9.2389344 3.3415344 -235.3708 0 1858500 -235.37083 -235.37083 3.0485581 3.8613716 5.0185083 0.26579433 -235.37083 0 1858600 -235.37086 -235.37086 -5.5005846 -5.1096089 -4.7926565 -6.5994884 -235.37086 0 1858700 -235.37088 -235.37088 -2.444189 -3.9057615 -5.9148758 2.4880702 -235.37088 0 1858800 -235.37089 -235.37089 2.2721905 2.956207 3.9215217 -0.061157324 -235.37089 0 1858900 -235.37091 -235.37091 -4.0346113 -3.6824699 -3.3645487 -5.0568153 -235.37091 0 1859000 -235.37092 -235.37092 -1.7389318 -2.84165 -4.3500358 1.9748905 -235.37092 0 1859100 -235.37093 -235.37093 2.2557848 2.7890109 3.5573995 0.42094407 -235.37093 0 1859200 -235.37094 -235.37094 -3.0909133 -2.7447948 -2.4020185 -4.1259267 -235.37094 0 1859300 -235.37095 -235.37095 -1.4059218 -2.3197673 -3.5657529 1.667755 -235.37095 0 1859400 -235.37096 -235.37096 2.6597051 3.052667 3.6520626 1.2743858 -235.37096 0 1859500 -235.37096 -235.37096 -2.7344048 -2.2823613 -1.7885769 -4.132276 -235.37096 0 1859600 -235.37097 -235.37097 -3.7308344 -4.4619331 -5.5502572 -1.1803129 -235.37097 0 1859700 -235.37108 -235.37108 -0.26752992 -0.70555833 -0.067154496 -0.029876931 -235.37108 0 1859800 -235.37109 -235.37109 0.052022316 0.042328608 0.053626908 0.06011143 -235.37109 0 1859900 -235.37109 -235.37109 -0.036562843 -0.025413424 -0.032175929 -0.052099176 -235.37109 0 1860000 -235.37109 -235.37109 -0.013165395 -0.019439033 -0.0090548394 -0.011002314 -235.37109 0 1860100 -235.37109 -235.37109 0.053814675 0.063910302 0.094357865 0.0031758597 -235.37109 0 1860200 -235.37109 -235.37109 0.0027762995 -0.0020045312 0.0069658108 0.003367619 -235.37109 0 1860300 -235.37109 -235.37109 0.020572801 0.027331805 0.027141741 0.0072448554 -235.37109 0 1860400 -235.37109 -235.37109 0.065077329 0.068374713 0.055821701 0.071035572 -235.37109 0 1860500 -235.37109 -235.37109 0.013176219 0.011270698 0.011413123 0.016844838 -235.37109 0 1860600 -235.37109 -235.37109 7.0552327e-05 -0.00046987274 0.001710518 -0.0010289883 -235.37109 0 1860700 -235.37109 -235.37109 5.9617766e-05 0.00047883997 -0.0007054559 0.00040546923 -235.37109 0 1860800 -235.37109 -235.37109 -1.1975867e-05 -1.3266158e-05 -1.0512138e-05 -1.2149305e-05 -235.37109 0 Loop time of 1.6908 on 1 procs for 2531 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.366810617 -235.371087622 -235.371087622 Force two-norm initial, final = 0.699159 6.70149e-08 Force max component initial, final = 0.661643 2.84204e-08 Final line search alpha, max atom move = 1 2.84204e-08 Iterations, force evaluations = 2531 5061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73384 | 0.73384 | 0.73384 | 0.0 | 43.40 Neigh | 0.66029 | 0.66029 | 0.66029 | 0.0 | 39.05 Comm | 0.11546 | 0.11546 | 0.11546 | 0.0 | 6.83 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.03 Modify | 0.0027275 | 0.0027275 | 0.0027275 | 0.0 | 0.16 Other | | 0.178 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 2302 Dangerous builds = 2050 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860800 -235.32353 -235.32353 187.66537 86.572972 97.869342 378.55379 -235.32353 0 1860900 -235.32761 -235.32761 -22.150906 -25.451375 -29.608598 -11.392744 -235.32761 0 1861000 -235.32782 -235.32782 -6.1788788 -3.1563736 -0.13357338 -15.246689 -235.32782 0 1861100 -235.32795 -235.32795 7.0997134 4.1792914 1.2676527 15.852196 -235.32795 0 1861200 -235.32803 -235.32803 -10.613593 -12.216036 -14.170645 -5.4540994 -235.32803 0 1861300 -235.32809 -235.32809 -3.560265 -1.837131 -0.15848916 -8.6851748 -235.32809 0 1861400 -235.32813 -235.32813 4.4195413 2.6013869 0.82136165 9.8358754 -235.32813 0 1861500 -235.32816 -235.32816 -7.1112257 -8.1913458 -9.4961439 -3.6461875 -235.32816 0 1861600 -235.32819 -235.32819 -2.6022737 -1.3562878 -0.15009463 -6.3004385 -235.32819 0 1861700 -235.32821 -235.32821 3.4790619 2.2392439 1.0463116 7.1516303 -235.32821 0 1861800 -235.32823 -235.32823 -5.1695715 -5.914707 -6.8185906 -2.775417 -235.32823 0 1861900 -235.32824 -235.32824 -2.1728995 -1.086054 -0.032920599 -5.3997239 -235.32824 0 1862000 -235.32826 -235.32826 2.9677909 2.068666 1.2184417 5.6162651 -235.32826 0 1862100 -235.32827 -235.32827 -4.0889598 -4.6648102 -5.3640255 -2.2380436 -235.32827 0 1862200 -235.32828 -235.32828 -1.6133541 -0.68896717 0.21103745 -4.3621325 -235.32828 0 1862300 -235.32829 -235.32829 2.769745 2.0198326 1.3209943 4.9684079 -235.32829 0 1862400 -235.3283 -235.3283 -3.1441628 -3.6645461 -4.2806643 -1.4872779 -235.3283 0 1862500 -235.32831 -235.32831 -1.1795407 -0.31608351 0.53220404 -3.7547427 -235.32831 0 1862600 -235.32832 -235.32832 2.4593681 1.7808373 1.1491445 4.4481225 -235.32832 0 1862700 -235.32832 -235.32832 -2.3335725 -2.7705662 -3.2794879 -0.95066343 -235.32832 0 1862800 -235.32833 -235.32833 -0.90016827 0.01602347 0.9248674 -3.6413957 -235.32833 0 1862900 -235.32845 -235.32845 1.0218296 1.0706464 1.1486685 0.84617394 -235.32845 0 1863000 -235.32846 -235.32846 -0.13665694 0.081530069 0.27904796 -0.77054886 -235.32846 0 1863100 -235.32847 -235.32847 -0.077152298 -0.018819018 -0.24518143 0.032543554 -235.32847 0 1863200 -235.32847 -235.32847 -0.024361227 -0.0045163999 -0.051983593 -0.016583689 -235.32847 0 1863300 -235.32847 -235.32847 -0.01142802 0.0080785163 -0.0097451969 -0.03261738 -235.32847 0 1863400 -235.32847 -235.32847 -0.009958993 0.0086794011 -0.0094861036 -0.029070277 -235.32847 0 1863467 -235.32847 -235.32847 0.0037609563 0.0012003003 0.0084168275 0.0016657411 -235.32847 0 Loop time of 2.08332 on 1 procs for 2667 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.323525586 -235.328468442 -235.328468442 Force two-norm initial, final = 0.871487 1.99723e-05 Force max component initial, final = 0.810928 1.80372e-05 Final line search alpha, max atom move = 1 1.80372e-05 Iterations, force evaluations = 2667 5334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79478 | 0.79478 | 0.79478 | 0.0 | 38.15 Neigh | 0.92166 | 0.92166 | 0.92166 | 0.0 | 44.24 Comm | 0.13785 | 0.13785 | 0.13785 | 0.0 | 6.62 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.02 Modify | 0.0029144 | 0.0029144 | 0.0029144 | 0.0 | 0.14 Other | | 0.2256 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 3505 Dangerous builds = 3131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863467 -235.27937 -235.27937 224.2343 96.895239 147.55566 428.252 -235.27937 0 1863500 -235.28342 -235.28342 24.486929 10.424086 9.8091554 53.227545 -235.28342 0 1863600 -235.28419 -235.28419 -26.902495 -31.679957 -35.370187 -13.65734 -235.28419 0 1863700 -235.28449 -235.28449 -7.3524946 -3.2919073 -0.647855 -18.117722 -235.28449 0 1863800 -235.28465 -235.28465 7.9029288 4.1163882 1.6960414 17.896357 -235.28465 0 1863900 -235.28475 -235.28475 -11.979353 -14.124907 -15.739627 -6.0735256 -235.28475 0 1864000 -235.28482 -235.28482 -4.0935303 -1.849786 -0.45396974 -9.9768352 -235.28482 0 1864100 -235.28487 -235.28487 4.8421498 2.5226502 1.0739815 10.929818 -235.28487 0 1864200 -235.28492 -235.28492 -7.9580685 -9.3911923 -10.457605 -4.0254082 -235.28492 0 1864300 -235.28495 -235.28495 -2.9213728 -1.3296188 -0.34896059 -7.085539 -235.28495 0 1864400 -235.28498 -235.28498 3.7128351 2.0738916 1.064892 7.9997217 -235.28498 0 1864500 -235.285 -235.285 -5.8594329 -6.878708 -7.6368273 -3.0627635 -235.285 0 1864600 -235.28502 -235.28502 -2.4657589 -1.0903833 -0.24463838 -6.0622551 -235.28502 0 1864700 -235.28504 -235.28504 3.2448807 2.1006421 1.4098433 6.2241566 -235.28504 0 1864800 -235.28505 -235.28505 -4.6223659 -5.3865232 -5.9571406 -2.5234338 -235.28505 0 1864900 -235.28507 -235.28507 -1.9587213 -0.76881884 -0.03613283 -5.0712123 -235.28507 0 1865000 -235.28508 -235.28508 2.8015637 1.8214685 1.2327768 5.3504459 -235.28508 0 1865100 -235.28509 -235.28509 -3.7795864 -4.443812 -4.9346747 -1.9602726 -235.28509 0 1865200 -235.2851 -235.2851 -1.4913585 -0.45241257 0.18952582 -4.2111888 -235.2851 0 1865300 -235.28511 -235.28511 2.692156 1.8540708 1.3569897 4.8654074 -235.28511 0 1865400 -235.28512 -235.28512 -3.0054515 -3.608538 -4.0464955 -1.3613209 -235.28512 0 1865500 -235.28512 -235.28512 -1.1249982 -0.12665988 0.49448512 -3.7428198 -235.28512 0 1865600 -235.28513 -235.28513 2.411711 1.6378848 1.1788597 4.4183884 -235.28513 0 1865700 -235.28514 -235.28514 -2.3185564 -2.8232804 -3.186298 -0.94609078 -235.28514 0 1865800 -235.28515 -235.28515 -0.83827978 0.18105792 0.81985714 -3.5157544 -235.28515 0 1865900 -235.28516 -235.28516 0.44788061 -0.21106121 -0.62802317 2.1827262 -235.28516 0 1866000 -235.28529 -235.28529 -2.3227709 -0.43650748 -6.0032029 -0.52860238 -235.28529 0 1866100 -235.28529 -235.28529 -0.28910529 -0.64765341 0.17509954 -0.39476201 -235.28529 0 1866200 -235.28529 -235.28529 -0.17292877 -0.62372214 0.19523882 -0.090302983 -235.28529 0 1866300 -235.2853 -235.2853 0.84665948 1.1383212 0.67243563 0.72922161 -235.2853 0 1866400 -235.2853 -235.2853 -0.022434407 -0.03449303 -0.0083777574 -0.024432433 -235.2853 0 1866500 -235.2853 -235.2853 -0.0080366825 0.012773592 -0.0071543639 -0.029729276 -235.2853 0 1866600 -235.2853 -235.2853 -0.020281074 -0.0087711351 -0.026151561 -0.025920526 -235.2853 0 1866700 -235.2853 -235.2853 0.0004380145 -0.0098722644 -0.0020485762 0.013234884 -235.2853 0 1866800 -235.2853 -235.2853 3.102612e-05 -7.2850459e-06 2.0069329e-05 8.0294076e-05 -235.2853 0 1866900 -235.2853 -235.2853 3.1940511e-08 6.7852244e-08 5.7730904e-08 -2.9761614e-08 -235.2853 0 1866977 -235.2853 -235.2853 2.7189081e-08 5.1777677e-08 3.1371305e-08 -1.581738e-09 -235.2853 0 Loop time of 2.6033 on 1 procs for 3510 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.27936797 -235.28529582 -235.28529582 Force two-norm initial, final = 1.00636 1.31555e-10 Force max component initial, final = 0.917733 1.11055e-10 Final line search alpha, max atom move = 1 1.11055e-10 Iterations, force evaluations = 3510 7020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0726 | 1.0726 | 1.0726 | 0.0 | 41.20 Neigh | 1.0738 | 1.0738 | 1.0738 | 0.0 | 41.25 Comm | 0.2183 | 0.2183 | 0.2183 | 0.0 | 8.39 Output | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.03 Modify | 0.0033879 | 0.0033879 | 0.0033879 | 0.0 | 0.13 Other | | 0.2345 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 4099 Dangerous builds = 3673 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866977 -235.24051 -235.24051 256.9777 119.54327 181.47192 469.91792 -235.24051 0 1867000 -235.24632 -235.24632 -15.505161 -24.806365 -28.362478 6.6533612 -235.24632 0 1867100 -235.24654 -235.24654 7.1749742 10.479568 11.488534 -0.44317949 -235.24654 0 1867200 -235.24667 -235.24667 -12.677748 -11.550577 -11.384661 -15.098005 -235.24667 0 1867300 -235.24677 -235.24677 -5.3496316 -9.9890157 -11.385407 5.3255276 -235.24677 0 1867400 -235.24684 -235.24684 4.2818021 6.332565 6.9552637 -0.44242246 -235.24684 0 1867500 -235.24689 -235.24689 -8.2849367 -7.5261872 -7.412041 -9.9165821 -235.24689 0 1867600 -235.24693 -235.24693 -3.6378679 -6.8281703 -7.7808074 3.6953739 -235.24693 0 1867700 -235.24697 -235.24697 3.0743719 4.5825494 5.0395707 -0.39900429 -235.24697 0 1867800 -235.247 -235.247 -6.2397882 -5.657163 -5.5684599 -7.4937418 -235.247 0 1867900 -235.24702 -235.24702 -2.5914614 -4.9878067 -5.6984623 2.9118849 -235.24702 0 1868000 -235.24704 -235.24704 2.4800537 3.7707936 4.1605391 -0.49117159 -235.24704 0 1868100 -235.24706 -235.24706 -4.8558319 -4.3090197 -4.2137361 -6.0447399 -235.24706 0 1868200 -235.24708 -235.24708 -1.9958954 -3.8941853 -4.4550182 2.3615173 -235.24708 0 1868300 -235.24709 -235.24709 2.3775391 3.4420237 3.7671743 -0.076580907 -235.24709 0 1868400 -235.2471 -235.2471 -4.0503176 -3.5338852 -3.4375279 -5.1795397 -235.2471 0 1868500 -235.24712 -235.24712 -1.8116235 -3.474689 -3.9655879 2.0054066 -235.24712 0 1868600 -235.24713 -235.24713 2.3973541 3.2591971 3.5277413 0.40512385 -235.24713 0 1868700 -235.24714 -235.24714 -3.3292277 -2.8366961 -2.7385217 -4.4124655 -235.24714 0 1868800 -235.24715 -235.24715 -1.5388339 -3.0170602 -3.4518663 1.8524248 -235.24715 0 1868900 -235.24716 -235.24716 2.6161199 3.3294541 3.5589777 0.95992798 -235.24716 0 1869000 -235.24716 -235.24716 -2.9699531 -2.4137688 -2.2934073 -4.2026833 -235.24716 0 1869100 -235.24717 -235.24717 -0.98403005 -2.4062463 -2.8181669 2.2723231 -235.24717 0 1869200 -235.24733 -235.24733 2.2120518 4.2289372 -0.65667551 3.0638938 -235.24733 0 1869300 -235.24734 -235.24734 0.88038757 0.62324549 0.53851717 1.4794001 -235.24734 0 1869400 -235.24735 -235.24735 -1.0622291 -1.3898418 -0.84174472 -0.95510072 -235.24735 0 1869500 -235.24735 -235.24735 0.010177534 -0.035525036 0.045242255 0.020815383 -235.24735 0 1869524 -235.24735 -235.24735 0.0073005873 0.0020170567 0.0109769 0.0089078048 -235.24735 0 Loop time of 2.18316 on 1 procs for 2547 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.240506933 -235.247347274 -235.247347274 Force two-norm initial, final = 1.12391 3.34808e-05 Force max component initial, final = 1.00747 2.3541e-05 Final line search alpha, max atom move = 1 2.3541e-05 Iterations, force evaluations = 2547 5094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82997 | 0.82997 | 0.82997 | 0.0 | 38.02 Neigh | 0.99141 | 0.99141 | 0.99141 | 0.0 | 45.41 Comm | 0.14225 | 0.14225 | 0.14225 | 0.0 | 6.52 Output | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.02 Modify | 0.0028453 | 0.0028453 | 0.0028453 | 0.0 | 0.13 Other | | 0.2162 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 3648 Dangerous builds = 3258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869524 -235.21129 -235.21129 251.75116 127.03543 182.00738 446.21069 -235.21129 0 1869600 -235.21599 -235.21599 -6.9098795 -6.1660617 -6.1671225 -8.3964541 -235.21599 0 1869700 -235.21602 -235.21602 -2.6552627 -5.4849796 -5.7078206 3.227012 -235.21602 0 1869800 -235.21605 -235.21605 2.4835648 4.0800254 4.2106719 -0.84000281 -235.21605 0 1869900 -235.21607 -235.21607 -5.2102482 -4.5821531 -4.5788772 -6.4697143 -235.21607 0 1870000 -235.21609 -235.21609 -2.0437185 -4.2251798 -4.3979225 2.4919467 -235.21609 0 1870100 -235.2161 -235.2161 2.4018581 3.6653931 3.7722447 -0.23206345 -235.2161 0 1870200 -235.21612 -235.21612 -4.2365174 -3.649732 -3.6418113 -5.4180089 -235.21612 0 1870300 -235.21613 -235.21613 -1.847362 -3.7162245 -3.8650086 2.0391471 -235.21613 0 1870400 -235.21614 -235.21614 2.3903496 3.3807118 3.4684629 0.32187427 -235.21614 0 1870500 -235.21615 -235.21615 -3.4170723 -2.8650127 -2.8531313 -4.5330728 -235.21615 0 1870600 -235.21616 -235.21616 -1.5324197 -3.17324 -3.3031974 1.8791782 -235.21616 0 1870700 -235.21617 -235.21617 2.6066581 3.4030258 3.4790152 0.93793332 -235.21617 0 1870800 -235.21618 -235.21618 -2.9434004 -2.3350927 -2.3154 -4.1797084 -235.21618 0 1870900 -235.21619 -235.21619 -1.4241882 -2.8445177 -2.9578088 1.5297618 -235.21619 0 1871000 -235.21619 -235.21619 2.9107767 3.5129585 3.5777728 1.6415988 -235.21619 0 1871100 -235.2162 -235.2162 -2.8102467 -2.0416784 -2.0093882 -4.3796734 -235.2162 0 1871200 -235.21632 -235.21632 -44.846083 -45.842605 -44.613527 -44.082115 -235.21632 0 1871300 -235.21634 -235.21634 1.2526939 0.5469141 0.90438564 2.3067819 -235.21634 0 1871400 -235.21634 -235.21634 -0.2344834 -0.50117957 0.02477264 -0.22704326 -235.21634 0 1871500 -235.21634 -235.21634 0.041453537 0.048805853 0.066829722 0.0087250348 -235.21634 0 1871600 -235.21634 -235.21634 -0.020308367 -0.02218191 -0.015097855 -0.023645336 -235.21634 0 1871700 -235.21634 -235.21634 0.00061468254 -0.00044278405 -0.0062174234 0.0085042551 -235.21634 0 1871753 -235.21634 -235.21634 3.5445945e-07 -3.105647e-06 -6.1911632e-06 1.0360189e-05 -235.21634 0 Loop time of 1.6769 on 1 procs for 2229 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.211294747 -235.216343952 -235.216343952 Force two-norm initial, final = 1.07963 1.83212e-07 Force max component initial, final = 0.957113 4.71582e-08 Final line search alpha, max atom move = 0.5 2.35791e-08 Iterations, force evaluations = 2229 4456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67603 | 0.67603 | 0.67603 | 0.0 | 40.31 Neigh | 0.7113 | 0.7113 | 0.7113 | 0.0 | 42.42 Comm | 0.1229 | 0.1229 | 0.1229 | 0.0 | 7.33 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.03 Modify | 0.0025418 | 0.0025418 | 0.0025418 | 0.0 | 0.15 Other | | 0.1637 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 2812 Dangerous builds = 2515 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871753 -235.18931 -235.18931 317.11988 202.09315 222.26424 527.00225 -235.18931 0 1871800 -235.19549 -235.19549 16.541429 9.282626 9.3832251 30.958437 -235.19549 0 1871900 -235.19578 -235.19578 -18.580376 -22.950964 -23.106498 -9.6836668 -235.19578 0 1872000 -235.19595 -235.19595 -7.3707552 -2.3235817 -2.3591166 -17.429567 -235.19595 0 1872100 -235.19606 -235.19606 7.8593241 4.1047972 4.1256559 15.347519 -235.19606 0 1872200 -235.1962 -235.1962 3.9922969 6.5288468 6.5787524 -1.1307083 -235.1962 0 1872300 -235.19625 -235.19625 -8.1562418 -7.287642 -7.3427469 -9.8383365 -235.19625 0 1872400 -235.19629 -235.19629 -3.122725 -6.5704513 -6.6319297 3.8342059 -235.19629 0 1872500 -235.19632 -235.19632 2.9346521 4.8380688 4.8733084 -0.90742086 -235.19632 0 1872600 -235.19635 -235.19635 -6.2498748 -5.5703098 -5.6141657 -7.5651488 -235.19635 0 1872700 -235.19638 -235.19638 -2.3556165 -5.0347023 -5.0777338 3.0455865 -235.19638 0 1872800 -235.1964 -235.1964 2.4155351 4.0127541 4.0422128 -0.80836174 -235.1964 0 1872900 -235.19642 -235.19642 -5.0365396 -4.40693 -4.4412463 -6.2614425 -235.19642 0 1873000 -235.19644 -235.19644 -2.0252966 -4.236306 -4.2732479 2.4336641 -235.19644 0 1873100 -235.19645 -235.19645 2.4356661 3.7024104 3.7307086 -0.12612075 -235.19645 0 1873200 -235.19647 -235.19647 -4.2185341 -3.6221312 -3.6499395 -5.3835317 -235.19647 0 1873300 -235.19648 -235.19648 -1.8571108 -3.8028756 -3.8367197 2.0682629 -235.19648 0 1873400 -235.19649 -235.19649 2.4174293 3.4483522 3.4753492 0.32858663 -235.19649 0 1873500 -235.1965 -235.1965 -3.5298096 -2.9663718 -2.9886244 -4.6344327 -235.1965 0 1873600 -235.19651 -235.19651 -1.5742637 -3.3239991 -3.3543067 1.9555148 -235.19651 0 1873700 -235.19652 -235.19652 2.5627502 3.4216215 3.4486579 0.81797133 -235.19652 0 1873800 -235.19653 -235.19653 -3.0501867 -2.4591486 -2.4771841 -4.2142275 -235.19653 0 1873900 -235.19654 -235.19654 -1.4063333 -3.0056933 -3.0335049 1.8201984 -235.19654 0 1874000 -235.19654 -235.19654 2.7986253 3.5206205 3.5485125 1.3267429 -235.19654 0 1874100 -235.19655 -235.19655 -2.8195927 -2.1588486 -2.1741656 -4.1257639 -235.19655 0 1874200 -235.19656 -235.19656 -1.3893105 -2.8379233 -2.8642819 1.5342739 -235.19656 0 1874300 -235.19672 -235.19672 -0.52507826 -2.3000261 -2.393062 3.1178533 -235.19672 0 1874400 -235.19673 -235.19673 0.16240647 0.31998949 -0.021779954 0.18900989 -235.19673 0 1874500 -235.19673 -235.19673 -0.03122097 -0.02138262 -0.028260775 -0.044019516 -235.19673 0 1874600 -235.19673 -235.19673 -0.031061667 0.038160195 -0.091889641 -0.039455555 -235.19673 0 1874700 -235.19673 -235.19673 -0.0071805875 -0.0059649337 -0.010106483 -0.0054703459 -235.19673 0 1874800 -235.19673 -235.19673 -0.0016547873 -0.0016113626 0.00024874536 -0.0036017447 -235.19673 0 1874900 -235.19673 -235.19673 -0.014129803 -0.010835132 -0.016460053 -0.015094223 -235.19673 0 1875000 -235.19673 -235.19673 -9.2954701e-06 9.4752097e-06 4.3679536e-05 -8.1041156e-05 -235.19673 0 1875073 -235.19673 -235.19673 -1.7960427e-05 -2.0280355e-05 -3.8912379e-05 5.3114536e-06 -235.19673 0 Loop time of 3.27892 on 1 procs for 3320 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.18930527 -235.196726864 -235.196726864 Force two-norm initial, final = 1.31378 1.27339e-07 Force max component initial, final = 1.13088 8.35536e-08 Final line search alpha, max atom move = 1 8.35536e-08 Iterations, force evaluations = 3320 6640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3448 | 1.3448 | 1.3448 | 0.0 | 41.01 Neigh | 1.3396 | 1.3396 | 1.3396 | 0.0 | 40.85 Comm | 0.23942 | 0.23942 | 0.23942 | 0.0 | 7.30 Output | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.02 Modify | 0.012135 | 0.012135 | 0.012135 | 0.0 | 0.37 Other | | 0.3423 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 4256 Dangerous builds = 3848 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875073 -235.20044 -235.20044 -95.627357 -79.379212 -56.667698 -150.83516 -235.20044 0 1875100 -235.20097 -235.20097 19.725022 43.283762 41.734855 -25.84355 -235.20097 0 1875200 -235.20102 -235.20102 4.3182183 2.7191501 2.8311296 7.4043752 -235.20102 0 1875300 -235.20104 -235.20104 -4.6714417 -5.7847421 -5.7472801 -2.4823029 -235.20104 0 1875400 -235.20105 -235.20105 -1.5822689 -0.11228291 -0.19526106 -4.4392628 -235.20105 0 1875500 -235.20111 -235.20111 6.344105 5.9927469 6.0435573 6.9960108 -235.20111 0 1875600 -235.20111 -235.20111 -0.6856278 -1.0680695 -0.26708003 -0.72173385 -235.20111 0 1875700 -235.20111 -235.20111 -0.058725375 0.0084817701 -0.10240422 -0.082253676 -235.20111 0 1875800 -235.20111 -235.20111 -0.017727548 -0.048947419 -0.058303593 0.054068368 -235.20111 0 1875900 -235.20111 -235.20111 -0.0085608974 -0.01392594 -0.020882952 0.0091261996 -235.20111 0 1876000 -235.20111 -235.20111 -0.0092057537 -0.028025454 -0.0089823983 0.0093905912 -235.20111 0 1876007 -235.20111 -235.20111 0.0036158876 -0.0024651492 -0.0018382084 0.01515102 -235.20111 0 Loop time of 0.521422 on 1 procs for 934 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 = -235.200438536 -235.201113819 -235.201113819 Force two-norm initial, final = 0.388791 4.74844e-05 Force max component initial, final = 0.323841 3.25304e-05 Final line search alpha, max atom move = 1 3.25304e-05 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25508 | 0.25508 | 0.25508 | 0.0 | 48.92 Neigh | 0.17216 | 0.17216 | 0.17216 | 0.0 | 33.02 Comm | 0.032686 | 0.032686 | 0.032686 | 0.0 | 6.27 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.04 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.19 Other | | 0.0603 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 728 Dangerous builds = 659 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876007 -235.18629 -235.18629 337.66384 244.78531 232.58507 535.62114 -235.18629 0 1876100 -235.19305 -235.19305 -7.823507 -9.7015897 -9.7633811 -4.0055503 -235.19305 0 1876200 -235.19308 -235.19308 -3.4313225 -1.1392991 -1.1220572 -8.0326111 -235.19308 0 1876300 -235.1931 -235.1931 4.1041142 2.2905702 2.2857455 7.7360268 -235.1931 0 1876400 -235.19321 -235.19321 -3.9018845 -3.4230124 -3.4367449 -4.845896 -235.19321 0 1876500 -235.19322 -235.19322 -1.6399766 -3.4644889 -3.498726 2.043285 -235.19322 0 1876600 -235.19323 -235.19323 2.5799263 3.4585597 3.4825194 0.79869986 -235.19323 0 1876700 -235.19324 -235.19324 -3.1326787 -2.559636 -2.5672454 -4.2711548 -235.19324 0 1876800 -235.19342 -235.19342 11.664777 16.010836 6.3773692 12.606125 -235.19342 0 1876900 -235.19344 -235.19344 -0.15718893 -0.1523458 -0.28435723 -0.034863755 -235.19344 0 1877000 -235.19344 -235.19344 -0.018593735 -0.0089106317 -0.01290482 -0.033965753 -235.19344 0 1877100 -235.19344 -235.19344 -0.060823458 -0.016171787 -0.17771837 0.011419779 -235.19344 0 1877200 -235.19344 -235.19344 -0.0035597262 0.0059027468 -0.0096795266 -0.0069023987 -235.19344 0 1877300 -235.19344 -235.19344 -0.0032086216 0.003740795 -0.0045335105 -0.0088331492 -235.19344 0 1877400 -235.19344 -235.19344 -0.0057890972 0.0019807368 0.0008187797 -0.020166808 -235.19344 0 1877430 -235.19344 -235.19344 -0.0059396533 -0.0052101383 -0.0063642805 -0.0062445411 -235.19344 0 Loop time of 1.01531 on 1 procs for 1423 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.186287081 -235.193440732 -235.193440732 Force two-norm initial, final = 1.3707 2.27646e-05 Force max component initial, final = 1.14978 1.36714e-05 Final line search alpha, max atom move = 1 1.36714e-05 Iterations, force evaluations = 1423 2845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48331 | 0.48331 | 0.48331 | 0.0 | 47.60 Neigh | 0.33665 | 0.33665 | 0.33665 | 0.0 | 33.16 Comm | 0.059235 | 0.059235 | 0.059235 | 0.0 | 5.83 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.03 Modify | 0.0015836 | 0.0015836 | 0.0015836 | 0.0 | 0.16 Other | | 0.1342 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1330 Dangerous builds = 1200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877430 -235.1931 -235.1931 266.13475 202.75767 213.07501 382.57156 -235.1931 0 1877500 -235.19525 -235.19525 5.9839972 3.2167387 3.2043243 11.530929 -235.19525 0 1877600 -235.19528 -235.19528 -7.0798714 -8.7704288 -8.8357431 -3.6334424 -235.19528 0 1877700 -235.19531 -235.19531 -3.0407955 -0.99790928 -0.9328952 -7.191582 -235.19531 0 1877800 -235.19535 -235.19535 -4.665759 -3.8953557 -3.875628 -6.2262934 -235.19535 0 1877900 -235.19549 -235.19549 -2.5941819 -6.1137977 -2.0250215 0.35627345 -235.19549 0 1878000 -235.1955 -235.1955 -0.39689601 -4.1012629 6.3615832 -3.4510083 -235.1955 0 1878100 -235.1955 -235.1955 0.040523517 0.0052160279 0.050211519 0.066143003 -235.1955 0 1878200 -235.1955 -235.1955 0.087728554 0.030023243 0.080066209 0.15309621 -235.1955 0 1878300 -235.1955 -235.1955 0.06564742 0.13572128 0.051201033 0.01001995 -235.1955 0 1878400 -235.1955 -235.1955 0.045666664 0.0320916 0.074651923 0.030256468 -235.1955 0 1878500 -235.1955 -235.1955 0.022015949 0.029770055 0.012279981 0.023997811 -235.1955 0 1878600 -235.1955 -235.1955 0.0058873718 0.012290187 0.0063659731 -0.0009940444 -235.1955 0 1878700 -235.1955 -235.1955 0.0019145742 0.0024911178 -0.0011017371 0.0043543417 -235.1955 0 1878800 -235.1955 -235.1955 0.011039255 0.012703278 0.0093914789 0.011023007 -235.1955 0 1878898 -235.1955 -235.1955 -0.00089062388 -0.0010144998 -0.00076685489 -0.00089051698 -235.1955 0 Loop time of 0.755926 on 1 procs for 1468 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 = -235.193097228 -235.195504356 -235.195504356 Force two-norm initial, final = 1.04162 3.55931e-06 Force max component initial, final = 0.821656 2.17966e-06 Final line search alpha, max atom move = 1 2.17966e-06 Iterations, force evaluations = 1468 2936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41987 | 0.41987 | 0.41987 | 0.0 | 55.54 Neigh | 0.18995 | 0.18995 | 0.18995 | 0.0 | 25.13 Comm | 0.044369 | 0.044369 | 0.044369 | 0.0 | 5.87 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.03 Modify | 0.0015857 | 0.0015857 | 0.0015857 | 0.0 | 0.21 Other | | 0.09989 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 744 Dangerous builds = 652 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878898 -235.19671 -235.19671 237.47111 186.94415 197.63035 327.83884 -235.19671 0 1878900 -235.19695 -235.19695 15.041531 18.051623 19.210522 7.8624465 -235.19695 0 1879000 -235.19813 -235.19813 -6.1534181 -5.5181807 -5.5121507 -7.429923 -235.19813 0 1879100 -235.19815 -235.19815 -1.9927894 -4.2386788 -4.2445894 2.5048999 -235.19815 0 1879200 -235.19816 -235.19816 2.4866337 3.5680251 3.5703336 0.32154254 -235.19816 0 1879300 -235.19823 -235.19823 2.8363537 3.573386 3.573627 1.362048 -235.19823 0 1879400 -235.19826 -235.19826 0.60365798 -5.9145616 2.2537747 5.4717609 -235.19826 0 1879500 -235.19828 -235.19828 1.770994 3.0461289 4.4868548 -2.2200016 -235.19828 0 1879600 -235.19828 -235.19828 0.13758816 -0.85096874 0.5816541 0.68207912 -235.19828 0 1879700 -235.19828 -235.19828 0.020228709 0.056726343 -0.014968801 0.018928584 -235.19828 0 1879800 -235.19828 -235.19828 -0.041597965 -0.044972084 -0.067150178 -0.012671633 -235.19828 0 1879900 -235.19828 -235.19828 -0.039919958 -0.043102771 -0.10496282 0.028305713 -235.19828 0 1880000 -235.19828 -235.19828 -0.034551394 -0.053268529 -0.020659173 -0.02972648 -235.19828 0 1880100 -235.19828 -235.19828 -0.055688791 -0.058440658 -0.057634673 -0.050991042 -235.19828 0 1880200 -235.19828 -235.19828 -0.00040302577 -0.00039257779 -0.00038119171 -0.00043530781 -235.19828 0 1880239 -235.19828 -235.19828 0.00040421173 0.00033918206 0.0004488686 0.00042458452 -235.19828 0 Loop time of 0.750197 on 1 procs for 1341 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 = -235.196707076 -235.198284331 -235.198284331 Force two-norm initial, final = 0.919052 1.5217e-06 Force max component initial, final = 0.704352 9.64586e-07 Final line search alpha, max atom move = 1 9.64586e-07 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38058 | 0.38058 | 0.38058 | 0.0 | 50.73 Neigh | 0.22906 | 0.22906 | 0.22906 | 0.0 | 30.53 Comm | 0.04565 | 0.04565 | 0.04565 | 0.0 | 6.09 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.03 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.19 Other | | 0.09321 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 872 Dangerous builds = 764 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880239 -235.19984 -235.19984 204.04465 166.24955 168.53997 277.34442 -235.19984 0 1880300 -235.20071 -235.20071 -4.5231231 -9.6119173 -9.5668519 5.6093998 -235.20071 0 1880400 -235.20077 -235.20077 3.5409761 5.7217484 5.7047744 -0.80359443 -235.20077 0 1880500 -235.2008 -235.2008 -6.080035 -5.4529111 -5.4502249 -7.336969 -235.2008 0 1880600 -235.20087 -235.20087 1.0848673 -0.61967115 -0.61082951 4.4851025 -235.20087 0 1880700 -235.20093 -235.20093 0.22123547 1.7118613 1.1536986 -2.2018534 -235.20093 0 1880800 -235.20093 -235.20093 -0.43578997 0.83057912 -1.6323783 -0.50557072 -235.20093 0 1880900 -235.20094 -235.20094 0.4663067 0.26047375 0.49660047 0.64184589 -235.20094 0 1881000 -235.20094 -235.20094 0.00029779155 -0.0024066336 -0.0014175873 0.0047175955 -235.20094 0 1881100 -235.20094 -235.20094 -0.00014406628 0.00010682926 -0.0023380046 0.0017989765 -235.20094 0 1881186 -235.20094 -235.20094 0.002247567 0.0026471865 0.0033773772 0.00071813743 -235.20094 0 Loop time of 0.644659 on 1 procs for 947 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199842802 -235.200935101 -235.200935101 Force two-norm initial, final = 0.786819 1.13409e-05 Force max component initial, final = 0.596049 7.25982e-06 Final line search alpha, max atom move = 1 7.25982e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31489 | 0.31489 | 0.31489 | 0.0 | 48.85 Neigh | 0.22793 | 0.22793 | 0.22793 | 0.0 | 35.36 Comm | 0.034933 | 0.034933 | 0.034933 | 0.0 | 5.42 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.17 Other | | 0.06566 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 742 Dangerous builds = 674 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881186 -235.20227 -235.20227 144.21405 118.39511 119.1053 195.14173 -235.20227 0 1881200 -235.20259 -235.20259 2.6966896 -13.408581 -12.409509 33.908158 -235.20259 0 1881300 -235.20279 -235.20279 3.2709059 3.8682835 3.8503337 2.0941006 -235.20279 0 1881400 -235.20279 -235.20279 -0.21273263 -0.23828824 -0.15880051 -0.24110913 -235.20279 0 1881474 -235.20279 -235.20279 0.023496227 0.0096485745 0.034480086 0.026360022 -235.20279 0 Loop time of 0.149398 on 1 procs for 288 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 = -235.202268253 -235.202792986 -235.202792986 Force two-norm initial, final = 0.555635 0.000110813 Force max component initial, final = 0.419494 7.41317e-05 Final line search alpha, max atom move = 1 7.41317e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083596 | 0.083596 | 0.083596 | 0.0 | 55.95 Neigh | 0.037157 | 0.037157 | 0.037157 | 0.0 | 24.87 Comm | 0.009037 | 0.009037 | 0.009037 | 0.0 | 6.05 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.04 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.22 Other | | 0.01923 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 148 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881474 -235.20357 -235.20357 73.08668 59.248966 61.128035 98.88304 -235.20357 0 1881500 -235.20367 -235.20367 2.6178292 1.1811302 1.3975785 5.2747789 -235.20367 0 1881600 -235.20368 -235.20368 -2.1189698 -2.783501 -2.7666844 -0.8067242 -235.20368 0 1881700 -235.2037 -235.2037 -0.11637473 0.05622337 -0.0056974929 -0.39965006 -235.2037 0 1881800 -235.2037 -235.2037 -0.045370017 0.11812842 -0.33073129 0.07649282 -235.2037 0 1881900 -235.2037 -235.2037 0.02272426 0.072428696 0.021459192 -0.025715108 -235.2037 0 1882000 -235.2037 -235.2037 0.0036666361 0.0027298038 -0.0017875085 0.010057613 -235.2037 0 1882100 -235.2037 -235.2037 0.00099534972 0.00152986 0.00039820854 0.0010579806 -235.2037 0 1882118 -235.2037 -235.2037 0.0063582005 0.0091681711 0.0026903734 0.0072160569 -235.2037 0 Loop time of 0.300285 on 1 procs for 644 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 = -235.203572511 -235.203700134 -235.203700134 Force two-norm initial, final = 0.281584 2.58978e-05 Force max component initial, final = 0.212606 1.97139e-05 Final line search alpha, max atom move = 1 1.97139e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17481 | 0.17481 | 0.17481 | 0.0 | 58.21 Neigh | 0.066897 | 0.066897 | 0.066897 | 0.0 | 22.28 Comm | 0.017408 | 0.017408 | 0.017408 | 0.0 | 5.80 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.04 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.21 Other | | 0.04042 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 274 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882118 -235.20376 -235.20376 5.5774167 4.417989 4.6623167 7.6519443 -235.20376 0 1882200 -235.20376 -235.20376 0.045795153 0.02011799 0.044391562 0.072875906 -235.20376 0 1882300 -235.20376 -235.20376 0.01813679 0.0022277333 0.01752327 0.034659368 -235.20376 0 1882400 -235.20376 -235.20376 0.020709164 0.017930134 0.0053620462 0.038835312 -235.20376 0 1882500 -235.20376 -235.20376 0.0009500481 -0.012157137 0.00515867 0.0098486109 -235.20376 0 1882600 -235.20376 -235.20376 0.00020133691 0.00016109312 0.0002055677 0.00023734992 -235.20376 0 1882700 -235.20376 -235.20376 1.1894175e-05 1.3735789e-05 1.156525e-05 1.0381487e-05 -235.20376 0 1882800 -235.20376 -235.20376 2.6935102e-07 2.6422809e-07 3.1080504e-07 2.3301993e-07 -235.20376 0 1882838 -235.20376 -235.20376 1.793622e-09 -4.3409073e-10 3.4254556e-10 5.4724112e-09 -235.20376 0 Loop time of 0.267115 on 1 procs for 720 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 = -235.203756071 -235.203756827 -235.203756827 Force two-norm initial, final = 0.0215625 2.90621e-11 Force max component initial, final = 0.0164538 1.17672e-11 Final line search alpha, max atom move = 0.5 5.8836e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20535 | 0.20535 | 0.20535 | 0.0 | 76.88 Neigh | 0.001487 | 0.001487 | 0.001487 | 0.0 | 0.56 Comm | 0.012765 | 0.012765 | 0.012765 | 0.0 | 4.78 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.05 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.29 Other | | 0.04663 | | | 17.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882838 -235.20295 -235.20295 -59.499671 -48.258173 -50.098379 -80.142461 -235.20295 0 1882900 -235.203 -235.203 2.465899 4.6499652 4.6120152 -1.8642836 -235.203 0 1883000 -235.20303 -235.20303 -0.011198871 -2.1855874 -0.98973033 3.1417211 -235.20303 0 1883100 -235.20304 -235.20304 -0.18602145 -0.24622883 0.17657115 -0.48840666 -235.20304 0 1883200 -235.20304 -235.20304 -0.001019671 -0.0044986495 -0.014695925 0.016135562 -235.20304 0 1883300 -235.20304 -235.20304 -0.00056900757 -0.031744558 0.028412285 0.0016252501 -235.20304 0 1883400 -235.20304 -235.20304 0.001618176 -0.012270987 0.005275391 0.011850124 -235.20304 0 1883500 -235.20304 -235.20304 0.0089351434 0.018061346 0.022359414 -0.013615329 -235.20304 0 1883537 -235.20304 -235.20304 -0.0050653689 0.0041379879 -0.016280515 -0.0030535799 -235.20304 0 Loop time of 0.33859 on 1 procs for 699 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 = -235.202953873 -235.203036843 -235.203036843 Force two-norm initial, final = 0.229 4.02647e-05 Force max component initial, final = 0.172329 3.5006e-05 Final line search alpha, max atom move = 1 3.5006e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20514 | 0.20514 | 0.20514 | 0.0 | 60.59 Neigh | 0.066255 | 0.066255 | 0.066255 | 0.0 | 19.57 Comm | 0.019156 | 0.019156 | 0.019156 | 0.0 | 5.66 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.04 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.22 Other | | 0.04717 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 268 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883537 -235.20092 -235.20092 -133.16759 -110.80151 -111.12669 -177.57456 -235.20092 0 1883600 -235.20117 -235.20117 -15.085729 -19.461505 -19.416173 -6.3795084 -235.20117 0 1883700 -235.20126 -235.20126 -5.0180468 -2.0476746 -2.066744 -10.939722 -235.20126 0 1883800 -235.20129 -235.20129 3.1448742 1.2488535 1.259228 6.9265412 -235.20129 0 1883900 -235.20133 -235.20133 -1.0421244 -1.3148464 -1.3117246 -0.49980229 -235.20133 0 1884000 -235.20134 -235.20134 -0.22213266 0.11199265 -0.36621143 -0.41217921 -235.20134 0 1884100 -235.20135 -235.20135 0.19780792 0.0082043623 -0.067730491 0.65294989 -235.20135 0 1884200 -235.20135 -235.20135 0.016517962 0.023945461 0.14233854 -0.11673012 -235.20135 0 1884300 -235.20135 -235.20135 -0.013834068 -0.024635155 -0.022860099 0.0059930501 -235.20135 0 1884400 -235.20135 -235.20135 0.0055818929 0.017592286 0.0016254756 -0.0024720826 -235.20135 0 1884500 -235.20135 -235.20135 0.034666522 0.042384344 0.038191364 0.023423858 -235.20135 0 1884600 -235.20135 -235.20135 -0.0016181734 -0.0017144272 -0.0013314111 -0.0018086818 -235.20135 0 1884700 -235.20135 -235.20135 0.00024107846 0.0001519146 0.00013213172 0.00043918905 -235.20135 0 1884800 -235.20135 -235.20135 6.0476928e-05 -6.9354083e-05 -0.00016605126 0.00041683613 -235.20135 0 1884900 -235.20135 -235.20135 -2.5226794e-06 -1.4884042e-05 -1.072845e-05 1.8044454e-05 -235.20135 0 1885000 -235.20135 -235.20135 2.3668265e-06 6.2841418e-06 6.500475e-06 -5.6841373e-06 -235.20135 0 1885100 -235.20135 -235.20135 1.1208464e-06 9.0605769e-07 9.2077226e-07 1.5357093e-06 -235.20135 0 1885200 -235.20135 -235.20135 1.2631718e-08 -2.6425986e-08 -2.4299567e-08 8.8620706e-08 -235.20135 0 1885287 -235.20135 -235.20135 -1.0009786e-08 1.4979102e-09 1.2204393e-09 -3.2747708e-08 -235.20135 0 Loop time of 0.871343 on 1 procs for 1750 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 = -235.200920246 -235.201346384 -235.201346384 Force two-norm initial, final = 0.511386 7.37135e-11 Force max component initial, final = 0.381809 7.04068e-11 Final line search alpha, max atom move = 1 7.04068e-11 Iterations, force evaluations = 1750 3497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51572 | 0.51572 | 0.51572 | 0.0 | 59.19 Neigh | 0.18425 | 0.18425 | 0.18425 | 0.0 | 21.15 Comm | 0.049496 | 0.049496 | 0.049496 | 0.0 | 5.68 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.04 Modify | 0.0018787 | 0.0018787 | 0.0018787 | 0.0 | 0.22 Other | | 0.1196 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 736 Dangerous builds = 696 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885287 -235.19785 -235.19785 -196.76345 -163.85246 -164.90855 -261.52935 -235.19785 0 1885300 -235.19811 -235.19811 -17.812882 -6.8430021 -6.8902032 -39.70544 -235.19811 0 1885400 -235.19855 -235.19855 14.794783 12.693527 12.684043 19.006781 -235.19855 0 1885500 -235.19865 -235.19865 -10.280116 -13.103696 -13.093275 -4.6433762 -235.19865 0 1885600 -235.19869 -235.19869 -3.5688799 -1.6223722 -1.6232261 -7.4610414 -235.19869 0 1885700 -235.19871 -235.19871 3.4142199 1.9112887 1.9106024 6.4207687 -235.19871 0 1885800 -235.19873 -235.19873 -3.8667913 -4.8528166 -4.849102 -1.8984553 -235.19873 0 1885900 -235.19874 -235.19874 -1.1991654 0.14693439 0.14578733 -3.8902179 -235.19874 0 1886000 -235.19877 -235.19877 7.7683694 7.4010983 7.39565 8.5083598 -235.19877 0 1886100 -235.19881 -235.19881 0.30290596 0.91300804 -1.0675098 1.0632197 -235.19881 0 1886200 -235.19881 -235.19881 -0.099835177 -0.10285884 -0.094333277 -0.10231342 -235.19881 0 1886300 -235.19881 -235.19881 0.0054006426 -0.0018023703 0.016596534 0.0014077641 -235.19881 0 1886400 -235.19881 -235.19881 0.019679607 0.0091341423 -0.01171717 0.061621847 -235.19881 0 1886500 -235.19881 -235.19881 0.0074134426 0.0059530032 0.015594421 0.00069290353 -235.19881 0 1886545 -235.19881 -235.19881 -0.001726652 -0.00047622908 -0.0045746967 -0.00012903025 -235.19881 0 Loop time of 0.86936 on 1 procs for 1258 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 = -235.197852812 -235.198810118 -235.198810118 Force two-norm initial, final = 0.754929 1.64481e-05 Force max component initial, final = 0.56223 9.83273e-06 Final line search alpha, max atom move = 1 9.83273e-06 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37576 | 0.37576 | 0.37576 | 0.0 | 43.22 Neigh | 0.3401 | 0.3401 | 0.3401 | 0.0 | 39.12 Comm | 0.055956 | 0.055956 | 0.055956 | 0.0 | 6.44 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.03 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.15 Other | | 0.09598 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1372 Dangerous builds = 1292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886545 -235.1946 -235.1946 -230.22658 -185.29499 -196.44589 -308.93887 -235.1946 0 1886600 -235.19527 -235.19527 -20.71005 -9.2849482 -9.0223063 -43.822895 -235.19527 0 1886700 -235.19568 -235.19568 13.99758 12.075567 12.040603 17.876569 -235.19568 0 1886800 -235.19579 -235.19579 -10.78044 -13.708249 -13.793648 -4.8394237 -235.19579 0 1886900 -235.19583 -235.19583 -1.5000941 1.5675487 1.6484686 -7.7162995 -235.19583 0 1887000 -235.19586 -235.19586 4.1566933 2.6146242 2.5774486 7.2780071 -235.19586 0 1887100 -235.19588 -235.19588 -4.7499926 -5.8805338 -5.9144729 -2.454971 -235.19588 0 1887200 -235.19589 -235.19589 -1.7685384 -0.27099861 -0.23201329 -4.8026032 -235.19589 0 1887300 -235.19598 -235.19598 -4.2263968 -3.5377061 -3.5105942 -5.6308902 -235.19598 0 1887400 -235.196 -235.196 -1.5139229 0.96737559 -1.9194573 -3.5896868 -235.196 0 1887500 -235.196 -235.196 0.006521125 0.0095636261 -0.13160223 0.14160198 -235.196 0 1887600 -235.196 -235.196 -0.0085662783 -0.055279373 0.17552817 -0.14594763 -235.196 0 1887700 -235.196 -235.196 -0.0024723136 0.00039251512 -0.00093469822 -0.0068747577 -235.196 0 1887737 -235.196 -235.196 0.000106184 -0.00054705637 -0.0025100522 0.0033756606 -235.196 0 Loop time of 1.42098 on 1 procs for 1192 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194601854 -235.196000442 -235.196000442 Force two-norm initial, final = 0.884994 1.51775e-05 Force max component initial, final = 0.663985 7.25436e-06 Final line search alpha, max atom move = 1 7.25436e-06 Iterations, force evaluations = 1192 2383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60072 | 0.60072 | 0.60072 | 0.0 | 42.27 Neigh | 0.59192 | 0.59192 | 0.59192 | 0.0 | 41.66 Comm | 0.10939 | 0.10939 | 0.10939 | 0.0 | 7.70 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.09 Other | | 0.1175 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1436 Dangerous builds = 1365 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887737 -235.19182 -235.19182 -242.36843 -187.1211 -207.84872 -332.13547 -235.19182 0 1887800 -235.19269 -235.19269 -34.907606 -44.648123 -45.350329 -14.724366 -235.19269 0 1887900 -235.19316 -235.19316 -11.897644 -4.8130838 -4.4917045 -26.388142 -235.19316 0 1888000 -235.19331 -235.19331 10.230286 7.5526099 7.473566 15.664683 -235.19331 0 1888100 -235.19338 -235.19338 -7.9591637 -9.9927714 -10.113772 -3.7709481 -235.19338 0 1888200 -235.19341 -235.19341 -3.7868193 -1.3813658 -1.2851061 -8.693986 -235.19341 0 1888300 -235.19344 -235.19344 4.1551726 2.5979633 2.5479134 7.319641 -235.19344 0 1888400 -235.19346 -235.19346 -4.9603918 -6.1174843 -6.1864229 -2.5772681 -235.19346 0 1888500 -235.19358 -235.19358 -2.1450499 -1.8763445 -1.8253165 -2.7334886 -235.19358 0 1888600 -235.1936 -235.1936 -2.489226 -4.7258028 0.29194682 -3.0338219 -235.1936 0 1888700 -235.19361 -235.19361 -0.040448316 -0.0084460181 -0.040008276 -0.072890653 -235.19361 0 1888800 -235.19361 -235.19361 -0.010037518 0.0027736167 -0.0085345819 -0.024351588 -235.19361 0 1888900 -235.19361 -235.19361 0.088160356 -0.032865362 0.13602383 0.1613226 -235.19361 0 1889000 -235.19361 -235.19361 0.013155951 0.017245123 0.0039782709 0.018244458 -235.19361 0 1889100 -235.19361 -235.19361 0.029760828 0.064495536 0.019534712 0.005252235 -235.19361 0 1889109 -235.19361 -235.19361 -0.00792016 -0.015616881 0.0041138976 -0.012257497 -235.19361 0 Loop time of 1.04726 on 1 procs for 1372 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19181744 -235.193607622 -235.193607622 Force two-norm initial, final = 0.936328 5.25243e-05 Force max component initial, final = 0.713626 3.35424e-05 Final line search alpha, max atom move = 1 3.35424e-05 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47141 | 0.47141 | 0.47141 | 0.0 | 45.01 Neigh | 0.43439 | 0.43439 | 0.43439 | 0.0 | 41.48 Comm | 0.066003 | 0.066003 | 0.066003 | 0.0 | 6.30 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.03 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.12 Other | | 0.07393 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1486 Dangerous builds = 1434 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889109 -235.19319 -235.19319 -288.98681 -214.70721 -218.25446 -433.99876 -235.19319 0 1889200 -235.1982 -235.1982 -10.05681 -10.349177 -9.3543759 -10.466876 -235.1982 0 1889300 -235.19831 -235.19831 -0.16750778 -0.39248825 -0.32360825 0.21357317 -235.19831 0 1889400 -235.19831 -235.19831 1.2290688 1.2264684 0.83042084 1.630317 -235.19831 0 1889500 -235.19831 -235.19831 0.017988486 0.12183613 -0.18709429 0.11922362 -235.19831 0 1889600 -235.19831 -235.19831 0.011600954 0.015622262 0.017084885 0.0020957143 -235.19831 0 1889700 -235.19831 -235.19831 0.055337142 0.012907207 0.083073709 0.070030509 -235.19831 0 1889800 -235.19831 -235.19831 0.015279653 0.026411854 0.0084553063 0.010971799 -235.19831 0 1889900 -235.19831 -235.19831 0.0026436951 -0.0006541867 0.0040342083 0.0045510637 -235.19831 0 1890000 -235.19831 -235.19831 0.0008571338 0.0033712427 -0.0015143786 0.00071453729 -235.19831 0 1890100 -235.19831 -235.19831 0.00028943411 0.0015115529 -9.4336394e-05 -0.00054891421 -235.19831 0 1890174 -235.19831 -235.19831 -0.00023704555 0.00077448521 0.00038405324 -0.0018696751 -235.19831 0 Loop time of 0.355763 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 = energy tolerance Energy initial, next-to-last, final = -235.193188372 -235.198313128 -235.198313128 Force two-norm initial, final = 1.1478 5.07323e-06 Force max component initial, final = 0.932178 4.01625e-06 Final line search alpha, max atom move = 1 4.01625e-06 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24405 | 0.24405 | 0.24405 | 0.0 | 68.60 Neigh | 0.038798 | 0.038798 | 0.038798 | 0.0 | 10.91 Comm | 0.018592 | 0.018592 | 0.018592 | 0.0 | 5.23 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.05 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.25 Other | | 0.05325 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 190 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890174 -235.21361 -235.21361 -286.72541 -185.89404 -207.22206 -467.06014 -235.21361 0 1890200 -235.21741 -235.21741 -416.01972 -369.48319 -372.3458 -506.23018 -235.21741 0 1890300 -235.21926 -235.21926 -15.354922 -19.253393 -19.398759 -7.4126141 -235.21926 0 1890400 -235.2197 -235.2197 -9.1743396 -11.628592 -11.717157 -4.1772698 -235.2197 0 1890500 -235.21974 -235.21974 -4.3264636 -1.6181281 -1.6073603 -9.7539024 -235.21974 0 1890600 -235.21976 -235.21976 3.7817715 2.2582052 2.2572122 6.8298971 -235.21976 0 1890700 -235.21978 -235.21978 -4.9849698 -6.1013166 -6.145432 -2.7081609 -235.21978 0 1890800 -235.21979 -235.21979 -2.1854707 -0.48929296 -0.47855495 -5.5885643 -235.21979 0 1890900 -235.21981 -235.21981 2.9576647 1.6524608 1.6510654 5.5694679 -235.21981 0 1891000 -235.21982 -235.21982 -3.9940882 -4.921376 -4.9565065 -2.1043821 -235.21982 0 1891100 -235.21983 -235.21983 -1.6140935 -0.17649188 -0.16546187 -4.5003267 -235.21983 0 1891200 -235.21984 -235.21984 2.823032 1.6984598 1.6991419 5.0714942 -235.21984 0 1891300 -235.21985 -235.21985 -3.270799 -4.1378818 -4.1678163 -1.5066989 -235.21985 0 1891400 -235.21986 -235.21986 -1.2722074 0.055941431 0.067518844 -3.9400825 -235.21986 0 1891500 -235.21986 -235.21986 2.625142 1.5904103 1.5912814 4.6937343 -235.21986 0 1891600 -235.21987 -235.21987 -3.0238252 -3.9073691 -3.9360213 -1.2280851 -235.21987 0 1891700 -235.22005 -235.22005 -0.6675874 -2.4120378 -0.21521338 0.62448895 -235.22005 0 1891800 -235.22005 -235.22005 -0.065979723 -0.25751266 0.25585215 -0.19627865 -235.22005 0 1891900 -235.22005 -235.22005 -0.014709097 0.00089148037 0.033029922 -0.078048695 -235.22005 0 1892000 -235.22005 -235.22005 0.029227306 0.065102527 -0.0095668772 0.032146268 -235.22005 0 1892100 -235.22005 -235.22005 0.031690241 -0.011113555 0.053744025 0.052440254 -235.22005 0 1892200 -235.22005 -235.22005 0.015763889 0.027128134 -0.0081978552 0.028361389 -235.22005 0 1892272 -235.22005 -235.22005 0.014365485 0.0012646166 0.022334989 0.01949685 -235.22005 0 Loop time of 1.32687 on 1 procs for 2098 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.213612486 -235.220052543 -235.220052543 Force two-norm initial, final = 1.17676 7.6715e-05 Force max component initial, final = 1.00271 4.79208e-05 Final line search alpha, max atom move = 1 4.79208e-05 Iterations, force evaluations = 2098 4196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59913 | 0.59913 | 0.59913 | 0.0 | 45.15 Neigh | 0.52978 | 0.52978 | 0.52978 | 0.0 | 39.93 Comm | 0.081407 | 0.081407 | 0.081407 | 0.0 | 6.14 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.03 Modify | 0.0018044 | 0.0018044 | 0.0018044 | 0.0 | 0.14 Other | | 0.1144 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 2572 Dangerous builds = 2358 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892272 -235.24733 -235.24733 -225.3989 -119.43158 -170.07593 -386.68917 -235.24733 0 1892300 -235.24858 -235.24858 -28.174022 -56.371 -60.502391 32.351325 -235.24858 0 1892400 -235.25092 -235.25092 -6.1328612 -5.4904043 -5.4148978 -7.4932815 -235.25092 0 1892500 -235.25094 -235.25094 -1.9735163 -3.9803503 -4.3877019 2.4475034 -235.25094 0 1892600 -235.25096 -235.25096 2.3768919 3.4990146 3.7398751 -0.10821408 -235.25096 0 1892700 -235.25099 -235.25099 -3.3056383 -2.7672385 -2.6908852 -4.4587912 -235.25099 0 1892800 -235.251 -235.251 -1.470836 -2.9736782 -3.2780954 1.8392657 -235.251 0 1892900 -235.25101 -235.25101 2.6310412 3.3479981 3.5114164 1.033709 -235.25101 0 1893000 -235.25109 -235.25109 -15.642055 -10.049625 -9.1217576 -27.754781 -235.25109 0 1893100 -235.25115 -235.25115 -2.1713464 0.87358018 1.4513655 -8.8389849 -235.25115 0 1893200 -235.25116 -235.25116 -0.48359494 0.33887525 -2.2194574 0.42979733 -235.25116 0 1893300 -235.25116 -235.25116 -0.034402035 -0.030249798 -0.062508761 -0.010447546 -235.25116 0 1893400 -235.25116 -235.25116 -0.020915461 -0.01850073 0.029761222 -0.074006874 -235.25116 0 1893500 -235.25116 -235.25116 0.0005368457 -0.0036206809 -0.00031434118 0.0055455592 -235.25116 0 1893600 -235.25116 -235.25116 0.010655052 0.014559413 0.011552079 0.0058536628 -235.25116 0 1893700 -235.25116 -235.25116 -0.0023316377 -0.0023569926 -0.0022780921 -0.0023598284 -235.25116 0 1893790 -235.25116 -235.25116 -3.271369e-05 2.7963787e-05 -6.5616777e-05 -6.0488079e-05 -235.25116 0 Loop time of 0.799349 on 1 procs for 1518 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.247325728 -235.251163781 -235.251163781 Force two-norm initial, final = 0.949828 2.0987e-07 Force max component initial, final = 0.829747 1.40758e-07 Final line search alpha, max atom move = 1 1.40758e-07 Iterations, force evaluations = 1518 3036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40403 | 0.40403 | 0.40403 | 0.0 | 50.55 Neigh | 0.26588 | 0.26588 | 0.26588 | 0.0 | 33.26 Comm | 0.048014 | 0.048014 | 0.048014 | 0.0 | 6.01 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.03 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.15 Other | | 0.07993 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1333 Dangerous builds = 1192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893790 -235.279 -235.279 -202.34944 -103.5327 -158.32058 -345.19503 -235.279 0 1893800 -235.27961 -235.27961 -38.469627 -60.005427 -61.765724 6.3622715 -235.27961 0 1893900 -235.28115 -235.28115 14.948613 23.191497 26.830043 -5.1756993 -235.28115 0 1894000 -235.28169 -235.28169 -21.7171 -19.410038 -18.705379 -27.035884 -235.28169 0 1894100 -235.28192 -235.28192 -6.6717259 -12.579735 -15.348201 7.9127579 -235.28192 0 1894200 -235.28206 -235.28206 4.8351061 7.3519378 8.593796 -1.4404155 -235.28206 0 1894300 -235.28213 -235.28213 -9.3750843 -8.4518658 -8.1415769 -11.53181 -235.28213 0 1894400 -235.28218 -235.28218 -3.6874023 -6.7983489 -8.3033455 4.0394875 -235.28218 0 1894500 -235.28223 -235.28223 -1.9745745 -0.17610603 0.64047375 -6.3880911 -235.28223 0 1894600 -235.28226 -235.28226 4.0382022 2.4455633 1.7497914 7.9192518 -235.28226 0 1894700 -235.28228 -235.28228 -5.6394155 -6.6881943 -7.2588002 -2.971252 -235.28228 0 1894800 -235.2823 -235.2823 -2.6509009 -1.1292746 -0.43662033 -6.3868077 -235.2823 0 1894900 -235.28231 -235.28231 3.2239136 2.0921465 1.5983815 5.9812129 -235.28231 0 1895000 -235.28233 -235.28233 -4.3327266 -5.1202271 -5.5517341 -2.3262186 -235.28233 0 1895100 -235.28234 -235.28234 -1.7845448 -0.57572 -0.019638449 -4.7582759 -235.28234 0 1895200 -235.28235 -235.28235 2.826919 1.8731848 1.4563729 5.1511992 -235.28235 0 1895300 -235.28236 -235.28236 -3.3467059 -4.0423423 -4.4182611 -1.5795142 -235.28236 0 1895400 -235.28237 -235.28237 -1.2757448 -0.20827089 0.28769166 -3.9066552 -235.28237 0 1895500 -235.28238 -235.28238 2.5843486 1.7525556 1.3892131 4.6112771 -235.28238 0 1895600 -235.28238 -235.28238 -2.542143 -3.1518466 -3.4769094 -0.99767288 -235.28238 0 1895700 -235.28239 -235.28239 -0.85526398 0.22069805 0.72705548 -3.5135455 -235.28239 0 1895800 -235.2824 -235.2824 2.3024399 1.5071682 1.1563793 4.2437723 -235.2824 0 1895900 -235.28241 -235.28241 -2.2268975 -1.3398673 -0.93722207 -4.4036031 -235.28241 0 1896000 -235.28252 -235.28252 -10.752487 -4.6746293 -4.7390659 -22.843766 -235.28252 0 1896100 -235.28253 -235.28253 -0.1315177 0.10958823 -0.35504401 -0.14909732 -235.28253 0 1896200 -235.28253 -235.28253 -0.040697891 -0.071369584 -0.044576646 -0.0061474449 -235.28253 0 1896300 -235.28253 -235.28253 -0.021862808 -0.026407272 -0.020602476 -0.018578677 -235.28253 0 1896400 -235.28253 -235.28253 -0.0091555888 -0.01138097 -0.021904845 0.0058190485 -235.28253 0 1896500 -235.28253 -235.28253 -0.003281205 -0.001545596 -0.0032925925 -0.0050054266 -235.28253 0 1896600 -235.28253 -235.28253 0.026012054 0.056624888 -0.017124788 0.038536062 -235.28253 0 1896700 -235.28253 -235.28253 -6.2142152e-06 -0.00028424299 -0.00049691001 0.00076251036 -235.28253 0 1896760 -235.28253 -235.28253 -2.5188216e-05 -1.9004599e-05 -2.2910479e-05 -3.3649569e-05 -235.28253 0 Loop time of 1.79996 on 1 procs for 2970 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.279002739 -235.282526815 -235.282526815 Force two-norm initial, final = 0.851391 1.20981e-07 Force max component initial, final = 0.740434 7.21896e-08 Final line search alpha, max atom move = 1 7.21896e-08 Iterations, force evaluations = 2970 5940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75911 | 0.75911 | 0.75911 | 0.0 | 42.17 Neigh | 0.75204 | 0.75204 | 0.75204 | 0.0 | 41.78 Comm | 0.12885 | 0.12885 | 0.12885 | 0.0 | 7.16 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.03 Modify | 0.0024011 | 0.0024011 | 0.0024011 | 0.0 | 0.13 Other | | 0.157 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 3610 Dangerous builds = 3233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896760 -235.31137 -235.31137 -215.31046 -101.9337 -169.82087 -374.17681 -235.31137 0 1896800 -235.31373 -235.31373 -29.96551 -49.965776 -65.76555 25.834797 -235.31373 0 1896900 -235.31513 -235.31513 15.468638 21.595272 27.003093 -2.1924515 -235.31513 0 1897000 -235.31568 -235.31568 -22.848425 -20.856155 -19.68963 -27.99949 -235.31568 0 1897100 -235.31594 -235.31594 -8.4034756 -14.023311 -19.199651 8.012535 -235.31594 0 1897200 -235.31613 -235.31613 5.6134818 7.6395583 9.6264142 -0.42552713 -235.31613 0 1897300 -235.31621 -235.31621 -10.325882 -9.4751168 -8.927373 -12.575158 -235.31621 0 1897400 -235.31628 -235.31628 -4.6617961 -7.6821144 -10.556976 4.2537024 -235.31628 0 1897500 -235.31633 -235.31633 3.5249122 4.8333079 6.1357619 -0.39433313 -235.31633 0 1897600 -235.31637 -235.31637 -7.0274358 -6.4600976 -6.089745 -8.5324648 -235.31637 0 1897700 -235.3164 -235.3164 -3.3902809 -5.5579509 -7.6439041 3.0310125 -235.3164 0 1897800 -235.31643 -235.31643 2.7292729 3.6963092 4.6663304 -0.17482081 -235.31643 0 1897900 -235.31673 -235.31673 -22.173593 -27.356101 -33.551737 -5.6129425 -235.31673 0 1898000 -235.31675 -235.31675 -1.7269463 -1.8997758 -2.1283642 -1.1526988 -235.31675 0 1898100 -235.31676 -235.31676 0.78679867 0.88996163 0.53964833 0.93078605 -235.31676 0 1898200 -235.31676 -235.31676 0.087820811 0.19770216 -0.29811826 0.36387853 -235.31676 0 1898300 -235.31676 -235.31676 0.061911028 0.052095943 0.043317917 0.090319226 -235.31676 0 1898400 -235.31676 -235.31676 0.032425209 0.047832123 0.040536586 0.0089069169 -235.31676 0 1898500 -235.31676 -235.31676 0.01771162 0.0084870236 0.036230597 0.0084172387 -235.31676 0 1898600 -235.31676 -235.31676 -0.097237635 -0.11439381 -0.086932185 -0.090386909 -235.31676 0 1898700 -235.31676 -235.31676 0.00099511764 0.0038251577 0.00040507092 -0.0012448757 -235.31676 0 1898800 -235.31676 -235.31676 0.0030716898 0.0062378517 -0.0030091645 0.0059863822 -235.31676 0 1898900 -235.31676 -235.31676 0.00020946217 0.00074525204 0.0015759738 -0.0016928394 -235.31676 0 1899000 -235.31676 -235.31676 9.2832564e-06 -0.00013118253 -6.8715811e-05 0.00022774811 -235.31676 0 1899048 -235.31676 -235.31676 3.1043332e-06 -1.3666098e-05 -2.8148864e-05 5.1127961e-05 -235.31676 0 Loop time of 1.18221 on 1 procs for 2288 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.311367673 -235.316759678 -235.316759678 Force two-norm initial, final = 0.917208 1.32466e-07 Force max component initial, final = 0.802285 1.09646e-07 Final line search alpha, max atom move = 1 1.09646e-07 Iterations, force evaluations = 2288 4576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58234 | 0.58234 | 0.58234 | 0.0 | 49.26 Neigh | 0.38455 | 0.38455 | 0.38455 | 0.0 | 32.53 Comm | 0.082317 | 0.082317 | 0.082317 | 0.0 | 6.96 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.03 Modify | 0.0019038 | 0.0019038 | 0.0019038 | 0.0 | 0.16 Other | | 0.1307 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1934 Dangerous builds = 1716 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1899048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899048 -235.34917 -235.34917 -188.26933 -78.850526 -134.31851 -351.63896 -235.34917 0 1899100 -235.35232 -235.35232 -46.936126 -42.826393 -39.769675 -58.212309 -235.35232 0 1899200 -235.35331 -235.35331 -15.05112 -23.803292 -35.393744 14.043677 -235.35331 0 1899300 -235.35372 -235.35372 9.1604098 12.023159 16.054539 -0.59646772 -235.35372 0 1899400 -235.35394 -235.35394 -15.128414 -13.949998 -12.999574 -18.435669 -235.35394 0 1899500 -235.35407 -235.35407 -6.4210071 -10.090462 -14.929743 5.7571835 -235.35407 0 1899600 -235.35416 -235.35416 4.7529562 6.1914506 8.2193815 -0.1519635 -235.35416 0 1899700 -235.35422 -235.35422 -8.9597842 -8.2773538 -7.7290384 -10.872961 -235.35422 0 1899800 -235.35427 -235.35427 -4.2776477 -6.6714848 -9.8565484 3.6950902 -235.35427 0 1899900 -235.35431 -235.35431 3.3426562 4.3259348 5.7185662 -0.016532312 -235.35431 0 1900000 -235.35434 -235.35434 -6.5449345 -6.0525894 -5.6583553 -7.9238588 -235.35434 0 1900100 -235.35437 -235.35437 -3.2859145 -5.1040842 -7.5356334 2.7819741 -235.35437 0 1900200 -235.35439 -235.35439 2.5746793 3.3720941 4.4958806 -0.14393667 -235.35439 0 1900300 -235.35441 -235.35441 -5.0862265 -4.6671859 -4.3136288 -6.2778649 -235.35441 0 1900400 -235.35443 -235.35443 -2.2168305 -3.5962522 -5.4368372 2.382598 -235.35443 0 1900500 -235.35445 -235.35445 2.217646 2.937871 3.9486715 -0.23360444 -235.35445 0 1900600 -235.35446 -235.35446 -4.185328 -3.7970437 -3.4499459 -5.3089942 -235.35446 0 1900700 -235.35448 -235.35448 -1.8075185 -2.9526936 -4.4825738 2.012712 -235.35448 0 1900800 -235.35449 -235.35449 2.1538895 2.7581359 3.6170062 0.086526296 -235.35449 0 1900900 -235.3545 -235.3545 -3.5002488 -3.1396052 -2.8029933 -4.5581478 -235.3545 0 1901000 -235.35451 -235.35451 -1.5378305 -2.5617213 -3.9284616 1.8766913 -235.35451 0 1901100 -235.35452 -235.35452 2.2943772 2.7965376 3.5290109 0.55758316 -235.35452 0 1901200 -235.35453 -235.35453 -2.9674743 -2.6095711 -2.2569104 -4.0359413 -235.35453 0 1901300 -235.35453 -235.35453 -1.3789537 -2.2943429 -3.5177902 1.6752719 -235.35453 0 1901400 -235.35454 -235.35454 2.54559 2.9596097 3.5877764 1.0893839 -235.35454 0 1901500 -235.35455 -235.35455 -2.7271176 -2.3327791 -1.9243708 -3.9242029 -235.35455 0 1901600 -235.35471 -235.35471 -0.14917444 -0.37053249 -0.62002955 0.54303871 -235.35471 0 1901700 -235.35472 -235.35472 0.98297733 -0.0767061 1.8311969 1.1944411 -235.35472 0 1901800 -235.35472 -235.35472 0.69483544 0.94930609 0.846486 0.28871424 -235.35472 0 1901900 -235.35472 -235.35472 -0.0039113914 0.038774059 0.017422063 -0.067930296 -235.35472 0 1902000 -235.35472 -235.35472 0.0058935762 -0.0041354766 -0.0093693174 0.031185523 -235.35472 0 1902100 -235.35472 -235.35472 -0.00288395 -0.0022702476 0.00095379803 -0.0073354004 -235.35472 0 1902200 -235.35472 -235.35472 0.002678299 0.0028651706 0.00076456009 0.0044051663 -235.35472 0 1902209 -235.35472 -235.35472 -8.6590436e-06 -3.3975948e-05 -8.9120264e-05 9.7119082e-05 -235.35472 0 Loop time of 2.83366 on 1 procs for 3161 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.349172151 -235.35471939 -235.35471939 Force two-norm initial, final = 0.834825 1.07261e-06 Force max component initial, final = 0.753594 2.42758e-07 Final line search alpha, max atom move = 0.5 1.21379e-07 Iterations, force evaluations = 3161 6320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1513 | 1.1513 | 1.1513 | 0.0 | 40.63 Neigh | 1.2127 | 1.2127 | 1.2127 | 0.0 | 42.80 Comm | 0.15781 | 0.15781 | 0.15781 | 0.0 | 5.57 Output | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.02 Modify | 0.0029249 | 0.0029249 | 0.0029249 | 0.0 | 0.10 Other | | 0.3084 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 4230 Dangerous builds = 3789 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902209 -235.38931 -235.38931 -157.29153 -100.97203 -59.32815 -311.5744 -235.38931 0 1902300 -235.39252 -235.39252 20.148735 27.569069 35.855995 -2.9788599 -235.39252 0 1902400 -235.39342 -235.39342 -26.864828 -24.744993 -23.031277 -32.818214 -235.39342 0 1902500 -235.39374 -235.39374 -8.869558 -14.135301 -20.684548 8.2111749 -235.39374 0 1902600 -235.3939 -235.3939 5.4864262 7.3132862 9.7072809 -0.56128846 -235.3939 0 1902700 -235.39399 -235.39399 -10.055865 -9.3160906 -8.6383251 -12.213179 -235.39399 0 1902800 -235.39405 -235.39405 -4.5088532 -7.065279 -10.399702 3.9384218 -235.39405 0 1902900 -235.39409 -235.39409 3.3537652 4.3984084 5.8159099 -0.15302268 -235.39409 0 1903000 -235.39437 -235.39437 -0.87705307 -0.56366439 -0.14709317 -1.9204017 -235.39437 0 1903100 -235.39444 -235.39444 -0.379345 -0.54491693 -0.99306711 0.39994904 -235.39444 0 1903200 -235.39445 -235.39445 -0.028686846 -0.0096183566 -0.060977195 -0.015464986 -235.39445 0 1903300 -235.39445 -235.39445 -0.03949326 0.019625108 -0.049392503 -0.088712386 -235.39445 0 1903400 -235.39445 -235.39445 0.036325596 2.0311518e-05 0.10218938 0.0067671001 -235.39445 0 1903500 -235.39445 -235.39445 0.012483206 0.020916157 -0.00074304324 0.017276504 -235.39445 0 1903580 -235.39445 -235.39445 0.015536128 0.0033053593 0.023432552 0.019870474 -235.39445 0 Loop time of 0.917641 on 1 procs for 1371 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 = -235.389305489 -235.394447883 -235.394447883 Force two-norm initial, final = 0.726052 7.0429e-05 Force max component initial, final = 0.667419 5.01642e-05 Final line search alpha, max atom move = 1 5.01642e-05 Iterations, force evaluations = 1371 2742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4057 | 0.4057 | 0.4057 | 0.0 | 44.21 Neigh | 0.35079 | 0.35079 | 0.35079 | 0.0 | 38.23 Comm | 0.060261 | 0.060261 | 0.060261 | 0.0 | 6.57 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.03 Modify | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 0.16 Other | | 0.09909 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1354 Dangerous builds = 1199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903580 -235.42611 -235.42611 -77.208028 -49.586516 18.349699 -200.38727 -235.42611 0 1903600 -235.42828 -235.42828 -5.6609343 -36.216495 23.820801 -4.5871098 -235.42828 0 1903700 -235.4284 -235.4284 4.0546053 2.7531394 1.6398309 7.7708454 -235.4284 0 1903800 -235.42842 -235.42842 -5.1513022 -5.9283746 -6.7019055 -2.8236264 -235.42842 0 1903900 -235.42844 -235.42844 -2.1189695 -1.019357 -0.052188954 -5.2853626 -235.42844 0 1904000 -235.42845 -235.42845 2.8120503 2.0003118 1.3028169 5.1330221 -235.42845 0 1904100 -235.42846 -235.42846 -3.2253903 -3.7761443 -4.3218613 -1.5781652 -235.42846 0 1904200 -235.42847 -235.42847 -1.1164218 -0.2542895 0.51615416 -3.61113 -235.42847 0 1904300 -235.42848 -235.42848 3.7067397 3.3506859 3.077212 4.6923213 -235.42848 0 1904400 -235.42855 -235.42855 -0.023496659 -0.075084087 0.083845365 -0.079251254 -235.42855 0 1904500 -235.42855 -235.42855 -0.1727785 -0.08174463 -0.37791949 -0.058671396 -235.42855 0 1904600 -235.42856 -235.42856 0.062280671 0.12354247 0.12018724 -0.056887688 -235.42856 0 1904700 -235.42856 -235.42856 -0.036532903 0.0043803248 -0.041430043 -0.072548989 -235.42856 0 1904800 -235.42856 -235.42856 -0.025149535 -0.022659548 -0.018593107 -0.034195949 -235.42856 0 1904900 -235.42856 -235.42856 -0.0034135037 -0.0028110221 0.0087147477 -0.016144237 -235.42856 0 1904989 -235.42856 -235.42856 1.5491173e-05 0.00017485626 -0.00014984129 2.1458551e-05 -235.42856 0 Loop time of 0.874454 on 1 procs for 1409 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 = -235.426114715 -235.428555203 -235.428555203 Force two-norm initial, final = 0.455787 1.676e-06 Force max component initial, final = 0.429093 3.93086e-07 Final line search alpha, max atom move = 0.5 1.96543e-07 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4023 | 0.4023 | 0.4023 | 0.0 | 46.01 Neigh | 0.31689 | 0.31689 | 0.31689 | 0.0 | 36.24 Comm | 0.056242 | 0.056242 | 0.056242 | 0.0 | 6.43 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.03 Modify | 0.0015495 | 0.0015495 | 0.0015495 | 0.0 | 0.18 Other | | 0.09719 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1242 Dangerous builds = 1106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904989 -235.44813 -235.44813 3.821707 -8.4994043 69.315002 -49.350477 -235.44813 0 1905000 -235.44822 -235.44822 -9.6727298 -4.654858 0.30784403 -24.671176 -235.44822 0 1905100 -235.44838 -235.44838 6.7593554 4.3189387 3.2916647 12.667463 -235.44838 0 1905200 -235.44841 -235.44841 -4.7151945 -5.5293157 -5.9184245 -2.6978434 -235.44841 0 1905300 -235.44842 -235.44842 -3.1529013 -3.1592103 -3.1808197 -3.118674 -235.44842 0 1905400 -235.44843 -235.44843 -0.1518444 -0.24322532 -0.25776942 0.045461528 -235.44843 0 1905500 -235.44843 -235.44843 0.024497908 0.0053635976 0.039562442 0.028567684 -235.44843 0 1905600 -235.44843 -235.44843 -0.0011416224 -0.0020243002 -0.0010540383 -0.00034652865 -235.44843 0 1905700 -235.44843 -235.44843 -0.00026093099 -0.00099639216 -0.0010782292 0.0012918284 -235.44843 0 1905800 -235.44843 -235.44843 -6.6932025e-07 1.0412745e-05 -2.8220708e-07 -1.2138499e-05 -235.44843 0 1905900 -235.44843 -235.44843 -2.0890917e-08 3.9327962e-08 -1.2657554e-07 2.4574821e-08 -235.44843 0 1906000 -235.44843 -235.44843 -1.072719e-08 -1.259927e-08 -8.8831442e-09 -1.0699156e-08 -235.44843 0 Loop time of 0.534608 on 1 procs for 1011 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 = -235.44813303 -235.448430591 -235.448430591 Force two-norm initial, final = 0.186923 4.14942e-11 Force max component initial, final = 0.148406 2.69802e-11 Final line search alpha, max atom move = 1 2.69802e-11 Iterations, force evaluations = 1011 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29475 | 0.29475 | 0.29475 | 0.0 | 55.13 Neigh | 0.13712 | 0.13712 | 0.13712 | 0.0 | 25.65 Comm | 0.031772 | 0.031772 | 0.031772 | 0.0 | 5.94 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.04 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.20 Other | | 0.06967 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 530 Dangerous builds = 474 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906000 -235.45253 -235.45253 62.936008 15.392728 90.087141 83.328156 -235.45253 0 1906100 -235.45278 -235.45278 -0.89633268 -0.58731574 -0.94481121 -1.1568711 -235.45278 0 1906200 -235.45278 -235.45278 0.11693185 0.18684912 0.072280058 0.091666355 -235.45278 0 1906300 -235.45278 -235.45278 0.054163412 0.096200709 0.00064671321 0.065642814 -235.45278 0 1906400 -235.45278 -235.45278 -0.02755085 -0.036651776 0.023192248 -0.069193023 -235.45278 0 1906500 -235.45278 -235.45278 -0.012052379 -0.0082253453 0.0007537899 -0.028685581 -235.45278 0 1906600 -235.45278 -235.45278 -0.035209638 -0.029936216 -0.030475227 -0.045217471 -235.45278 0 1906700 -235.45278 -235.45278 -0.0035667067 -0.0021873579 -0.0020572136 -0.0064555486 -235.45278 0 1906723 -235.45278 -235.45278 0.0064812095 0.0075037229 0.0028100441 0.0091298615 -235.45278 0 Loop time of 0.277537 on 1 procs for 723 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.452532812 -235.452783 -235.452783 Force two-norm initial, final = 0.266339 2.6959e-05 Force max component initial, final = 0.192886 1.95486e-05 Final line search alpha, max atom move = 1 1.95486e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20108 | 0.20108 | 0.20108 | 0.0 | 72.45 Neigh | 0.012717 | 0.012717 | 0.012717 | 0.0 | 4.58 Comm | 0.014848 | 0.014848 | 0.014848 | 0.0 | 5.35 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.05 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.27 Other | | 0.04801 | | | 17.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906723 -235.44659 -235.44659 110.75923 43.009871 94.282546 194.98527 -235.44659 0 1906800 -235.44818 -235.44818 -9.0215476 -11.219841 -10.998992 -4.8458097 -235.44818 0 1906900 -235.44822 -235.44822 -3.8587628 -1.2742253 -1.5312909 -8.770772 -235.44822 0 1907000 -235.44825 -235.44825 4.0212507 2.3342012 2.4966866 7.2328642 -235.44825 0 1907100 -235.44832 -235.44832 -3.7084218 -5.4627052 -5.3106207 -0.35193939 -235.44832 0 1907200 -235.4484 -235.4484 1.3426872 3.4041332 3.2060069 -2.5820785 -235.4484 0 1907300 -235.44841 -235.44841 0.89257704 0.55987528 0.50836368 1.6094922 -235.44841 0 1907400 -235.44841 -235.44841 0.013365952 0.06242119 0.036860446 -0.059183781 -235.44841 0 1907500 -235.44841 -235.44841 0.00080581073 -0.001037424 0.00040075036 0.0030541059 -235.44841 0 1907600 -235.44841 -235.44841 0.00047206731 0.00065198907 0.00052304064 0.00024117222 -235.44841 0 1907674 -235.44841 -235.44841 0.00017828398 0.00017181882 0.0002282709 0.00013476222 -235.44841 0 Loop time of 0.564085 on 1 procs for 951 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 = -235.446588385 -235.448408735 -235.448408735 Force two-norm initial, final = 0.480596 7.0172e-07 Force max component initial, final = 0.417538 4.88897e-07 Final line search alpha, max atom move = 1 4.88897e-07 Iterations, force evaluations = 951 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27251 | 0.27251 | 0.27251 | 0.0 | 48.31 Neigh | 0.19042 | 0.19042 | 0.19042 | 0.0 | 33.76 Comm | 0.035465 | 0.035465 | 0.035465 | 0.0 | 6.29 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.04 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.18 Other | | 0.0645 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 778 Dangerous builds = 699 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907674 -235.43939 -235.43939 109.06621 39.650768 87.037147 200.51071 -235.43939 0 1907700 -235.44097 -235.44097 -4.2640904 -7.0201783 -6.5512316 0.77913855 -235.44097 0 1907800 -235.441 -235.441 2.4267691 4.3127075 4.0020308 -1.0344311 -235.441 0 1907900 -235.44102 -235.44102 -4.9954111 -4.3244748 -4.4156011 -6.2461573 -235.44102 0 1908000 -235.44104 -235.44104 -1.8651575 -4.0681204 -3.7082376 2.1808854 -235.44104 0 1908100 -235.44105 -235.44105 2.2624066 3.4092814 3.2187925 0.15914601 -235.44105 0 1908200 -235.44106 -235.44106 -3.1078208 -2.5176474 -2.6014506 -4.2043646 -235.44106 0 1908300 -235.44107 -235.44107 -1.3135707 -2.9201285 -2.6589493 1.6383656 -235.44107 0 1908400 -235.44108 -235.44108 2.8101407 3.5014355 3.3821294 1.5468571 -235.44108 0 1908500 -235.44113 -235.44113 0.78475398 1.0985316 1.05991 0.19582032 -235.44113 0 1908600 -235.44115 -235.44115 2.9852807 4.5429164 1.4872356 2.92569 -235.44115 0 1908700 -235.44115 -235.44115 0.70434471 0.73634385 0.37090619 1.0057841 -235.44115 0 1908800 -235.44115 -235.44115 -0.27652064 -1.1517535 0.46198416 -0.13979263 -235.44115 0 1908900 -235.44115 -235.44115 0.0070605914 0.00045176161 0.015154548 0.0055754647 -235.44115 0 1908952 -235.44115 -235.44115 0.0014303022 0.0029895629 -3.5185913e-05 0.0013365295 -235.44115 0 Loop time of 0.872586 on 1 procs for 1278 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 = -235.439387951 -235.441154456 -235.441154456 Force two-norm initial, final = 0.484142 8.2866e-06 Force max component initial, final = 0.429465 6.40605e-06 Final line search alpha, max atom move = 1 6.40605e-06 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3758 | 0.3758 | 0.3758 | 0.0 | 43.07 Neigh | 0.34487 | 0.34487 | 0.34487 | 0.0 | 39.52 Comm | 0.057818 | 0.057818 | 0.057818 | 0.0 | 6.63 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.03 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.16 Other | | 0.09242 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 1409 Dangerous builds = 1254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908952 -235.42773 -235.42773 59.810174 -11.071831 65.300635 125.20172 -235.42773 0 1909000 -235.42834 -235.42834 -1.7172181 -1.1507555 -1.2828819 -2.7180168 -235.42834 0 1909100 -235.42838 -235.42838 -0.98266122 -0.93660019 -1.0396941 -0.97168942 -235.42838 0 1909200 -235.42838 -235.42838 0.46586755 0.52375054 0.39717335 0.47667876 -235.42838 0 1909300 -235.42839 -235.42839 0.21877695 0.14485942 0.23806936 0.27340208 -235.42839 0 1909400 -235.42839 -235.42839 0.022013628 0.028462775 0.0064271156 0.031150993 -235.42839 0 1909500 -235.42839 -235.42839 0.012744414 0.0064473153 0.013177279 0.018608648 -235.42839 0 1909600 -235.42839 -235.42839 0.017089348 0.017755396 0.038459785 -0.0049471377 -235.42839 0 1909700 -235.42839 -235.42839 -0.047825703 -0.069960506 -0.019425418 -0.054091186 -235.42839 0 1909800 -235.42839 -235.42839 0.0053687406 0.005598133 0.0062279554 0.0042801336 -235.42839 0 1909893 -235.42839 -235.42839 8.3756264e-05 6.4263804e-05 8.1999727e-05 0.00010500526 -235.42839 0 Loop time of 0.37231 on 1 procs for 941 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 = -235.427731357 -235.428385846 -235.428385846 Force two-norm initial, final = 0.30867 3.17415e-07 Force max component initial, final = 0.268217 2.24914e-07 Final line search alpha, max atom move = 1 2.24914e-07 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2565 | 0.2565 | 0.2565 | 0.0 | 68.89 Neigh | 0.035978 | 0.035978 | 0.035978 | 0.0 | 9.66 Comm | 0.019594 | 0.019594 | 0.019594 | 0.0 | 5.26 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.05 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.26 Other | | 0.05908 | | | 15.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 150 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909893 -235.40675 -235.40675 13.036627 -64.129764 40.720448 62.519196 -235.40675 0 1909900 -235.40684 -235.40684 14.999931 6.7743198 -1.2242996 39.449774 -235.40684 0 1910000 -235.40695 -235.40695 -7.9746 -10.42608 -9.3690613 -4.1286584 -235.40695 0 1910100 -235.40697 -235.40697 -1.3924796 0.21335754 -0.40606213 -3.9847341 -235.40697 0 1910200 -235.40699 -235.40699 -1.7863667 -1.9682822 -2.6397723 -0.75104557 -235.40699 0 1910300 -235.40699 -235.40699 -0.014247007 0.083835939 -0.043097462 -0.083479497 -235.40699 0 1910400 -235.40699 -235.40699 0.056658247 0.056243874 0.060242559 0.053488309 -235.40699 0 1910500 -235.40699 -235.40699 0.037609705 0.034049086 0.054638518 0.024141511 -235.40699 0 1910600 -235.40699 -235.40699 0.014973876 0.032174458 0.016007127 -0.0032599564 -235.40699 0 1910700 -235.40699 -235.40699 0.051740529 0.059164841 0.06771064 0.028346106 -235.40699 0 1910723 -235.40699 -235.40699 -0.015834674 -0.025544367 -0.0069903394 -0.014969317 -235.40699 0 Loop time of 0.433447 on 1 procs for 830 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 = -235.406749465 -235.406991871 -235.406991871 Force two-norm initial, final = 0.21333 7.27329e-05 Force max component initial, final = 0.137397 5.47565e-05 Final line search alpha, max atom move = 1 5.47565e-05 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23151 | 0.23151 | 0.23151 | 0.0 | 53.41 Neigh | 0.11835 | 0.11835 | 0.11835 | 0.0 | 27.30 Comm | 0.026809 | 0.026809 | 0.026809 | 0.0 | 6.19 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.04 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.20 Other | | 0.05575 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 482 Dangerous builds = 430 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1910723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910723 -235.377 -235.377 -2.9259473 -81.870683 23.074858 50.017983 -235.377 0 1910800 -235.37722 -235.37722 -5.6159813 -7.4329319 -6.4381498 -2.9768621 -235.37722 0 1910900 -235.37723 -235.37723 -0.65995384 0.99370935 0.15847477 -3.1320456 -235.37723 0 1911000 -235.37724 -235.37724 -0.13504822 -0.041791359 -0.45659183 0.093238533 -235.37724 0 1911100 -235.37724 -235.37724 -0.022691227 0.0011306562 -0.057077958 -0.01212638 -235.37724 0 1911200 -235.37724 -235.37724 -0.060589481 -0.097933947 -0.032998692 -0.050835803 -235.37724 0 1911300 -235.37724 -235.37724 -0.014445398 -0.0040997071 -0.014549244 -0.024687244 -235.37724 0 1911400 -235.37724 -235.37724 -0.039825348 -0.062468164 -0.034726471 -0.02228141 -235.37724 0 1911500 -235.37724 -235.37724 -0.015031686 -0.012832859 -0.027613332 -0.0046488679 -235.37724 0 1911566 -235.37724 -235.37724 -0.005296914 -0.0039595781 -0.0032053095 -0.0087258544 -235.37724 0 Loop time of 0.3966 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.376995683 -235.377240209 -235.377240209 Force two-norm initial, final = 0.214087 2.71459e-05 Force max component initial, final = 0.175409 1.86911e-05 Final line search alpha, max atom move = 1 1.86911e-05 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23341 | 0.23341 | 0.23341 | 0.0 | 58.85 Neigh | 0.084112 | 0.084112 | 0.084112 | 0.0 | 21.21 Comm | 0.022988 | 0.022988 | 0.022988 | 0.0 | 5.80 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.04 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.21 Other | | 0.05508 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5855 Ave neighs/atom = 50.4741 Neighbor list builds = 350 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1911566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911566 -235.34358 -235.34358 14.817805 -50.43123 7.1875625 87.697083 -235.34358 0 1911600 -235.34398 -235.34398 9.5160634 15.172563 11.753196 1.6224308 -235.34398 0 1911700 -235.34408 -235.34408 -7.8247769 -6.7595627 -7.3181464 -9.3966218 -235.34408 0 1911800 -235.3441 -235.3441 -2.049517 -5.0382858 -3.3131657 2.2029006 -235.3441 0 1911900 -235.34411 -235.34411 2.6121001 3.6027665 3.0069643 1.2265695 -235.34411 0 1912000 -235.34414 -235.34414 -0.36890709 -0.86012362 -0.68865814 0.4420605 -235.34414 0 1912100 -235.34414 -235.34414 -0.64181077 -0.47267625 -0.81663258 -0.63612348 -235.34414 0 1912200 -235.34414 -235.34414 0.079367046 -0.058049776 0.27387435 0.022276567 -235.34414 0 1912300 -235.34414 -235.34414 -0.012337376 -0.0043434257 -0.012012403 -0.020656299 -235.34414 0 1912400 -235.34414 -235.34414 -0.002496802 -0.0043859073 -0.00013147848 -0.0029730203 -235.34414 0 1912415 -235.34414 -235.34414 0.0022456373 0.0017110834 0.0034451311 0.0015806972 -235.34414 0 Loop time of 0.537935 on 1 procs for 849 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.343578953 -235.344144576 -235.344144576 Force two-norm initial, final = 0.223769 9.00444e-06 Force max component initial, final = 0.18789 7.38146e-06 Final line search alpha, max atom move = 1 7.38146e-06 Iterations, force evaluations = 849 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27538 | 0.27538 | 0.27538 | 0.0 | 51.19 Neigh | 0.16772 | 0.16772 | 0.16772 | 0.0 | 31.18 Comm | 0.032298 | 0.032298 | 0.032298 | 0.0 | 6.00 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.18 Other | | 0.06139 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 648 Dangerous builds = 565 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912415 -235.31589 -235.31589 65.335176 36.161091 -0.22085385 160.06529 -235.31589 0 1912500 -235.31714 -235.31714 -24.380854 -21.004744 -22.980682 -29.157135 -235.31714 0 1912600 -235.31739 -235.31739 -7.8344104 -17.559515 -12.187951 6.2442345 -235.31739 0 1912700 -235.31747 -235.31747 4.4778267 7.2714674 5.6840793 0.47793326 -235.31747 0 1912800 -235.31752 -235.31752 -6.607035 -5.7098477 -6.2048115 -7.9064459 -235.31752 0 1912900 -235.31754 -235.31754 -2.6753168 -6.2826929 -4.3162321 2.5729747 -235.31754 0 1913000 -235.31756 -235.31756 2.2440718 3.8282546 2.9524026 -0.04844169 -235.31756 0 1913100 -235.31757 -235.31757 -3.5405814 -2.8519235 -3.2231412 -4.5466796 -235.31757 0 1913200 -235.31758 -235.31758 -1.4648377 -3.6789387 -2.4759155 1.7603412 -235.31758 0 1913300 -235.31759 -235.31759 2.8004432 3.7060361 3.2054158 1.4898776 -235.31759 0 1913400 -235.31759 -235.31759 -2.809095 -1.6741742 -2.2850428 -4.4680681 -235.31759 0 1913500 -235.31766 -235.31766 -3.8074648 -2.4681865 -2.7682614 -6.1859466 -235.31766 0 1913600 -235.31766 -235.31766 -1.6344511 -0.60204916 -1.9200324 -2.3812717 -235.31766 0 1913700 -235.31766 -235.31766 -0.027057148 -0.0313746 0.030421592 -0.080218434 -235.31766 0 1913800 -235.31766 -235.31766 0.098028058 0.25096208 0.031266897 0.011855193 -235.31766 0 1913900 -235.31766 -235.31766 -0.0041753939 -0.0043518716 -0.0044036037 -0.0037707064 -235.31766 0 1913902 -235.31766 -235.31766 0.00022486966 0.00037177133 0.00034835213 -4.5514493e-05 -235.31766 0 Loop time of 1.06683 on 1 procs for 1487 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.315885046 -235.317664542 -235.317664542 Force two-norm initial, final = 0.362261 3.87942e-06 Force max component initial, final = 0.342951 1.11321e-06 Final line search alpha, max atom move = 0.5 5.56603e-07 Iterations, force evaluations = 1487 2973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44909 | 0.44909 | 0.44909 | 0.0 | 42.10 Neigh | 0.44158 | 0.44158 | 0.44158 | 0.0 | 41.39 Comm | 0.072153 | 0.072153 | 0.072153 | 0.0 | 6.76 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.03 Modify | 0.0016663 | 0.0016663 | 0.0016663 | 0.0 | 0.16 Other | | 0.1021 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1756 Dangerous builds = 1561 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913902 -235.30536 -235.30536 94.464871 103.93381 -2.0369117 181.49771 -235.30536 0 1914000 -235.30698 -235.30698 -25.703837 -22.633653 -24.053596 -30.424262 -235.30698 0 1914100 -235.30725 -235.30725 -8.0393383 -17.20622 -13.724524 6.8127291 -235.30725 0 1914200 -235.30734 -235.30734 4.4142083 7.1992304 6.1235467 -0.0801522 -235.30734 0 1914300 -235.3074 -235.3074 -6.8686333 -6.0106566 -6.3508628 -8.2443805 -235.3074 0 1914400 -235.30743 -235.30743 -2.5795959 -5.827846 -4.6485182 2.7375766 -235.30743 0 1914500 -235.30745 -235.30745 2.2944799 3.8915489 3.3070402 -0.31514926 -235.30745 0 1914600 -235.30746 -235.30746 -3.9180776 -3.253804 -3.5035045 -4.9969243 -235.30746 0 1914700 -235.30756 -235.30756 -1.1498094 -4.5091948 -2.6776875 3.7374542 -235.30756 0 1914800 -235.30757 -235.30757 0.017123465 0.11063217 0.059274545 -0.11853632 -235.30757 0 1914900 -235.30757 -235.30757 -0.058491713 0.15438885 -0.027517177 -0.30234682 -235.30757 0 1915000 -235.30757 -235.30757 -0.0060200542 -0.0020626874 0.0016127817 -0.017610257 -235.30757 0 1915100 -235.30757 -235.30757 -0.037852837 -0.057006525 -0.045216636 -0.011335351 -235.30757 0 1915140 -235.30757 -235.30757 -0.0096561465 -0.013256401 -0.0063592899 -0.009352749 -235.30757 0 Loop time of 0.778203 on 1 procs for 1238 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.305364701 -235.307573102 -235.307573102 Force two-norm initial, final = 0.458329 4.49472e-05 Force max component initial, final = 0.38894 2.83974e-05 Final line search alpha, max atom move = 1 2.83974e-05 Iterations, force evaluations = 1238 2475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34246 | 0.34246 | 0.34246 | 0.0 | 44.01 Neigh | 0.30132 | 0.30132 | 0.30132 | 0.0 | 38.72 Comm | 0.05169 | 0.05169 | 0.05169 | 0.0 | 6.64 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.03 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.17 Other | | 0.08121 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1288 Dangerous builds = 1146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915140 -235.30662 -235.30662 8.5165952 5.3010869 -3.0191015 23.2678 -235.30662 0 1915200 -235.30666 -235.30666 0.42333322 0.071521374 0.43460457 0.76387372 -235.30666 0 1915300 -235.30666 -235.30666 -0.066632357 -0.35361977 0.083914986 0.069807716 -235.30666 0 1915400 -235.30666 -235.30666 -0.0057095875 0.0019435503 -0.017777282 -0.0012950307 -235.30666 0 1915500 -235.30666 -235.30666 -0.12440367 -0.16949401 -0.098188767 -0.10552823 -235.30666 0 1915600 -235.30666 -235.30666 -0.0013541093 -0.00054437509 -0.0018025872 -0.0017153657 -235.30666 0 1915700 -235.30666 -235.30666 -0.0013001625 -0.0017612605 -0.00072733409 -0.0014118931 -235.30666 0 1915800 -235.30666 -235.30666 -1.1708038e-05 8.6154799e-06 -7.4871941e-05 3.1132348e-05 -235.30666 0 1915864 -235.30666 -235.30666 6.885576e-07 5.3066077e-06 -4.090508e-06 8.4957318e-07 -235.30666 0 Loop time of 0.287726 on 1 procs for 724 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.306622324 -235.306659929 -235.306659929 Force two-norm initial, final = 0.0533244 2.17806e-08 Force max component initial, final = 0.0498732 1.13743e-08 Final line search alpha, max atom move = 1 1.13743e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21924 | 0.21924 | 0.21924 | 0.0 | 76.20 Neigh | 0.0097604 | 0.0097604 | 0.0097604 | 0.0 | 3.39 Comm | 0.013247 | 0.013247 | 0.013247 | 0.0 | 4.60 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.05 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.25 Other | | 0.04464 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 50 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915864 -235.30728 -235.30728 -1.8940122 2.2705875 2.5773086 -10.529933 -235.30728 0 1915900 -235.30729 -235.30729 0.35727371 -0.030540939 0.098389743 1.0039723 -235.30729 0 1916000 -235.30729 -235.30729 0.046487696 0.030934462 0.089693004 0.018835623 -235.30729 0 1916100 -235.30729 -235.30729 0.0044888687 0.030142617 -0.020006803 0.0033307922 -235.30729 0 1916200 -235.30729 -235.30729 0.0038623276 0.0082597824 0.0016132162 0.001713984 -235.30729 0 1916242 -235.30729 -235.30729 -3.2400148e-05 -0.00048406268 -0.00017351614 0.00056037838 -235.30729 0 Loop time of 0.280492 on 1 procs for 378 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.307277301 -235.307287118 -235.307287118 Force two-norm initial, final = 0.024701 3.10504e-06 Force max component initial, final = 0.0225707 1.2012e-06 Final line search alpha, max atom move = 1 1.2012e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20414 | 0.20414 | 0.20414 | 0.0 | 72.78 Neigh | 0.0061646 | 0.0061646 | 0.0061646 | 0.0 | 2.20 Comm | 0.0065718 | 0.0065718 | 0.0065718 | 0.0 | 2.34 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.13 Other | | 0.06317 | | | 22.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916242 -235.31369 -235.31369 -71.592032 -79.863948 6.8322403 -141.74439 -235.31369 0 1916300 -235.31442 -235.31442 21.822575 6.078777 13.743112 45.645837 -235.31442 0 1916400 -235.31488 -235.31488 -20.837056 -27.722654 -24.171722 -10.616793 -235.31488 0 1916500 -235.31504 -235.31504 -5.6083281 -0.55301323 -3.0329958 -13.238975 -235.31504 0 1916600 -235.31511 -235.31511 2.6983723 -2.5649104 0.15577094 10.504256 -235.31511 0 1916700 -235.31515 -235.31515 -6.7756344 -9.0478001 -7.8493921 -3.4297111 -235.31515 0 1916800 -235.31517 -235.31517 -2.4733631 -0.13560164 -1.3275227 -5.9569649 -235.31517 0 1916900 -235.31518 -235.31518 3.0374615 1.2740542 2.1900357 5.6482947 -235.31518 0 1917000 -235.31526 -235.31526 0.35506681 -2.3454925 -0.73759162 4.1482846 -235.31526 0 1917100 -235.31529 -235.31529 -2.412149 -2.3288912 -1.1239501 -3.7836058 -235.31529 0 1917200 -235.31529 -235.31529 0.45394522 0.36812892 0.72049512 0.27321162 -235.31529 0 1917300 -235.31529 -235.31529 0.01607223 0.017114667 0.016183066 0.014918957 -235.31529 0 1917400 -235.31529 -235.31529 -0.00020421349 0.00028116952 0.00013535802 -0.001029168 -235.31529 0 1917500 -235.31529 -235.31529 0.00024619988 -0.0014657033 0.0051067537 -0.0029024507 -235.31529 0 1917600 -235.31529 -235.31529 0.00012334809 0.00029853591 0.00059900774 -0.00052749937 -235.31529 0 1917700 -235.31529 -235.31529 -0.00015120118 0.00093275115 -0.00013283881 -0.0012535159 -235.31529 0 1917756 -235.31529 -235.31529 0.00088075468 0.00079957642 0.00083505482 0.0010076328 -235.31529 0 Loop time of 1.58931 on 1 procs for 1514 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.313685682 -235.315288023 -235.315288023 Force two-norm initial, final = 0.35719 3.39559e-06 Force max component initial, final = 0.303825 2.16009e-06 Final line search alpha, max atom move = 1 2.16009e-06 Iterations, force evaluations = 1514 3026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81114 | 0.81114 | 0.81114 | 0.0 | 51.04 Neigh | 0.52905 | 0.52905 | 0.52905 | 0.0 | 33.29 Comm | 0.082347 | 0.082347 | 0.082347 | 0.0 | 5.18 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.02 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.09 Other | | 0.165 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1264 Dangerous builds = 1126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917756 -235.33776 -235.33776 -77.61598 -62.174235 7.0522178 -177.72592 -235.33776 0 1917800 -235.3387 -235.3387 -48.55426 -65.137026 -55.629924 -24.89583 -235.3387 0 1917900 -235.33946 -235.33946 -10.853608 -0.72202915 -6.1221931 -25.716602 -235.33946 0 1918000 -235.33968 -235.33968 8.5051487 1.9533308 5.5746333 17.987482 -235.33968 0 1918100 -235.33976 -235.33976 -9.5223565 -12.836999 -10.870174 -4.8598954 -235.33976 0 1918200 -235.3398 -235.3398 -2.924138 -0.093802863 -1.6580076 -7.0206037 -235.3398 0 1918300 -235.33982 -235.33982 3.5376172 1.0764949 2.4422678 7.0940888 -235.33982 0 1918400 -235.33984 -235.33984 -4.6408749 -6.1531124 -5.2520661 -2.5174463 -235.33984 0 1918500 -235.33992 -235.33992 -8.9443937 -13.412779 -8.5548843 -4.8655179 -235.33992 0 1918600 -235.33995 -235.33995 -2.4163527 -3.1089437 -1.9441 -2.1960143 -235.33995 0 1918700 -235.33996 -235.33996 -0.32092198 -0.6305231 -0.044321697 -0.28792115 -235.33996 0 1918800 -235.33996 -235.33996 -0.085717519 -0.12637124 -0.17748516 0.046703844 -235.33996 0 1918900 -235.33996 -235.33996 -0.014265451 -0.0097564034 -0.011989241 -0.021050709 -235.33996 0 1919000 -235.33996 -235.33996 -0.0021937506 -0.008885936 -0.0024752511 0.0047799353 -235.33996 0 1919100 -235.33996 -235.33996 -7.4337263e-05 -0.00029180819 -8.193e-05 0.0001507264 -235.33996 0 1919192 -235.33996 -235.33996 7.3170966e-05 2.7799676e-05 7.1247691e-05 0.00012046553 -235.33996 0 Loop time of 1.46111 on 1 procs for 1436 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.337755367 -235.339958846 -235.339958846 Force two-norm initial, final = 0.415275 3.06182e-07 Force max component initial, final = 0.38087 2.58218e-07 Final line search alpha, max atom move = 1 2.58218e-07 Iterations, force evaluations = 1436 2871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57295 | 0.57295 | 0.57295 | 0.0 | 39.21 Neigh | 0.59638 | 0.59638 | 0.59638 | 0.0 | 40.82 Comm | 0.076863 | 0.076863 | 0.076863 | 0.0 | 5.26 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.02 Modify | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 0.09 Other | | 0.2133 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1294 Dangerous builds = 1147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919192 -235.37214 -235.37214 -23.779025 32.358697 -1.3039333 -102.39184 -235.37214 0 1919200 -235.37251 -235.37251 -39.849245 47.429929 2.1734844 -169.15115 -235.37251 0 1919300 -235.37277 -235.37277 -8.0126169 -10.705403 -9.2284597 -4.1039878 -235.37277 0 1919400 -235.3728 -235.3728 -2.2907638 -0.0852574 -1.185058 -5.6019761 -235.3728 0 1919500 -235.37281 -235.37281 2.6575548 1.3737745 1.9982295 4.6006604 -235.37281 0 1919600 -235.37284 -235.37284 2.8313547 3.2395571 2.9609511 2.2935559 -235.37284 0 1919700 -235.37285 -235.37285 0.088933576 0.022465872 0.18224256 0.062092292 -235.37285 0 1919800 -235.37285 -235.37285 0.16787483 -0.24679567 0.6470625 0.10335766 -235.37285 0 1919900 -235.37285 -235.37285 -0.0002300526 -0.00010445245 -0.00041581597 -0.00016988939 -235.37285 0 1920000 -235.37285 -235.37285 0.0011783459 -0.0014309164 0.0010494017 0.0039165523 -235.37285 0 1920006 -235.37285 -235.37285 0.00022161571 0.00014924475 0.00043125865 8.4343732e-05 -235.37285 0 Loop time of 0.392118 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.372139777 -235.372845803 -235.372845803 Force two-norm initial, final = 0.238019 1.31086e-06 Force max component initial, final = 0.219385 9.2391e-07 Final line search alpha, max atom move = 1 9.2391e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19487 | 0.19487 | 0.19487 | 0.0 | 49.70 Neigh | 0.12837 | 0.12837 | 0.12837 | 0.0 | 32.74 Comm | 0.024319 | 0.024319 | 0.024319 | 0.0 | 6.20 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.04 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.18 Other | | 0.0437 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 632 Dangerous builds = 558 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920006 -235.40319 -235.40319 -1.5436058 74.578393 -23.516334 -55.692875 -235.40319 0 1920100 -235.40344 -235.40344 4.3619367 1.6030599 2.65494 8.8278103 -235.40344 0 1920200 -235.40345 -235.40345 -2.7251897 -3.6971105 -3.2799574 -1.1985012 -235.40345 0 1920300 -235.40346 -235.40346 -1.1662547 -1.4268177 -1.1385173 -0.93342905 -235.40346 0 1920400 -235.40346 -235.40346 0.18652536 0.18966534 0.25810426 0.11180648 -235.40346 0 1920500 -235.40346 -235.40346 0.018443424 0.0039894753 0.036021517 0.015319281 -235.40346 0 1920560 -235.40346 -235.40346 0.00271811 -0.00063143078 0.0042634868 0.0045222739 -235.40346 0 Loop time of 0.249282 on 1 procs for 554 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 = -235.403191271 -235.403464787 -235.403464787 Force two-norm initial, final = 0.208924 2.01398e-05 Force max component initial, final = 0.159784 9.69115e-06 Final line search alpha, max atom move = 1 9.69115e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12022 | 0.12022 | 0.12022 | 0.0 | 48.23 Neigh | 0.085824 | 0.085824 | 0.085824 | 0.0 | 34.43 Comm | 0.015761 | 0.015761 | 0.015761 | 0.0 | 6.32 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.17 Other | | 0.02696 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 422 Dangerous builds = 372 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920560 -235.42587 -235.42587 -8.6982664 67.269319 -38.230676 -55.133442 -235.42587 0 1920600 -235.426 -235.426 9.2777924 4.4841937 5.7379933 17.61119 -235.426 0 1920700 -235.42606 -235.42606 -6.0876604 -7.783959 -7.2910721 -3.18795 -235.42606 0 1920800 -235.42607 -235.42607 -1.059254 0.34281418 -0.022375717 -3.4982005 -235.42607 0 1920900 -235.42608 -235.42608 0.029838153 -0.2270763 0.16705219 0.14953856 -235.42608 0 1921000 -235.42608 -235.42608 0.042216821 0.02580589 -0.00084724711 0.10169182 -235.42608 0 1921100 -235.42608 -235.42608 0.036425134 0.0046375807 0.066621305 0.038016516 -235.42608 0 1921200 -235.42608 -235.42608 0.018079283 -0.0031850149 0.023306811 0.034116052 -235.42608 0 1921300 -235.42608 -235.42608 0.0055314606 0.00073785769 0.004915053 0.010941471 -235.42608 0 1921400 -235.42608 -235.42608 0.0019761771 0.011912386 -0.0053807753 -0.00060307923 -235.42608 0 1921423 -235.42608 -235.42608 -0.002007183 0.0018651405 6.2172946e-05 -0.0079488623 -235.42608 0 Loop time of 0.600491 on 1 procs for 863 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.425867164 -235.426083529 -235.426083529 Force two-norm initial, final = 0.205715 1.9541e-05 Force max component initial, final = 0.144125 1.70338e-05 Final line search alpha, max atom move = 1 1.70338e-05 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32818 | 0.32818 | 0.32818 | 0.0 | 54.65 Neigh | 0.18819 | 0.18819 | 0.18819 | 0.0 | 31.34 Comm | 0.021882 | 0.021882 | 0.021882 | 0.0 | 3.64 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.13 Other | | 0.06133 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 486 Dangerous builds = 435 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921423 -235.43937 -235.43937 -49.024884 19.01806 -61.963117 -104.12959 -235.43937 0 1921500 -235.43986 -235.43986 0.38349896 0.30465922 0.82546154 0.020376105 -235.43986 0 1921600 -235.43988 -235.43988 -0.75570409 -0.98598897 -0.82999092 -0.45113239 -235.43988 0 1921700 -235.43988 -235.43988 0.065445423 0.14271803 -0.016869398 0.07048764 -235.43988 0 1921800 -235.43988 -235.43988 0.22749459 0.30362122 0.20531642 0.17354614 -235.43988 0 1921900 -235.43988 -235.43988 0.029577058 0.02841235 0.0056004143 0.054718411 -235.43988 0 1922000 -235.43988 -235.43988 0.038033806 0.032474388 0.024016558 0.057610471 -235.43988 0 1922100 -235.43988 -235.43988 0.022857836 -0.0014027951 0.04742885 0.022547454 -235.43988 0 1922200 -235.43988 -235.43988 0.029477607 0.018195993 0.046322416 0.023914411 -235.43988 0 1922300 -235.43988 -235.43988 0.0027306737 -0.006558856 0.0064311547 0.0083197224 -235.43988 0 1922400 -235.43988 -235.43988 -0.0086961974 -0.010095988 -0.0072149143 -0.0087776901 -235.43988 0 1922480 -235.43988 -235.43988 6.1816525e-07 7.5932953e-07 2.3631738e-09 1.0928031e-06 -235.43988 0 Loop time of 0.327029 on 1 procs for 1057 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.439370838 -235.439877389 -235.439877389 Force two-norm initial, final = 0.266828 2.43911e-07 Force max component initial, final = 0.223098 6.31911e-08 Final line search alpha, max atom move = 0.5 3.15956e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23803 | 0.23803 | 0.23803 | 0.0 | 72.79 Neigh | 0.018265 | 0.018265 | 0.018265 | 0.0 | 5.58 Comm | 0.016788 | 0.016788 | 0.016788 | 0.0 | 5.13 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.05 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.28 Other | | 0.05286 | | | 16.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1922480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922480 -235.44622 -235.44622 -98.243598 -35.929268 -86.246043 -172.55548 -235.44622 0 1922500 -235.44747 -235.44747 -24.280808 -26.761309 -24.655748 -21.425369 -235.44747 0 1922600 -235.44758 -235.44758 -4.5159732 9.1105207 7.7015659 -30.360006 -235.44758 0 1922700 -235.44761 -235.44761 0.011991848 -1.0268085 1.2203721 -0.15758806 -235.44761 0 1922800 -235.44762 -235.44762 0.039768081 0.11647975 -0.011977551 0.014802038 -235.44762 0 1922900 -235.44762 -235.44762 -0.0059651976 -0.019842669 -0.012976035 0.014923111 -235.44762 0 1923000 -235.44762 -235.44762 -0.0041180043 -0.0085234662 0.00017979861 -0.0040103454 -235.44762 0 1923100 -235.44762 -235.44762 -0.0056679024 -0.020790003 0.003883154 -9.6858075e-05 -235.44762 0 1923200 -235.44762 -235.44762 -0.00088247009 -0.0019497969 0.00088554472 -0.001583158 -235.44762 0 1923263 -235.44762 -235.44762 0.00061870369 -0.00040343925 0.0044323382 -0.0021727879 -235.44762 0 Loop time of 0.272895 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.446215067 -235.44761531 -235.44761531 Force two-norm initial, final = 0.426679 1.0781e-05 Force max component initial, final = 0.369669 9.4943e-06 Final line search alpha, max atom move = 1 9.4943e-06 Iterations, force evaluations = 783 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1762 | 0.1762 | 0.1762 | 0.0 | 64.57 Neigh | 0.042132 | 0.042132 | 0.042132 | 0.0 | 15.44 Comm | 0.015102 | 0.015102 | 0.015102 | 0.0 | 5.53 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.07 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.25 Other | | 0.0386 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 218 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1923263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923263 -235.45056 -235.45056 -118.16556 -56.908373 -96.826303 -200.762 -235.45056 0 1923300 -235.45225 -235.45225 -1.4983597 0.93137116 0.84519398 -6.2716443 -235.45225 0 1923400 -235.4523 -235.4523 5.6866025 3.8255458 3.7544933 9.4797683 -235.4523 0 1923500 -235.45241 -235.45241 8.1912834 6.5461538 6.4812502 11.546446 -235.45241 0 1923600 -235.45246 -235.45246 -1.2184734 -1.6318612 -1.3618271 -0.66173181 -235.45246 0 1923700 -235.45249 -235.45249 -0.24264104 -0.29173625 -0.33170606 -0.1044808 -235.45249 0 1923800 -235.45249 -235.45249 -1.4955156 -1.2773152 -0.71755589 -2.4916759 -235.45249 0 1923900 -235.45249 -235.45249 0.019624552 0.075187524 -0.0073487976 -0.0089650714 -235.45249 0 1924000 -235.45249 -235.45249 -0.00069101703 -0.00092633043 -0.0022756826 0.0011289619 -235.45249 0 1924100 -235.45249 -235.45249 -1.1701863e-05 -2.2336901e-05 -0.00016474412 0.00015197544 -235.45249 0 1924147 -235.45249 -235.45249 -1.0974948e-05 -1.1878408e-05 -1.1148839e-05 -9.8975988e-06 -235.45249 0 Loop time of 0.717558 on 1 procs for 884 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.450555384 -235.452492259 -235.452492259 Force two-norm initial, final = 0.500067 4.26765e-08 Force max component initial, final = 0.430016 2.54307e-08 Final line search alpha, max atom move = 1 2.54307e-08 Iterations, force evaluations = 884 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3545 | 0.3545 | 0.3545 | 0.0 | 49.40 Neigh | 0.21114 | 0.21114 | 0.21114 | 0.0 | 29.43 Comm | 0.057503 | 0.057503 | 0.057503 | 0.0 | 8.01 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.12 Other | | 0.09334 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 572 Dangerous builds = 523 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924147 -235.4494 -235.4494 -75.1826 -25.870043 -92.354179 -107.32358 -235.4494 0 1924200 -235.44974 -235.44974 -2.0452644 -4.4125819 -5.4545073 3.7312959 -235.44974 0 1924300 -235.44976 -235.44976 2.2252624 3.1885741 3.5816398 -0.094426798 -235.44976 0 1924400 -235.44977 -235.44977 -2.8031334 -2.3143632 -2.1326768 -3.9623602 -235.44977 0 1924500 -235.44977 -235.44977 -1.3803024 -2.2106617 -2.5536061 0.62336064 -235.44977 0 1924600 -235.44981 -235.44981 0.98198274 1.7492685 2.2154755 -1.0187958 -235.44981 0 1924700 -235.44981 -235.44981 -0.042525167 -0.0068962439 -0.041173657 -0.079505602 -235.44981 0 1924800 -235.44981 -235.44981 -0.18386994 -0.15231639 -0.037711847 -0.3615816 -235.44981 0 1924900 -235.44981 -235.44981 -0.073411249 -0.056574507 -0.17111068 0.0074514412 -235.44981 0 1925000 -235.44981 -235.44981 -0.041509608 -0.09416989 0.0025040738 -0.032863006 -235.44981 0 1925100 -235.44981 -235.44981 -0.053895745 0.014698807 -0.043654089 -0.13273195 -235.44981 0 1925200 -235.44981 -235.44981 -0.02925819 0.0020062542 -0.029204083 -0.060576743 -235.44981 0 1925300 -235.44981 -235.44981 0.00091752414 0.00051985094 0.0013131844 0.00091953711 -235.44981 0 1925400 -235.44981 -235.44981 0.0033215792 0.0038942842 0.0027490063 0.0033214471 -235.44981 0 1925500 -235.44981 -235.44981 0.00086949391 0.0016972739 0.001091931 -0.00018072319 -235.44981 0 1925600 -235.44981 -235.44981 -0.0002734928 -0.00033010099 -0.00023622683 -0.00025415058 -235.44981 0 1925648 -235.44981 -235.44981 -1.1425234e-06 4.3143001e-06 -6.5245623e-06 -1.2173081e-06 -235.44981 0 Loop time of 0.948098 on 1 procs for 1501 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.449400933 -235.4498125 -235.4498125 Force two-norm initial, final = 0.310747 3.92911e-08 Force max component initial, final = 0.229827 1.39739e-08 Final line search alpha, max atom move = 1 1.39739e-08 Iterations, force evaluations = 1501 3001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50999 | 0.50999 | 0.50999 | 0.0 | 53.79 Neigh | 0.27707 | 0.27707 | 0.27707 | 0.0 | 29.22 Comm | 0.065857 | 0.065857 | 0.065857 | 0.0 | 6.95 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.03 Modify | 0.0013494 | 0.0013494 | 0.0013494 | 0.0 | 0.14 Other | | 0.09357 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 667 Dangerous builds = 591 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1925648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925648 -235.4319 -235.4319 -11.958348 6.1469106 -75.331318 33.309362 -235.4319 0 1925700 -235.43209 -235.43209 -0.14517754 -0.37767837 0.36172333 -0.41957759 -235.43209 0 1925800 -235.43209 -235.43209 -0.028164355 0.0036962222 -0.05301318 -0.035176109 -235.43209 0 1925900 -235.43209 -235.43209 0.010518727 0.024707904 0.012785453 -0.0059371758 -235.43209 0 1926000 -235.43209 -235.43209 -5.5413e-05 0.00093834328 0.00090550069 -0.002010083 -235.43209 0 1926100 -235.43209 -235.43209 -2.2434008e-05 -1.0635732e-05 -2.6364071e-05 -3.0302221e-05 -235.43209 0 1926159 -235.43209 -235.43209 -6.6726991e-08 -1.8176926e-08 -2.6890918e-08 -1.5511313e-07 -235.43209 0 Loop time of 0.166906 on 1 procs for 511 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 = -235.431896971 -235.432089861 -235.432089861 Force two-norm initial, final = 0.17945 5.32182e-10 Force max component initial, final = 0.161294 3.32035e-10 Final line search alpha, max atom move = 0.5 1.66017e-10 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12102 | 0.12102 | 0.12102 | 0.0 | 72.51 Neigh | 0.0087969 | 0.0087969 | 0.0087969 | 0.0 | 5.27 Comm | 0.0086594 | 0.0086594 | 0.0086594 | 0.0 | 5.19 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.05 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.30 Other | | 0.02785 | | | 16.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926159 -235.39742 -235.39742 61.617317 37.032793 -37.656894 185.47605 -235.39742 0 1926200 -235.3993 -235.3993 3.0049634 3.8795581 5.1806229 -0.045290899 -235.3993 0 1926300 -235.39933 -235.39933 -5.7523405 -5.3648762 -4.981646 -6.9104994 -235.39933 0 1926400 -235.39934 -235.39934 -2.1720023 -3.4881416 -5.341556 2.3136908 -235.39934 0 1926500 -235.39936 -235.39936 2.1273329 2.7402769 3.6199815 0.021740254 -235.39936 0 1926600 -235.39944 -235.39944 -0.92009251 -1.3329096 -1.9055444 0.47817646 -235.39944 0 1926700 -235.39945 -235.39945 2.1697192 2.6083241 1.7893217 2.1115118 -235.39945 0 1926800 -235.39946 -235.39946 -0.12710822 0.10852747 -0.50206805 0.012215921 -235.39946 0 1926900 -235.39946 -235.39946 -0.013756544 -0.01601828 0.00198824 -0.027239591 -235.39946 0 1927000 -235.39946 -235.39946 0.010031274 0.0096558457 -0.0042660153 0.024703993 -235.39946 0 1927100 -235.39946 -235.39946 0.011511019 0.0089503433 0.020806725 0.004775989 -235.39946 0 1927126 -235.39946 -235.39946 0.0098436015 0.016358854 0.01175621 0.0014157414 -235.39946 0 Loop time of 0.607905 on 1 procs for 967 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.39741585 -235.399455223 -235.399455223 Force two-norm initial, final = 0.425048 4.48082e-05 Force max component initial, final = 0.397111 3.50298e-05 Final line search alpha, max atom move = 1 3.50298e-05 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36586 | 0.36586 | 0.36586 | 0.0 | 60.18 Neigh | 0.14871 | 0.14871 | 0.14871 | 0.0 | 24.46 Comm | 0.040976 | 0.040976 | 0.040976 | 0.0 | 6.74 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.13 Other | | 0.05142 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 696 Dangerous builds = 607 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927126 -235.3547 -235.3547 144.91937 77.088318 30.198394 327.47138 -235.3547 0 1927200 -235.35966 -235.35966 -3.708572 -7.5961508 -0.61411918 -2.9154459 -235.35966 0 1927300 -235.35977 -235.35977 -18.753658 -21.268187 -25.304562 -9.6882259 -235.35977 0 1927400 -235.35988 -235.35988 1.0930708 0.86146909 0.70833225 1.7094112 -235.35988 0 1927500 -235.35989 -235.35989 -0.38067996 -0.95179874 -0.77574175 0.58550061 -235.35989 0 1927600 -235.35989 -235.35989 -0.0072895639 -0.083422524 0.028611225 0.032942607 -235.35989 0 1927700 -235.3599 -235.3599 -0.035458026 -0.026395421 -0.082095181 0.0021165237 -235.3599 0 1927800 -235.3599 -235.3599 -0.0061986193 -0.014131846 -0.0044048471 -5.9164686e-05 -235.3599 0 1927900 -235.3599 -235.3599 -0.0074832674 -0.022263658 -0.018735666 0.018549521 -235.3599 0 1928000 -235.3599 -235.3599 -0.005790694 -0.0080295442 0.0023728542 -0.011715392 -235.3599 0 1928100 -235.3599 -235.3599 -0.0018235909 -0.0033776756 -0.0021274193 3.4322234e-05 -235.3599 0 1928200 -235.3599 -235.3599 -3.2570901e-05 -0.00191076 0.0011764765 0.00063657076 -235.3599 0 1928225 -235.3599 -235.3599 7.4777943e-05 0.00043702436 0.00029145028 -0.00050414082 -235.3599 0 Loop time of 0.463908 on 1 procs for 1099 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.354702417 -235.359895125 -235.359895125 Force two-norm initial, final = 0.739699 2.1453e-06 Force max component initial, final = 0.7012 1.07904e-06 Final line search alpha, max atom move = 0.5 5.3952e-07 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31081 | 0.31081 | 0.31081 | 0.0 | 67.00 Neigh | 0.072441 | 0.072441 | 0.072441 | 0.0 | 15.62 Comm | 0.021983 | 0.021983 | 0.021983 | 0.0 | 4.74 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.04 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.21 Other | | 0.05751 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 269 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1928225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928225 -235.31505 -235.31505 213.92887 102.93117 123.47548 415.37996 -235.31505 0 1928300 -235.32008 -235.32008 18.949125 11.327474 3.46473 42.055171 -235.32008 0 1928400 -235.32055 -235.32055 -22.436779 -25.873958 -29.915325 -11.521054 -235.32055 0 1928500 -235.32078 -235.32078 -6.5203895 -3.3083758 -0.20686361 -16.045929 -235.32078 0 1928600 -235.32091 -235.32091 7.6119685 4.4194072 1.3807425 17.035756 -235.32091 0 1928700 -235.32101 -235.32101 -11.628884 -13.441465 -15.477525 -5.9676614 -235.32101 0 1928800 -235.32108 -235.32108 -3.9355221 -2.0070444 -0.21976156 -9.5797604 -235.32108 0 1928900 -235.32113 -235.32113 4.9082116 2.8367408 0.91515538 10.972739 -235.32113 0 1929000 -235.32117 -235.32117 -8.0251377 -9.2844618 -10.68053 -4.1104216 -235.32117 0 1929100 -235.32121 -235.32121 -2.8889558 -1.4814285 -0.19033179 -6.9951071 -235.32121 0 1929200 -235.32124 -235.32124 3.7110257 2.1526138 0.72263608 8.2578272 -235.32124 0 1929300 -235.32126 -235.32126 -6.0978918 -7.0390323 -8.0785385 -3.1761046 -235.32126 0 1929400 -235.32128 -235.32128 -2.4173726 -1.2166467 -0.11889308 -5.916578 -235.32128 0 1929500 -235.3213 -235.3213 3.2958464 2.1865681 1.1874555 6.5135154 -235.3213 0 1929600 -235.32132 -235.32132 -4.8320102 -5.5386206 -6.3222637 -2.6351463 -235.32132 0 1929700 -235.32133 -235.32133 -2.0885615 -1.0066335 -0.018184957 -5.2408661 -235.32133 0 1929800 -235.32134 -235.32134 2.9009067 1.9991268 1.1949118 5.5086815 -235.32134 0 1929900 -235.32136 -235.32136 -4.0301327 -4.6257934 -5.2837322 -2.1808724 -235.32136 0 1930000 -235.32137 -235.32137 -1.613534 -0.66934086 0.19542711 -4.3666884 -235.32137 0 1930100 -235.32138 -235.32138 2.8124497 2.043732 1.3676893 5.0259279 -235.32138 0 1930200 -235.32139 -235.32139 -3.2691327 -3.8203644 -4.4180557 -1.5689781 -235.32139 0 1930300 -235.32139 -235.32139 -1.2595534 -0.37293892 0.4431809 -3.8489023 -235.32139 0 1930400 -235.3214 -235.3214 2.5708975 1.8673423 1.2501862 4.5951639 -235.3214 0 1930500 -235.32141 -235.32141 -2.6319758 -3.1312457 -3.6647402 -1.0999415 -235.32141 0 1930600 -235.32142 -235.32142 -0.92289629 -0.0019807586 0.85319852 -3.6199066 -235.32142 0 1930700 -235.32143 -235.32143 3.7435766 3.4019524 3.1557113 4.6730661 -235.32143 0 1930800 -235.32157 -235.32157 -7.3773386 -10.826764 -3.8966711 -7.4085812 -235.32157 0 1930900 -235.32158 -235.32158 -0.21686127 -0.057795581 -0.30850739 -0.28428083 -235.32158 0 1931000 -235.32158 -235.32158 -1.4407329 -1.325733 -1.7801089 -1.2163568 -235.32158 0 1931100 -235.32158 -235.32158 -0.01200968 -0.018091642 -0.00838114 -0.0095562592 -235.32158 0 1931200 -235.32158 -235.32158 -0.010900154 0.013854225 -0.019642509 -0.026912177 -235.32158 0 1931300 -235.32158 -235.32158 -0.0014253131 -0.0031628386 0.003629461 -0.0047425618 -235.32158 0 1931400 -235.32158 -235.32158 -4.8466865e-05 0.000283693 0.0010306999 -0.0014597935 -235.32158 0 1931404 -235.32158 -235.32158 -0.0001020392 -2.9036793e-05 -1.9638826e-05 -0.00025744197 -235.32158 0 Loop time of 2.69676 on 1 procs for 3179 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.315045616 -235.321584777 -235.321584777 Force two-norm initial, final = 0.968903 7.36177e-07 Force max component initial, final = 0.889725 5.51265e-07 Final line search alpha, max atom move = 1 5.51265e-07 Iterations, force evaluations = 3179 6357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0599 | 1.0599 | 1.0599 | 0.0 | 39.30 Neigh | 1.1885 | 1.1885 | 1.1885 | 0.0 | 44.07 Comm | 0.20327 | 0.20327 | 0.20327 | 0.0 | 7.54 Output | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.02 Modify | 0.0031693 | 0.0031693 | 0.0031693 | 0.0 | 0.12 Other | | 0.2413 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 4235 Dangerous builds = 3788 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931404 -235.28033 -235.28033 241.36509 114.55661 169.41261 440.12606 -235.28033 0 1931500 -235.28631 -235.28631 -4.5246666 -7.8742479 -9.7659499 4.0661979 -235.28631 0 1931600 -235.28635 -235.28635 3.55403 4.9698342 5.7794572 -0.087201354 -235.28635 0 1931700 -235.28639 -235.28639 -7.0339527 -6.4626854 -6.2455758 -8.3935969 -235.28639 0 1931800 -235.28662 -235.28662 1.0492505 2.4193101 3.1621975 -2.4337562 -235.28662 0 1931900 -235.28677 -235.28677 -0.83592929 -1.4012465 -1.9716565 0.86511516 -235.28677 0 1932000 -235.28679 -235.28679 0.18658226 0.2013762 0.063272296 0.29509827 -235.28679 0 1932100 -235.28679 -235.28679 -0.44051153 0.70910118 -0.60403695 -1.4265988 -235.28679 0 1932200 -235.28679 -235.28679 -0.21397501 -0.16142448 -0.13812022 -0.34238034 -235.28679 0 1932300 -235.28679 -235.28679 -0.052250446 -0.022059104 -0.055411068 -0.079281164 -235.28679 0 1932400 -235.28679 -235.28679 -0.084916675 -0.046639893 -0.17844044 -0.029669693 -235.28679 0 1932500 -235.28679 -235.28679 -0.036343143 -0.012619963 -0.091187007 -0.0052224604 -235.28679 0 1932600 -235.28679 -235.28679 -0.053659823 -0.037682224 -0.0094062819 -0.11389096 -235.28679 0 1932700 -235.28679 -235.28679 -0.011685057 -0.01773574 -0.011796165 -0.0055232672 -235.28679 0 1932800 -235.28679 -235.28679 -0.023287506 0.0018624493 -0.034700902 -0.037024066 -235.28679 0 1932900 -235.28679 -235.28679 0.011493723 -0.033403716 0.045827169 0.022057717 -235.28679 0 1933000 -235.28679 -235.28679 0.0055350258 -0.00088999322 0.014108614 0.0033864564 -235.28679 0 1933093 -235.28679 -235.28679 -0.0082695706 -0.0069112547 -0.0063982336 -0.011499224 -235.28679 0 Loop time of 0.936834 on 1 procs for 1689 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.280330782 -235.286793589 -235.286793589 Force two-norm initial, final = 1.05355 3.42097e-05 Force max component initial, final = 0.943169 2.46373e-05 Final line search alpha, max atom move = 1 2.46373e-05 Iterations, force evaluations = 1689 3377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54782 | 0.54782 | 0.54782 | 0.0 | 58.48 Neigh | 0.17026 | 0.17026 | 0.17026 | 0.0 | 18.17 Comm | 0.067789 | 0.067789 | 0.067789 | 0.0 | 7.24 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.03 Modify | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 0.17 Other | | 0.1491 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 772 Dangerous builds = 663 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933093 -235.25058 -235.25058 240.12037 120.29147 177.30089 422.76875 -235.25058 0 1933100 -235.25438 -235.25438 -38.304337 -47.376749 -32.831744 -34.704519 -235.25438 0 1933200 -235.25506 -235.25506 4.404785 2.3958381 1.9975792 8.8209379 -235.25506 0 1933300 -235.25508 -235.25508 -6.2645574 -7.6015846 -7.9458434 -3.2462443 -235.25508 0 1933400 -235.25511 -235.25511 -2.8682171 -1.0524102 -0.68626368 -6.8659775 -235.25511 0 1933500 -235.25514 -235.25514 3.4583156 2.1667607 1.9146604 6.2935257 -235.25514 0 1933600 -235.25515 -235.25515 -4.5745936 -5.5095193 -5.7514862 -2.4627753 -235.25515 0 1933700 -235.25516 -235.25516 -1.9164796 -0.48660942 -0.19565084 -5.0671786 -235.25516 0 1933800 -235.25527 -235.25527 0.19087815 -10.052791 -12.360972 22.986397 -235.25527 0 1933900 -235.25535 -235.25535 0.7585523 0.86124391 1.0135716 0.40084135 -235.25535 0 1934000 -235.25537 -235.25537 -0.7743635 -2.6658841 -1.0771759 1.4199695 -235.25537 0 1934100 -235.25537 -235.25537 0.00024753968 0.0079346689 0.02950179 -0.03669384 -235.25537 0 1934200 -235.25537 -235.25537 0.035235822 0.048962309 0.0099386646 0.046806493 -235.25537 0 1934300 -235.25537 -235.25537 0.014333685 0.029112171 0.0046610495 0.0092278337 -235.25537 0 1934400 -235.25537 -235.25537 0.06100938 -0.0027949579 0.116966 0.068857095 -235.25537 0 1934500 -235.25537 -235.25537 -0.019303476 -0.012194491 -0.00053308666 -0.04518285 -235.25537 0 1934600 -235.25537 -235.25537 -0.021798115 -0.025586969 -0.011545694 -0.028261681 -235.25537 0 1934700 -235.25537 -235.25537 -0.0019756753 -0.0021496532 0.00055170465 -0.0043290775 -235.25537 0 1934706 -235.25537 -235.25537 0.0058464078 0.0059669277 0.0035822708 0.0079900248 -235.25537 0 Loop time of 0.958943 on 1 procs for 1613 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.250577741 -235.255371357 -235.255371357 Force two-norm initial, final = 1.02732 2.27964e-05 Force max component initial, final = 0.906416 1.71278e-05 Final line search alpha, max atom move = 1 1.71278e-05 Iterations, force evaluations = 1613 3225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46636 | 0.46636 | 0.46636 | 0.0 | 48.63 Neigh | 0.30065 | 0.30065 | 0.30065 | 0.0 | 31.35 Comm | 0.051106 | 0.051106 | 0.051106 | 0.0 | 5.33 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.03 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.15 Other | | 0.139 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1262 Dangerous builds = 1106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934706 -235.2202 -235.2202 223.46456 110.89695 164.52893 394.9678 -235.2202 0 1934800 -235.22332 -235.22332 6.3888098 10.338154 10.468854 -1.6405794 -235.22332 0 1934900 -235.22344 -235.22344 -11.390836 -10.216638 -10.244811 -13.711058 -235.22344 0 1935000 -235.22351 -235.22351 -4.0382121 -8.3977174 -8.5502634 4.8333444 -235.22351 0 1935100 -235.22358 -235.22358 3.2461531 5.42802 5.5043176 -1.1938784 -235.22358 0 1935200 -235.22361 -235.22361 -6.6426043 -5.9295596 -5.9454457 -8.0528078 -235.22361 0 1935300 -235.22364 -235.22364 -2.433832 -5.1605567 -5.2555515 3.1146122 -235.22364 0 1935400 -235.22366 -235.22366 2.3795028 3.9506085 4.0068071 -0.81890726 -235.22366 0 1935500 -235.22386 -235.22386 -2.3466129 -1.9684724 -2.3192649 -2.7521015 -235.22386 0 1935600 -235.22389 -235.22389 1.3731212 1.9802652 2.2030021 -0.063903887 -235.22389 0 1935700 -235.2239 -235.2239 -0.11179271 -0.59954817 -0.095137676 0.35930772 -235.2239 0 1935800 -235.2239 -235.2239 0.019691642 0.10288037 -0.08508608 0.041280634 -235.2239 0 1935900 -235.2239 -235.2239 0.047000676 0.036553679 0.026740549 0.077707801 -235.2239 0 1936000 -235.2239 -235.2239 0.026622514 0.019511023 0.025071113 0.035285406 -235.2239 0 1936100 -235.2239 -235.2239 0.044524084 0.050652691 0.050209409 0.032710151 -235.2239 0 1936200 -235.2239 -235.2239 -0.020367722 -0.022731544 -0.018625745 -0.019745877 -235.2239 0 1936300 -235.2239 -235.2239 -0.0063111585 -0.0012805963 -0.0044714485 -0.013181431 -235.2239 0 1936400 -235.2239 -235.2239 -0.0031019286 -0.0034699234 -0.003483688 -0.0023521743 -235.2239 0 1936500 -235.2239 -235.2239 0.0002705975 0.0042241481 -0.0137314 0.010319045 -235.2239 0 1936600 -235.2239 -235.2239 0.00056062112 0.00069884187 0.00056164055 0.00042138094 -235.2239 0 1936658 -235.2239 -235.2239 -5.0992992e-05 -6.7159205e-07 3.20245e-05 -0.00018433188 -235.2239 0 Loop time of 1.17848 on 1 procs for 1952 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.220204192 -235.223896048 -235.223896048 Force two-norm initial, final = 0.9567 4.44491e-07 Force max component initial, final = 0.847158 3.95288e-07 Final line search alpha, max atom move = 1 3.95288e-07 Iterations, force evaluations = 1952 3903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56255 | 0.56255 | 0.56255 | 0.0 | 47.73 Neigh | 0.40532 | 0.40532 | 0.40532 | 0.0 | 34.39 Comm | 0.06424 | 0.06424 | 0.06424 | 0.0 | 5.45 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.03 Modify | 0.002023 | 0.002023 | 0.002023 | 0.0 | 0.17 Other | | 0.144 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1362 Dangerous builds = 1217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1936658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936658 -235.19386 -235.19386 296.45686 184.27666 208.69747 496.39644 -235.19386 0 1936700 -235.19911 -235.19911 16.857821 8.2584218 8.951866 33.363174 -235.19911 0 1936800 -235.1994 -235.1994 -18.173297 -22.626596 -22.429728 -9.4635686 -235.1994 0 1936900 -235.19956 -235.19956 -6.8525472 -1.9538227 -2.3003135 -16.303505 -235.19956 0 1937000 -235.19966 -235.19966 7.2621674 3.524797 3.7843326 14.477372 -235.19966 0 1937100 -235.19974 -235.19974 -10.157639 -12.646813 -12.550765 -5.2753404 -235.19974 0 1937200 -235.19979 -235.19979 -4.393512 -1.303498 -1.5093993 -10.367639 -235.19979 0 1937300 -235.19983 -235.19983 5.000431 2.5041385 2.6706948 9.8264597 -235.19983 0 1937400 -235.19987 -235.19987 -7.2660598 -9.0451021 -8.9796933 -3.7733839 -235.19987 0 1937500 -235.1999 -235.1999 -3.346539 -1.0162822 -1.1693656 -7.8539692 -235.1999 0 1937600 -235.19992 -235.19992 3.9649734 2.1199664 2.2435561 7.5313976 -235.19992 0 1937700 -235.19995 -235.19995 -5.6195075 -6.9473836 -6.900762 -3.010377 -235.19995 0 1937800 -235.19996 -235.19996 -2.6387422 -0.67856989 -0.80501438 -6.4326424 -235.19996 0 1937900 -235.19998 -235.19998 3.2791016 1.769508 1.8703446 6.1974521 -235.19998 0 1938000 -235.2 -235.2 -4.6011389 -5.6893946 -5.6517507 -2.4622715 -235.2 0 1938100 -235.20001 -235.20001 -1.9369743 -0.29846394 -0.40196435 -5.1104946 -235.20001 0 1938200 -235.20002 -235.20002 2.8565791 1.5213464 1.6100868 5.438304 -235.20002 0 1938300 -235.20003 -235.20003 -3.810126 -4.7642581 -4.7304506 -1.9356692 -235.20003 0 1938400 -235.20004 -235.20004 -1.4871288 -0.052017827 -0.14105618 -4.2683125 -235.20004 0 1938500 -235.20005 -235.20005 2.7916256 1.6529644 1.7302416 4.9916707 -235.20005 0 1938600 -235.20006 -235.20006 -3.0685555 -3.9457364 -3.9126663 -1.3472639 -235.20006 0 1938700 -235.20007 -235.20007 -1.1407 0.22331606 0.14051106 -3.785927 -235.20007 0 1938800 -235.20008 -235.20008 2.9838228 0.6151014 0.76213585 7.5742311 -235.20008 0 1938900 -235.20025 -235.20025 -0.35537539 -0.41646019 -0.7607377 0.11107171 -235.20025 0 1939000 -235.20025 -235.20025 -0.061975985 0.21555084 -0.39248789 -0.0089909044 -235.20025 0 1939100 -235.20025 -235.20025 2.0290154 2.6848748 1.4003004 2.001871 -235.20025 0 1939200 -235.20025 -235.20025 -0.00092507645 -0.020016395 0.0027147729 0.014526392 -235.20025 0 1939289 -235.20025 -235.20025 -0.021602368 -0.016421882 -0.029442393 -0.018942828 -235.20025 0 Loop time of 2.01661 on 1 procs for 2631 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193858317 -235.200249007 -235.200249007 Force two-norm initial, final = 1.23239 8.36646e-05 Force max component initial, final = 1.06509 6.32086e-05 Final line search alpha, max atom move = 1 6.32086e-05 Iterations, force evaluations = 2631 5262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77357 | 0.77357 | 0.77357 | 0.0 | 38.36 Neigh | 0.88046 | 0.88046 | 0.88046 | 0.0 | 43.66 Comm | 0.15 | 0.15 | 0.15 | 0.0 | 7.44 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.03 Modify | 0.0028481 | 0.0028481 | 0.0028481 | 0.0 | 0.14 Other | | 0.2092 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 3636 Dangerous builds = 3262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1939289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939289 -235.20571 -235.20571 -99.185289 -81.73217 -56.520018 -159.30368 -235.20571 0 1939300 -235.20594 -235.20594 -42.754527 -45.981942 -46.41823 -35.863408 -235.20594 0 1939400 -235.20641 -235.20641 -7.4008465 -6.3409764 -6.4659468 -9.3956165 -235.20641 0 1939500 -235.20643 -235.20643 -0.090173858 -1.4837843 -5.0783251 6.2915878 -235.20643 0 1939600 -235.20644 -235.20644 -0.11391287 -0.042442713 -0.18796039 -0.1113355 -235.20644 0 1939700 -235.20644 -235.20644 0.11640172 0.1802434 0.05605484 0.11290692 -235.20644 0 1939800 -235.20644 -235.20644 0.033830924 0.087354086 -0.0277572 0.041895884 -235.20644 0 1939804 -235.20644 -235.20644 0.0035362656 0.0036627845 0.0022975532 0.0046484592 -235.20644 0 Loop time of 0.269068 on 1 procs for 515 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 = -235.205708089 -235.206436807 -235.206436807 Force two-norm initial, final = 0.406374 2.42256e-05 Force max component initial, final = 0.341976 9.97933e-06 Final line search alpha, max atom move = 1 9.97933e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15255 | 0.15255 | 0.15255 | 0.0 | 56.69 Neigh | 0.06374 | 0.06374 | 0.06374 | 0.0 | 23.69 Comm | 0.015941 | 0.015941 | 0.015941 | 0.0 | 5.92 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.21 Other | | 0.03617 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 256 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1939804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939804 -235.18672 -235.18672 325.023 232.55279 219.26359 523.25262 -235.18672 0 1939900 -235.19331 -235.19331 -11.706848 -14.631309 -14.456311 -6.0329234 -235.19331 0 1940000 -235.19339 -235.19339 -4.8969418 -1.3882821 -1.6694459 -11.633097 -235.19339 0 1940100 -235.19344 -235.19344 5.6626808 2.7406073 2.972272 11.275163 -235.19344 0 1940200 -235.19375 -235.19375 2.0677078 3.2796501 3.2015585 -0.27808506 -235.19375 0 1940300 -235.19376 -235.19376 -3.4849936 -2.9171023 -2.9694321 -4.5684463 -235.19376 0 1940400 -235.19377 -235.19377 -1.429628 -3.0467952 -2.9441584 1.7020696 -235.19377 0 1940500 -235.19378 -235.19378 3.0050035 3.5868966 3.5574609 1.870653 -235.19378 0 1940600 -235.19378 -235.19378 -2.6255871 -1.7857655 -1.8516229 -4.2393729 -235.19378 0 1940700 -235.1939 -235.1939 0.94505341 5.8073225 5.2756563 -8.2478186 -235.1939 0 1940800 -235.19392 -235.19392 0.10203171 0.23557962 -0.062434697 0.1329502 -235.19392 0 1940900 -235.19392 -235.19392 -0.12251327 -0.28445086 -0.10365708 0.020568145 -235.19392 0 1941000 -235.19392 -235.19392 0.0092607643 -0.031360801 0.032912813 0.026230281 -235.19392 0 1941100 -235.19392 -235.19392 0.026158056 0.047086487 0.0062089422 0.025178739 -235.19392 0 1941200 -235.19392 -235.19392 0.0091966692 0.012694648 0.0051600597 0.0097352998 -235.19392 0 1941300 -235.19392 -235.19392 -0.0011329906 -0.0012888393 -0.00092213683 -0.0011879957 -235.19392 0 1941400 -235.19392 -235.19392 -5.2814324e-06 -3.4957486e-06 -6.5059419e-06 -5.8426069e-06 -235.19392 0 1941500 -235.19392 -235.19392 -8.3007497e-08 -1.1011771e-07 -3.3777807e-08 -1.0512697e-07 -235.19392 0 1941562 -235.19392 -235.19392 -2.8694402e-08 1.1966988e-08 -5.2655867e-08 -4.5394327e-08 -235.19392 0 Loop time of 1.05634 on 1 procs for 1758 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 = -235.18672153 -235.193924344 -235.193924344 Force two-norm initial, final = 1.32766 1.51993e-10 Force max component initial, final = 1.12308 1.13101e-10 Final line search alpha, max atom move = 1 1.13101e-10 Iterations, force evaluations = 1758 3516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49879 | 0.49879 | 0.49879 | 0.0 | 47.22 Neigh | 0.36646 | 0.36646 | 0.36646 | 0.0 | 34.69 Comm | 0.067564 | 0.067564 | 0.067564 | 0.0 | 6.40 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.04 Modify | 0.0021653 | 0.0021653 | 0.0021653 | 0.0 | 0.20 Other | | 0.121 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1482 Dangerous builds = 1313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1941562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941562 -235.19166 -235.19166 279.97482 216.8469 208.05778 415.01977 -235.19166 0 1941600 -235.19453 -235.19453 -7.019388 -5.9264548 -5.8680605 -9.2636487 -235.19453 0 1941700 -235.19458 -235.19458 -2.9469069 -6.2099163 -6.2624294 3.6316249 -235.19458 0 1941800 -235.1946 -235.1946 2.5409004 4.1548645 4.1807311 -0.7128944 -235.1946 0 1941900 -235.19462 -235.19462 -4.9614881 -4.3682067 -4.3582018 -6.158056 -235.19462 0 1942000 -235.19473 -235.19473 2.8473952 3.5454871 3.5559171 1.4407815 -235.19473 0 1942100 -235.19476 -235.19476 0.98382137 -1.0194208 -1.0464299 5.0173148 -235.19476 0 1942200 -235.19481 -235.19481 0.24353616 0.52591375 0.53175236 -0.32705761 -235.19481 0 1942300 -235.19482 -235.19482 -0.13892082 -0.16906588 -0.2581024 0.010405828 -235.19482 0 1942400 -235.19482 -235.19482 0.015534271 -0.030663842 0.10304533 -0.025778675 -235.19482 0 1942500 -235.19482 -235.19482 0.085903624 0.13051868 0.035158878 0.092033315 -235.19482 0 1942600 -235.19482 -235.19482 0.008430441 0.018702355 0.0051253254 0.0014636427 -235.19482 0 1942700 -235.19482 -235.19482 -0.00052634413 -0.00071103584 -0.00052583183 -0.00034216472 -235.19482 0 1942766 -235.19482 -235.19482 0.00011332056 0.00059964099 -3.8298672e-05 -0.00022138064 -235.19482 0 Loop time of 0.759967 on 1 procs for 1204 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191664091 -235.194820151 -235.194820151 Force two-norm initial, final = 1.10711 1.38425e-06 Force max component initial, final = 0.891228 1.28813e-06 Final line search alpha, max atom move = 1 1.28813e-06 Iterations, force evaluations = 1204 2407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36576 | 0.36576 | 0.36576 | 0.0 | 48.13 Neigh | 0.24996 | 0.24996 | 0.24996 | 0.0 | 32.89 Comm | 0.046218 | 0.046218 | 0.046218 | 0.0 | 6.08 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.03 Modify | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 0.17 Other | | 0.09646 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 989 Dangerous builds = 883 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942766 -235.1959 -235.1959 224.85382 177.49712 185.46228 311.60206 -235.1959 0 1942800 -235.19706 -235.19706 -4.9504093 -11.254953 -10.801024 7.2047494 -235.19706 0 1942900 -235.19714 -235.19714 3.9356105 6.4557501 6.4258429 -1.0747613 -235.19714 0 1943000 -235.19718 -235.19718 -6.7499396 -6.0310712 -6.0253847 -8.193363 -235.19718 0 1943100 -235.1972 -235.1972 -2.1875999 -4.8347256 -4.8050672 3.0769931 -235.1972 0 1943200 -235.19733 -235.19733 -0.42693782 1.1611181 1.3467175 -3.7886491 -235.19733 0 1943300 -235.19734 -235.19734 -0.95841357 -0.28304837 -0.75210632 -1.840086 -235.19734 0 1943400 -235.19735 -235.19735 -0.56958078 -0.22230477 -1.0804995 -0.40593806 -235.19735 0 1943500 -235.19735 -235.19735 0.43373376 0.49517823 0.39669548 0.40932757 -235.19735 0 1943600 -235.19735 -235.19735 0.00011887078 -0.0021121315 0.0007163753 0.0017523686 -235.19735 0 1943700 -235.19735 -235.19735 3.5113032e-05 -0.0027648398 -0.00017246944 0.0030426484 -235.19735 0 1943746 -235.19735 -235.19735 -1.6857832e-05 0.0012621631 0.00051417189 -0.0018269085 -235.19735 0 Loop time of 1.10659 on 1 procs for 980 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195901553 -235.197352851 -235.197352851 Force two-norm initial, final = 0.870919 5.21959e-06 Force max component initial, final = 0.669392 3.92496e-06 Final line search alpha, max atom move = 1 3.92496e-06 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5391 | 0.5391 | 0.5391 | 0.0 | 48.72 Neigh | 0.41511 | 0.41511 | 0.41511 | 0.0 | 37.51 Comm | 0.066782 | 0.066782 | 0.066782 | 0.0 | 6.03 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.09 Other | | 0.08439 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 839 Dangerous builds = 788 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1943746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943746 -235.19864 -235.19864 187.93669 153.31083 153.07266 257.42658 -235.19864 0 1943800 -235.19953 -235.19953 2.6140607 3.7341041 3.5180473 0.59003058 -235.19953 0 1943900 -235.19954 -235.19954 -2.7963832 -2.2143273 -2.2210311 -3.9537912 -235.19954 0 1944000 -235.1996 -235.1996 1.449884 2.7009834 2.8053962 -1.1567276 -235.1996 0 1944100 -235.1996 -235.1996 -2.354721 -1.3497307 -2.6583072 -3.056125 -235.1996 0 1944200 -235.1996 -235.1996 -0.028984544 -0.0092200591 -0.048792429 -0.028941143 -235.1996 0 1944300 -235.19961 -235.19961 0.049867338 0.063595461 0.040986885 0.045019668 -235.19961 0 1944400 -235.19961 -235.19961 0.015211025 0.030882831 0.0056711425 0.0090791031 -235.19961 0 1944500 -235.19961 -235.19961 0.040814345 0.037640262 0.053447767 0.031355007 -235.19961 0 1944600 -235.19961 -235.19961 0.013571036 0.0094109878 0.016128889 0.015173231 -235.19961 0 1944700 -235.19961 -235.19961 0.00043424306 0.00045639415 0.00045772805 0.00038860699 -235.19961 0 1944800 -235.19961 -235.19961 5.0623823e-06 -0.00020640034 -0.00026619471 0.00048778221 -235.19961 0 1944900 -235.19961 -235.19961 3.5102697e-06 4.3335386e-06 2.7968587e-06 3.4004119e-06 -235.19961 0 1944911 -235.19961 -235.19961 -7.7288055e-06 -8.9640343e-06 -7.5814319e-06 -6.6409502e-06 -235.19961 0 Loop time of 0.564578 on 1 procs for 1165 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198636149 -235.199605047 -235.199605047 Force two-norm initial, final = 0.725991 2.89968e-08 Force max component initial, final = 0.553173 1.92663e-08 Final line search alpha, max atom move = 1 1.92663e-08 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29834 | 0.29834 | 0.29834 | 0.0 | 52.84 Neigh | 0.15486 | 0.15486 | 0.15486 | 0.0 | 27.43 Comm | 0.024428 | 0.024428 | 0.024428 | 0.0 | 4.33 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.17 Other | | 0.0858 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 356 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1944911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944911 -235.20066 -235.20066 127.90164 103.97789 104.91577 174.81126 -235.20066 0 1945000 -235.20102 -235.20102 4.2275612 2.5613371 2.6013697 7.5199767 -235.20102 0 1945100 -235.20104 -235.20104 -4.0415717 -5.044154 -5.0097902 -2.070771 -235.20104 0 1945200 -235.20105 -235.20105 -1.0242509 0.32345916 0.28762013 -3.6838319 -235.20105 0 1945300 -235.20108 -235.20108 0.089514113 -0.83316144 -0.7972481 1.8989519 -235.20108 0 1945400 -235.20109 -235.20109 0.051184239 0.12491685 -0.044384802 0.073020671 -235.20109 0 1945500 -235.20109 -235.20109 0.14567273 -0.039167767 0.27223547 0.20395048 -235.20109 0 1945600 -235.20109 -235.20109 0.041610647 0.080385859 0.040438322 0.004007761 -235.20109 0 1945700 -235.20109 -235.20109 0.0027312679 0.0039442863 0.0035888457 0.00066067156 -235.20109 0 1945738 -235.20109 -235.20109 0.0021184228 0.0057002307 0.00037830432 0.0002767334 -235.20109 0 Loop time of 0.387388 on 1 procs for 827 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200664756 -235.201093321 -235.201093321 Force two-norm initial, final = 0.49388 1.27355e-05 Force max component initial, final = 0.375735 1.22536e-05 Final line search alpha, max atom move = 1 1.22536e-05 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17755 | 0.17755 | 0.17755 | 0.0 | 45.83 Neigh | 0.14502 | 0.14502 | 0.14502 | 0.0 | 37.43 Comm | 0.02417 | 0.02417 | 0.02417 | 0.0 | 6.24 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.18 Other | | 0.03984 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 678 Dangerous builds = 611 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1945738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945738 -235.20161 -235.20161 60.913098 48.590118 50.17107 83.978107 -235.20161 0 1945800 -235.2017 -235.2017 -1.7662064 -3.3981377 -2.0179878 0.11750635 -235.2017 0 1945900 -235.2017 -235.2017 -0.078146987 -0.37672623 0.19455904 -0.05227377 -235.2017 0 1946000 -235.2017 -235.2017 -0.019089113 -0.025420983 -0.033698576 0.0018522178 -235.2017 0 1946100 -235.2017 -235.2017 -0.0022129729 -0.012382923 -0.00019428639 0.005938291 -235.2017 0 1946200 -235.2017 -235.2017 -0.00010617936 -0.00011646301 -0.00031734467 0.00011526961 -235.2017 0 1946278 -235.2017 -235.2017 -0.00031046295 1.6105907e-05 -0.00036650655 -0.00058098821 -235.2017 0 Loop time of 0.167176 on 1 procs for 540 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20160786 -235.201703412 -235.201703412 Force two-norm initial, final = 0.235731 1.50441e-06 Force max component initial, final = 0.18053 1.24899e-06 Final line search alpha, max atom move = 1 1.24899e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11843 | 0.11843 | 0.11843 | 0.0 | 70.84 Neigh | 0.01264 | 0.01264 | 0.01264 | 0.0 | 7.56 Comm | 0.00876 | 0.00876 | 0.00876 | 0.0 | 5.24 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.07 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.28 Other | | 0.02676 | | | 16.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 66 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946278 -235.20172 -235.20172 2.3071776 1.850212 1.8666117 3.2047092 -235.20172 0 1946300 -235.20172 -235.20172 0.034740802 0.066799545 -0.021948969 0.059371832 -235.20172 0 1946400 -235.20172 -235.20172 0.03259748 0.023383197 0.023736212 0.050673032 -235.20172 0 1946500 -235.20172 -235.20172 0.0073448623 -0.0057687395 0.030145672 -0.0023423452 -235.20172 0 1946600 -235.20172 -235.20172 0.012296588 0.019797275 0.011600495 0.0054919943 -235.20172 0 1946700 -235.20172 -235.20172 3.9743248e-05 -0.00030984955 0.00012653832 0.00030254097 -235.20172 0 1946800 -235.20172 -235.20172 2.852842e-07 -3.6244579e-06 -1.8471417e-06 6.3274522e-06 -235.20172 0 1946899 -235.20172 -235.20172 -1.0218621e-06 -1.1153351e-06 -1.0615196e-06 -8.887315e-07 -235.20172 0 Loop time of 0.171433 on 1 procs for 621 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 = -235.201721456 -235.201721601 -235.201721601 Force two-norm initial, final = 0.00894885 3.82527e-09 Force max component initial, final = 0.00688975 2.39785e-09 Final line search alpha, max atom move = 1 2.39785e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13324 | 0.13324 | 0.13324 | 0.0 | 77.72 Neigh | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.20 Comm | 0.0083835 | 0.0083835 | 0.0083835 | 0.0 | 4.89 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.06 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.29 Other | | 0.02887 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946899 -235.20109 -235.20109 -55.94037 -44.874948 -46.173185 -76.772976 -235.20109 0 1946900 -235.2011 -235.2011 -14.489109 -4.5178412 -5.7789082 -33.170579 -235.2011 0 1947000 -235.20115 -235.20115 3.8748519 1.7698303 1.8187754 8.0359498 -235.20115 0 1947100 -235.20116 -235.20116 -3.5172347 -6.7980707 -6.702912 2.9492787 -235.20116 0 1947200 -235.20117 -235.20117 -0.55102357 -1.1049151 0.20895187 -0.75710747 -235.20117 0 1947300 -235.20117 -235.20117 -0.02649467 -0.016469854 -0.028340528 -0.034673627 -235.20117 0 1947400 -235.20117 -235.20117 -0.0091936759 -0.007995772 -0.0094332741 -0.010151982 -235.20117 0 1947500 -235.20117 -235.20117 -0.011489794 -0.0040910831 -0.013375294 -0.017003004 -235.20117 0 1947600 -235.20117 -235.20117 -0.006987909 -0.0031522481 -0.0079792447 -0.0098322342 -235.20117 0 1947700 -235.20117 -235.20117 -0.00065025971 0.00020527078 -0.00097402828 -0.0011820216 -235.20117 0 1947800 -235.20117 -235.20117 -0.0001725345 -0.00017498342 -0.00017390723 -0.00016871285 -235.20117 0 1947900 -235.20117 -235.20117 7.4724628e-07 5.0637067e-07 5.29424e-07 1.2059442e-06 -235.20117 0 1947982 -235.20117 -235.20117 7.5772542e-10 -3.7955525e-09 5.4858962e-09 5.8283253e-10 -235.20117 0 Loop time of 0.567178 on 1 procs for 1083 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201094241 -235.201174221 -235.201174221 Force two-norm initial, final = 0.216242 1.56441e-11 Force max component initial, final = 0.165053 1.17935e-11 Final line search alpha, max atom move = 1 1.17935e-11 Iterations, force evaluations = 1083 2165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28125 | 0.28125 | 0.28125 | 0.0 | 49.59 Neigh | 0.17493 | 0.17493 | 0.17493 | 0.0 | 30.84 Comm | 0.040652 | 0.040652 | 0.040652 | 0.0 | 7.17 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.16 Other | | 0.06925 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 408 Dangerous builds = 377 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1947982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947982 -235.19937 -235.19937 -122.64072 -100.99942 -101.3991 -165.52364 -235.19937 0 1948000 -235.19948 -235.19948 -20.789117 -18.119944 -18.141681 -26.105725 -235.19948 0 1948100 -235.19964 -235.19964 -2.7394376 -8.0606599 -7.9593405 7.8016876 -235.19964 0 1948200 -235.19968 -235.19968 2.0040452 3.3621876 3.3311075 -0.68115934 -235.19968 0 1948300 -235.1997 -235.1997 -3.6117416 -3.0357316 -3.0418279 -4.7576654 -235.1997 0 1948400 -235.19974 -235.19974 -2.592552 -2.643751 -2.6394891 -2.4944158 -235.19974 0 1948500 -235.19975 -235.19975 -0.32053637 0.16217595 -0.41243572 -0.71134935 -235.19975 0 1948600 -235.19975 -235.19975 0.041126787 0.11676359 -0.042923241 0.049540016 -235.19975 0 1948700 -235.19975 -235.19975 -0.0026603841 -0.0066708224 -0.0082464651 0.0069361352 -235.19975 0 1948800 -235.19975 -235.19975 -0.0016982054 -0.0024454236 -0.0033397368 0.00069054435 -235.19975 0 1948835 -235.19975 -235.19975 0.023382298 0.039499187 0.009682932 0.020964774 -235.19975 0 Loop time of 0.641365 on 1 procs for 853 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199369326 -235.199751923 -235.199751923 Force two-norm initial, final = 0.472147 9.91025e-05 Force max component initial, final = 0.355833 8.49019e-05 Final line search alpha, max atom move = 1 8.49019e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34199 | 0.34199 | 0.34199 | 0.0 | 53.32 Neigh | 0.2093 | 0.2093 | 0.2093 | 0.0 | 32.63 Comm | 0.028359 | 0.028359 | 0.028359 | 0.0 | 4.42 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.11 Other | | 0.06081 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 814 Dangerous builds = 765 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1948835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948835 -235.19667 -235.19667 -184.36091 -153.53702 -152.1154 -247.4303 -235.19667 0 1948900 -235.19715 -235.19715 21.005914 15.73416 15.74737 31.536211 -235.19715 0 1949000 -235.19736 -235.19736 -13.173088 -16.803561 -16.744878 -5.9708244 -235.19736 0 1949100 -235.19742 -235.19742 -4.5291611 -2.0705085 -2.0878896 -9.4290851 -235.19742 0 1949200 -235.19745 -235.19745 2.5350039 0.48162653 0.49466069 6.6287244 -235.19745 0 1949300 -235.19747 -235.19747 -4.2278193 -5.2812954 -5.2643299 -2.1378326 -235.19747 0 1949400 -235.19748 -235.19748 -1.3707506 0.0080286555 -0.0025432124 -4.1177372 -235.19748 0 1949500 -235.19749 -235.19749 2.5962898 1.5513755 1.5553744 4.6821193 -235.19749 0 1949600 -235.19754 -235.19754 -0.43024348 -0.24186145 -1.1037134 0.054844359 -235.19754 0 1949700 -235.19755 -235.19755 1.373268 1.8152216 1.261111 1.0434714 -235.19755 0 1949800 -235.19755 -235.19755 -0.13447528 0.13449312 -0.25586003 -0.28205892 -235.19755 0 1949900 -235.19755 -235.19755 0.028000732 0.13291764 -0.049777817 0.00086237068 -235.19755 0 1950000 -235.19755 -235.19755 0.0065299367 0.0065676583 0.00068718534 0.012334966 -235.19755 0 1950100 -235.19755 -235.19755 0.00053953576 0.00059182987 0.00038844086 0.00063833655 -235.19755 0 1950154 -235.19755 -235.19755 0.00016580326 0.00015143914 0.00029134589 5.4624746e-05 -235.19755 0 Loop time of 0.764888 on 1 procs for 1319 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19666547 -235.197554883 -235.197554883 Force two-norm initial, final = 0.708765 7.84306e-07 Force max component initial, final = 0.53183 6.26104e-07 Final line search alpha, max atom move = 1 6.26104e-07 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3387 | 0.3387 | 0.3387 | 0.0 | 44.28 Neigh | 0.29562 | 0.29562 | 0.29562 | 0.0 | 38.65 Comm | 0.058917 | 0.058917 | 0.058917 | 0.0 | 7.70 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.03 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.15 Other | | 0.07026 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1355 Dangerous builds = 1267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1950154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950154 -235.19369 -235.19369 -218.46355 -175.59829 -184.59223 -295.20014 -235.19369 0 1950200 -235.19424 -235.19424 -8.4126522 -22.416692 -22.544718 19.723453 -235.19424 0 1950300 -235.19487 -235.19487 3.3252382 4.6460892 4.661071 0.66855445 -235.19487 0 1950400 -235.19489 -235.19489 -4.4021169 -3.8564675 -3.8491396 -5.5007435 -235.19489 0 1950500 -235.1949 -235.1949 -1.7490504 -3.6643888 -3.6872494 2.1044871 -235.1949 0 1950600 -235.19501 -235.19501 -5.6191837 -7.5241204 -7.5293815 -1.8040493 -235.19501 0 1950700 -235.19501 -235.19501 0.37264088 1.2374791 -0.12882414 0.0092676913 -235.19501 0 1950800 -235.19501 -235.19501 -0.0045446712 0.059407905 -0.040088056 -0.032953863 -235.19501 0 1950900 -235.19501 -235.19501 -0.0016919033 -0.017766364 0.014231261 -0.0015406069 -235.19501 0 1951000 -235.19501 -235.19501 -0.0044312587 -0.0048517549 -0.0044661743 -0.003975847 -235.19501 0 1951001 -235.19501 -235.19501 0.00010756533 -0.00022196968 0.00030237081 0.00024229486 -235.19501 0 Loop time of 0.435623 on 1 procs for 847 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 = -235.193687007 -235.195009675 -235.195009675 Force two-norm initial, final = 0.840928 2.5488e-06 Force max component initial, final = 0.634357 6.4963e-07 Final line search alpha, max atom move = 1 6.4963e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20609 | 0.20609 | 0.20609 | 0.0 | 47.31 Neigh | 0.15454 | 0.15454 | 0.15454 | 0.0 | 35.48 Comm | 0.027301 | 0.027301 | 0.027301 | 0.0 | 6.27 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.17 Other | | 0.04682 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 732 Dangerous builds = 672 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1951001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951001 -235.19147 -235.19147 -239.61019 -185.55607 -196.84411 -336.43038 -235.19147 0 1951100 -235.19329 -235.19329 -13.023991 -11.699771 -11.799904 -15.572298 -235.19329 0 1951200 -235.19337 -235.19337 -3.4947145 -7.9945162 -7.7852216 5.2955943 -235.19337 0 1951300 -235.19342 -235.19342 3.3697654 5.8507643 5.74377 -1.4852382 -235.19342 0 1951400 -235.19363 -235.19363 -5.3783574 -1.0121777 -1.2662597 -13.856635 -235.19363 0 1951500 -235.19368 -235.19368 -0.71572303 -0.68431427 -0.6860716 -0.77678323 -235.19368 0 1951600 -235.19369 -235.19369 0.64626541 1.0227027 0.24780503 0.66828844 -235.19369 0 1951700 -235.1937 -235.1937 0.10353221 0.14462467 0.070160289 0.095811669 -235.1937 0 1951800 -235.1937 -235.1937 0.046192123 0.086372142 0.060296979 -0.0080927517 -235.1937 0 1951900 -235.1937 -235.1937 0.003955349 0.0059040166 0.0076868383 -0.001724808 -235.1937 0 1952000 -235.1937 -235.1937 0.00013309279 0.00025175298 0.00021038105 -6.2855661e-05 -235.1937 0 1952100 -235.1937 -235.1937 -8.0486915e-05 -9.7545728e-05 -8.0879141e-05 -6.3035876e-05 -235.1937 0 1952200 -235.1937 -235.1937 -8.5050844e-06 -1.0765297e-05 -9.1239743e-06 -5.6259819e-06 -235.1937 0 1952244 -235.1937 -235.1937 -2.145838e-09 -3.2070683e-08 8.1162996e-09 1.7516869e-08 -235.1937 0 Loop time of 0.577365 on 1 procs for 1243 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191473027 -235.19369605 -235.19369605 Force two-norm initial, final = 0.931299 1.78415e-10 Force max component initial, final = 0.722747 6.88735e-11 Final line search alpha, max atom move = 1 6.88735e-11 Iterations, force evaluations = 1243 2483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29075 | 0.29075 | 0.29075 | 0.0 | 50.36 Neigh | 0.18459 | 0.18459 | 0.18459 | 0.0 | 31.97 Comm | 0.035404 | 0.035404 | 0.035404 | 0.0 | 6.13 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.04 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.18 Other | | 0.06536 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 882 Dangerous builds = 822 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1952244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952244 -235.19851 -235.19851 -294.66404 -217.88689 -208.08473 -458.02051 -235.19851 0 1952300 -235.20412 -235.20412 6.1796647 -4.1522128 -2.9411558 25.632363 -235.20412 0 1952400 -235.20424 -235.20424 -10.849913 -14.216899 -13.882663 -4.4501778 -235.20424 0 1952500 -235.20431 -235.20431 -5.8206787 -2.2106583 -2.6194449 -12.631933 -235.20431 0 1952600 -235.20452 -235.20452 41.138725 65.926879 63.323511 -5.8342137 -235.20452 0 1952700 -235.20467 -235.20467 -2.7935554 4.5153086 -17.42606 4.5300846 -235.20467 0 1952800 -235.20471 -235.20471 -1.975464 -2.709589 -2.6346898 -0.58211315 -235.20471 0 1952900 -235.20476 -235.20476 -15.558249 -16.174204 -15.75599 -14.744553 -235.20476 0 1953000 -235.20479 -235.20479 -2.7592367 -2.2265217 -2.5431568 -3.5080316 -235.20479 0 1953100 -235.20479 -235.20479 2.6947696 2.2601697 2.5950348 3.2291043 -235.20479 0 1953200 -235.20479 -235.20479 0.0079585332 -0.043298065 -0.0059241959 0.073097861 -235.20479 0 1953300 -235.20479 -235.20479 -0.0060993401 0.0046718633 -0.025350372 0.0023804887 -235.20479 0 1953400 -235.20479 -235.20479 -0.0063532973 0.011591139 -0.020809961 -0.0098410694 -235.20479 0 1953500 -235.20479 -235.20479 -0.00064139289 0.0012531423 -0.0023554224 -0.00082189861 -235.20479 0 1953600 -235.20479 -235.20479 -0.0019296497 -0.00030771222 -0.0048097192 -0.00067151776 -235.20479 0 1953664 -235.20479 -235.20479 0.00075751775 0.0031538811 0.0048105094 -0.0056918372 -235.20479 0 Loop time of 0.873095 on 1 procs for 1420 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198511445 -235.204787599 -235.204787599 Force two-norm initial, final = 1.18587 1.75373e-05 Force max component initial, final = 0.983605 1.2225e-05 Final line search alpha, max atom move = 1 1.2225e-05 Iterations, force evaluations = 1420 2839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40639 | 0.40639 | 0.40639 | 0.0 | 46.55 Neigh | 0.3307 | 0.3307 | 0.3307 | 0.0 | 37.88 Comm | 0.044124 | 0.044124 | 0.044124 | 0.0 | 5.05 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.03 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.14 Other | | 0.09043 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 1138 Dangerous builds = 1061 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1953664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953664 -235.22613 -235.22613 -261.08274 -160.87722 -188.74891 -433.6221 -235.22613 0 1953700 -235.23038 -235.23038 -12.40184 -7.4172129 -7.4953714 -22.292935 -235.23038 0 1953800 -235.23114 -235.23114 4.2057682 -7.6135581 -7.5144388 27.745301 -235.23114 0 1953900 -235.23128 -235.23128 -3.0796089 -2.6342365 -2.6486184 -3.9559719 -235.23128 0 1954000 -235.23131 -235.23131 7.4706738 5.7470351 6.7043396 9.9606469 -235.23131 0 1954100 -235.23132 -235.23132 -0.18795927 -0.11414834 -0.22755945 -0.22217002 -235.23132 0 1954200 -235.23132 -235.23132 0.31750385 -0.06828977 0.3302068 0.69059452 -235.23132 0 1954300 -235.23132 -235.23132 -0.014841042 0.0091246777 -0.021472599 -0.032175206 -235.23132 0 1954400 -235.23132 -235.23132 -0.00012127698 0.030074307 -0.012452127 -0.01798601 -235.23132 0 1954500 -235.23132 -235.23132 0.0074941945 0.010152767 0.012139846 0.0001899708 -235.23132 0 1954579 -235.23132 -235.23132 0.0059122804 0.0021114328 0.0069812985 0.0086441098 -235.23132 0 Loop time of 0.508653 on 1 procs for 915 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.226130381 -235.231321507 -235.231321507 Force two-norm initial, final = 1.08099 2.65931e-05 Force max component initial, final = 0.930736 1.8557e-05 Final line search alpha, max atom move = 1 1.8557e-05 Iterations, force evaluations = 915 1829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33647 | 0.33647 | 0.33647 | 0.0 | 66.15 Neigh | 0.088629 | 0.088629 | 0.088629 | 0.0 | 17.42 Comm | 0.021215 | 0.021215 | 0.021215 | 0.0 | 4.17 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.14 Other | | 0.06144 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 441 Dangerous builds = 367 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1954579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954579 -235.25964 -235.25964 -207.85883 -111.06838 -160.16581 -352.3423 -235.25964 0 1954600 -235.26059 -235.26059 -54.389858 -64.325389 -65.89829 -32.945895 -235.26059 0 1954700 -235.2619 -235.2619 10.646864 15.671147 16.514779 -0.24533489 -235.2619 0 1954800 -235.26236 -235.26236 3.3830045 5.4406077 5.8204716 -1.112066 -235.26236 0 1954900 -235.26239 -235.26239 -5.9954404 -5.3232361 -5.2416186 -7.4214666 -235.26239 0 1955000 -235.26256 -235.26256 -1.2919181 -2.662583 -2.8586002 1.6454288 -235.26256 0 1955100 -235.26261 -235.26261 -0.81526543 -1.5300836 -1.4479754 0.53226282 -235.26261 0 1955200 -235.26262 -235.26262 0.011498013 -0.020113032 0.12605002 -0.071442945 -235.26262 0 1955300 -235.26262 -235.26262 -0.74039938 -0.96007411 -0.64058728 -0.62053674 -235.26262 0 1955400 -235.26262 -235.26262 0.034782461 0.06967223 0.017856384 0.016818769 -235.26262 0 1955500 -235.26262 -235.26262 0.0019495434 0.0025625542 -0.0009809562 0.004267032 -235.26262 0 1955518 -235.26262 -235.26262 0.00073252022 0.00030457954 0.00049200093 0.0014009802 -235.26262 0 Loop time of 0.486111 on 1 procs for 939 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.259643421 -235.262621701 -235.262621701 Force two-norm initial, final = 0.870581 1.19135e-05 Force max component initial, final = 0.755936 3.19636e-06 Final line search alpha, max atom move = 1 3.19636e-06 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23076 | 0.23076 | 0.23076 | 0.0 | 47.47 Neigh | 0.1774 | 0.1774 | 0.1774 | 0.0 | 36.49 Comm | 0.029157 | 0.029157 | 0.029157 | 0.0 | 6.00 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.15 Other | | 0.04787 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 823 Dangerous builds = 733 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1955518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955518 -235.28769 -235.28769 -179.00584 -93.456666 -145.71435 -297.8465 -235.28769 0 1955600 -235.28956 -235.28956 -4.4937701 -8.5422036 -10.180506 5.241399 -235.28956 0 1955700 -235.28961 -235.28961 3.6450632 5.5113116 6.2983389 -0.87446086 -235.28961 0 1955800 -235.28965 -235.28965 -7.0744526 -6.378411 -6.1734668 -8.6714799 -235.28965 0 1955900 -235.28969 -235.28969 -6.2666919 -7.5495149 -8.122431 -3.1281298 -235.28969 0 1956000 -235.28971 -235.28971 -2.8812891 -1.2292735 -0.59883301 -6.8157606 -235.28971 0 1956100 -235.28973 -235.28973 3.3907997 2.1912971 1.7520888 6.2290133 -235.28973 0 1956200 -235.28974 -235.28974 -4.4274502 -5.2669054 -5.6475429 -2.3679023 -235.28974 0 1956300 -235.28976 -235.28976 -1.7821395 -0.53419646 -0.051802571 -4.7604194 -235.28976 0 1956400 -235.28977 -235.28977 2.8522168 1.8887387 1.5346852 5.1332264 -235.28977 0 1956500 -235.28978 -235.28978 -3.1941272 -3.9040926 -4.2215623 -1.4567265 -235.28978 0 1956600 -235.28978 -235.28978 -1.1551497 -0.066645263 0.35949297 -3.7582969 -235.28978 0 1956700 -235.28979 -235.28979 2.4594686 1.6197484 1.30927 4.4493874 -235.28979 0 1956800 -235.2898 -235.2898 -2.1972243 -2.7597643 -3.0085772 -0.8233315 -235.2898 0 1956900 -235.28981 -235.28981 -0.70201724 0.41033443 0.85179619 -3.3681823 -235.28981 0 1957000 -235.2899 -235.2899 5.5677291 4.0865219 6.8768462 5.7398191 -235.2899 0 1957100 -235.28991 -235.28991 0.10360733 0.30954333 -0.08575587 0.08703453 -235.28991 0 1957200 -235.28991 -235.28991 0.13702227 -0.38062759 -0.56785928 1.3595537 -235.28991 0 1957299 -235.28991 -235.28991 0.00017960794 -0.0010300679 -0.00054224733 0.002111139 -235.28991 0 Loop time of 1.1273 on 1 procs for 1781 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 = -235.287689977 -235.289912136 -235.289912136 Force two-norm initial, final = 0.743863 5.18141e-06 Force max component initial, final = 0.638802 4.52848e-06 Final line search alpha, max atom move = 1 4.52848e-06 Iterations, force evaluations = 1781 3560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47068 | 0.47068 | 0.47068 | 0.0 | 41.75 Neigh | 0.48723 | 0.48723 | 0.48723 | 0.0 | 43.22 Comm | 0.07295 | 0.07295 | 0.07295 | 0.0 | 6.47 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 0.13 Other | | 0.09465 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 2418 Dangerous builds = 2157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957299 -235.31142 -235.31142 -201.20308 -100.15048 -164.89516 -338.56361 -235.31142 0 1957300 -235.31158 -235.31158 -19.773457 70.468216 13.353441 -143.14203 -235.31158 0 1957400 -235.31385 -235.31385 28.292429 17.36801 10.183637 57.32564 -235.31385 0 1957500 -235.31467 -235.31467 -30.275811 -35.467809 -40.010374 -15.349249 -235.31467 0 1957600 -235.31504 -235.31504 -9.6486405 -4.9539735 -1.4815666 -22.510381 -235.31504 0 1957700 -235.31528 -235.31528 9.035722 5.3600935 2.5870432 19.160029 -235.31528 0 1957800 -235.31539 -235.31539 -12.634302 -14.774659 -16.759093 -6.3691556 -235.31539 0 1957900 -235.31547 -235.31547 -4.6433166 -2.3803347 -0.59941326 -10.950202 -235.31547 0 1958000 -235.31552 -235.31552 5.3048069 3.0914458 1.3680002 11.454975 -235.31552 0 1958100 -235.31557 -235.31557 -8.1902009 -9.5698415 -10.869519 -4.131242 -235.31557 0 1958200 -235.31561 -235.31561 -3.1500508 -1.6103668 -0.37784576 -7.4619399 -235.31561 0 1958300 -235.31564 -235.31564 3.8950137 2.3175615 1.073516 8.2939637 -235.31564 0 1958400 -235.31569 -235.31569 -5.3115951 -6.1625616 -6.977881 -2.7943425 -235.31569 0 1958500 -235.31571 -235.31571 -2.4152892 -1.192272 -0.20124637 -5.8523492 -235.31571 0 1958600 -235.31572 -235.31572 3.1243133 2.151006 1.3870556 5.8348782 -235.31572 0 1958700 -235.31574 -235.31574 -4.3533817 -5.0213726 -5.6674869 -2.3712857 -235.31574 0 1958800 -235.31595 -235.31595 -6.371761 -8.1264339 -9.7031476 -1.2857016 -235.31595 0 1958900 -235.31597 -235.31597 -4.8034209 -3.1947756 -8.7957612 -2.4197259 -235.31597 0 1959000 -235.31597 -235.31597 0.023476355 -0.24586586 0.33525557 -0.018960643 -235.31597 0 1959100 -235.31597 -235.31597 -0.0043960718 -0.0075391444 0.0046717952 -0.010320866 -235.31597 0 1959200 -235.31597 -235.31597 0.054750664 0.0060480358 0.073024121 0.085179836 -235.31597 0 1959300 -235.31597 -235.31597 0.010474887 -0.0090710921 0.035010763 0.0054849907 -235.31597 0 1959400 -235.31597 -235.31597 -0.011445869 -0.014878316 -0.011654413 -0.0078048764 -235.31597 0 1959463 -235.31597 -235.31597 -7.7783662e-06 9.3824577e-05 -2.8678185e-05 -8.8481491e-05 -235.31597 0 Loop time of 1.34459 on 1 procs for 2164 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.311424199 -235.315973712 -235.315973712 Force two-norm initial, final = 0.843135 3.00224e-07 Force max component initial, final = 0.725894 2.00985e-07 Final line search alpha, max atom move = 0.5 1.00492e-07 Iterations, force evaluations = 2164 4325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55022 | 0.55022 | 0.55022 | 0.0 | 40.92 Neigh | 0.58377 | 0.58377 | 0.58377 | 0.0 | 43.42 Comm | 0.095377 | 0.095377 | 0.095377 | 0.0 | 7.09 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.03 Modify | 0.0019093 | 0.0019093 | 0.0019093 | 0.0 | 0.14 Other | | 0.1129 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2502 Dangerous builds = 2218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959463 -235.34144 -235.34144 -197.40157 -87.620235 -148.00674 -356.57773 -235.34144 0 1959500 -235.34687 -235.34687 -77.141649 -70.771019 -66.383141 -94.270787 -235.34687 0 1959600 -235.34714 -235.34714 -8.8105379 -13.816511 -20.296633 7.6815301 -235.34714 0 1959700 -235.3473 -235.3473 6.4132383 8.4023272 11.112153 -0.27476551 -235.3473 0 1959800 -235.34742 -235.34742 -12.097405 -11.174823 -10.429359 -14.688032 -235.34742 0 1959900 -235.34751 -235.34751 -5.6750266 -8.8817515 -13.003006 4.8596781 -235.34751 0 1960000 -235.34757 -235.34757 4.3469758 5.6696115 7.469171 -0.097855225 -235.34757 0 1960100 -235.34763 -235.34763 -8.5408856 -7.9008501 -7.3789477 -10.342859 -235.34763 0 1960200 -235.34768 -235.34768 -4.2311249 -6.5879082 -9.649789 3.5443226 -235.34768 0 1960300 -235.34772 -235.34772 3.3318946 4.3265334 5.6874042 -0.018253668 -235.34772 0 1960400 -235.34775 -235.34775 -6.6866165 -6.1910117 -5.7836833 -8.0851544 -235.34775 0 1960500 -235.34778 -235.34778 -3.4201435 -5.3078578 -7.7773428 2.82477 -235.34778 0 1960600 -235.3478 -235.3478 2.6729964 3.4971714 4.6248646 -0.10304679 -235.3478 0 1960700 -235.34783 -235.34783 -5.4325805 -5.0056886 -4.6410386 -6.6510143 -235.34783 0 1960800 -235.34785 -235.34785 -2.4724074 -3.9730642 -5.9377462 2.4935881 -235.34785 0 1960900 -235.34786 -235.34786 2.3255711 3.0877307 4.1282523 -0.23926986 -235.34786 0 1961000 -235.34788 -235.34788 -4.5667516 -4.1686095 -3.8103287 -5.7213167 -235.34788 0 1961100 -235.34789 -235.34789 -1.9286606 -3.1703062 -4.7977237 2.1820482 -235.34789 0 1961200 -235.34791 -235.34791 2.145329 2.8390686 3.7887232 -0.19180491 -235.34791 0 1961300 -235.34792 -235.34792 -3.9701353 -3.5958442 -3.2473286 -5.0672331 -235.34792 0 1961400 -235.34793 -235.34793 -1.7729133 -2.8842949 -4.3464114 1.9119664 -235.34793 0 1961500 -235.34794 -235.34794 2.1882339 2.7765094 3.5949713 0.19322103 -235.34794 0 1961600 -235.34795 -235.34795 -3.4068862 -3.0507429 -2.7062569 -4.4636589 -235.34795 0 1961700 -235.34796 -235.34796 -1.5158845 -2.5331893 -3.870576 1.8561119 -235.34796 0 1961800 -235.34797 -235.34797 2.2934468 2.8009422 3.5206864 0.55871179 -235.34797 0 1961900 -235.34798 -235.34798 -2.9709532 -2.6192989 -2.26583 -4.0277308 -235.34798 0 1962000 -235.34799 -235.34799 -1.3798483 -2.3101455 -3.5349104 1.705511 -235.34799 0 1962100 -235.348 -235.348 2.4838816 2.9212976 3.5583525 0.97199473 -235.348 0 1962200 -235.34801 -235.34801 -2.7517892 -2.3736997 -1.9789055 -3.9027625 -235.34801 0 1962300 -235.34801 -235.34801 -0.57459419 -1.5009322 -2.6964171 2.4735667 -235.34801 0 1962400 -235.34819 -235.34819 1.0753094 0.80396688 0.39545666 2.0265046 -235.34819 0 1962500 -235.3482 -235.3482 2.3427891 4.0509898 1.9542938 1.0230835 -235.3482 0 1962600 -235.3482 -235.3482 -0.12917076 -0.36682808 0.060575151 -0.081259344 -235.3482 0 1962700 -235.3482 -235.3482 -0.0052357756 0.0073049078 -0.02366375 0.00065151542 -235.3482 0 1962800 -235.3482 -235.3482 -0.0082312572 -0.023211212 -0.014310924 0.012828364 -235.3482 0 1962900 -235.3482 -235.3482 -0.033237786 -0.026961233 -0.064882766 -0.0078693611 -235.3482 0 1963000 -235.3482 -235.3482 -0.0034610189 0.0020297436 -0.025177145 0.012764345 -235.3482 0 1963054 -235.3482 -235.3482 -0.0014625721 -0.00091718721 -0.002413063 -0.001057466 -235.3482 0 Loop time of 2.40032 on 1 procs for 3591 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.341441017 -235.348200757 -235.348200757 Force two-norm initial, final = 0.858979 6.50011e-06 Force max component initial, final = 0.764148 5.16915e-06 Final line search alpha, max atom move = 1 5.16915e-06 Iterations, force evaluations = 3591 7180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95771 | 0.95771 | 0.95771 | 0.0 | 39.90 Neigh | 1.0916 | 1.0916 | 1.0916 | 0.0 | 45.48 Comm | 0.14962 | 0.14962 | 0.14962 | 0.0 | 6.23 Output | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.03 Modify | 0.0031672 | 0.0031672 | 0.0031672 | 0.0 | 0.13 Other | | 0.1976 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 4788 Dangerous builds = 4284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1963054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963054 -235.38089 -235.38089 -161.49515 -98.574118 -65.56437 -320.34696 -235.38089 0 1963100 -235.38353 -235.38353 42.256537 26.934565 11.809027 88.026019 -235.38353 0 1963200 -235.3853 -235.3853 -41.307723 -47.228876 -55.17203 -21.522264 -235.3853 0 1963300 -235.38592 -235.38592 -11.251012 -6.5595158 -1.0805483 -26.112972 -235.38592 0 1963400 -235.38618 -235.38618 10.103006 6.5303595 2.2011868 21.577473 -235.38618 0 1963500 -235.38632 -235.38632 -13.437446 -15.293507 -18.045195 -6.9736365 -235.38632 0 1963600 -235.38641 -235.38641 -4.6310385 -2.7064117 -0.26355492 -10.923149 -235.38641 0 1963700 -235.38647 -235.38647 5.2902084 3.3665029 0.92863634 11.575486 -235.38647 0 1963800 -235.38652 -235.38652 -8.1597864 -9.2677919 -10.94961 -4.2619576 -235.38652 0 1963900 -235.38655 -235.38655 -3.0289079 -1.7644621 -0.12423234 -7.1980291 -235.38655 0 1964000 -235.38658 -235.38658 3.7027529 2.3373426 0.57858728 8.1923288 -235.38658 0 1964100 -235.38661 -235.38661 -6.1214801 -6.9394212 -8.1946058 -3.2304134 -235.38661 0 1964200 -235.38663 -235.38663 -2.5380644 -1.4972381 -0.13557318 -5.9813818 -235.38663 0 1964300 -235.38665 -235.38665 3.2838558 2.3655401 1.1905013 6.295526 -235.38665 0 1964400 -235.38666 -235.38666 -4.7085007 -5.2954935 -6.2093839 -2.6206247 -235.38666 0 1964500 -235.38668 -235.38668 -1.9127077 -0.73675248 0.83253834 -5.8339089 -235.38668 0 1964600 -235.3867 -235.3867 2.7996742 2.0708424 1.1369608 5.1912195 -235.3867 0 1964700 -235.38671 -235.38671 -3.6543808 -4.1454183 -4.9063936 -1.9113304 -235.38671 0 1964800 -235.38672 -235.38672 -1.4827743 -0.7135353 0.31156138 -4.0463489 -235.38672 0 1964900 -235.38688 -235.38688 3.3180277 2.3397547 1.0072102 6.6071182 -235.38688 0 1965000 -235.3869 -235.3869 -0.15079805 -1.2511335 -0.33924147 1.1379808 -235.3869 0 1965100 -235.38691 -235.38691 0.94216685 -0.78882135 0.40307044 3.2122515 -235.38691 0 1965200 -235.38691 -235.38691 -0.25540632 -0.3220297 -0.35928935 -0.084899901 -235.38691 0 1965300 -235.38691 -235.38691 -0.025547525 -0.026772973 -0.02340377 -0.026465831 -235.38691 0 1965302 -235.38691 -235.38691 0.00056972623 0.00028219349 0.00027869574 0.0011482895 -235.38691 0 Loop time of 1.55488 on 1 procs for 2248 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.380891427 -235.386908676 -235.386908676 Force two-norm initial, final = 0.745569 6.23545e-06 Force max component initial, final = 0.686118 2.46042e-06 Final line search alpha, max atom move = 1 2.46042e-06 Iterations, force evaluations = 2248 4496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6032 | 0.6032 | 0.6032 | 0.0 | 38.79 Neigh | 0.7167 | 0.7167 | 0.7167 | 0.0 | 46.09 Comm | 0.11009 | 0.11009 | 0.11009 | 0.0 | 7.08 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.02 Modify | 0.0018678 | 0.0018678 | 0.0018678 | 0.0 | 0.12 Other | | 0.1226 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3128 Dangerous builds = 2777 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1965302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965302 -235.41802 -235.41802 -58.521442 -36.022788 27.016339 -166.55788 -235.41802 0 1965400 -235.4195 -235.4195 6.1477797 8.7277556 11.100101 -1.3845175 -235.4195 0 1965500 -235.41959 -235.41959 -8.3423526 -7.662076 -7.1582047 -10.206777 -235.41959 0 1965600 -235.41962 -235.41962 -2.4864565 -4.3061819 -6.04821 2.8950224 -235.41962 0 1965700 -235.41969 -235.41969 -39.041789 -39.442634 -40.550444 -37.132291 -235.41969 0 1965800 -235.41972 -235.41972 -2.1720205 -1.3557614 -3.944249 -1.2160512 -235.41972 0 1965900 -235.41973 -235.41973 -0.14502633 -0.14757311 -0.1602296 -0.12727629 -235.41973 0 1966000 -235.41973 -235.41973 -0.0011896566 -0.0013539647 0.0018809937 -0.0040959988 -235.41973 0 1966100 -235.41973 -235.41973 -0.026766532 -0.017517912 -0.035737416 -0.027044269 -235.41973 0 1966136 -235.41973 -235.41973 -0.0019359834 0.0070986524 -0.0053111128 -0.0075954897 -235.41973 0 Loop time of 0.425058 on 1 procs for 834 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.418015546 -235.419728916 -235.419728916 Force two-norm initial, final = 0.380373 2.62415e-05 Force max component initial, final = 0.356593 1.62681e-05 Final line search alpha, max atom move = 1 1.62681e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19646 | 0.19646 | 0.19646 | 0.0 | 46.22 Neigh | 0.1568 | 0.1568 | 0.1568 | 0.0 | 36.89 Comm | 0.026883 | 0.026883 | 0.026883 | 0.0 | 6.32 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.18 Other | | 0.04402 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 722 Dangerous builds = 630 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1966136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966136 -235.43641 -235.43641 30.858832 7.6412433 81.701128 3.2341244 -235.43641 0 1966200 -235.43648 -235.43648 0.42018054 1.3353995 -0.0721167 -0.0027411699 -235.43648 0 1966300 -235.43648 -235.43648 -0.069298102 -0.17961115 -0.083314947 0.055031792 -235.43648 0 1966400 -235.43648 -235.43648 -0.029912018 -0.016752245 -0.056149894 -0.016833915 -235.43648 0 1966500 -235.43648 -235.43648 -0.0023565025 0.054470455 -0.0061470623 -0.0553929 -235.43648 0 1966600 -235.43648 -235.43648 9.487041e-05 -0.0046862636 0.00095060664 0.0040202682 -235.43648 0 1966602 -235.43648 -235.43648 0.00069018693 0.0006882083 0.0024260979 -0.0010437454 -235.43648 0 Loop time of 0.14187 on 1 procs for 466 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 = -235.436411857 -235.436479481 -235.436479481 Force two-norm initial, final = 0.176436 6.5309e-06 Force max component initial, final = 0.174903 5.1921e-06 Final line search alpha, max atom move = 1 5.1921e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10188 | 0.10188 | 0.10188 | 0.0 | 71.81 Neigh | 0.010026 | 0.010026 | 0.010026 | 0.0 | 7.07 Comm | 0.0072293 | 0.0072293 | 0.0072293 | 0.0 | 5.10 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.07 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.26 Other | | 0.02227 | | | 15.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1966602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966602 -235.43723 -235.43723 94.531609 35.112998 104.50297 143.97885 -235.43723 0 1966700 -235.43787 -235.43787 -7.4001389 -9.0246887 -9.1992956 -3.9764325 -235.43787 0 1966800 -235.43789 -235.43789 -3.1318546 -1.1393405 -0.94711479 -7.3091086 -235.43789 0 1966900 -235.43791 -235.43791 3.0271345 1.7548199 1.6334859 5.6930977 -235.43791 0 1967000 -235.43797 -235.43797 6.2954141 2.5678153 2.2038688 14.114558 -235.43797 0 1967100 -235.43799 -235.43799 0.13945215 -0.034586233 0.33675348 0.11618919 -235.43799 0 1967200 -235.438 -235.438 0.3157704 0.18531061 0.60616198 0.1558386 -235.438 0 1967300 -235.438 -235.438 0.11954585 0.15470482 0.23762374 -0.033691013 -235.438 0 1967400 -235.438 -235.438 0.01977499 -0.017830815 0.039214467 0.037941319 -235.438 0 1967500 -235.438 -235.438 0.0026256988 0.0046310238 -0.00079931447 0.0040453872 -235.438 0 1967586 -235.438 -235.438 0.0017900195 0.0012490191 0.0036280201 0.00049301912 -235.438 0 Loop time of 0.452989 on 1 procs for 984 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.437228268 -235.437996313 -235.437996313 Force two-norm initial, final = 0.392232 8.42818e-06 Force max component initial, final = 0.308248 7.7668e-06 Final line search alpha, max atom move = 1 7.7668e-06 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22808 | 0.22808 | 0.22808 | 0.0 | 50.35 Neigh | 0.14527 | 0.14527 | 0.14527 | 0.0 | 32.07 Comm | 0.028083 | 0.028083 | 0.028083 | 0.0 | 6.20 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.19 Other | | 0.05054 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 718 Dangerous builds = 642 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1967586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967586 -235.43011 -235.43011 140.88338 63.691963 110.9601 247.99807 -235.43011 0 1967600 -235.43227 -235.43227 -28.710251 -43.938587 -44.305746 2.1135813 -235.43227 0 1967700 -235.4325 -235.4325 -6.9737175 -6.2253823 -6.2566692 -8.439101 -235.4325 0 1967800 -235.43253 -235.43253 -2.2581896 -5.070297 -4.9364433 3.2321717 -235.43253 0 1967900 -235.43255 -235.43255 2.2588967 3.8902765 3.8124459 -0.92603226 -235.43255 0 1968000 -235.43269 -235.43269 0.10928926 0.33304353 0.32272838 -0.32790415 -235.43269 0 1968100 -235.43273 -235.43273 -0.33781562 -0.33981416 -0.36059922 -0.3130335 -235.43273 0 1968200 -235.43273 -235.43273 -0.0021668659 0.069933968 -0.11645662 0.04002205 -235.43273 0 1968300 -235.43273 -235.43273 0.027658214 0.065570056 0.040162284 -0.022757699 -235.43273 0 1968400 -235.43273 -235.43273 0.0067891853 0.017598088 0.00019880424 0.002570664 -235.43273 0 1968500 -235.43273 -235.43273 0.0013884474 -0.00027625764 0.0031411357 0.0013004641 -235.43273 0 1968600 -235.43273 -235.43273 0.0058732646 0.0098171817 0.019412306 -0.011609693 -235.43273 0 1968700 -235.43273 -235.43273 0.0081393561 0.0051280432 0.011197168 0.0080928569 -235.43273 0 1968730 -235.43273 -235.43273 2.4437091e-05 0.00023167152 -0.00024854812 9.0187871e-05 -235.43273 0 Loop time of 0.570934 on 1 procs for 1144 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.430111999 -235.4327343 -235.4327343 Force two-norm initial, final = 0.607231 7.57089e-07 Force max component initial, final = 0.531043 5.32347e-07 Final line search alpha, max atom move = 1 5.32347e-07 Iterations, force evaluations = 1144 2287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30799 | 0.30799 | 0.30799 | 0.0 | 53.95 Neigh | 0.17695 | 0.17695 | 0.17695 | 0.0 | 30.99 Comm | 0.029826 | 0.029826 | 0.029826 | 0.0 | 5.22 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.17 Other | | 0.055 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 744 Dangerous builds = 696 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1968730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968730 -235.42278 -235.42278 129.80992 53.005957 105.82405 230.59976 -235.42278 0 1968800 -235.42456 -235.42456 2.5639623 4.5435608 4.2769001 -1.128574 -235.42456 0 1968900 -235.42458 -235.42458 -5.3074898 -4.6393233 -4.6986693 -6.5844767 -235.42458 0 1969000 -235.4246 -235.4246 -1.9374021 -4.2478489 -3.9478047 2.3834473 -235.4246 0 1969100 -235.42462 -235.42462 4.3798616 5.7317129 5.5428895 1.8649823 -235.42462 0 1969200 -235.42463 -235.42463 -3.0301618 -2.4484982 -2.507233 -4.1347541 -235.42463 0 1969300 -235.42464 -235.42464 -1.322711 -2.8967636 -2.6931737 1.6218044 -235.42464 0 1969400 -235.42465 -235.42465 2.8267126 3.5050241 3.4084054 1.5667083 -235.42465 0 1969500 -235.42472 -235.42472 -1.8195614 -0.95517829 -1.0532901 -3.4502159 -235.42472 0 1969600 -235.42473 -235.42473 -0.76342142 -1.1998678 -0.84766199 -0.24273452 -235.42473 0 1969700 -235.42474 -235.42474 0.056770898 0.085101649 0.026808997 0.058402049 -235.42474 0 1969800 -235.42474 -235.42474 0.0023075213 0.076753313 -0.0040412842 -0.065789465 -235.42474 0 1969869 -235.42474 -235.42474 -0.0067164255 -0.0062542393 -0.0049231006 -0.0089719366 -235.42474 0 Loop time of 0.7088 on 1 procs for 1139 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.422775104 -235.424736014 -235.424736014 Force two-norm initial, final = 0.563714 3.19848e-05 Force max component initial, final = 0.493919 1.92138e-05 Final line search alpha, max atom move = 1 1.92138e-05 Iterations, force evaluations = 1139 2277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2909 | 0.2909 | 0.2909 | 0.0 | 41.04 Neigh | 0.28785 | 0.28785 | 0.28785 | 0.0 | 40.61 Comm | 0.068813 | 0.068813 | 0.068813 | 0.0 | 9.71 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.13 Other | | 0.06015 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 1264 Dangerous builds = 1127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1969869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969869 -235.40953 -235.40953 79.985478 1.4707312 84.85714 153.62856 -235.40953 0 1969900 -235.4102 -235.4102 8.150821 3.5213554 11.576743 9.3543645 -235.4102 0 1970000 -235.41024 -235.41024 -6.2457452 -7.9434801 -7.4655964 -3.3281591 -235.41024 0 1970100 -235.41026 -235.41026 -2.1907564 -0.28477342 -0.74327047 -5.5442254 -235.41026 0 1970200 -235.41027 -235.41027 2.7419621 1.4748006 1.7729322 4.9781536 -235.41027 0 1970300 -235.41033 -235.41033 1.1086015 1.473297 1.3084773 0.54403022 -235.41033 0 1970400 -235.41034 -235.41034 0.33239466 0.25466023 0.45314946 0.28937428 -235.41034 0 1970500 -235.41034 -235.41034 -0.024125161 -0.063902614 0.0024139551 -0.010886825 -235.41034 0 1970600 -235.41034 -235.41034 0.0090842858 0.037776067 -0.0072469021 -0.0032763075 -235.41034 0 1970700 -235.41034 -235.41034 -0.0031898398 0.0011245778 0.011881857 -0.022575954 -235.41034 0 1970800 -235.41034 -235.41034 -0.0039111257 0.014124924 -0.018490841 -0.00736746 -235.41034 0 1970900 -235.41034 -235.41034 -0.0031982539 -0.0065594446 -0.00076249377 -0.0022728234 -235.41034 0 1970962 -235.41034 -235.41034 -0.0004735216 -0.00031328099 0.00022762131 -0.0013349051 -235.41034 0 Loop time of 0.453657 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 = -235.409534747 -235.410336208 -235.410336208 Force two-norm initial, final = 0.381369 4.01176e-06 Force max component initial, final = 0.329131 2.85952e-06 Final line search alpha, max atom move = 1 2.85952e-06 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24532 | 0.24532 | 0.24532 | 0.0 | 54.08 Neigh | 0.12637 | 0.12637 | 0.12637 | 0.0 | 27.86 Comm | 0.027315 | 0.027315 | 0.027315 | 0.0 | 6.02 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.04 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.19 Other | | 0.05357 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 631 Dangerous builds = 547 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1970962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970962 -235.38657 -235.38657 39.050253 -45.292729 61.839512 100.60398 -235.38657 0 1971000 -235.38694 -235.38694 -36.368422 -45.882776 -41.724921 -21.49757 -235.38694 0 1971100 -235.38697 -235.38697 1.3924597 -2.3213613 -0.18013739 6.6788778 -235.38697 0 1971200 -235.38698 -235.38698 -0.76875733 0.58919046 -1.9517422 -0.94372025 -235.38698 0 1971300 -235.38698 -235.38698 -0.011238038 -0.017555663 -0.011965927 -0.0041925256 -235.38698 0 1971400 -235.38698 -235.38698 0.0092500297 0.012597779 0.0141737 0.00097861098 -235.38698 0 1971500 -235.38698 -235.38698 0.0068573812 0.0041039023 0.002024543 0.014443698 -235.38698 0 1971600 -235.38698 -235.38698 0.004694978 0.010635567 0.0033118456 0.00013752137 -235.38698 0 1971661 -235.38698 -235.38698 -0.012324668 -0.0071664869 -0.01558148 -0.014226036 -235.38698 0 Loop time of 0.241522 on 1 procs for 699 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.386572074 -235.386976581 -235.386976581 Force two-norm initial, final = 0.27458 5.1044e-05 Force max component initial, final = 0.215561 3.33773e-05 Final line search alpha, max atom move = 1 3.33773e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16356 | 0.16356 | 0.16356 | 0.0 | 67.72 Neigh | 0.027184 | 0.027184 | 0.027184 | 0.0 | 11.26 Comm | 0.013032 | 0.013032 | 0.013032 | 0.0 | 5.40 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.05 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.25 Other | | 0.03702 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 124 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1971661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971661 -235.3556 -235.3556 22.340988 -59.343687 34.191136 92.175515 -235.3556 0 1971700 -235.35585 -235.35585 -8.1770718 -0.55235512 -4.341643 -19.637217 -235.35585 0 1971800 -235.35597 -235.35597 4.837228 0.8466073 2.790311 10.874766 -235.35597 0 1971900 -235.35599 -235.35599 -4.3779735 -5.6937288 -4.9904749 -2.4497169 -235.35599 0 1972000 -235.356 -235.356 -0.83347859 0.85638505 0.021331904 -3.3781527 -235.356 0 1972100 -235.35602 -235.35602 0.97982164 -0.4358242 0.82972561 2.5455635 -235.35602 0 1972200 -235.35603 -235.35603 0.0064488701 0.036144729 0.0219848 -0.038782919 -235.35603 0 1972300 -235.35603 -235.35603 0.0050993609 -0.0087079773 -0.0074397103 0.03144577 -235.35603 0 1972336 -235.35603 -235.35603 -0.0024902669 -0.0043255827 -0.0010202279 -0.0021249902 -235.35603 0 Loop time of 0.373914 on 1 procs for 675 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.355601013 -235.35602587 -235.35602587 Force two-norm initial, final = 0.250503 2.21237e-05 Force max component initial, final = 0.197515 9.27326e-06 Final line search alpha, max atom move = 1 9.27326e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16597 | 0.16597 | 0.16597 | 0.0 | 44.39 Neigh | 0.1447 | 0.1447 | 0.1447 | 0.0 | 38.70 Comm | 0.024333 | 0.024333 | 0.024333 | 0.0 | 6.51 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.04 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.15 Other | | 0.03821 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5855 Ave neighs/atom = 50.4741 Neighbor list builds = 638 Dangerous builds = 563 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1972336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972336 -235.323 -235.323 42.145575 -21.063392 13.601014 133.8991 -235.323 0 1972400 -235.3239 -235.3239 -4.0314045 -4.9914811 -4.4369545 -2.665778 -235.3239 0 1972500 -235.3239 -235.3239 -1.1417446 0.59365317 -0.34228686 -3.6766001 -235.3239 0 1972600 -235.32391 -235.32391 2.8603242 1.5826056 2.2591941 4.739173 -235.32391 0 1972700 -235.32395 -235.32395 -0.12541642 -1.8175992 3.0969651 -1.6556152 -235.32395 0 1972800 -235.32396 -235.32396 0.031142882 0.032059773 0.029811325 0.031557547 -235.32396 0 1972900 -235.32396 -235.32396 0.080777707 -0.019970868 0.055218014 0.20708597 -235.32396 0 1973000 -235.32396 -235.32396 0.057891811 0.088415678 -0.012668975 0.097928729 -235.32396 0 1973100 -235.32396 -235.32396 0.012867906 0.0065358214 0.0038304436 0.028237453 -235.32396 0 1973200 -235.32396 -235.32396 0.070150199 0.11028738 0.083901605 0.016261616 -235.32396 0 1973300 -235.32396 -235.32396 0.011054019 0.005560991 0.017840936 0.0097601318 -235.32396 0 1973400 -235.32396 -235.32396 0.0050505799 0.0026397898 0.0041549175 0.0083570325 -235.32396 0 1973500 -235.32396 -235.32396 0.00065886926 0.0045049279 0.0023603149 -0.004888635 -235.32396 0 1973596 -235.32396 -235.32396 -0.00043702095 -0.0012643049 -0.00082428324 0.00077752528 -235.32396 0 Loop time of 0.470087 on 1 procs for 1260 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 = -235.322999933 -235.323956627 -235.323956627 Force two-norm initial, final = 0.300346 3.65108e-06 Force max component initial, final = 0.286931 2.70982e-06 Final line search alpha, max atom move = 1 2.70982e-06 Iterations, force evaluations = 1260 2519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2703 | 0.2703 | 0.2703 | 0.0 | 57.50 Neigh | 0.11094 | 0.11094 | 0.11094 | 0.0 | 23.60 Comm | 0.027651 | 0.027651 | 0.027651 | 0.0 | 5.88 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.05 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.20 Other | | 0.06003 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5855 Ave neighs/atom = 50.4741 Neighbor list builds = 541 Dangerous builds = 474 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1973596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973596 -235.2995 -235.2995 94.208555 69.837341 10.860878 201.92745 -235.2995 0 1973600 -235.29979 -235.29979 -141.75824 -179.36456 -134.85972 -111.05043 -235.29979 0 1973700 -235.3013 -235.3013 -24.746183 -21.446984 -23.259094 -29.532471 -235.3013 0 1973800 -235.30155 -235.30155 -7.7773605 -17.247874 -12.660107 6.5758996 -235.30155 0 1973900 -235.30164 -235.30164 4.4508798 7.3101224 5.8915045 0.1510124 -235.30164 0 1974000 -235.3017 -235.3017 -6.6736736 -5.7945688 -6.2350849 -7.9913673 -235.3017 0 1974100 -235.30172 -235.30172 -2.7382514 -6.2796249 -4.5999291 2.6647998 -235.30172 0 1974200 -235.30174 -235.30174 2.3158769 3.9373673 3.161013 -0.15074946 -235.30174 0 1974300 -235.30175 -235.30175 -3.2268451 -0.57845529 -1.8427073 -7.2593728 -235.30175 0 1974400 -235.30186 -235.30186 -0.75515749 -1.5430976 -0.3231424 -0.39923247 -235.30186 0 1974500 -235.30186 -235.30186 1.136447 2.5060733 -0.1605122 1.0637798 -235.30186 0 1974600 -235.30187 -235.30187 -1.1233954 -1.2766983 -1.1488898 -0.94459811 -235.30187 0 1974700 -235.30187 -235.30187 -0.11786953 -0.1461582 -0.056293605 -0.1511568 -235.30187 0 1974800 -235.30187 -235.30187 -0.028531353 -0.014291488 -0.031320535 -0.039982036 -235.30187 0 1974900 -235.30187 -235.30187 -0.028787798 -0.021800041 -0.042625154 -0.021938199 -235.30187 0 1975000 -235.30187 -235.30187 -0.027775962 -0.040258928 -0.019624801 -0.023444157 -235.30187 0 1975100 -235.30187 -235.30187 -0.029223393 -0.022656221 -0.037033564 -0.027980394 -235.30187 0 1975200 -235.30187 -235.30187 -0.00040351172 8.7798726e-06 -0.00086071476 -0.00035860027 -235.30187 0 1975300 -235.30187 -235.30187 -0.0003464544 -0.00022479161 -0.00032114263 -0.00049342894 -235.30187 0 1975400 -235.30187 -235.30187 -0.00033539184 -0.00029133984 -0.00036013035 -0.00035470533 -235.30187 0 1975436 -235.30187 -235.30187 1.1020886e-06 3.1085492e-05 4.3128543e-05 -7.0907769e-05 -235.30187 0 Loop time of 0.833846 on 1 procs for 1840 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 = -235.299496279 -235.301867839 -235.301867839 Force two-norm initial, final = 0.470085 3.35948e-07 Force max component initial, final = 0.432744 1.51931e-07 Final line search alpha, max atom move = 1 1.51931e-07 Iterations, force evaluations = 1840 3679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42711 | 0.42711 | 0.42711 | 0.0 | 51.22 Neigh | 0.25798 | 0.25798 | 0.25798 | 0.0 | 30.94 Comm | 0.051545 | 0.051545 | 0.051545 | 0.0 | 6.18 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.04 Modify | 0.0015624 | 0.0015624 | 0.0015624 | 0.0 | 0.19 Other | | 0.09533 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 1264 Dangerous builds = 1108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1975436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975436 -235.29446 -235.29446 87.482417 92.429698 4.2013844 165.81617 -235.29446 0 1975500 -235.29585 -235.29585 7.6847433 2.1266415 3.5621305 17.365458 -235.29585 0 1975600 -235.2959 -235.2959 2.4422192 1.0390782 3.6130421 2.6745372 -235.2959 0 1975700 -235.2959 -235.2959 0.036140828 -0.1727773 -0.010913792 0.29211357 -235.2959 0 1975800 -235.2959 -235.2959 -0.0022871273 0.00059355232 -0.013798207 0.0063432727 -235.2959 0 1975900 -235.2959 -235.2959 0.013099768 0.007354233 0.025362038 0.0065830342 -235.2959 0 1975978 -235.2959 -235.2959 0.00081796878 -0.00013677064 -0.0025144153 0.0051050923 -235.2959 0 Loop time of 0.197652 on 1 procs for 542 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.294456488 -235.29590478 -235.29590478 Force two-norm initial, final = 0.415734 1.48565e-05 Force max component initial, final = 0.355433 1.09419e-05 Final line search alpha, max atom move = 1 1.09419e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12375 | 0.12375 | 0.12375 | 0.0 | 62.61 Neigh | 0.034674 | 0.034674 | 0.034674 | 0.0 | 17.54 Comm | 0.010978 | 0.010978 | 0.010978 | 0.0 | 5.55 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.04 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.23 Other | | 0.02771 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 164 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1975978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975978 -235.29529 -235.29529 2.3086777 -4.2430056 -0.59770642 11.766745 -235.29529 0 1976000 -235.2953 -235.2953 0.18041196 0.071207679 0.082174967 0.38785323 -235.2953 0 1976100 -235.2953 -235.2953 0.016623984 0.052046468 0.017561743 -0.019736259 -235.2953 0 1976200 -235.2953 -235.2953 0.035013501 0.035398968 0.016737702 0.052903833 -235.2953 0 1976300 -235.2953 -235.2953 0.021451608 0.0098194031 0.032902953 0.02163247 -235.2953 0 1976400 -235.2953 -235.2953 0.037632531 0.040391901 0.032809063 0.03969663 -235.2953 0 1976500 -235.2953 -235.2953 0.00031410206 0.00023285488 0.00036109003 0.00034836129 -235.2953 0 1976600 -235.2953 -235.2953 9.2331969e-07 1.166534e-06 8.8088406e-07 7.2254106e-07 -235.2953 0 1976700 -235.2953 -235.2953 2.8499139e-08 1.86036e-08 3.3354973e-08 3.3538845e-08 -235.2953 0 1976714 -235.2953 -235.2953 -1.8607053e-09 1.6937326e-08 1.4777117e-09 -2.3997153e-08 -235.2953 0 Loop time of 0.201115 on 1 procs for 736 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 = -235.295292764 -235.295301182 -235.295301182 Force two-norm initial, final = 0.0276726 6.59521e-11 Force max component initial, final = 0.0252267 5.14456e-11 Final line search alpha, max atom move = 1 5.14456e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15184 | 0.15184 | 0.15184 | 0.0 | 75.50 Neigh | 0.0049174 | 0.0049174 | 0.0049174 | 0.0 | 2.45 Comm | 0.010167 | 0.010167 | 0.010167 | 0.0 | 5.06 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.07 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.29 Other | | 0.03349 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1976714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976714 -235.29587 -235.29587 -1.9178108 4.3349217 0.65488827 -10.743242 -235.29587 0 1976800 -235.29587 -235.29587 -0.31620663 -0.094927837 -0.38406838 -0.46962368 -235.29587 0 1976900 -235.29587 -235.29587 -0.040063034 -0.041397755 -0.0065502706 -0.072241077 -235.29587 0 1977000 -235.29587 -235.29587 -0.058035329 -0.052119381 -0.024372646 -0.09761396 -235.29587 0 1977100 -235.29587 -235.29587 0.02079003 0.024339462 0.016812713 0.021217915 -235.29587 0 1977200 -235.29587 -235.29587 0.0017920275 0.005752696 -0.0032491264 0.002872513 -235.29587 0 1977300 -235.29587 -235.29587 0.00020772859 0.00099423612 -0.00062430817 0.00025325781 -235.29587 0 1977400 -235.29587 -235.29587 8.8573481e-05 0.00010245681 6.5712759e-05 9.7550876e-05 -235.29587 0 1977500 -235.29587 -235.29587 -4.5826871e-05 4.0134642e-06 -6.0278923e-05 -8.1215154e-05 -235.29587 0 1977515 -235.29587 -235.29587 -7.2177606e-08 -1.7242223e-06 -8.0446154e-07 2.312151e-06 -235.29587 0 Loop time of 0.212712 on 1 procs for 801 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.295867387 -235.295874653 -235.295874653 Force two-norm initial, final = 0.0256321 1.10171e-08 Force max component initial, final = 0.0230325 4.95721e-09 Final line search alpha, max atom move = 1 4.95721e-09 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16203 | 0.16203 | 0.16203 | 0.0 | 76.17 Neigh | 0.0017364 | 0.0017364 | 0.0017364 | 0.0 | 0.82 Comm | 0.010501 | 0.010501 | 0.010501 | 0.0 | 4.94 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.06 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.30 Other | | 0.03767 | | | 17.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 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 : 1977515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977515 -235.30041 -235.30041 -65.124441 -65.969368 0.071363678 -129.47532 -235.30041 0 1977600 -235.30108 -235.30108 10.802463 18.486617 15.389179 -1.4684074 -235.30108 0 1977700 -235.30132 -235.30132 -13.319428 -11.521286 -12.241129 -16.195868 -235.30132 0 1977800 -235.30139 -235.30139 -4.1536012 -9.464039 -7.0350615 4.038297 -235.30139 0 1977900 -235.30143 -235.30143 2.4970241 4.4743239 3.5938624 -0.57711404 -235.30143 0 1978000 -235.30144 -235.30144 -4.1922409 -3.4320357 -3.770219 -5.374468 -235.30144 0 1978100 -235.30146 -235.30146 -1.526426 -3.7707477 -2.7325129 1.9239825 -235.30146 0 1978200 -235.30146 -235.30146 2.6756641 3.6053366 3.1817447 1.2399109 -235.30146 0 1978300 -235.30152 -235.30152 0.97793282 1.574059 1.3051589 0.054580509 -235.30152 0 1978400 -235.30153 -235.30153 0.034096377 0.0060727028 -0.21075912 0.30697555 -235.30153 0 1978500 -235.30153 -235.30153 0.24615149 0.21540205 0.25535759 0.26769483 -235.30153 0 1978600 -235.30153 -235.30153 0.00080265411 0.0048378278 0.0075766259 -0.010006491 -235.30153 0 1978700 -235.30153 -235.30153 0.0014552649 0.011130943 -0.011875846 0.0051106978 -235.30153 0 1978758 -235.30153 -235.30153 -0.00015044983 0.0040252706 -0.0011991159 -0.0032775042 -235.30153 0 Loop time of 0.675331 on 1 procs for 1243 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.300414756 -235.301526044 -235.301526044 Force two-norm initial, final = 0.318639 1.24869e-05 Force max component initial, final = 0.277582 8.6319e-06 Final line search alpha, max atom move = 1 8.6319e-06 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30652 | 0.30652 | 0.30652 | 0.0 | 45.39 Neigh | 0.25807 | 0.25807 | 0.25807 | 0.0 | 38.21 Comm | 0.043363 | 0.043363 | 0.043363 | 0.0 | 6.42 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.16 Other | | 0.06609 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1266 Dangerous builds = 1129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978758 -235.32066 -235.32066 -96.864223 -81.50621 -3.4664429 -205.62002 -235.32066 0 1978800 -235.32174 -235.32174 -23.473902 -2.3753016 -12.445853 -55.60055 -235.32174 0 1978900 -235.32264 -235.32264 16.368914 4.5345328 10.640472 33.931738 -235.32264 0 1979000 -235.32289 -235.32289 -15.206525 -20.381526 -17.507126 -7.7309239 -235.32289 0 1979100 -235.32298 -235.32298 -4.3024188 -0.30094915 -2.3758197 -10.230487 -235.32298 0 1979200 -235.32302 -235.32302 4.3509632 1.05743 2.7952046 9.2002548 -235.32302 0 1979300 -235.32305 -235.32305 -5.9374706 -7.9392246 -6.8215027 -3.0516845 -235.32305 0 1979400 -235.32307 -235.32307 -2.3186914 -0.049485301 -1.2490657 -5.6575233 -235.32307 0 1979500 -235.32311 -235.32311 1.0205878 0.40567124 0.73375048 1.9223416 -235.32311 0 1979600 -235.32319 -235.32319 -0.19241802 0.40241736 -0.22169598 -0.75797543 -235.32319 0 1979700 -235.3232 -235.3232 -0.51301636 -0.3991797 -0.61569928 -0.52417009 -235.3232 0 1979800 -235.3232 -235.3232 -0.093079281 -0.096754752 -0.054586026 -0.12789706 -235.3232 0 1979900 -235.3232 -235.3232 0.018523838 0.026131821 0.0090706455 0.020369046 -235.3232 0 1980000 -235.3232 -235.3232 0.024706329 0.032484724 0.020947468 0.020686796 -235.3232 0 1980100 -235.3232 -235.3232 0.0032751218 0.008358671 0.0043288912 -0.002862197 -235.3232 0 1980200 -235.3232 -235.3232 0.0015169928 0.002999455 0.0021321418 -0.00058061831 -235.3232 0 1980300 -235.3232 -235.3232 0.0001142881 0.00013944538 4.9587083e-06 0.00019846021 -235.3232 0 1980400 -235.3232 -235.3232 -1.7378556e-08 -2.1839421e-07 -3.2183831e-08 1.9844237e-07 -235.3232 0 1980500 -235.3232 -235.3232 3.4328617e-09 -1.8902452e-08 1.6012918e-08 1.3188119e-08 -235.3232 0 1980515 -235.3232 -235.3232 2.0372632e-09 9.2567403e-10 -3.8482752e-09 9.0343906e-09 -235.3232 0 Loop time of 1.17816 on 1 procs for 1757 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.320655229 -235.323200013 -235.323200013 Force two-norm initial, final = 0.485986 2.47121e-11 Force max component initial, final = 0.440757 1.93694e-11 Final line search alpha, max atom move = 1 1.93694e-11 Iterations, force evaluations = 1757 3513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56466 | 0.56466 | 0.56466 | 0.0 | 47.93 Neigh | 0.45148 | 0.45148 | 0.45148 | 0.0 | 38.32 Comm | 0.055881 | 0.055881 | 0.055881 | 0.0 | 4.74 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.03 Modify | 0.0017407 | 0.0017407 | 0.0017407 | 0.0 | 0.15 Other | | 0.1041 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1322 Dangerous builds = 1170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1980515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980515 -235.35411 -235.35411 -46.537466 9.7360652 -8.1263814 -141.22208 -235.35411 0 1980600 -235.35506 -235.35506 -7.6716047 -10.228664 -8.8921436 -3.8940066 -235.35506 0 1980700 -235.35508 -235.35508 -2.5959881 -0.22471003 -1.3603347 -6.2029197 -235.35508 0 1980800 -235.3551 -235.3551 2.8861583 1.2628576 2.0287324 5.366885 -235.3551 0 1980900 -235.35511 -235.35511 -3.0483473 -4.1479951 -3.5749973 -1.4220494 -235.35511 0 1981000 -235.35512 -235.35512 -0.86258556 0.84249617 0.010933666 -3.4411865 -235.35512 0 1981100 -235.35515 -235.35515 -0.69003525 -3.9548729 -1.4870654 3.3718326 -235.35515 0 1981200 -235.35516 -235.35516 0.14308638 0.58286476 0.080503448 -0.23410907 -235.35516 0 1981300 -235.35516 -235.35516 -0.052062108 -0.065681841 0.043043767 -0.13354825 -235.35516 0 1981400 -235.35516 -235.35516 -0.067395547 -0.1738821 -0.0009772534 -0.027327288 -235.35516 0 1981500 -235.35516 -235.35516 -0.019575414 -0.015106174 -0.0130269 -0.030593167 -235.35516 0 1981534 -235.35516 -235.35516 -0.015791844 -0.0057771097 -0.034120423 -0.0074780001 -235.35516 0 Loop time of 0.572089 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.354107794 -235.355163282 -235.355163282 Force two-norm initial, final = 0.313074 8.55257e-05 Force max component initial, final = 0.30265 7.31048e-05 Final line search alpha, max atom move = 1 7.31048e-05 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25653 | 0.25653 | 0.25653 | 0.0 | 44.84 Neigh | 0.21756 | 0.21756 | 0.21756 | 0.0 | 38.03 Comm | 0.037005 | 0.037005 | 0.037005 | 0.0 | 6.47 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.17 Other | | 0.05985 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 978 Dangerous builds = 866 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1981534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981534 -235.38583 -235.38583 -24.215401 53.189747 -32.057532 -93.778418 -235.38583 0 1981600 -235.38613 -235.38613 -15.474782 -13.479923 -14.054226 -18.890198 -235.38613 0 1981700 -235.38621 -235.38621 -3.2874711 -7.6308823 -5.9397064 3.7081755 -235.38621 0 1981800 -235.38623 -235.38623 2.2362056 3.5638312 3.0278944 0.11689112 -235.38623 0 1981900 -235.38625 -235.38625 -2.7845103 -3.3719486 -3.1145566 -1.8670257 -235.38625 0 1982000 -235.38626 -235.38626 -1.4923131 -1.3429836 0.012245075 -3.146201 -235.38626 0 1982100 -235.38626 -235.38626 -0.019328543 -0.052379232 -0.092882634 0.087276239 -235.38626 0 1982200 -235.38626 -235.38626 0.082548967 0.075490381 0.087319137 0.084837384 -235.38626 0 1982300 -235.38626 -235.38626 0.0049040587 -0.0064144756 0.023094333 -0.0019676817 -235.38626 0 1982400 -235.38626 -235.38626 0.0027313205 -0.00027472251 0.0045106164 0.0039580676 -235.38626 0 1982500 -235.38626 -235.38626 0.019172242 0.03383594 0.012536933 0.011143853 -235.38626 0 1982600 -235.38626 -235.38626 -0.00022898897 -0.0037151983 0.005299402 -0.0022711706 -235.38626 0 1982639 -235.38626 -235.38626 -0.00041366688 -0.00038980183 -0.00068280862 -0.0001683902 -235.38626 0 Loop time of 0.805277 on 1 procs for 1105 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.385829094 -235.38626455 -235.38626455 Force two-norm initial, final = 0.245722 1.76862e-06 Force max component initial, final = 0.200957 1.46343e-06 Final line search alpha, max atom move = 1 1.46343e-06 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41052 | 0.41052 | 0.41052 | 0.0 | 50.98 Neigh | 0.18425 | 0.18425 | 0.18425 | 0.0 | 22.88 Comm | 0.074814 | 0.074814 | 0.074814 | 0.0 | 9.29 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.013361 | 0.013361 | 0.013361 | 0.0 | 1.66 Other | | 0.1221 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 642 Dangerous builds = 566 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1982639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982639 -235.40948 -235.40948 -39.410444 41.870381 -62.66547 -97.436243 -235.40948 0 1982700 -235.40972 -235.40972 -9.0459922 -2.6664164 -4.0937018 -20.377858 -235.40972 0 1982800 -235.4098 -235.4098 5.2684504 2.8154758 3.3557653 9.63411 -235.4098 0 1982900 -235.40982 -235.40982 -4.2924161 -5.4023336 -5.1035468 -2.3713678 -235.40982 0 1983000 -235.40984 -235.40984 -9.5700966 -6.8907167 -7.4646293 -14.354944 -235.40984 0 1983100 -235.40986 -235.40986 0.66882111 0.39016902 1.197339 0.41895533 -235.40986 0 1983200 -235.40986 -235.40986 1.213852 1.0144437 1.3613971 1.2657151 -235.40986 0 1983300 -235.40986 -235.40986 0.11068954 0.0024113481 -0.034344361 0.36400164 -235.40986 0 1983400 -235.40986 -235.40986 0.00025950603 0.0054450216 -0.0015238747 -0.0031426288 -235.40986 0 1983500 -235.40986 -235.40986 -0.023554798 -0.028578161 -0.029700097 -0.012386136 -235.40986 0 1983580 -235.40986 -235.40986 -0.0051987409 -0.0034739289 -0.0028104937 -0.0093118002 -235.40986 0 Loop time of 0.6052 on 1 procs for 941 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.409475312 -235.409862479 -235.409862479 Force two-norm initial, final = 0.267245 2.74866e-05 Force max component initial, final = 0.208788 1.99567e-05 Final line search alpha, max atom move = 1 1.99567e-05 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30305 | 0.30305 | 0.30305 | 0.0 | 50.07 Neigh | 0.18108 | 0.18108 | 0.18108 | 0.0 | 29.92 Comm | 0.043321 | 0.043321 | 0.043321 | 0.0 | 7.16 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.17 Other | | 0.07658 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 660 Dangerous builds = 589 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983580 -235.42377 -235.42377 -75.145155 -1.5591044 -84.550687 -139.32567 -235.42377 0 1983600 -235.42398 -235.42398 -30.183028 -38.156514 -36.585005 -15.807565 -235.42398 0 1983700 -235.42431 -235.42431 -8.4986602 -3.5714649 -4.0733812 -17.851134 -235.42431 0 1983800 -235.42438 -235.42438 5.7080447 4.0866534 4.2484135 8.7890674 -235.42438 0 1983900 -235.42445 -235.42445 0.25628058 0.59490883 0.50386373 -0.32993081 -235.42445 0 1984000 -235.42447 -235.42447 -0.28358799 -0.1639102 -0.35688092 -0.32997284 -235.42447 0 1984100 -235.42447 -235.42447 0.073058087 0.15720693 0.21388282 -0.15191549 -235.42447 0 1984200 -235.42447 -235.42447 -0.06744032 -0.12290997 -0.025211507 -0.054199484 -235.42447 0 1984300 -235.42447 -235.42447 -0.0012342283 -0.0027734589 -0.002697423 0.001768197 -235.42447 0 1984343 -235.42447 -235.42447 -0.004823087 -0.0035862105 -0.003823607 -0.0070594434 -235.42447 0 Loop time of 0.574373 on 1 procs for 763 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.42376577 -235.42447481 -235.42447481 Force two-norm initial, final = 0.353598 2.46725e-05 Force max component initial, final = 0.29853 1.5128e-05 Final line search alpha, max atom move = 1 1.5128e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24905 | 0.24905 | 0.24905 | 0.0 | 43.36 Neigh | 0.25534 | 0.25534 | 0.25534 | 0.0 | 44.45 Comm | 0.025743 | 0.025743 | 0.025743 | 0.0 | 4.48 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.13 Other | | 0.04334 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 640 Dangerous builds = 602 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1984343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984343 -235.43092 -235.43092 -118.61168 -50.30786 -104.17231 -201.35489 -235.43092 0 1984400 -235.43221 -235.43221 -16.709018 -21.270522 -21.093218 -7.7633128 -235.43221 0 1984500 -235.43255 -235.43255 6.0185618 4.67006 7.6731778 5.7124478 -235.43255 0 1984600 -235.43258 -235.43258 0.32038784 -0.016714367 2.0899269 -1.112049 -235.43258 0 1984700 -235.43258 -235.43258 0.0032335025 -0.015990729 0.05795156 -0.032260323 -235.43258 0 1984800 -235.43258 -235.43258 -0.014193814 -0.045165159 -0.04316364 0.045747356 -235.43258 0 1984900 -235.43258 -235.43258 -0.00075096901 -0.0071130025 -0.0007701932 0.0056302887 -235.43258 0 1984978 -235.43258 -235.43258 -0.0046209226 -0.0048200722 -0.0048517067 -0.0041909889 -235.43258 0 Loop time of 0.281162 on 1 procs for 635 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 = -235.430918119 -235.432578807 -235.432578807 Force two-norm initial, final = 0.504042 1.75255e-05 Force max component initial, final = 0.43138 1.03929e-05 Final line search alpha, max atom move = 1 1.03929e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1647 | 0.1647 | 0.1647 | 0.0 | 58.58 Neigh | 0.061754 | 0.061754 | 0.061754 | 0.0 | 21.96 Comm | 0.016028 | 0.016028 | 0.016028 | 0.0 | 5.70 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.04 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.22 Other | | 0.03796 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 294 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1984978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984978 -235.43543 -235.43543 -139.01466 -71.978018 -110.64504 -234.42091 -235.43543 0 1985000 -235.43611 -235.43611 -19.076236 -39.685678 -40.29165 22.748619 -235.43611 0 1985100 -235.4378 -235.4378 -3.8883647 -10.888977 8.5226278 -9.2987453 -235.4378 0 1985200 -235.43789 -235.43789 -0.68226223 -0.27579694 -0.28405222 -1.4869375 -235.43789 0 1985300 -235.4379 -235.4379 -0.27336331 -2.587718 -0.82747334 2.5951014 -235.4379 0 1985400 -235.43791 -235.43791 0.10850726 0.06471891 0.064743099 0.19605977 -235.43791 0 1985500 -235.43791 -235.43791 0.16397031 0.1083459 0.28065553 0.10290949 -235.43791 0 1985600 -235.43791 -235.43791 0.042247754 0.083383324 0.046984414 -0.0036244771 -235.43791 0 1985700 -235.43791 -235.43791 0.013899007 -0.0026296595 -6.6209291e-05 0.04439289 -235.43791 0 1985800 -235.43791 -235.43791 0.048260497 0.073555024 -0.048551568 0.11977804 -235.43791 0 1985900 -235.43791 -235.43791 0.026087232 0.04133234 0.0074349183 0.029494439 -235.43791 0 1986000 -235.43791 -235.43791 0.013738205 0.035150048 -0.019072127 0.025136695 -235.43791 0 1986100 -235.43791 -235.43791 0.024068339 0.02272279 0.027876236 0.021605992 -235.43791 0 1986200 -235.43791 -235.43791 0.0079872242 0.0031352595 0.011366753 0.0094596604 -235.43791 0 1986300 -235.43791 -235.43791 0.0058524 0.0061727967 0.0063961318 0.0049882714 -235.43791 0 1986400 -235.43791 -235.43791 -0.00061843263 0.015111801 0.0044431623 -0.021410261 -235.43791 0 1986500 -235.43791 -235.43791 0.00012012842 0.00024987018 6.9110734e-05 4.1404329e-05 -235.43791 0 1986545 -235.43791 -235.43791 0.00014185506 9.8151281e-05 0.00024684278 8.0571104e-05 -235.43791 0 Loop time of 0.542884 on 1 procs for 1567 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 = -235.435433162 -235.437909277 -235.437909277 Force two-norm initial, final = 0.584432 5.95019e-07 Force max component initial, final = 0.502107 5.28587e-07 Final line search alpha, max atom move = 1 5.28587e-07 Iterations, force evaluations = 1567 3134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36822 | 0.36822 | 0.36822 | 0.0 | 67.83 Neigh | 0.061081 | 0.061081 | 0.061081 | 0.0 | 11.25 Comm | 0.028964 | 0.028964 | 0.028964 | 0.0 | 5.34 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.05 Modify | 0.0014713 | 0.0014713 | 0.0014713 | 0.0 | 0.27 Other | | 0.08287 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 296 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1986545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986545 -235.43581 -235.43581 -102.61735 -46.23612 -105.98043 -155.63551 -235.43581 0 1986600 -235.43653 -235.43653 -6.421354 -5.7572509 -5.4994412 -8.0073698 -235.43653 0 1986700 -235.43656 -235.43656 -2.0916511 -4.1109282 -5.0522811 2.8882558 -235.43656 0 1986800 -235.43658 -235.43658 2.2253068 3.3021671 3.8105354 -0.43678206 -235.43658 0 1986900 -235.43659 -235.43659 -3.6624648 -3.1696352 -2.96252 -4.8552392 -235.43659 0 1987000 -235.4366 -235.4366 -1.3411449 -2.6075104 -3.2030792 1.7871549 -235.4366 0 1987100 -235.43661 -235.43661 2.7045775 3.2457107 3.511733 1.3562888 -235.43661 0 1987200 -235.43664 -235.43664 1.1643427 2.8945338 3.7025579 -3.1040637 -235.43664 0 1987300 -235.43666 -235.43666 -0.42820971 0.91429105 -0.012588315 -2.1863319 -235.43666 0 1987400 -235.43667 -235.43667 -0.16148491 -0.24020055 -0.11773621 -0.12651796 -235.43667 0 1987500 -235.43667 -235.43667 -0.23840098 -0.17955767 -0.33654922 -0.19909606 -235.43667 0 1987600 -235.43667 -235.43667 0.0070340769 0.0060934655 0.0064445153 0.0085642497 -235.43667 0 1987658 -235.43667 -235.43667 0.0028980781 -0.0032743461 0.005906725 0.0060618554 -235.43667 0 Loop time of 0.648541 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.435813169 -235.436671394 -235.436671394 Force two-norm initial, final = 0.419445 2.16905e-05 Force max component initial, final = 0.333267 1.2981e-05 Final line search alpha, max atom move = 1 1.2981e-05 Iterations, force evaluations = 1113 2225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29136 | 0.29136 | 0.29136 | 0.0 | 44.93 Neigh | 0.24592 | 0.24592 | 0.24592 | 0.0 | 37.92 Comm | 0.042315 | 0.042315 | 0.042315 | 0.0 | 6.52 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.16 Other | | 0.06769 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1140 Dangerous builds = 1014 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1987658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987658 -235.42027 -235.42027 -32.998135 -8.3636215 -83.928467 -6.7023149 -235.42027 0 1987700 -235.42031 -235.42031 -1.0731037 -3.1521159 -4.0613174 3.9941224 -235.42031 0 1987800 -235.42033 -235.42033 3.5414766 3.8630815 4.2352369 2.5261113 -235.42033 0 1987900 -235.42033 -235.42033 -0.18702285 0.31575362 -0.51391543 -0.36290673 -235.42033 0 1988000 -235.42033 -235.42033 -0.11405901 -0.21672796 0.039041035 -0.1644901 -235.42033 0 1988100 -235.42033 -235.42033 -0.080682115 -0.074302068 0.020031024 -0.1877753 -235.42033 0 1988200 -235.42033 -235.42033 -0.01280739 -0.019341035 -7.3633939e-05 -0.019007501 -235.42033 0 1988300 -235.42033 -235.42033 -0.013106003 -0.024582649 -0.014934568 0.00019920929 -235.42033 0 1988400 -235.42033 -235.42033 -0.00039911387 0.0090843712 0.0035411762 -0.013822889 -235.42033 0 1988500 -235.42033 -235.42033 -0.002795329 -0.002463299 -0.0027075 -0.0032151881 -235.42033 0 1988563 -235.42033 -235.42033 -8.6899637e-05 -0.00012703892 -9.7130671e-05 -3.6529314e-05 -235.42033 0 Loop time of 0.346493 on 1 procs for 905 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.420266438 -235.42032923 -235.42032923 Force two-norm initial, final = 0.181667 3.57175e-07 Force max component initial, final = 0.179685 2.7191e-07 Final line search alpha, max atom move = 1 2.7191e-07 Iterations, force evaluations = 905 1809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22327 | 0.22327 | 0.22327 | 0.0 | 64.44 Neigh | 0.051642 | 0.051642 | 0.051642 | 0.0 | 14.90 Comm | 0.019312 | 0.019312 | 0.019312 | 0.0 | 5.57 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.05 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.23 Other | | 0.05128 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 246 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1988563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988563 -235.38627 -235.38627 48.041907 27.276224 -40.507807 157.3573 -235.38627 0 1988600 -235.38744 -235.38744 -26.493292 -29.956815 -35.971901 -13.551159 -235.38744 0 1988700 -235.38764 -235.38764 -4.8091653 -2.7869765 0.20952136 -11.850041 -235.38764 0 1988800 -235.3877 -235.3877 4.1215297 2.5652669 0.33329882 9.4660233 -235.3877 0 1988900 -235.38773 -235.38773 -5.4784552 -6.1688734 -7.3260859 -2.9404062 -235.38773 0 1989000 -235.38774 -235.38774 -1.8670102 -1.0400161 0.13774805 -4.6987627 -235.38774 0 1989100 -235.38775 -235.38775 2.7332625 2.128342 1.2978318 4.7736136 -235.38775 0 1989200 -235.38776 -235.38776 -2.5040164 -2.9062301 -3.5579863 -1.0478329 -235.38776 0 1989300 -235.38777 -235.38777 -19.938489 -18.567529 -16.869903 -24.378034 -235.38777 0 1989400 -235.38782 -235.38782 -1.2963664 -3.1827807 0.094373759 -0.80069229 -235.38782 0 1989500 -235.38782 -235.38782 -0.048694756 0.1439703 -0.038756631 -0.25129793 -235.38782 0 1989600 -235.38782 -235.38782 -0.012006089 -0.012538677 -0.034931552 0.011451964 -235.38782 0 1989700 -235.38782 -235.38782 -0.0018296023 -0.0027394202 -0.0015186321 -0.0012307545 -235.38782 0 1989800 -235.38782 -235.38782 -0.00042533347 0.00030622862 -0.0020691546 0.00048692556 -235.38782 0 1989900 -235.38782 -235.38782 -6.065712e-05 -4.8140952e-05 -0.00012310001 -1.0730398e-05 -235.38782 0 1990000 -235.38782 -235.38782 2.4078945e-06 -3.4836527e-06 8.1142731e-06 2.5930632e-06 -235.38782 0 1990046 -235.38782 -235.38782 6.9278573e-07 1.9782075e-06 -2.65145e-07 3.6529464e-07 -235.38782 0 Loop time of 0.850634 on 1 procs for 1483 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.386269642 -235.387820216 -235.387820216 Force two-norm initial, final = 0.363664 4.35211e-09 Force max component initial, final = 0.336865 4.23538e-09 Final line search alpha, max atom move = 1 4.23538e-09 Iterations, force evaluations = 1483 2965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41477 | 0.41477 | 0.41477 | 0.0 | 48.76 Neigh | 0.28272 | 0.28272 | 0.28272 | 0.0 | 33.24 Comm | 0.051112 | 0.051112 | 0.051112 | 0.0 | 6.01 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.03 Modify | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 0.16 Other | | 0.1004 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1285 Dangerous builds = 1144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1990046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990046 -235.3431 -235.3431 153.61118 77.882092 44.118256 338.83319 -235.3431 0 1990100 -235.34743 -235.34743 -40.842572 -46.078883 -55.254512 -21.19432 -235.34743 0 1990200 -235.34807 -235.34807 -8.9495091 -4.9898894 0.5736977 -22.432336 -235.34807 0 1990300 -235.34833 -235.34833 9.3607588 5.7502932 0.87206728 21.459916 -235.34833 0 1990400 -235.34848 -235.34848 -25.5714 -29.882844 -36.604969 -10.226386 -235.34848 0 1990500 -235.34858 -235.34858 -4.0550453 -2.2438251 0.1197154 -10.041026 -235.34858 0 1990600 -235.34864 -235.34864 5.0339912 3.0550817 0.47570082 11.571191 -235.34864 0 1990700 -235.34868 -235.34868 -8.3596354 -9.4775137 -11.251237 -4.3501553 -235.34868 0 1990800 -235.34896 -235.34896 -13.313978 -14.940135 -17.688079 -7.3137222 -235.34896 0 1990900 -235.34907 -235.34907 -0.37280639 -0.74336246 -1.6010505 1.2259937 -235.34907 0 1991000 -235.34907 -235.34907 -0.1085631 -0.52651023 -0.25468626 0.45550719 -235.34907 0 1991100 -235.34907 -235.34907 -0.0046073027 -0.021241873 -0.00056438623 0.0079843514 -235.34907 0 1991200 -235.34907 -235.34907 0.0054163706 0.018467789 0.0052754418 -0.007494119 -235.34907 0 1991243 -235.34907 -235.34907 -0.0073364874 -0.0016312869 -0.0089361275 -0.011442048 -235.34907 0 Loop time of 0.659868 on 1 procs for 1197 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 = -235.343104222 -235.349073458 -235.349073458 Force two-norm initial, final = 0.767197 3.29004e-05 Force max component initial, final = 0.725423 2.44865e-05 Final line search alpha, max atom move = 1 2.44865e-05 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27487 | 0.27487 | 0.27487 | 0.0 | 41.66 Neigh | 0.27108 | 0.27108 | 0.27108 | 0.0 | 41.08 Comm | 0.043471 | 0.043471 | 0.043471 | 0.0 | 6.59 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.03 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.15 Other | | 0.06922 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1347 Dangerous builds = 1192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1991243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991243 -235.30837 -235.30837 238.60554 120.18315 149.45191 446.18156 -235.30837 0 1991300 -235.31531 -235.31531 -8.9842499 -4.2417184 -0.32901355 -22.382018 -235.31531 0 1991400 -235.31558 -235.31558 10.46779 5.9693312 1.9401652 23.493873 -235.31558 0 1991500 -235.31576 -235.31576 -15.784289 -18.327965 -20.950941 -8.0739593 -235.31576 0 1991600 -235.31591 -235.31591 -2.7343676 -2.9745135 -3.3139976 -1.9145917 -235.31591 0 1991700 -235.3163 -235.3163 -6.6141906 -6.1257661 -5.8025657 -7.9142401 -235.3163 0 1991800 -235.31632 -235.31632 -2.8770385 -4.8139157 -6.5820055 2.7648059 -235.31632 0 1991900 -235.31634 -235.31634 2.4691296 3.3527316 4.1834735 -0.1288163 -235.31634 0 1992000 -235.31636 -235.31636 -4.5453866 -4.1400515 -3.8575351 -5.6385731 -235.31636 0 1992100 -235.31638 -235.31638 -1.9178614 -3.319516 -4.6015816 2.1675134 -235.31638 0 1992200 -235.31639 -235.31639 2.2528593 3.0012167 3.706652 0.050709375 -235.31639 0 1992300 -235.3164 -235.3164 -3.8032772 -3.4210173 -3.1472388 -4.8415754 -235.3164 0 1992400 -235.31641 -235.31641 -1.6971486 -2.9500978 -4.0959869 1.9546387 -235.31641 0 1992500 -235.31642 -235.31642 2.3413039 2.9734653 3.5759395 0.47450678 -235.31642 0 1992600 -235.31643 -235.31643 -3.2146554 -2.8397062 -2.5628992 -4.2413609 -235.31643 0 1992700 -235.31644 -235.31644 -1.4920577 -2.6334223 -3.675453 1.8327023 -235.31644 0 1992800 -235.31645 -235.31645 2.515338 3.0653936 3.5971449 0.88347563 -235.31645 0 1992900 -235.31646 -235.31646 -2.9449446 -2.5324728 -2.218096 -4.0842649 -235.31646 0 1993000 -235.31647 -235.31647 -1.4073996 -2.4434113 -3.3891794 1.6103918 -235.31647 0 1993100 -235.31647 -235.31647 2.7229465 3.1898743 3.6508596 1.3281056 -235.31647 0 1993200 -235.31648 -235.31648 -2.8105886 -2.3200004 -1.934321 -4.1774443 -235.31648 0 1993300 -235.31649 -235.31649 -1.3606481 -2.2976309 -3.1537228 1.3694093 -235.31649 0 1993400 -235.31665 -235.31665 -3.5392671 -3.740834 -4.0034151 -2.8735522 -235.31665 0 1993500 -235.31666 -235.31666 0.62555197 -0.70130663 -0.8078791 3.3858416 -235.31666 0 1993600 -235.31667 -235.31667 0.81057497 1.7563313 0.08569008 0.58970352 -235.31667 0 1993700 -235.31667 -235.31667 0.17958041 0.29604081 -0.0050868015 0.24778722 -235.31667 0 1993800 -235.31667 -235.31667 -0.021121182 0.0028973922 -0.017666935 -0.048594004 -235.31667 0 1993900 -235.31667 -235.31667 -0.042159896 -0.01818902 -0.10662776 -0.0016629142 -235.31667 0 1994000 -235.31667 -235.31667 -0.023531215 -0.038467531 -0.02844704 -0.0036790749 -235.31667 0 1994100 -235.31667 -235.31667 -0.032672531 -0.058298771 -0.0187267 -0.02099212 -235.31667 0 1994200 -235.31667 -235.31667 -0.04272387 -0.026156148 -0.044086896 -0.057928566 -235.31667 0 1994300 -235.31667 -235.31667 -0.0089100237 -0.0084335871 -0.010376815 -0.0079196692 -235.31667 0 1994400 -235.31667 -235.31667 -0.0049711597 -0.0066171421 -0.0063686187 -0.0019277182 -235.31667 0 1994500 -235.31667 -235.31667 0.0019796579 0.001962187 -0.00032294928 0.0042997359 -235.31667 0 1994575 -235.31667 -235.31667 -0.00020444192 -0.00090847397 -6.1961527e-05 0.00035710973 -235.31667 0 Loop time of 1.95707 on 1 procs for 3332 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.308372724 -235.316671124 -235.316671124 Force two-norm initial, final = 1.05592 4.24693e-06 Force max component initial, final = 0.955617 1.94769e-06 Final line search alpha, max atom move = 1 1.94769e-06 Iterations, force evaluations = 3332 6664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91641 | 0.91641 | 0.91641 | 0.0 | 46.83 Neigh | 0.73246 | 0.73246 | 0.73246 | 0.0 | 37.43 Comm | 0.12174 | 0.12174 | 0.12174 | 0.0 | 6.22 Output | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.03 Modify | 0.0029552 | 0.0029552 | 0.0029552 | 0.0 | 0.15 Other | | 0.1829 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 3635 Dangerous builds = 3247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1994575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994575 -235.28449 -235.28449 245.46397 125.26177 181.42333 429.7068 -235.28449 0 1994600 -235.2902 -235.2902 -9.6842563 -8.5323421 -23.891079 3.3706523 -235.2902 0 1994700 -235.29026 -235.29026 -2.4948316 -0.98831626 -0.39014883 -6.1060297 -235.29026 0 1994800 -235.29028 -235.29028 3.1118857 1.9443169 1.4878816 5.9034586 -235.29028 0 1994900 -235.29029 -235.29029 -4.3100455 -5.1169993 -5.4948508 -2.3182862 -235.29029 0 1995000 -235.2903 -235.2903 -1.755759 -0.52591807 -0.034572935 -4.7067859 -235.2903 0 1995100 -235.29031 -235.29031 2.8331725 1.8240743 1.4326941 5.2427489 -235.29031 0 1995200 -235.29032 -235.29032 -3.5291077 -4.2625773 -4.6011761 -1.7235696 -235.29032 0 1995300 -235.29033 -235.29033 -1.371889 -0.2505948 0.19891746 -4.0639896 -235.29033 0 1995400 -235.29034 -235.29034 2.6811057 1.7861318 1.4415552 4.8156302 -235.29034 0 1995500 -235.29035 -235.29035 -2.869388 -3.5357204 -3.839577 -1.2328667 -235.29035 0 1995600 -235.29036 -235.29036 -1.0634445 0.028673977 0.46850396 -3.6875114 -235.29036 0 1995700 -235.29048 -235.29048 -21.963701 -27.865023 -30.499293 -7.5267867 -235.29048 0 1995800 -235.29053 -235.29053 -0.16710586 -0.33058095 -0.41241651 0.24167987 -235.29053 0 1995900 -235.29053 -235.29053 -0.44678133 -0.42530152 -0.30362602 -0.61141645 -235.29053 0 1996000 -235.29053 -235.29053 0.090220897 -0.010598727 0.11222709 0.16903433 -235.29053 0 1996100 -235.29053 -235.29053 0.0071885574 0.012399825 0.00031700564 0.0088488419 -235.29053 0 1996149 -235.29053 -235.29053 -0.0025896231 -0.0036785794 -0.0011417485 -0.0029485414 -235.29053 0 Loop time of 0.898739 on 1 procs for 1574 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.284493221 -235.290534139 -235.290534139 Force two-norm initial, final = 1.04733 1.10813e-05 Force max component initial, final = 0.920852 7.89019e-06 Final line search alpha, max atom move = 1 7.89019e-06 Iterations, force evaluations = 1574 3148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3776 | 0.3776 | 0.3776 | 0.0 | 42.01 Neigh | 0.373 | 0.373 | 0.373 | 0.0 | 41.50 Comm | 0.060239 | 0.060239 | 0.060239 | 0.0 | 6.70 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.03 Modify | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.15 Other | | 0.08624 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1913 Dangerous builds = 1696 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1996149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996149 -235.26066 -235.26066 201.18364 103.7073 154.76753 345.07609 -235.26066 0 1996200 -235.26286 -235.26286 -15.627645 -14.32684 -14.193736 -18.36236 -235.26286 0 1996300 -235.26298 -235.26298 -5.3814771 -10.536933 -11.464268 5.8567691 -235.26298 0 1996400 -235.26305 -235.26305 4.1155384 6.4033355 6.8121368 -0.86885703 -235.26305 0 1996500 -235.2631 -235.2631 -4.4980525 -6.3113673 -6.6509 -0.53189014 -235.2631 0 1996600 -235.26334 -235.26334 -3.2179289 0.053410874 0.57859521 -10.285793 -235.26334 0 1996700 -235.26337 -235.26337 -5.0722378 -6.1128009 -3.6803033 -5.4236091 -235.26337 0 1996800 -235.26338 -235.26338 -0.033550291 -0.024280414 0.063550839 -0.1399213 -235.26338 0 1996900 -235.26338 -235.26338 -0.0004420788 0.0045681364 0.030867627 -0.036761999 -235.26338 0 1997000 -235.26338 -235.26338 0.0086349921 -0.0079962281 0.035288128 -0.0013869231 -235.26338 0 1997100 -235.26338 -235.26338 0.017694508 0.013014463 0.029264127 0.010804935 -235.26338 0 1997200 -235.26338 -235.26338 0.0045022021 -0.0054909605 0.004775279 0.014222288 -235.26338 0 1997244 -235.26338 -235.26338 0.0032323439 0.011511026 -0.000661836 -0.001152158 -235.26338 0 Loop time of 0.502229 on 1 procs for 1095 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.260664547 -235.263378271 -235.263378271 Force two-norm initial, final = 0.848068 2.76352e-05 Force max component initial, final = 0.739849 2.46953e-05 Final line search alpha, max atom move = 1 2.46953e-05 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26363 | 0.26363 | 0.26363 | 0.0 | 52.49 Neigh | 0.1472 | 0.1472 | 0.1472 | 0.0 | 29.31 Comm | 0.030766 | 0.030766 | 0.030766 | 0.0 | 6.13 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.04 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.20 Other | | 0.05943 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 772 Dangerous builds = 660 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1997244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997244 -235.22906 -235.22906 209.43406 104.69884 157.46178 366.14157 -235.22906 0 1997300 -235.23157 -235.23157 10.31429 5.5388615 5.4571519 19.946858 -235.23157 0 1997400 -235.23169 -235.23169 -12.188679 -15.087154 -15.10183 -6.3770525 -235.23169 0 1997500 -235.23176 -235.23176 -5.047822 -1.6519603 -1.6939505 -11.797555 -235.23176 0 1997600 -235.2319 -235.2319 -77.8088 -95.102696 -95.226465 -43.09724 -235.2319 0 1997700 -235.23199 -235.23199 -1.3478314 -2.8318358 -2.8249433 1.6132848 -235.23199 0 1997800 -235.232 -235.232 4.6009824 3.9392694 3.9578329 5.9058448 -235.232 0 1997900 -235.2321 -235.2321 -0.039547338 -2.0140513 0.058260087 1.8371492 -235.2321 0 1998000 -235.23211 -235.23211 -0.28545315 -0.32125389 -0.24953276 -0.28557279 -235.23211 0 1998100 -235.23211 -235.23211 -0.084023758 -0.088148858 -0.075505056 -0.088417359 -235.23211 0 1998200 -235.23211 -235.23211 -0.0064649646 -0.025025365 -0.015356944 0.020987415 -235.23211 0 1998300 -235.23211 -235.23211 -0.052305653 -0.053759133 -0.046043565 -0.05711426 -235.23211 0 1998400 -235.23211 -235.23211 9.816562e-06 3.8090609e-06 2.5324822e-05 3.158032e-07 -235.23211 0 1998500 -235.23211 -235.23211 2.7266136e-09 -1.5079881e-08 8.2629562e-08 -5.936984e-08 -235.23211 0 1998597 -235.23211 -235.23211 2.7123174e-10 3.253342e-09 -1.6129907e-09 -8.2665599e-10 -235.23211 0 Loop time of 0.633397 on 1 procs for 1353 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.229063036 -235.232106195 -235.232106195 Force two-norm initial, final = 0.891421 1.07407e-11 Force max component initial, final = 0.78527 6.98187e-12 Final line search alpha, max atom move = 1 6.98187e-12 Iterations, force evaluations = 1353 2706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31848 | 0.31848 | 0.31848 | 0.0 | 50.28 Neigh | 0.20102 | 0.20102 | 0.20102 | 0.0 | 31.74 Comm | 0.039526 | 0.039526 | 0.039526 | 0.0 | 6.24 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.04 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.19 Other | | 0.07293 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1004 Dangerous builds = 886 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1998597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998597 -235.20005 -235.20005 271.83722 163.29718 193.52359 458.6909 -235.20005 0 1998600 -235.20071 -235.20071 -90.65261 -81.83037 -83.445983 -106.68148 -235.20071 0 1998700 -235.2051 -235.2051 -1.5843981 -3.4937596 -3.2827005 2.023266 -235.2051 0 1998800 -235.20511 -235.20511 2.468887 3.4860417 3.3773712 0.54324816 -235.20511 0 1998900 -235.20512 -235.20512 -3.1809847 -2.5839856 -2.6588053 -4.3001632 -235.20512 0 1999000 -235.20527 -235.20527 -5.8645001 -2.4448435 -3.3537727 -11.794884 -235.20527 0 1999100 -235.2053 -235.2053 -0.61948568 -0.5794123 -0.74727255 -0.5317722 -235.2053 0 1999200 -235.20531 -235.20531 0.38424367 -1.5169619 0.17608232 2.4936106 -235.20531 0 1999300 -235.20531 -235.20531 -1.0152434 -0.96994567 -1.2399556 -0.83582879 -235.20531 0 1999400 -235.20531 -235.20531 -0.02766946 -0.022650526 -0.0026224047 -0.05773545 -235.20531 0 1999500 -235.20531 -235.20531 -0.014444105 -0.0085502645 -0.0036155589 -0.03116649 -235.20531 0 1999600 -235.20531 -235.20531 -0.02049924 0.0016646773 -0.042696279 -0.020466117 -235.20531 0 1999700 -235.20531 -235.20531 0.0011455767 0.0026319713 0.0018985082 -0.0010937494 -235.20531 0 1999800 -235.20531 -235.20531 0.00024786467 0.00037500313 -1.4172908e-05 0.00038276379 -235.20531 0 1999900 -235.20531 -235.20531 0.00015763631 -0.00065933449 0.00053582911 0.00059641431 -235.20531 0 1999932 -235.20531 -235.20531 -4.486633e-05 -0.0002241093 -8.168855e-05 0.00017119886 -235.20531 0 Loop time of 0.87861 on 1 procs for 1335 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200052189 -235.205310419 -235.205310419 Force two-norm initial, final = 1.1342 9.69727e-07 Force max component initial, final = 0.984094 4.81095e-07 Final line search alpha, max atom move = 1 4.81095e-07 Iterations, force evaluations = 1335 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52233 | 0.52233 | 0.52233 | 0.0 | 59.45 Neigh | 0.15983 | 0.15983 | 0.15983 | 0.0 | 18.19 Comm | 0.083146 | 0.083146 | 0.083146 | 0.0 | 9.46 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.03 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.14 Other | | 0.1119 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 679 Dangerous builds = 576 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1999932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999932 -235.21237 -235.21237 -99.322242 -80.807398 -54.413982 -162.74535 -235.21237 0 2000000 -235.21309 -235.21309 -2.3969865 -3.1048744 1.470456 -5.5565411 -235.21309 0 2000100 -235.2131 -235.2131 0.54820248 0.3353025 0.80659152 0.50271342 -235.2131 0 2000200 -235.2131 -235.2131 0.23527946 -0.13257701 0.66500071 0.17341468 -235.2131 0 2000300 -235.2131 -235.2131 -0.0036303575 0.0040702971 -0.014762135 -0.00019923509 -235.2131 0 2000400 -235.2131 -235.2131 -0.00041670795 0.0012348253 -0.0018500021 -0.00063494704 -235.2131 0 2000500 -235.2131 -235.2131 -0.0030087524 -0.0016029946 -0.0018784292 -0.0055448333 -235.2131 0 2000600 -235.2131 -235.2131 -0.00037527161 -0.00055857543 -0.00030546598 -0.00026177343 -235.2131 0 2000679 -235.2131 -235.2131 -1.6354107e-06 2.9100691e-06 -3.6166323e-06 -4.199669e-06 -235.2131 0 Loop time of 0.278434 on 1 procs for 747 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.212368251 -235.213100087 -235.213100087 Force two-norm initial, final = 0.410499 7.56861e-08 Force max component initial, final = 0.349316 2.26993e-08 Final line search alpha, max atom move = 1 2.26993e-08 Iterations, force evaluations = 747 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19465 | 0.19465 | 0.19465 | 0.0 | 69.91 Neigh | 0.021956 | 0.021956 | 0.021956 | 0.0 | 7.89 Comm | 0.014884 | 0.014884 | 0.014884 | 0.0 | 5.35 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.04 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.28 Other | | 0.04605 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 96 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2000679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000679 -235.18911 -235.18911 303.75648 212.69238 202.8427 495.73437 -235.18911 0 2000700 -235.19452 -235.19452 -30.249899 -41.131736 -40.34006 -9.277902 -235.19452 0 2000800 -235.19484 -235.19484 -8.4892556 -1.9548629 -3.0009169 -20.511987 -235.19484 0 2000900 -235.195 -235.195 8.9807724 3.8842958 4.7130382 18.344983 -235.195 0 2001000 -235.19511 -235.19511 -12.311597 -15.547693 -15.055602 -6.3314948 -235.19511 0 2001100 -235.19539 -235.19539 -5.1923646 -4.7312445 -4.8085685 -6.0372809 -235.19539 0 2001200 -235.19541 -235.19541 -2.2302935 -4.9271051 -4.5293989 2.7656234 -235.19541 0 2001300 -235.19543 -235.19543 2.4229053 3.9852177 3.7559061 -0.47240797 -235.19543 0 2001400 -235.19545 -235.19545 -4.6534289 -4.0131323 -4.1159257 -5.8312286 -235.19545 0 2001500 -235.19546 -235.19546 -1.9531849 -4.2224496 -3.8894842 2.2523789 -235.19546 0 2001600 -235.19548 -235.19548 2.4273139 3.6723743 3.4912526 0.11831486 -235.19548 0 2001700 -235.19549 -235.19549 -3.8885186 -3.2830056 -3.378994 -5.0035561 -235.19549 0 2001800 -235.1955 -235.1955 -1.7295626 -3.7355937 -3.4422899 1.9891957 -235.1955 0 2001900 -235.19551 -235.19551 2.4901334 3.5051468 3.3588219 0.60643155 -235.19551 0 2002000 -235.19552 -235.19552 -3.1966879 -2.6014228 -2.694481 -4.29416 -235.19552 0 2002100 -235.19553 -235.19553 -1.4582077 -3.2724883 -3.0077519 1.9056171 -235.19553 0 2002200 -235.19554 -235.19554 2.7178398 3.5588743 3.4389944 1.1556508 -235.19554 0 2002300 -235.19554 -235.19554 -2.8910617 -2.2126486 -2.3172104 -4.143326 -235.19554 0 2002400 -235.19555 -235.19555 -1.4226872 -2.9958337 -2.7670142 1.4947865 -235.19555 0 2002500 -235.19556 -235.19556 2.9845775 3.6287121 3.538511 1.7865094 -235.19556 0 2002600 -235.19557 -235.19557 -2.8009713 -1.9556292 -2.0843383 -4.3629465 -235.19557 0 2002700 -235.1957 -235.1957 -0.55363168 -0.2522994 0.021430749 -1.4300264 -235.1957 0 2002800 -235.19572 -235.19572 1.4884884 1.5732052 0.82703095 2.0652291 -235.19572 0 2002900 -235.19572 -235.19572 0.12095428 0.10598289 0.13247275 0.12440722 -235.19572 0 2003000 -235.19572 -235.19572 0.041649157 0.032798849 0.044534201 0.047614423 -235.19572 0 2003100 -235.19572 -235.19572 0.058257569 0.087475582 0.0093756956 0.077921429 -235.19572 0 2003200 -235.19572 -235.19572 0.0053276038 -0.0044192522 0.0061978738 0.01420419 -235.19572 0 2003286 -235.19572 -235.19572 0.028898569 0.01723937 0.031315033 0.038141303 -235.19572 0 Loop time of 1.73142 on 1 procs for 2607 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 = -235.189109211 -235.195719272 -235.195719272 Force two-norm initial, final = 1.248 0.000117857 Force max component initial, final = 1.06386 8.18403e-05 Final line search alpha, max atom move = 1 8.18403e-05 Iterations, force evaluations = 2607 5214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6826 | 0.6826 | 0.6826 | 0.0 | 39.42 Neigh | 0.76584 | 0.76584 | 0.76584 | 0.0 | 44.23 Comm | 0.11779 | 0.11779 | 0.11779 | 0.0 | 6.80 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.03 Modify | 0.0025272 | 0.0025272 | 0.0025272 | 0.0 | 0.15 Other | | 0.1622 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3369 Dangerous builds = 3014 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2003286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003286 -235.18994 -235.18994 294.26215 231.49556 200.7631 450.52778 -235.18994 0 2003300 -235.1935 -235.1935 27.458914 25.841316 28.641201 27.894223 -235.1935 0 2003400 -235.19374 -235.19374 -14.061303 -12.68579 -12.67455 -16.823569 -235.19374 0 2003500 -235.19385 -235.19385 -4.7780935 -10.14557 -10.103496 5.9147847 -235.19385 0 2003600 -235.19392 -235.19392 4.0732161 6.613353 6.5932982 -0.98700303 -235.19392 0 2003700 -235.194 -235.194 4.6602771 2.477622 2.485979 9.0172302 -235.194 0 2003800 -235.19403 -235.19403 -6.4512183 -8.0285438 -8.0094882 -3.3156227 -235.19403 0 2003900 -235.19405 -235.19405 -2.991583 -0.93999383 -0.94833802 -7.0864171 -235.19405 0 2004000 -235.19407 -235.19407 3.5455782 2.0218502 2.027064 6.5878204 -235.19407 0 2004100 -235.19409 -235.19409 -4.7021349 -5.8218742 -5.8082775 -2.476253 -235.19409 0 2004200 -235.1941 -235.1941 -1.8945748 -0.32095916 -0.32790619 -5.0348592 -235.1941 0 2004300 -235.19411 -235.19411 2.9472892 1.6764411 1.6806514 5.4847752 -235.19411 0 2004400 -235.19413 -235.19413 -3.5552991 -4.5019095 -4.491038 -1.6729498 -235.19413 0 2004500 -235.19413 -235.19413 -1.2928132 0.065221767 0.058746273 -4.0024078 -235.19413 0 2004600 -235.19414 -235.19414 2.6880433 1.6134302 1.6166494 4.8340502 -235.19414 0 2004700 -235.19415 -235.19415 -2.8815266 -3.8268138 -3.8169222 -1.0008439 -235.19415 0 2004800 -235.19428 -235.19428 -0.024335337 -2.4060768 -0.79648156 3.1295524 -235.19428 0 2004900 -235.19429 -235.19429 0.15975936 -0.14881662 0.34519767 0.28289702 -235.19429 0 2005000 -235.19429 -235.19429 0.49422302 0.46898964 0.42433112 0.58934831 -235.19429 0 2005100 -235.19429 -235.19429 0.00043185446 0.0016168776 0.029619593 -0.029940907 -235.19429 0 2005200 -235.19429 -235.19429 -0.0073564483 -0.0036068707 0.0015459169 -0.020008391 -235.19429 0 2005300 -235.19429 -235.19429 -0.0055106122 -0.011609203 -0.0057656076 0.00084297385 -235.19429 0 2005400 -235.19429 -235.19429 0.0027229527 0.0033653105 0.0031348549 0.0016686926 -235.19429 0 2005500 -235.19429 -235.19429 -0.0042542579 -0.004138673 -0.00109811 -0.0075259907 -235.19429 0 2005600 -235.19429 -235.19429 -0.00066847686 -0.0010494781 -0.0044322383 0.0034762858 -235.19429 0 2005700 -235.19429 -235.19429 -0.0015130327 -0.001688772 -0.0015528028 -0.0012975232 -235.19429 0 2005761 -235.19429 -235.19429 -3.6258293e-07 -4.8278881e-07 -2.3254947e-06 1.7205347e-06 -235.19429 0 Loop time of 1.87019 on 1 procs for 2475 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.189942861 -235.194288917 -235.194288917 Force two-norm initial, final = 1.17859 8.49674e-08 Force max component initial, final = 0.967329 2.19236e-08 Final line search alpha, max atom move = 0.5 1.09618e-08 Iterations, force evaluations = 2475 4950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80772 | 0.80772 | 0.80772 | 0.0 | 43.19 Neigh | 0.74091 | 0.74091 | 0.74091 | 0.0 | 39.62 Comm | 0.11186 | 0.11186 | 0.11186 | 0.0 | 5.98 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.03 Modify | 0.0023808 | 0.0023808 | 0.0023808 | 0.0 | 0.13 Other | | 0.2068 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2537 Dangerous builds = 2290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2005761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005761 -235.19513 -235.19513 209.04391 165.5663 169.68374 291.88169 -235.19513 0 2005800 -235.19628 -235.19628 -3.7601589 -1.1900056 -1.2720804 -8.8183906 -235.19628 0 2005900 -235.19631 -235.19631 4.1364088 2.3017651 2.3371939 7.7702673 -235.19631 0 2006000 -235.19633 -235.19633 -5.1108595 -6.3308408 -6.2874165 -2.7143212 -235.19633 0 2006100 -235.19634 -235.19634 -1.9127069 -0.31580078 -0.34867115 -5.0736489 -235.19634 0 2006200 -235.19644 -235.19644 -11.275639 -14.215358 -14.104848 -5.506713 -235.19644 0 2006300 -235.19645 -235.19645 -0.028456349 -0.021705555 -0.0027038329 -0.06095966 -235.19645 0 2006400 -235.19646 -235.19646 -0.031191657 -0.010883562 -0.081597396 -0.0010940128 -235.19646 0 2006500 -235.19646 -235.19646 -0.0099847578 -0.061838465 0.084868209 -0.052984017 -235.19646 0 2006600 -235.19646 -235.19646 -0.012190794 -0.021015034 -0.0020770976 -0.013480251 -235.19646 0 2006700 -235.19646 -235.19646 -0.023170453 -0.034243406 -0.013263169 -0.022004783 -235.19646 0 2006800 -235.19646 -235.19646 -0.011495995 -0.034785567 0.0091966546 -0.0088990733 -235.19646 0 2006900 -235.19646 -235.19646 0.0028661293 0.0032631068 0.0027731459 0.0025621351 -235.19646 0 2007000 -235.19646 -235.19646 0.0033117559 0.0029485487 0.0043973593 0.0025893596 -235.19646 0 2007004 -235.19646 -235.19646 0.00073647172 0.0074552816 -0.0032528744 -0.0019929921 -235.19646 0 Loop time of 0.592052 on 1 procs for 1243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195133734 -235.19645511 -235.19645511 Force two-norm initial, final = 0.811156 1.84728e-05 Force max component initial, final = 0.626951 1.6018e-05 Final line search alpha, max atom move = 1 1.6018e-05 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31383 | 0.31383 | 0.31383 | 0.0 | 53.01 Neigh | 0.16716 | 0.16716 | 0.16716 | 0.0 | 28.23 Comm | 0.03569 | 0.03569 | 0.03569 | 0.0 | 6.03 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.04 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.20 Other | | 0.07396 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 720 Dangerous builds = 647 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2007004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007004 -235.19741 -235.19741 167.53475 135.29853 135.04297 232.26274 -235.19741 0 2007100 -235.1981 -235.1981 -3.5217111 -1.1029766 -1.1805371 -8.2816197 -235.1981 0 2007200 -235.19812 -235.19812 3.6807783 2.1214406 2.169595 6.7512993 -235.19812 0 2007300 -235.19814 -235.19814 -4.2220381 -5.2604675 -5.2133251 -2.1923216 -235.19814 0 2007400 -235.1982 -235.1982 1.269142 1.9367558 1.8532447 0.017425342 -235.1982 0 2007500 -235.19822 -235.19822 0.71766817 0.65874531 0.87331573 0.62094348 -235.19822 0 2007600 -235.19822 -235.19822 -0.76802946 -0.6678206 -0.94221265 -0.69405511 -235.19822 0 2007700 -235.19822 -235.19822 0.024140479 0.037453028 0.036291467 -0.0013230585 -235.19822 0 2007800 -235.19822 -235.19822 0.033604854 0.036591434 0.027077718 0.03714541 -235.19822 0 2007900 -235.19822 -235.19822 0.014200879 -0.010885755 0.020324246 0.033164147 -235.19822 0 2008000 -235.19822 -235.19822 0.0068266252 0.019242261 0.0063614672 -0.0051238526 -235.19822 0 2008100 -235.19822 -235.19822 -0.011255599 -0.0018676591 -0.022799103 -0.0091000342 -235.19822 0 2008199 -235.19822 -235.19822 0.0011783608 0.0025200571 -0.001061783 0.0020768084 -235.19822 0 Loop time of 0.584121 on 1 procs for 1195 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19740804 -235.198219095 -235.198219095 Force two-norm initial, final = 0.649051 8.10266e-06 Force max component initial, final = 0.499031 5.41552e-06 Final line search alpha, max atom move = 1 5.41552e-06 Iterations, force evaluations = 1195 2389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31219 | 0.31219 | 0.31219 | 0.0 | 53.45 Neigh | 0.16222 | 0.16222 | 0.16222 | 0.0 | 27.77 Comm | 0.035243 | 0.035243 | 0.035243 | 0.0 | 6.03 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.21 Other | | 0.07308 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5808 Ave neighs/atom = 50.069 Neighbor list builds = 724 Dangerous builds = 658 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2008199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008199 -235.19896 -235.19896 110.41312 88.422306 89.513695 153.30337 -235.19896 0 2008200 -235.19899 -235.19899 -1.9467321 -21.014487 -19.869912 35.044202 -235.19899 0 2008300 -235.19925 -235.19925 2.8498206 1.7424609 1.7853822 5.0216188 -235.19925 0 2008400 -235.19926 -235.19926 -2.0267587 -2.7587468 -2.7213005 -0.60022863 -235.19926 0 2008500 -235.19929 -235.19929 4.5235411 6.563174 9.2660801 -2.2586306 -235.19929 0 2008600 -235.19929 -235.19929 -0.20348292 -0.032620318 -0.77204894 0.19422051 -235.19929 0 2008700 -235.19929 -235.19929 -0.061026994 -0.035588406 -0.053557461 -0.093935113 -235.19929 0 2008800 -235.19929 -235.19929 -0.0052727467 0.00086562857 -0.0017665933 -0.014917275 -235.19929 0 2008868 -235.19929 -235.19929 -0.018177455 0.0071302469 -0.032181098 -0.029481514 -235.19929 0 Loop time of 0.311135 on 1 procs for 669 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 = -235.198955831 -235.199293265 -235.199293265 Force two-norm initial, final = 0.427965 9.63003e-05 Force max component initial, final = 0.329453 6.91659e-05 Final line search alpha, max atom move = 1 6.91659e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16293 | 0.16293 | 0.16293 | 0.0 | 52.37 Neigh | 0.090802 | 0.090802 | 0.090802 | 0.0 | 29.18 Comm | 0.019249 | 0.019249 | 0.019249 | 0.0 | 6.19 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.04 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.18 Other | | 0.03746 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 437 Dangerous builds = 381 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2008868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008868 -235.19957 -235.19957 51.333851 40.40098 41.266981 72.333593 -235.19957 0 2008900 -235.19964 -235.19964 4.7148345 3.0408329 3.3371787 7.766492 -235.19964 0 2009000 -235.19965 -235.19965 3.3224791 3.0339696 3.7828503 3.1506173 -235.19965 0 2009100 -235.19965 -235.19965 -0.0092130277 -0.0090453446 -0.0014750566 -0.017118682 -235.19965 0 2009200 -235.19965 -235.19965 0.046942668 0.017575307 0.056263694 0.066989002 -235.19965 0 2009300 -235.19965 -235.19965 0.025483054 0.019638561 0.023355117 0.033455482 -235.19965 0 2009400 -235.19965 -235.19965 0.00027796695 -0.00049194111 0.0011887274 0.00013711461 -235.19965 0 2009405 -235.19965 -235.19965 -0.0012034962 -0.0015893778 -0.0021165642 9.5453497e-05 -235.19965 0 Loop time of 0.210013 on 1 procs for 537 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199574781 -235.199649835 -235.199649835 Force two-norm initial, final = 0.199802 6.20027e-06 Force max component initial, final = 0.155468 4.54942e-06 Final line search alpha, max atom move = 1 4.54942e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1551 | 0.1551 | 0.1551 | 0.0 | 73.85 Neigh | 0.0068316 | 0.0068316 | 0.0068316 | 0.0 | 3.25 Comm | 0.010719 | 0.010719 | 0.010719 | 0.0 | 5.10 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.06 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.27 Other | | 0.03668 | | | 17.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2009405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009405 -235.19965 -235.19965 -0.77264672 -0.61385067 -0.61802126 -1.0860682 -235.19965 0 2009500 -235.19965 -235.19965 0.021266811 0.035353935 0.024090416 0.0043560809 -235.19965 0 2009600 -235.19965 -235.19965 0.0033455326 0.00481596 0.0029992396 0.0022213983 -235.19965 0 2009700 -235.19965 -235.19965 0.00074064413 0.00077070939 0.0010552611 0.00039596192 -235.19965 0 2009800 -235.19965 -235.19965 4.2477868e-07 -2.0893448e-06 2.3944037e-07 3.1242404e-06 -235.19965 0 2009809 -235.19965 -235.19965 3.2583682e-07 -2.2666508e-08 6.0466784e-07 3.9550914e-07 -235.19965 0 Loop time of 0.213687 on 1 procs for 404 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.199645121 -235.199645138 -235.199645138 Force two-norm initial, final = 0.00300597 6.36793e-09 Force max component initial, final = 0.00233446 1.35596e-09 Final line search alpha, max atom move = 0.5 6.77981e-10 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16841 | 0.16841 | 0.16841 | 0.0 | 78.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063944 | 0.0063944 | 0.0063944 | 0.0 | 2.99 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.04 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.18 Other | | 0.03842 | | | 17.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2009809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009809 -235.1992 -235.1992 -52.45797 -41.541811 -42.271445 -73.560653 -235.1992 0 2009900 -235.19924 -235.19924 -3.2844969 -1.0860912 -1.1743002 -7.5930993 -235.19924 0 2010000 -235.19927 -235.19927 -0.23429377 0.037339466 0.026568979 -0.76678975 -235.19927 0 2010100 -235.19927 -235.19927 -0.60773712 -0.37966902 -0.45352174 -0.99002061 -235.19927 0 2010200 -235.19927 -235.19927 -0.010212076 0.030227877 -0.085136657 0.024272552 -235.19927 0 2010300 -235.19927 -235.19927 0.0010774699 0.0024110387 0.0058938329 -0.005072462 -235.19927 0 2010400 -235.19927 -235.19927 0.0036709292 0.010358067 0.015902414 -0.015247693 -235.19927 0 2010500 -235.19927 -235.19927 0.00066630911 0.00032587059 0.0011718231 0.00050123365 -235.19927 0 2010524 -235.19927 -235.19927 -5.4674026e-05 3.7930464e-06 -1.8195473e-05 -0.00014961965 -235.19927 0 Loop time of 0.322059 on 1 procs for 715 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 = -235.199195312 -235.199273328 -235.199273328 Force two-norm initial, final = 0.203902 1.02018e-06 Force max component initial, final = 0.158115 3.21597e-07 Final line search alpha, max atom move = 0.5 1.60799e-07 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18529 | 0.18529 | 0.18529 | 0.0 | 57.53 Neigh | 0.075346 | 0.075346 | 0.075346 | 0.0 | 23.40 Comm | 0.018346 | 0.018346 | 0.018346 | 0.0 | 5.70 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.04 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.22 Other | | 0.04226 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 326 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2010524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010524 -235.19784 -235.19784 -110.7463 -89.887268 -90.30478 -152.04684 -235.19784 0 2010600 -235.19803 -235.19803 -3.5310699 -9.8177568 -9.6045264 8.8290735 -235.19803 0 2010700 -235.1981 -235.1981 2.1179651 4.161448 4.0833338 -1.8908864 -235.1981 0 2010800 -235.19813 -235.19813 -4.3149554 -3.8303534 -3.8382023 -5.2763104 -235.19813 0 2010900 -235.19816 -235.19816 0.088767774 -0.24843994 -0.23650579 0.75124905 -235.19816 0 2011000 -235.19818 -235.19818 -0.11914751 0.069429268 -0.47964134 0.052769545 -235.19818 0 2011100 -235.19818 -235.19818 0.0025658536 0.031395179 0.0017394833 -0.025437102 -235.19818 0 2011200 -235.19818 -235.19818 -0.0011651833 -0.010778897 -0.012430602 0.019713949 -235.19818 0 2011300 -235.19818 -235.19818 0.00092720061 0.0010305506 0.013858663 -0.012107612 -235.19818 0 2011340 -235.19818 -235.19818 0.00027354216 0.00067897584 -0.0025385492 0.0026801998 -235.19818 0 Loop time of 0.464678 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197841168 -235.198177039 -235.198177039 Force two-norm initial, final = 0.428014 8.37471e-06 Force max component initial, final = 0.326797 5.76039e-06 Final line search alpha, max atom move = 1 5.76039e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22218 | 0.22218 | 0.22218 | 0.0 | 47.81 Neigh | 0.1607 | 0.1607 | 0.1607 | 0.0 | 34.58 Comm | 0.029139 | 0.029139 | 0.029139 | 0.0 | 6.27 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.18 Other | | 0.05167 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 713 Dangerous builds = 678 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2011340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011340 -235.1956 -235.1956 -168.24466 -138.93003 -136.89687 -228.90708 -235.1956 0 2011400 -235.196 -235.196 -18.611685 -16.187897 -16.204869 -23.442289 -235.196 0 2011500 -235.19621 -235.19621 -3.5067829 -9.536266 -9.3924693 8.4083867 -235.19621 0 2011600 -235.19627 -235.19627 2.1924278 4.3257778 4.2666042 -2.0150987 -235.19627 0 2011700 -235.1963 -235.1963 -5.3792882 -4.1667617 -4.1821478 -7.788955 -235.1963 0 2011800 -235.19631 -235.19631 -1.766208 -3.7707311 -3.7207621 2.1928693 -235.19631 0 2011900 -235.19633 -235.19633 2.6516847 3.5216551 3.4933851 0.9400138 -235.19633 0 2012000 -235.19633 -235.19633 -2.7669132 -2.0765628 -2.085787 -4.1383899 -235.19633 0 2012100 -235.19639 -235.19639 -1.685799 -0.31443422 -0.27980781 -4.4631549 -235.19639 0 2012200 -235.19639 -235.19639 -0.35117498 -0.82123896 -0.1638812 -0.068404785 -235.19639 0 2012300 -235.1964 -235.1964 -0.15768334 -0.0471692 -0.33854259 -0.087338239 -235.1964 0 2012400 -235.1964 -235.1964 0.11639133 0.11024137 0.12079687 0.11813575 -235.1964 0 2012500 -235.1964 -235.1964 -0.022032622 -0.010582934 -0.034453813 -0.02106112 -235.1964 0 2012600 -235.1964 -235.1964 -0.041720947 0.019617591 -0.069973052 -0.07480738 -235.1964 0 2012700 -235.1964 -235.1964 -0.032486664 -0.075304793 -0.018011024 -0.0041441755 -235.1964 0 2012800 -235.1964 -235.1964 0.0024659896 -0.002686043 0.012640326 -0.0025563143 -235.1964 0 2012900 -235.1964 -235.1964 0.0032311927 -0.0031871614 0.013702777 -0.00082203803 -235.1964 0 2012914 -235.1964 -235.1964 0.011999155 0.017918297 0.010567757 0.0075114104 -235.1964 0 Loop time of 0.971166 on 1 procs for 1574 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195602416 -235.196395543 -235.196395543 Force two-norm initial, final = 0.648744 4.92305e-05 Force max component initial, final = 0.491925 3.84993e-05 Final line search alpha, max atom move = 1 3.84993e-05 Iterations, force evaluations = 1574 3147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48688 | 0.48688 | 0.48688 | 0.0 | 50.13 Neigh | 0.31533 | 0.31533 | 0.31533 | 0.0 | 32.47 Comm | 0.0568 | 0.0568 | 0.0568 | 0.0 | 5.85 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.03 Modify | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.16 Other | | 0.1103 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 1359 Dangerous builds = 1269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2012914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012914 -235.19299 -235.19299 -204.48622 -164.49612 -169.7093 -279.25324 -235.19299 0 2013000 -235.19373 -235.19373 8.4870834 22.644689 22.534979 -19.718418 -235.19373 0 2013100 -235.19408 -235.19408 5.8871115 4.4505475 4.4539462 8.7568408 -235.19408 0 2013200 -235.19412 -235.19412 -1.5857699 -3.5237516 -3.5064158 2.2728577 -235.19412 0 2013300 -235.19419 -235.19419 6.1815418 9.3590596 9.3251763 -0.13961057 -235.19419 0 2013400 -235.19422 -235.19422 -1.6977904 -1.2245521 -1.4412687 -2.4275504 -235.19422 0 2013500 -235.19423 -235.19423 0.16263755 0.22753913 0.18743354 0.072939991 -235.19423 0 2013600 -235.19423 -235.19423 -0.0036566958 0.011863738 -0.03456961 0.011735785 -235.19423 0 2013700 -235.19423 -235.19423 0.06244483 0.058319164 0.028033114 0.10098221 -235.19423 0 2013787 -235.19423 -235.19423 -0.001100525 -0.0013968675 -0.00071925367 -0.0011854538 -235.19423 0 Loop time of 0.515405 on 1 procs for 873 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 = -235.192989969 -235.194229373 -235.194229373 Force two-norm initial, final = 0.788926 8.46564e-06 Force max component initial, final = 0.599988 3.00042e-06 Final line search alpha, max atom move = 1 3.00042e-06 Iterations, force evaluations = 873 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23605 | 0.23605 | 0.23605 | 0.0 | 45.80 Neigh | 0.18735 | 0.18735 | 0.18735 | 0.0 | 36.35 Comm | 0.034233 | 0.034233 | 0.034233 | 0.0 | 6.64 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.17 Other | | 0.05673 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 778 Dangerous builds = 717 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2013787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013787 -235.19254 -235.19254 -251.54473 -198.05202 -186.97196 -369.61023 -235.19254 0 2013800 -235.19521 -235.19521 71.310074 91.932586 77.134107 44.863528 -235.19521 0 2013900 -235.1954 -235.1954 10.201669 5.8628236 6.4885751 18.253608 -235.1954 0 2014000 -235.19551 -235.19551 -11.763371 -14.827423 -14.408831 -6.0538584 -235.19551 0 2014100 -235.19558 -235.19558 -5.3340018 -1.5813868 -2.1210149 -12.299604 -235.19558 0 2014200 -235.19563 -235.19563 5.8739349 3.3791513 3.7477329 10.49492 -235.19563 0 2014300 -235.19567 -235.19567 -7.2858782 -9.1914035 -8.9256144 -3.7406165 -235.19567 0 2014400 -235.1957 -235.1957 -3.4497617 -1.0033729 -1.3608648 -7.9850475 -235.1957 0 2014500 -235.19583 -235.19583 -6.8396566 -9.4693791 -9.0888225 -1.9607683 -235.19583 0 2014600 -235.19596 -235.19596 -8.491685 -6.2403542 -7.0253485 -12.209352 -235.19596 0 2014700 -235.19596 -235.19596 -0.6629799 0.39716421 -0.88203306 -1.5040708 -235.19596 0 2014800 -235.19597 -235.19597 -0.056157496 -0.048953264 0.0090496196 -0.12856884 -235.19597 0 2014900 -235.19597 -235.19597 0.016210419 0.0068798401 0.060878171 -0.019126753 -235.19597 0 2015000 -235.19597 -235.19597 0.034199099 0.018425863 0.048137227 0.036034205 -235.19597 0 2015100 -235.19597 -235.19597 0.015707626 0.008367415 0.024788417 0.013967047 -235.19597 0 2015200 -235.19597 -235.19597 -0.00057326405 0.00054878563 0.00021748343 -0.0024860612 -235.19597 0 2015293 -235.19597 -235.19597 -0.000411749 -0.00067844391 -0.0013696522 0.00081284907 -235.19597 0 Loop time of 0.955674 on 1 procs for 1506 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192540057 -235.195965286 -235.195965286 Force two-norm initial, final = 0.99166 3.90027e-06 Force max component initial, final = 0.793902 2.94027e-06 Final line search alpha, max atom move = 1 2.94027e-06 Iterations, force evaluations = 1506 3012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40246 | 0.40246 | 0.40246 | 0.0 | 42.11 Neigh | 0.40811 | 0.40811 | 0.40811 | 0.0 | 42.70 Comm | 0.054899 | 0.054899 | 0.054899 | 0.0 | 5.74 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.03 Modify | 0.0014417 | 0.0014417 | 0.0014417 | 0.0 | 0.15 Other | | 0.08851 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1355 Dangerous builds = 1245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2015293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015293 -235.20761 -235.20761 -284.07061 -205.36603 -192.59978 -454.24602 -235.20761 0 2015300 -235.2084 -235.2084 86.703295 126.73849 125.14365 8.2277486 -235.2084 0 2015400 -235.21304 -235.21304 -15.742453 -19.816139 -19.210425 -8.2007958 -235.21304 0 2015500 -235.21317 -235.21317 -7.3613287 -2.2118784 -2.9765541 -16.895553 -235.21317 0 2015600 -235.21326 -235.21326 7.7445272 4.3629494 4.8686857 14.001946 -235.21326 0 2015700 -235.21362 -235.21362 7.766628 9.5489235 9.2687185 4.482242 -235.21362 0 2015800 -235.21379 -235.21379 4.6674861 6.0339017 6.4119607 1.5565961 -235.21379 0 2015900 -235.21382 -235.21382 -2.5493345 -5.7598931 0.30186445 -2.1899749 -235.21382 0 2016000 -235.21383 -235.21383 -0.16512881 -0.71396888 0.98145834 -0.76287589 -235.21383 0 2016100 -235.21383 -235.21383 0.27566107 0.48444506 -0.38778133 0.73031949 -235.21383 0 2016200 -235.21383 -235.21383 0.0065785212 -0.0037169715 0.033287364 -0.0098348286 -235.21383 0 2016300 -235.21383 -235.21383 0.010035498 0.0036002219 0.031963435 -0.005457162 -235.21383 0 2016304 -235.21383 -235.21383 0.014894839 0.017302032 0.0043296915 0.023052793 -235.21383 0 Loop time of 0.572978 on 1 procs for 1011 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207610538 -235.213831296 -235.213831296 Force two-norm initial, final = 1.15661 6.43512e-05 Force max component initial, final = 0.975298 4.95035e-05 Final line search alpha, max atom move = 1 4.95035e-05 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26714 | 0.26714 | 0.26714 | 0.0 | 46.62 Neigh | 0.2043 | 0.2043 | 0.2043 | 0.0 | 35.66 Comm | 0.037333 | 0.037333 | 0.037333 | 0.0 | 6.52 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.04 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.17 Other | | 0.063 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 895 Dangerous builds = 817 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2016304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016304 -235.23947 -235.23947 -233.27619 -137.92553 -170.56604 -391.33699 -235.23947 0 2016400 -235.24326 -235.24326 -21.11586 -17.47147 -17.656446 -28.219664 -235.24326 0 2016500 -235.24333 -235.24333 -22.610452 -18.534318 -20.399023 -28.898017 -235.24333 0 2016600 -235.24336 -235.24336 0.61874267 0.29317301 0.63177616 0.93127883 -235.24336 0 2016700 -235.24336 -235.24336 -0.050343889 -0.070633143 -0.16098202 0.080583497 -235.24336 0 2016800 -235.24336 -235.24336 -0.20030308 -0.14927015 0.011680134 -0.46331922 -235.24336 0 2016900 -235.24336 -235.24336 -0.12512318 -0.0076401761 -0.21503249 -0.15269689 -235.24336 0 2017000 -235.24336 -235.24336 -0.044669401 -0.06931927 -0.072648379 0.0079594451 -235.24336 0 2017100 -235.24336 -235.24336 0.069711082 0.11131576 0.031989302 0.065828187 -235.24336 0 2017200 -235.24336 -235.24336 0.0065140047 0.011087343 0.025151685 -0.016697013 -235.24336 0 2017300 -235.24336 -235.24336 -0.0055261677 -0.0048438172 -0.010913806 -0.00082088041 -235.24336 0 2017400 -235.24336 -235.24336 -2.3989984e-06 -5.8231694e-05 -0.00021417769 0.00026521239 -235.24336 0 2017500 -235.24336 -235.24336 -1.0346845e-08 -1.6794212e-07 4.2466957e-08 9.4434624e-08 -235.24336 0 2017515 -235.24336 -235.24336 4.3448566e-09 1.7880679e-08 -4.618447e-08 4.133836e-08 -235.24336 0 Loop time of 0.484716 on 1 procs for 1211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.239472719 -235.243361036 -235.243361036 Force two-norm initial, final = 0.970497 1.445e-10 Force max component initial, final = 0.839813 9.90779e-11 Final line search alpha, max atom move = 1 9.90779e-11 Iterations, force evaluations = 1211 2421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3123 | 0.3123 | 0.3123 | 0.0 | 64.43 Neigh | 0.073469 | 0.073469 | 0.073469 | 0.0 | 15.16 Comm | 0.026606 | 0.026606 | 0.026606 | 0.0 | 5.49 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.05 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.23 Other | | 0.07098 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 329 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2017515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017515 -235.27103 -235.27103 -195.46355 -108.69904 -154.97016 -322.72144 -235.27103 0 2017600 -235.27296 -235.27296 -7.8662242 -3.1555318 -2.5372471 -17.905894 -235.27296 0 2017700 -235.27305 -235.27305 7.5820314 4.7999858 4.4470893 13.499019 -235.27305 0 2017800 -235.27311 -235.27311 -8.847268 -10.839373 -11.142267 -4.560164 -235.27311 0 2017900 -235.27315 -235.27315 -3.6836593 -1.4066611 -1.100292 -8.5440246 -235.27315 0 2018000 -235.27318 -235.27318 4.4179924 2.7341872 2.5156439 8.004146 -235.27318 0 2018100 -235.2732 -235.2732 -5.5509773 -6.7557009 -6.9416788 -2.9555521 -235.2732 0 2018200 -235.27322 -235.27322 -2.5176856 -0.7947948 -0.5601032 -6.1981589 -235.27322 0 2018300 -235.27337 -235.27337 -1.133551 -3.5512761 -3.6956135 3.8462366 -235.27337 0 2018400 -235.27339 -235.27339 -0.23542741 -0.18567796 -0.015982647 -0.50462163 -235.27339 0 2018500 -235.27339 -235.27339 -0.090428213 -0.10152958 -0.096842467 -0.072912595 -235.27339 0 2018600 -235.27339 -235.27339 -0.50339071 -0.49339688 -0.82015247 -0.19662278 -235.27339 0 2018700 -235.2734 -235.2734 0.24092559 0.35128313 0.16678735 0.2047063 -235.2734 0 2018800 -235.2734 -235.2734 0.024851554 -0.0062160607 0.048459583 0.032311139 -235.2734 0 2018900 -235.2734 -235.2734 0.020152651 0.040140119 0.012650421 0.0076674133 -235.2734 0 2018979 -235.2734 -235.2734 0.00040791711 0.001717722 0.0019525557 -0.0024465264 -235.2734 0 Loop time of 0.859379 on 1 procs for 1464 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 = -235.271025179 -235.273395043 -235.273395043 Force two-norm initial, final = 0.808198 8.30862e-06 Force max component initial, final = 0.692295 5.24893e-06 Final line search alpha, max atom move = 1 5.24893e-06 Iterations, force evaluations = 1464 2927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38183 | 0.38183 | 0.38183 | 0.0 | 44.43 Neigh | 0.33148 | 0.33148 | 0.33148 | 0.0 | 38.57 Comm | 0.056636 | 0.056636 | 0.056636 | 0.0 | 6.59 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.03 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.17 Other | | 0.08774 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1501 Dangerous builds = 1420 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2018979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018979 -235.29544 -235.29544 -169.99294 -92.444239 -142.45083 -275.08374 -235.29544 0 2019000 -235.29669 -235.29669 -16.39474 -9.0410644 -6.8834818 -33.259673 -235.29669 0 2019100 -235.29685 -235.29685 -4.1692495 -8.2198882 -9.5087695 5.2209093 -235.29685 0 2019200 -235.2969 -235.2969 3.4484253 5.4012758 6.0488074 -1.1048073 -235.2969 0 2019300 -235.29694 -235.29694 -6.7392802 -6.0476801 -5.8819091 -8.2882515 -235.29694 0 2019400 -235.29711 -235.29711 0.55650297 -0.45144189 -0.81053699 2.9314878 -235.29711 0 2019500 -235.29715 -235.29715 -1.3909186 -1.3057072 -2.3215533 -0.5454954 -235.29715 0 2019600 -235.29716 -235.29716 0.019608082 -0.0438194 0.066368898 0.036274748 -235.29716 0 2019700 -235.29716 -235.29716 0.13249199 0.11540279 0.16424881 0.11782436 -235.29716 0 2019800 -235.29716 -235.29716 -0.00028285576 6.1423726e-05 -0.00099595192 8.5960905e-05 -235.29716 0 2019900 -235.29716 -235.29716 -0.0055581172 -0.0063380229 -0.0062651413 -0.0040711873 -235.29716 0 2020000 -235.29716 -235.29716 2.7942561e-07 1.4036634e-06 1.8442535e-06 -2.4096401e-06 -235.29716 0 2020100 -235.29716 -235.29716 -9.9465281e-07 -5.2733424e-07 1.0409356e-06 -3.4975598e-06 -235.29716 0 2020150 -235.29716 -235.29716 -3.7621062e-07 1.6164222e-06 -2.2441141e-07 -2.5206426e-06 -235.29716 0 Loop time of 0.568015 on 1 procs for 1171 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 = -235.295443287 -235.297158508 -235.297158508 Force two-norm initial, final = 0.697342 6.53279e-09 Force max component initial, final = 0.589916 5.40613e-09 Final line search alpha, max atom move = 1 5.40613e-09 Iterations, force evaluations = 1171 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29677 | 0.29677 | 0.29677 | 0.0 | 52.25 Neigh | 0.16725 | 0.16725 | 0.16725 | 0.0 | 29.44 Comm | 0.035058 | 0.035058 | 0.035058 | 0.0 | 6.17 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.04 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.21 Other | | 0.06756 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 786 Dangerous builds = 682 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2020150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020150 -235.31289 -235.31289 -178.11317 -93.242238 -148.46967 -292.62759 -235.31289 0 2020200 -235.31478 -235.31478 -33.076606 -39.145246 -43.340466 -16.744105 -235.31478 0 2020300 -235.31523 -235.31523 -11.014301 -5.4432985 -2.1247551 -25.47485 -235.31523 0 2020400 -235.31546 -235.31546 10.434432 6.1691717 3.5507515 21.583372 -235.31546 0 2020500 -235.3156 -235.3156 -14.023081 -16.54331 -18.41816 -7.1077732 -235.3156 0 2020600 -235.3157 -235.3157 -5.146181 -2.5496587 -0.87776035 -12.011124 -235.3157 0 2020700 -235.31576 -235.31576 5.5900896 3.1689901 1.6092951 11.991984 -235.31576 0 2020800 -235.31581 -235.31581 -8.6007584 -10.14396 -11.318769 -4.3395469 -235.31581 0 2020900 -235.31602 -235.31602 -3.1963514 -3.8333449 -4.3144115 -1.4412976 -235.31602 0 2021000 -235.31615 -235.31615 -11.890762 -9.2204699 -7.5170464 -18.934771 -235.31615 0 2021100 -235.31618 -235.31618 1.3232013 1.5600917 1.5971401 0.812372 -235.31618 0 2021200 -235.31619 -235.31619 -0.017998714 0.0035777948 -0.0082759162 -0.049298021 -235.31619 0 2021300 -235.31619 -235.31619 -0.11508654 -0.29957047 -0.070576885 0.024887728 -235.31619 0 2021400 -235.31619 -235.31619 -0.0013677057 0.00039109547 -0.0027016227 -0.0017925897 -235.31619 0 2021456 -235.31619 -235.31619 -0.0091100967 -0.014309758 -0.011223849 -0.0017966826 -235.31619 0 Loop time of 0.855203 on 1 procs for 1306 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.312889431 -235.316188197 -235.316188197 Force two-norm initial, final = 0.736987 3.92604e-05 Force max component initial, final = 0.627354 3.06537e-05 Final line search alpha, max atom move = 1 3.06537e-05 Iterations, force evaluations = 1306 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3561 | 0.3561 | 0.3561 | 0.0 | 41.64 Neigh | 0.36433 | 0.36433 | 0.36433 | 0.0 | 42.60 Comm | 0.052159 | 0.052159 | 0.052159 | 0.0 | 6.10 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.03 Modify | 0.0012841 | 0.0012841 | 0.0012841 | 0.0 | 0.15 Other | | 0.0811 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1462 Dangerous builds = 1282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2021456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021456 -235.33463 -235.33463 -197.14304 -91.401603 -152.78348 -347.24403 -235.33463 0 2021500 -235.34043 -235.34043 12.360953 3.0132955 8.1334309 25.936133 -235.34043 0 2021600 -235.3408 -235.3408 -23.067073 -26.368846 -30.948868 -11.883504 -235.3408 0 2021700 -235.34105 -235.34105 -8.0010952 -4.5190093 -0.61858141 -18.865695 -235.34105 0 2021800 -235.34122 -235.34122 8.9389355 5.4942335 1.6749494 19.647624 -235.34122 0 2021900 -235.34136 -235.34136 -13.941593 -15.929941 -18.71035 -7.1844883 -235.34136 0 2022000 -235.34146 -235.34146 -5.0589162 -2.8485638 -0.32425461 -12.00393 -235.34146 0 2022100 -235.34154 -235.34154 5.9826627 3.6208066 0.96326669 13.363915 -235.34154 0 2022200 -235.34198 -235.34198 -5.6705909 -5.2462725 -4.8822485 -6.8832519 -235.34198 0 2022300 -235.342 -235.342 -2.2889245 -3.7201156 -5.5026692 2.3560114 -235.342 0 2022400 -235.34201 -235.34201 2.1250947 2.8704077 3.8156766 -0.31080029 -235.34201 0 2022500 -235.34203 -235.34203 -3.9238275 -3.552357 -3.2088513 -5.0102743 -235.34203 0 2022600 -235.34205 -235.34205 -1.5404123 -2.5827741 -3.8708266 1.8323636 -235.34205 0 2022700 -235.34206 -235.34206 2.2974967 2.8165693 3.4946688 0.58125201 -235.34206 0 2022800 -235.34206 -235.34206 -2.9050857 -2.5470462 -2.1934422 -3.9747685 -235.34206 0 2022900 -235.34219 -235.34219 -7.5717621 -11.010171 -15.342771 3.6376556 -235.34219 0 2023000 -235.34228 -235.34228 2.613937 2.4870914 2.3997944 2.9549253 -235.34228 0 2023100 -235.34229 -235.34229 -1.0654696 -2.956496 0.94445468 -1.1843674 -235.34229 0 2023200 -235.34229 -235.34229 0.31624432 0.2318618 0.40906523 0.30780594 -235.34229 0 2023300 -235.34229 -235.34229 -0.0011581017 0.00050924705 -0.0059769922 0.0019934401 -235.34229 0 2023328 -235.34229 -235.34229 0.0013742144 0.0017460533 0.0013905924 0.00098599757 -235.34229 0 Loop time of 1.24404 on 1 procs for 1872 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334627791 -235.342291611 -235.342291611 Force two-norm initial, final = 0.846287 8.09692e-06 Force max component initial, final = 0.744117 3.73742e-06 Final line search alpha, max atom move = 1 3.73742e-06 Iterations, force evaluations = 1872 3743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46905 | 0.46905 | 0.46905 | 0.0 | 37.70 Neigh | 0.54439 | 0.54439 | 0.54439 | 0.0 | 43.76 Comm | 0.10546 | 0.10546 | 0.10546 | 0.0 | 8.48 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.03 Modify | 0.0016792 | 0.0016792 | 0.0016792 | 0.0 | 0.13 Other | | 0.1231 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2455 Dangerous builds = 2172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2023328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023328 -235.37221 -235.37221 -160.53404 -93.689374 -71.420595 -316.49214 -235.37221 0 2023400 -235.37784 -235.37784 -5.349928 -3.138224 -0.27666953 -12.634891 -235.37784 0 2023500 -235.37792 -235.37792 6.1336147 3.9109513 1.0470791 13.442814 -235.37792 0 2023600 -235.37799 -235.37799 -9.7660446 -11.101986 -13.123024 -5.0731239 -235.37799 0 2023700 -235.37804 -235.37804 -3.6883004 -1.9634119 0.31929963 -9.4207888 -235.37804 0 2023800 -235.37808 -235.37808 4.2882946 2.7198149 0.66560737 9.4794614 -235.37808 0 2023900 -235.37811 -235.37811 -7.1633578 -8.1378025 -9.6294198 -3.7228511 -235.37811 0 2024000 -235.37814 -235.37814 -2.6770767 -1.5631614 -0.08208463 -6.385984 -235.37814 0 2024100 -235.37835 -235.37835 -2.5296536 -3.1312069 -4.0162255 -0.44152853 -235.37835 0 2024200 -235.37845 -235.37845 -0.80514787 -1.4846705 -0.90116525 -0.029607862 -235.37845 0 2024300 -235.37846 -235.37846 -2.4334072 -2.9107924 -1.2433484 -3.1460809 -235.37846 0 2024400 -235.37846 -235.37846 0.18674803 -0.00075486901 0.34552218 0.21547676 -235.37846 0 2024500 -235.37846 -235.37846 -0.033942446 0.0017374678 -0.047030388 -0.056534418 -235.37846 0 2024600 -235.37846 -235.37846 -0.020583065 -0.031796661 -0.030819038 0.00086650383 -235.37846 0 2024700 -235.37846 -235.37846 -0.0070517336 -0.0106995 0.0031983107 -0.013654011 -235.37846 0 2024800 -235.37846 -235.37846 0.0005432079 0.0065622395 0.0019321675 -0.0068647833 -235.37846 0 2024900 -235.37846 -235.37846 0.0092663818 0.0068195916 0.011266603 0.0097129512 -235.37846 0 2025000 -235.37846 -235.37846 0.0099597598 0.0041830373 0.01218404 0.013512202 -235.37846 0 2025038 -235.37846 -235.37846 -2.8655755e-05 -0.0020287562 0.0010950437 0.00084774523 -235.37846 0 Loop time of 0.859094 on 1 procs for 1710 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 = -235.372205273 -235.378464905 -235.378464905 Force two-norm initial, final = 0.737605 5.68402e-06 Force max component initial, final = 0.677776 4.34161e-06 Final line search alpha, max atom move = 1 4.34161e-06 Iterations, force evaluations = 1710 3419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41794 | 0.41794 | 0.41794 | 0.0 | 48.65 Neigh | 0.29052 | 0.29052 | 0.29052 | 0.0 | 33.82 Comm | 0.053781 | 0.053781 | 0.053781 | 0.0 | 6.26 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.03 Modify | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 0.18 Other | | 0.09499 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1388 Dangerous builds = 1226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2025038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025038 -235.40661 -235.40661 -37.133968 -21.809652 32.669942 -122.26219 -235.40661 0 2025100 -235.40755 -235.40755 -7.025239 -6.4626012 -6.0100815 -8.6030342 -235.40755 0 2025200 -235.40757 -235.40757 -1.9513908 -3.4209987 -4.8992749 2.4661011 -235.40757 0 2025300 -235.40759 -235.40759 2.2233197 2.8729025 3.5448818 0.2521748 -235.40759 0 2025400 -235.40762 -235.40762 -0.70571356 0.56379481 1.7725425 -4.453478 -235.40762 0 2025500 -235.40764 -235.40764 0.158384 0.20364121 0.19237139 0.079139393 -235.40764 0 2025600 -235.40764 -235.40764 -0.0060482254 -0.019709238 -0.00087891535 0.0024434775 -235.40764 0 2025700 -235.40764 -235.40764 -0.059684732 0.0087625206 -0.09455823 -0.093258487 -235.40764 0 2025800 -235.40764 -235.40764 0.0015471967 -0.0014001633 0.0067891093 -0.00074735579 -235.40764 0 2025847 -235.40764 -235.40764 -0.00089177686 -0.00091416687 -0.0010243021 -0.00073686165 -235.40764 0 Loop time of 0.385091 on 1 procs for 809 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.406613949 -235.407641707 -235.407641707 Force two-norm initial, final = 0.284198 3.70819e-06 Force max component initial, final = 0.26172 2.19189e-06 Final line search alpha, max atom move = 1 2.19189e-06 Iterations, force evaluations = 809 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19031 | 0.19031 | 0.19031 | 0.0 | 49.42 Neigh | 0.12755 | 0.12755 | 0.12755 | 0.0 | 33.12 Comm | 0.024311 | 0.024311 | 0.024311 | 0.0 | 6.31 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.18 Other | | 0.04209 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 638 Dangerous builds = 562 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2025847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025847 -235.42006 -235.42006 56.810286 24.636026 89.981064 55.813769 -235.42006 0 2025900 -235.42012 -235.42012 -2.46695 -1.5865542 -1.2949626 -4.5193332 -235.42012 0 2026000 -235.42013 -235.42013 -0.25025419 -0.40667253 0.16089994 -0.50498996 -235.42013 0 2026100 -235.42014 -235.42014 1.5713401 1.1397057 1.726792 1.8475225 -235.42014 0 2026200 -235.42014 -235.42014 0.20728719 0.25931375 0.18055354 0.18199427 -235.42014 0 2026300 -235.42014 -235.42014 -0.028059384 -0.00091579066 0.013591294 -0.096853657 -235.42014 0 2026348 -235.42014 -235.42014 -0.0033709516 -0.0014229358 -0.0019251681 -0.0067647508 -235.42014 0 Loop time of 0.157393 on 1 procs for 501 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 = -235.420056476 -235.420135809 -235.420135809 Force two-norm initial, final = 0.232977 1.58288e-05 Force max component initial, final = 0.192607 1.4482e-05 Final line search alpha, max atom move = 1 1.4482e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10879 | 0.10879 | 0.10879 | 0.0 | 69.12 Neigh | 0.016397 | 0.016397 | 0.016397 | 0.0 | 10.42 Comm | 0.008359 | 0.008359 | 0.008359 | 0.0 | 5.31 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.05 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.26 Other | | 0.02337 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2026348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026348 -235.4174 -235.4174 125.50008 57.518972 115.67512 203.30613 -235.4174 0 2026400 -235.41887 -235.41887 4.2461477 4.9705207 2.2714735 5.4964489 -235.41887 0 2026500 -235.41892 -235.41892 0.53932986 0.67042672 0.8488857 0.098677163 -235.41892 0 2026600 -235.41893 -235.41893 0.0011234494 0.32592951 -0.53497883 0.21241966 -235.41893 0 2026700 -235.41893 -235.41893 -0.11714789 -0.59520481 0.11536353 0.12839762 -235.41893 0 2026800 -235.41893 -235.41893 -0.024021179 0.039952208 -0.14525069 0.033234944 -235.41893 0 2026900 -235.41893 -235.41893 -0.00047508124 -0.00071912766 2.7851381e-05 -0.00073396745 -235.41893 0 2026947 -235.41893 -235.41893 -0.0033270378 0.0027572837 -0.0067008508 -0.0060375462 -235.41893 0 Loop time of 0.208286 on 1 procs for 599 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.417396955 -235.418931732 -235.418931732 Force two-norm initial, final = 0.522071 2.0884e-05 Force max component initial, final = 0.435233 1.43459e-05 Final line search alpha, max atom move = 1 1.43459e-05 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13452 | 0.13452 | 0.13452 | 0.0 | 64.58 Neigh | 0.032332 | 0.032332 | 0.032332 | 0.0 | 15.52 Comm | 0.011476 | 0.011476 | 0.011476 | 0.0 | 5.51 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.05 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.25 Other | | 0.02935 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 152 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2026947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026947 -235.40992 -235.40992 165.50118 83.545547 124.49895 288.45903 -235.40992 0 2027000 -235.41289 -235.41289 1.9094814 3.736657 3.6865255 -1.6947382 -235.41289 0 2027100 -235.41291 -235.41291 -4.1387544 -3.5424487 -3.5132666 -5.360548 -235.41291 0 2027200 -235.41293 -235.41293 -1.8722478 -3.8720595 -3.9424992 2.1978154 -235.41293 0 2027300 -235.41296 -235.41296 -67.922528 -69.833801 -69.810953 -64.122831 -235.41296 0 2027400 -235.41309 -235.41309 -2.9628344 -2.897386 -2.8904884 -3.1006287 -235.41309 0 2027500 -235.4131 -235.4131 -0.59952084 -0.96860896 -0.63930826 -0.19064529 -235.4131 0 2027600 -235.4131 -235.4131 -0.030248463 -0.015057727 -0.06033222 -0.015355442 -235.4131 0 2027700 -235.4131 -235.4131 0.00069090562 -0.010376459 0.0017941949 0.010654981 -235.4131 0 2027800 -235.4131 -235.4131 0.014467132 0.010905374 0.020236478 0.012259543 -235.4131 0 2027900 -235.4131 -235.4131 -0.0016512326 0.0027406237 -0.0036907 -0.0040036215 -235.4131 0 2028000 -235.4131 -235.4131 -0.00010115788 -0.00031616738 -0.00010422119 0.00011691491 -235.4131 0 2028091 -235.4131 -235.4131 -5.8768079e-07 -7.0755413e-06 4.4501397e-06 8.6235916e-07 -235.4131 0 Loop time of 0.499435 on 1 procs for 1144 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 = -235.409917074 -235.413103782 -235.413103782 Force two-norm initial, final = 0.706749 1.81275e-08 Force max component initial, final = 0.617675 1.51588e-08 Final line search alpha, max atom move = 1 1.51588e-08 Iterations, force evaluations = 1144 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25428 | 0.25428 | 0.25428 | 0.0 | 50.91 Neigh | 0.15647 | 0.15647 | 0.15647 | 0.0 | 31.33 Comm | 0.031089 | 0.031089 | 0.031089 | 0.0 | 6.22 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.04 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.18 Other | | 0.05648 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 750 Dangerous builds = 687 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2028091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028091 -235.40221 -235.40221 144.61971 64.325791 119.64668 249.88666 -235.40221 0 2028100 -235.40384 -235.40384 -11.262671 -12.718644 -8.9646546 -12.104714 -235.40384 0 2028200 -235.40395 -235.40395 -3.5557914 -7.8531304 -7.5338698 4.7196258 -235.40395 0 2028300 -235.404 -235.404 2.8670957 4.9938543 4.8376093 -1.2301765 -235.404 0 2028400 -235.40403 -235.40403 -5.927343 -5.2914521 -5.3008528 -7.1897241 -235.40403 0 2028500 -235.40417 -235.40417 -6.2457295 -10.454316 -10.119829 1.8369559 -235.40417 0 2028600 -235.4042 -235.4042 0.97289538 0.10048582 0.1500404 2.6681599 -235.4042 0 2028700 -235.40421 -235.40421 0.13903444 0.53596536 0.15660004 -0.27546207 -235.40421 0 2028800 -235.40421 -235.40421 -0.0042744236 0.00017681121 0.00055369453 -0.013553777 -235.40421 0 2028900 -235.40421 -235.40421 0.035411202 0.032064071 0.038353246 0.03581629 -235.40421 0 2029000 -235.40421 -235.40421 -0.0094448077 -0.012804244 -0.0086059128 -0.0069242668 -235.40421 0 2029100 -235.40421 -235.40421 0.00025727017 0.00058879843 0.00028209987 -9.9087802e-05 -235.40421 0 2029200 -235.40421 -235.40421 -1.5485763e-06 -1.46543e-05 1.6092733e-05 -6.0841613e-06 -235.40421 0 2029254 -235.40421 -235.40421 1.4594621e-09 -1.2226355e-07 5.1986189e-08 7.4655742e-08 -235.40421 0 Loop time of 0.523691 on 1 procs for 1163 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 = -235.402207089 -235.404206447 -235.404206447 Force two-norm initial, final = 0.61738 8.55013e-10 Force max component initial, final = 0.535246 2.6202e-10 Final line search alpha, max atom move = 0.5 1.3101e-10 Iterations, force evaluations = 1163 2323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27306 | 0.27306 | 0.27306 | 0.0 | 52.14 Neigh | 0.15568 | 0.15568 | 0.15568 | 0.0 | 29.73 Comm | 0.032619 | 0.032619 | 0.032619 | 0.0 | 6.23 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.04 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.20 Other | | 0.06109 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 757 Dangerous builds = 680 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2029254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029254 -235.38711 -235.38711 97.281824 14.713555 99.893887 177.23803 -235.38711 0 2029300 -235.38792 -235.38792 -6.0459496 -5.426174 -5.5031913 -7.2084834 -235.38792 0 2029400 -235.38793 -235.38793 -1.944621 -4.360614 -3.8111065 2.3378576 -235.38793 0 2029500 -235.38795 -235.38795 2.2504326 3.4549771 3.1748371 0.12148367 -235.38795 0 2029600 -235.38796 -235.38796 -3.0461544 -2.4342854 -2.538059 -4.1661188 -235.38796 0 2029700 -235.38797 -235.38797 -1.3332342 -2.9003645 -2.5440734 1.4447352 -235.38797 0 2029800 -235.38798 -235.38798 -2.0812695 -1.790352 -1.8307298 -2.6227267 -235.38798 0 2029900 -235.38802 -235.38802 0.099242115 -2.8722955 2.4590982 0.7109236 -235.38802 0 2030000 -235.38803 -235.38803 -0.16994321 -0.27285484 -0.13258997 -0.10438482 -235.38803 0 2030100 -235.38803 -235.38803 -0.097460137 -0.049333967 -0.04098845 -0.20205799 -235.38803 0 2030200 -235.38803 -235.38803 0.0088095039 -0.0064285159 -2.4050768e-06 0.032859433 -235.38803 0 2030300 -235.38803 -235.38803 0.016542353 0.018640269 0.010508104 0.020478686 -235.38803 0 2030400 -235.38803 -235.38803 2.7702515e-05 -0.00045139301 -9.4921569e-05 0.00062942213 -235.38803 0 2030500 -235.38803 -235.38803 0.001212937 -2.9270882e-05 0.00094553191 0.0027225501 -235.38803 0 2030600 -235.38803 -235.38803 4.6684333e-05 4.5501225e-05 4.4905475e-05 4.9646299e-05 -235.38803 0 2030648 -235.38803 -235.38803 -4.7283991e-06 -4.9789798e-06 -6.3758257e-06 -2.8303919e-06 -235.38803 0 Loop time of 0.650138 on 1 procs for 1394 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.387112493 -235.388029269 -235.388029269 Force two-norm initial, final = 0.442275 1.89082e-08 Force max component initial, final = 0.379734 1.36587e-08 Final line search alpha, max atom move = 1 1.36587e-08 Iterations, force evaluations = 1394 2786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33309 | 0.33309 | 0.33309 | 0.0 | 51.23 Neigh | 0.20052 | 0.20052 | 0.20052 | 0.0 | 30.84 Comm | 0.040247 | 0.040247 | 0.040247 | 0.0 | 6.19 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.04 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.20 Other | | 0.07478 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 936 Dangerous builds = 822 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2030648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030648 -235.36221 -235.36221 58.883678 -27.587102 71.776956 132.46118 -235.36221 0 2030700 -235.36272 -235.36272 -2.7828807 -1.5466326 -1.9765562 -4.8254533 -235.36272 0 2030800 -235.36276 -235.36276 0.55214958 -0.10446105 0.86689523 0.89401456 -235.36276 0 2030900 -235.36276 -235.36276 -0.13344374 -0.015443063 -0.29705743 -0.087830742 -235.36276 0 2031000 -235.36276 -235.36276 0.0062714741 0.027501662 0.027973417 -0.036660656 -235.36276 0 2031100 -235.36276 -235.36276 -0.0010493488 -0.0023673467 0.0063549049 -0.0071356045 -235.36276 0 2031200 -235.36276 -235.36276 -0.017085743 -0.0046479737 -0.011158097 -0.035451159 -235.36276 0 2031216 -235.36276 -235.36276 -0.0039062666 -0.005647873 -0.0032533152 -0.0028176115 -235.36276 0 Loop time of 0.213107 on 1 procs for 568 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.362210139 -235.362764462 -235.362764462 Force two-norm initial, final = 0.332403 1.56484e-05 Force max component initial, final = 0.283849 1.21093e-05 Final line search alpha, max atom move = 1 1.21093e-05 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13698 | 0.13698 | 0.13698 | 0.0 | 64.28 Neigh | 0.032788 | 0.032788 | 0.032788 | 0.0 | 15.39 Comm | 0.011702 | 0.011702 | 0.011702 | 0.0 | 5.49 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.05 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.25 Other | | 0.031 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 148 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2031216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031216 -235.33031 -235.33031 40.475405 -41.935039 36.279227 127.08203 -235.33031 0 2031300 -235.33084 -235.33084 5.1694209 8.628627 6.9249413 -0.045305562 -235.33084 0 2031400 -235.33089 -235.33089 -5.8934001 -5.1491299 -5.452573 -7.0784974 -235.33089 0 2031500 -235.3309 -235.3309 -1.7918633 -4.221147 -3.0632556 1.9088128 -235.3309 0 2031600 -235.33091 -235.33091 2.6548833 3.6481841 3.1585138 1.1579521 -235.33091 0 2031700 -235.33093 -235.33093 -2.5697134 -3.1468677 -2.8526346 -1.709638 -235.33093 0 2031800 -235.33095 -235.33095 0.23017652 0.60532366 0.30883766 -0.22363178 -235.33095 0 2031900 -235.33095 -235.33095 0.32756854 0.13452155 0.12208204 0.72610204 -235.33095 0 2032000 -235.33095 -235.33095 0.006800572 -0.00080547726 0.013271145 0.0079360482 -235.33095 0 2032076 -235.33095 -235.33095 0.0062389914 -0.0040096827 0.0128901 0.009836557 -235.33095 0 Loop time of 0.438845 on 1 procs for 860 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 = -235.330310681 -235.330952039 -235.330952039 Force two-norm initial, final = 0.302994 3.69533e-05 Force max component initial, final = 0.27235 2.76235e-05 Final line search alpha, max atom move = 1 2.76235e-05 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19214 | 0.19214 | 0.19214 | 0.0 | 43.78 Neigh | 0.17446 | 0.17446 | 0.17446 | 0.0 | 39.75 Comm | 0.028788 | 0.028788 | 0.028788 | 0.0 | 6.56 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.15 Other | | 0.04267 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5855 Ave neighs/atom = 50.4741 Neighbor list builds = 848 Dangerous builds = 741 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2032076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032076 -235.2994 -235.2994 74.947008 15.365057 26.453272 183.02269 -235.2994 0 2032100 -235.30073 -235.30073 1.5132746 0.13283833 -3.7942468 8.2012322 -235.30073 0 2032200 -235.30083 -235.30083 -1.6835363 0.18472069 -0.73376229 -4.5015673 -235.30083 0 2032300 -235.30084 -235.30084 2.6320341 1.2503244 1.917529 4.7282487 -235.30084 0 2032400 -235.30085 -235.30085 -2.3632872 -3.3024693 -2.8335273 -0.95386505 -235.30085 0 2032500 -235.3009 -235.3009 -0.91433067 -0.22355165 -0.740284 -1.7791564 -235.3009 0 2032600 -235.30092 -235.30092 -5.8736098 -7.3350993 -6.5997869 -3.6859433 -235.30092 0 2032700 -235.30092 -235.30092 0.040070164 0.11050972 -0.01738019 0.027080956 -235.30092 0 2032800 -235.30092 -235.30092 -0.030808276 0.23440109 -0.13543239 -0.19139353 -235.30092 0 2032900 -235.30092 -235.30092 0.011663147 0.0051350852 0.033975123 -0.0041207685 -235.30092 0 2033000 -235.30092 -235.30092 0.010690034 0.0079209298 0.025235317 -0.0010861435 -235.30092 0 2033100 -235.30092 -235.30092 0.0078134189 0.0063619691 0.0040340599 0.013044228 -235.30092 0 2033200 -235.30092 -235.30092 -0.00752894 -0.0091879014 -0.0028394431 -0.010559475 -235.30092 0 2033300 -235.30092 -235.30092 -0.01055699 -0.011221758 -0.013400806 -0.0070484057 -235.30092 0 2033400 -235.30092 -235.30092 -0.0072888689 -0.007045228 -0.0024556084 -0.01236577 -235.30092 0 2033500 -235.30092 -235.30092 0.01541566 0.0071995238 0.010702729 0.028344727 -235.30092 0 2033600 -235.30092 -235.30092 -0.0056278019 -0.0020077987 -0.0037961756 -0.011079431 -235.30092 0 2033700 -235.30092 -235.30092 0.00080880676 0.00024093469 0.00049880163 0.001686684 -235.30092 0 2033705 -235.30092 -235.30092 -0.0015606694 -0.0031727576 -0.0018357997 0.00032654912 -235.30092 0 Loop time of 0.588607 on 1 procs for 1629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.299396504 -235.300918716 -235.300918716 Force two-norm initial, final = 0.407656 7.90548e-06 Force max component initial, final = 0.392262 6.80072e-06 Final line search alpha, max atom move = 1 6.80072e-06 Iterations, force evaluations = 1629 3257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34572 | 0.34572 | 0.34572 | 0.0 | 58.74 Neigh | 0.13326 | 0.13326 | 0.13326 | 0.0 | 22.64 Comm | 0.033683 | 0.033683 | 0.033683 | 0.0 | 5.72 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.05 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.22 Other | | 0.07438 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5855 Ave neighs/atom = 50.4741 Neighbor list builds = 660 Dangerous builds = 565 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2033705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033705 -235.28112 -235.28112 116.8204 97.522713 20.471467 232.46703 -235.28112 0 2033800 -235.28323 -235.28323 -29.381191 -38.314664 -34.919501 -14.909407 -235.28323 0 2033900 -235.28352 -235.28352 -6.5616773 -0.69558303 -3.0543444 -15.935104 -235.28352 0 2034000 -235.28362 -235.28362 5.8084962 1.2962387 2.9742316 13.155018 -235.28362 0 2034100 -235.28368 -235.28368 -7.5491749 -9.7712771 -8.9882433 -3.8880044 -235.28368 0 2034200 -235.28371 -235.28371 -2.7407779 -0.36175219 -1.2483996 -6.612182 -235.28371 0 2034300 -235.28373 -235.28373 3.3484873 1.481741 2.1652078 6.3985131 -235.28373 0 2034400 -235.28374 -235.28374 -4.4197513 -5.6385215 -5.2128842 -2.4078481 -235.28374 0 2034500 -235.28386 -235.28386 -3.091992 -3.7675503 -5.7435013 0.23507549 -235.28386 0 2034600 -235.28387 -235.28387 0.36298847 0.25064035 0.59339948 0.24492557 -235.28387 0 2034700 -235.28387 -235.28387 -0.02053447 -0.016179797 -0.063374207 0.017950595 -235.28387 0 2034800 -235.28387 -235.28387 0.0091503729 0.010843136 0.013138827 0.0034691558 -235.28387 0 2034900 -235.28387 -235.28387 -0.00090231678 -0.0053252511 -0.0098328027 0.012451103 -235.28387 0 2034908 -235.28387 -235.28387 -0.026083625 -0.025745277 -0.021364738 -0.031140861 -235.28387 0 Loop time of 0.599346 on 1 procs for 1203 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 = -235.281118369 -235.283871495 -235.283871495 Force two-norm initial, final = 0.554127 0.00010048 Force max component initial, final = 0.498306 6.67424e-05 Final line search alpha, max atom move = 1 6.67424e-05 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26322 | 0.26322 | 0.26322 | 0.0 | 43.92 Neigh | 0.23919 | 0.23919 | 0.23919 | 0.0 | 39.91 Comm | 0.038851 | 0.038851 | 0.038851 | 0.0 | 6.48 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.04 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.15 Other | | 0.05695 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 1250 Dangerous builds = 1109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2034908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034908 -235.28012 -235.28012 63.425461 59.003727 8.4156905 122.85696 -235.28012 0 2035000 -235.28066 -235.28066 7.6979356 3.2375781 4.0451505 15.811078 -235.28066 0 2035100 -235.28071 -235.28071 -6.9205261 -8.7364334 -8.4228506 -3.6022944 -235.28071 0 2035200 -235.28073 -235.28073 -1.9089846 -0.18364383 -0.49970931 -5.0436006 -235.28073 0 2035300 -235.28077 -235.28077 -0.86136854 -0.81267216 -0.90784076 -0.86359271 -235.28077 0 2035400 -235.28078 -235.28078 0.38718868 0.48767662 0.19453046 0.47935897 -235.28078 0 2035500 -235.28078 -235.28078 -0.10586181 -0.14388618 -0.060733939 -0.11296531 -235.28078 0 2035600 -235.28078 -235.28078 -0.073034552 -0.031848774 -0.04838383 -0.13887105 -235.28078 0 2035700 -235.28078 -235.28078 -0.00014194186 -0.00012810587 -0.00032063309 2.291339e-05 -235.28078 0 2035723 -235.28078 -235.28078 -3.8780798e-05 -7.9493595e-05 3.4494796e-05 -7.1343594e-05 -235.28078 0 Loop time of 0.377382 on 1 procs for 815 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 = -235.280119235 -235.280780745 -235.280780745 Force two-norm initial, final = 0.298939 2.49169e-07 Force max component initial, final = 0.263416 1.70422e-07 Final line search alpha, max atom move = 1 1.70422e-07 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18439 | 0.18439 | 0.18439 | 0.0 | 48.86 Neigh | 0.12829 | 0.12829 | 0.12829 | 0.0 | 34.00 Comm | 0.023576 | 0.023576 | 0.023576 | 0.0 | 6.25 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.04 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.17 Other | | 0.04034 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 626 Dangerous builds = 549 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2035723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035723 -235.28033 -235.28033 4.1823273 -1.8524253 1.3929492 13.006458 -235.28033 0 2035800 -235.28033 -235.28033 0.60217916 0.63904973 0.50157994 0.66590782 -235.28033 0 2035900 -235.28033 -235.28033 -0.041080697 -0.033498863 -0.045482703 -0.044260525 -235.28033 0 2036000 -235.28033 -235.28033 -0.029527871 -0.047477608 0.027526786 -0.06863279 -235.28033 0 2036098 -235.28033 -235.28033 0.005024033 0.0060712715 0.0037678787 0.0052329489 -235.28033 0 Loop time of 0.115521 on 1 procs for 375 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.28032607 -235.280333522 -235.280333522 Force two-norm initial, final = 0.029032 1.9836e-05 Force max component initial, final = 0.0278899 1.30191e-05 Final line search alpha, max atom move = 1 1.30191e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082138 | 0.082138 | 0.082138 | 0.0 | 71.10 Neigh | 0.0085928 | 0.0085928 | 0.0085928 | 0.0 | 7.44 Comm | 0.0060775 | 0.0060775 | 0.0060775 | 0.0 | 5.26 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.05 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.26 Other | | 0.01835 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 46 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2036098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036098 -235.28085 -235.28085 -4.8083992 2.2513418 -1.5377609 -15.138779 -235.28085 0 2036100 -235.28085 -235.28085 -6.8279888 -6.9259309 -7.1934261 -6.3646095 -235.28085 0 2036200 -235.28086 -235.28086 -0.55596514 -0.94148724 -0.18024195 -0.54616624 -235.28086 0 2036300 -235.28086 -235.28086 -0.035162115 -0.053591715 -0.010741693 -0.041152938 -235.28086 0 2036400 -235.28086 -235.28086 -0.016273689 -0.023848138 -0.031645824 0.006672895 -235.28086 0 2036481 -235.28086 -235.28086 0.0050689092 0.0046264484 0.0052200041 0.0053602752 -235.28086 0 Loop time of 0.117815 on 1 procs for 383 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.280851081 -235.280861351 -235.280861351 Force two-norm initial, final = 0.0338072 1.94357e-05 Force max component initial, final = 0.0324625 1.14946e-05 Final line search alpha, max atom move = 1 1.14946e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086064 | 0.086064 | 0.086064 | 0.0 | 73.05 Neigh | 0.0057433 | 0.0057433 | 0.0057433 | 0.0 | 4.87 Comm | 0.0063348 | 0.0063348 | 0.0063348 | 0.0 | 5.38 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.06 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.26 Other | | 0.0193 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2036481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036481 -235.2839 -235.2839 -56.191811 -49.987643 -6.0284943 -112.5593 -235.2839 0 2036500 -235.28407 -235.28407 17.37201 26.2578 24.78684 1.0713889 -235.28407 0 2036600 -235.28441 -235.28441 -15.291119 -13.210389 -13.863642 -18.799327 -235.28441 0 2036700 -235.28451 -235.28451 -3.9755701 -9.080192 -7.2171379 4.3706196 -235.28451 0 2036800 -235.28454 -235.28454 2.4571638 4.3378074 3.6808568 -0.64717287 -235.28454 0 2036900 -235.2846 -235.2846 1.2883774 1.2727876 1.2808267 1.3115179 -235.2846 0 2037000 -235.28461 -235.28461 -1.0148314 -0.97975969 -1.1567995 -0.90793513 -235.28461 0 2037100 -235.28461 -235.28461 -0.059135514 -0.024286888 -0.064965162 -0.088154493 -235.28461 0 2037200 -235.28461 -235.28461 -0.0068697226 -0.10703431 0.071096588 0.015328556 -235.28461 0 2037300 -235.28461 -235.28461 -0.0076983328 -0.0056477885 -0.021170187 0.0037229772 -235.28461 0 2037400 -235.28461 -235.28461 -0.0029501553 -0.006325398 -0.0029684124 0.00044334448 -235.28461 0 2037500 -235.28461 -235.28461 -0.02211112 -0.019142679 -0.013662422 -0.03352826 -235.28461 0 2037542 -235.28461 -235.28461 -0.0086416449 -0.0085485993 -0.0088334676 -0.0085428677 -235.28461 0 Loop time of 0.451957 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.283902592 -235.284614375 -235.284614375 Force two-norm initial, final = 0.270179 3.4152e-05 Force max component initial, final = 0.241362 1.89327e-05 Final line search alpha, max atom move = 1 1.89327e-05 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2343 | 0.2343 | 0.2343 | 0.0 | 51.84 Neigh | 0.13806 | 0.13806 | 0.13806 | 0.0 | 30.55 Comm | 0.027525 | 0.027525 | 0.027525 | 0.0 | 6.09 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.04 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.19 Other | | 0.05103 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 730 Dangerous builds = 639 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2037542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037542 -235.30026 -235.30026 -112.14849 -97.34714 -13.264242 -225.83409 -235.30026 0 2037600 -235.30171 -235.30171 30.750384 10.32614 19.444935 62.480075 -235.30171 0 2037700 -235.3025 -235.3025 -25.400462 -33.697788 -29.626232 -12.877364 -235.3025 0 2037800 -235.30273 -235.30273 -6.5563527 -0.76449329 -3.4378642 -15.4667 -235.30273 0 2037900 -235.30281 -235.30281 3.4436215 -2.0558682 0.59466678 11.792066 -235.30281 0 2038000 -235.30285 -235.30285 -7.3780304 -9.8224024 -8.5968125 -3.7148765 -235.30285 0 2038100 -235.30288 -235.30288 -2.7383747 -0.23430384 -1.4316402 -6.54918 -235.30288 0 2038200 -235.3029 -235.3029 3.40068 1.4408842 2.3799677 6.3811881 -235.3029 0 2038300 -235.303 -235.303 1.1544131 -0.09035039 0.55071863 3.002871 -235.303 0 2038400 -235.30303 -235.30303 -20.214556 -15.941817 -17.860423 -26.841427 -235.30303 0 2038500 -235.30304 -235.30304 0.71115532 0.35550709 0.52507336 1.2528855 -235.30304 0 2038600 -235.30304 -235.30304 0.13528355 0.25547162 0.099415686 0.050963349 -235.30304 0 2038700 -235.30304 -235.30304 0.001041482 0.0059035673 -0.0048002839 0.0020211627 -235.30304 0 2038800 -235.30304 -235.30304 0.015348775 0.024956136 0.0035507714 0.017539418 -235.30304 0 2038900 -235.30304 -235.30304 0.005933035 -0.00043736555 0.0055078428 0.012728628 -235.30304 0 2039000 -235.30304 -235.30304 -0.0010213869 -0.00020026548 -0.0032096673 0.00034577197 -235.30304 0 2039100 -235.30304 -235.30304 0.00034576443 0.0019868608 0.0006008736 -0.0015504411 -235.30304 0 2039200 -235.30304 -235.30304 3.5195209e-06 9.5770105e-06 -5.0485012e-05 5.1466565e-05 -235.30304 0 2039300 -235.30304 -235.30304 1.6487376e-06 3.5224663e-06 -3.2276573e-07 1.7465123e-06 -235.30304 0 2039335 -235.30304 -235.30304 0.00011928878 0.00012867536 0.00011989104 0.00010929995 -235.30304 0 Loop time of 0.859454 on 1 procs for 1793 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 = -235.30026264 -235.303040015 -235.303040015 Force two-norm initial, final = 0.539733 4.46497e-07 Force max component initial, final = 0.484198 2.75958e-07 Final line search alpha, max atom move = 1 2.75958e-07 Iterations, force evaluations = 1793 3585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43518 | 0.43518 | 0.43518 | 0.0 | 50.63 Neigh | 0.2771 | 0.2771 | 0.2771 | 0.0 | 32.24 Comm | 0.052274 | 0.052274 | 0.052274 | 0.0 | 6.08 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.04 Modify | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 0.18 Other | | 0.09304 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1332 Dangerous builds = 1181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2039335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039335 -235.33214 -235.33214 -74.19856 -19.805425 -20.365985 -182.42427 -235.33214 0 2039400 -235.33306 -235.33306 -31.321662 -27.090537 -28.567164 -38.307285 -235.33306 0 2039500 -235.33342 -235.33342 -7.1996599 -16.724724 -12.394275 7.5200191 -235.33342 0 2039600 -235.3335 -235.3335 3.7036918 6.4408993 5.1822808 -0.51210468 -235.3335 0 2039700 -235.33354 -235.33354 -6.192643 -5.7103008 -5.8697598 -6.9978685 -235.33354 0 2039800 -235.33363 -235.33363 -1.8082407 -1.2023075 -2.4095059 -1.8129089 -235.33363 0 2039900 -235.33364 -235.33364 -0.060696173 -0.061423886 -0.028665515 -0.091999118 -235.33364 0 2040000 -235.33364 -235.33364 -0.05036074 -0.016072348 -0.049875432 -0.085134441 -235.33364 0 2040100 -235.33364 -235.33364 0.024145405 0.025372708 0.034756369 0.012307138 -235.33364 0 2040200 -235.33364 -235.33364 0.0073095543 0.025276706 -0.014476664 0.011128621 -235.33364 0 2040282 -235.33364 -235.33364 0.010957834 0.016956445 0.014719901 0.0011971554 -235.33364 0 Loop time of 0.422172 on 1 procs for 947 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.332135392 -235.333642019 -235.333642019 Force two-norm initial, final = 0.405885 4.87261e-05 Force max component initial, final = 0.39103 3.63413e-05 Final line search alpha, max atom move = 1 3.63413e-05 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2065 | 0.2065 | 0.2065 | 0.0 | 48.91 Neigh | 0.14243 | 0.14243 | 0.14243 | 0.0 | 33.74 Comm | 0.026464 | 0.026464 | 0.026464 | 0.0 | 6.27 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.17 Other | | 0.04593 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 720 Dangerous builds = 627 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2040282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040282 -235.36455 -235.36455 -41.074365 36.946373 -35.369734 -124.79974 -235.36455 0 2040300 -235.36479 -235.36479 -29.1988 -26.428203 -27.009287 -34.15891 -235.36479 0 2040400 -235.36505 -235.36505 -5.2544047 -12.29091 -9.8557276 6.3834229 -235.36505 0 2040500 -235.3651 -235.3651 2.5901583 4.6514301 3.9194148 -0.80036988 -235.3651 0 2040600 -235.36512 -235.36512 -3.7664438 -3.0733921 -3.2743863 -4.951553 -235.36512 0 2040700 -235.36516 -235.36516 0.53997072 0.93650929 1.5272735 -0.84387068 -235.36516 0 2040800 -235.36517 -235.36517 -0.01223606 0.00099760965 -0.036026465 -0.0016793246 -235.36517 0 2040900 -235.36517 -235.36517 0.074523206 0.10579827 0.07544163 0.042329716 -235.36517 0 2041000 -235.36517 -235.36517 0.0049225041 -0.0010109877 0.0097685192 0.0060099807 -235.36517 0 2041100 -235.36517 -235.36517 -0.00079521963 -0.0077718784 -0.0025474967 0.0079337162 -235.36517 0 2041165 -235.36517 -235.36517 3.9849096e-05 0.0031489543 0.0036613402 -0.0066907472 -235.36517 0 Loop time of 0.449605 on 1 procs for 883 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 = -235.364551047 -235.365170828 -235.365170828 Force two-norm initial, final = 0.294828 2.00928e-05 Force max component initial, final = 0.267474 1.43433e-05 Final line search alpha, max atom move = 1 1.43433e-05 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2214 | 0.2214 | 0.2214 | 0.0 | 49.24 Neigh | 0.14806 | 0.14806 | 0.14806 | 0.0 | 32.93 Comm | 0.028036 | 0.028036 | 0.028036 | 0.0 | 6.24 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.04 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.18 Other | | 0.05112 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 668 Dangerous builds = 590 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2041165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041165 -235.38918 -235.38918 -61.359326 19.955709 -73.672913 -130.36077 -235.38918 0 2041200 -235.38969 -235.38969 1.7053955 -0.85443347 -0.44885132 6.4194712 -235.38969 0 2041300 -235.38971 -235.38971 0.74412055 0.48772001 1.2110598 0.53358186 -235.38971 0 2041400 -235.38972 -235.38972 4.1690911 4.7613077 5.8858578 1.8601077 -235.38972 0 2041500 -235.38972 -235.38972 1.3809335 0.53386679 2.3597688 1.2491649 -235.38972 0 2041600 -235.38972 -235.38972 -0.061954125 -0.038529002 -0.071211019 -0.076122354 -235.38972 0 2041681 -235.38972 -235.38972 8.5323899e-05 -0.00058506195 -0.0009665498 0.0018075834 -235.38972 0 Loop time of 0.176479 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.38917786 -235.389718588 -235.389718588 Force two-norm initial, final = 0.327529 1.16049e-05 Force max component initial, final = 0.279375 3.87438e-06 Final line search alpha, max atom move = 1 3.87438e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12037 | 0.12037 | 0.12037 | 0.0 | 68.20 Neigh | 0.019939 | 0.019939 | 0.019939 | 0.0 | 11.30 Comm | 0.0092702 | 0.0092702 | 0.0092702 | 0.0 | 5.25 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.05 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.24 Other | | 0.02638 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2041681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041681 -235.40428 -235.40428 -98.876157 -23.604699 -103.16344 -169.86033 -235.40428 0 2041700 -235.40503 -235.40503 -13.390186 -17.014857 -8.6689959 -14.486705 -235.40503 0 2041800 -235.40515 -235.40515 1.7632072 6.1944557 -2.1770605 1.2722263 -235.40515 0 2041900 -235.40517 -235.40517 -1.0042137 -1.8610942 -1.4354511 0.28390417 -235.40517 0 2042000 -235.40517 -235.40517 0.054013651 0.033356519 0.035972889 0.092711544 -235.40517 0 2042100 -235.40517 -235.40517 0.06588446 0.098852798 0.073964111 0.02483647 -235.40517 0 2042200 -235.40517 -235.40517 -0.0098538265 -0.023299974 0.013495719 -0.019757224 -235.40517 0 2042284 -235.40517 -235.40517 -0.0045024406 -0.013366214 -0.0013293217 0.0011882136 -235.40517 0 Loop time of 0.201352 on 1 procs for 603 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 = -235.40428309 -235.405171098 -235.405171098 Force two-norm initial, final = 0.433254 3.46071e-05 Force max component initial, final = 0.363987 2.86264e-05 Final line search alpha, max atom move = 1 2.86264e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13341 | 0.13341 | 0.13341 | 0.0 | 66.26 Neigh | 0.02708 | 0.02708 | 0.02708 | 0.0 | 13.45 Comm | 0.010958 | 0.010958 | 0.010958 | 0.0 | 5.44 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.05 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.23 Other | | 0.02935 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 126 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2042284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042284 -235.41185 -235.41185 -135.51265 -65.098447 -118.39761 -223.04188 -235.41185 0 2042300 -235.41223 -235.41223 -27.115284 -49.606428 -46.421911 14.682486 -235.41223 0 2042400 -235.41342 -235.41342 -5.6338497 -2.5286218 -2.3949025 -11.978025 -235.41342 0 2042500 -235.41347 -235.41347 6.4140194 5.6603343 5.6121574 7.9695665 -235.41347 0 2042600 -235.41351 -235.41351 1.6926063 7.732887 8.0212983 -10.676366 -235.41351 0 2042700 -235.41363 -235.41363 -4.642223 0.55239826 0.82301635 -15.302084 -235.41363 0 2042800 -235.41366 -235.41366 -0.094610904 -0.10990376 -0.02377362 -0.15015533 -235.41366 0 2042900 -235.41366 -235.41366 -0.15712496 -0.47695312 -0.23328968 0.23886792 -235.41366 0 2043000 -235.41366 -235.41366 0.052273198 -0.014511767 -0.00086117642 0.17219254 -235.41366 0 2043067 -235.41366 -235.41366 -0.012168899 -0.018556457 -0.0032094513 -0.014740788 -235.41366 0 Loop time of 0.403621 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.411852649 -235.413660403 -235.413660403 Force two-norm initial, final = 0.564996 6.21676e-05 Force max component initial, final = 0.477861 3.97359e-05 Final line search alpha, max atom move = 1 3.97359e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17905 | 0.17905 | 0.17905 | 0.0 | 44.36 Neigh | 0.15741 | 0.15741 | 0.15741 | 0.0 | 39.00 Comm | 0.026285 | 0.026285 | 0.026285 | 0.0 | 6.51 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.16 Other | | 0.04011 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 765 Dangerous builds = 713 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2043067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043067 -235.41646 -235.41646 -154.11222 -85.566428 -119.27096 -257.49927 -235.41646 0 2043100 -235.41738 -235.41738 -54.989859 -67.797685 -69.826942 -27.344951 -235.41738 0 2043200 -235.4189 -235.4189 -9.1175976 -4.0386756 -3.1653758 -20.148741 -235.4189 0 2043300 -235.41901 -235.41901 8.2785958 6.7153495 6.4547888 11.665649 -235.41901 0 2043400 -235.41926 -235.41926 0.7696061 2.2265322 2.4935632 -2.411277 -235.41926 0 2043500 -235.41931 -235.41931 -1.3510945 -1.2721444 -1.4226838 -1.3584552 -235.41931 0 2043600 -235.41932 -235.41932 -0.012326678 -0.031839546 -0.0076876138 0.0025471249 -235.41932 0 2043700 -235.41932 -235.41932 0.12992247 0.069203573 0.40988372 -0.08931988 -235.41932 0 2043800 -235.41932 -235.41932 -0.015472212 -0.015273226 -0.013867302 -0.017276108 -235.41932 0 2043900 -235.41932 -235.41932 -0.010406172 -0.0074668656 -0.019593788 -0.0041578613 -235.41932 0 2044000 -235.41932 -235.41932 -0.0044082578 -0.0052630777 -0.015466591 0.0075048958 -235.41932 0 2044100 -235.41932 -235.41932 -0.013735926 -0.010102933 -0.03134409 0.00023924434 -235.41932 0 2044200 -235.41932 -235.41932 -3.8123291e-05 6.0893408e-05 -5.9624762e-05 -0.00011563852 -235.41932 0 2044231 -235.41932 -235.41932 -0.00063991814 -0.00073550257 -0.00056664429 -0.00061760756 -235.41932 0 Loop time of 0.456742 on 1 procs for 1164 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.416457447 -235.419321083 -235.419321083 Force two-norm initial, final = 0.643287 2.42877e-06 Force max component initial, final = 0.551538 1.57454e-06 Final line search alpha, max atom move = 1 1.57454e-06 Iterations, force evaluations = 1164 2327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25475 | 0.25475 | 0.25475 | 0.0 | 55.77 Neigh | 0.11799 | 0.11799 | 0.11799 | 0.0 | 25.83 Comm | 0.027232 | 0.027232 | 0.027232 | 0.0 | 5.96 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.05 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.21 Other | | 0.0556 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 648 Dangerous builds = 595 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2044231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044231 -235.41833 -235.41833 -123.92022 -64.207375 -112.22884 -195.32445 -235.41833 0 2044300 -235.41965 -235.41965 -3.822211 -6.1933909 -2.4070854 -2.8661567 -235.41965 0 2044400 -235.41966 -235.41966 -0.96344615 -0.015388901 0.50672943 -3.381679 -235.41966 0 2044500 -235.4197 -235.4197 -0.37487826 -0.34424916 0.0065224835 -0.7869081 -235.4197 0 2044600 -235.41972 -235.41972 0.36559996 0.14941159 0.73773441 0.20965388 -235.41972 0 2044700 -235.41972 -235.41972 -0.009300252 -0.037547885 -0.0031733936 0.012820522 -235.41972 0 2044800 -235.41972 -235.41972 -0.011184711 0.037680484 -0.063547051 -0.0076875652 -235.41972 0 2044845 -235.41972 -235.41972 0.00075466284 0.0025817363 -0.0012156848 0.000897937 -235.41972 0 Loop time of 0.233852 on 1 procs for 614 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.418334122 -235.419719408 -235.419719408 Force two-norm initial, final = 0.507248 6.43699e-06 Force max component initial, final = 0.418236 5.52533e-06 Final line search alpha, max atom move = 1 5.52533e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13055 | 0.13055 | 0.13055 | 0.0 | 55.82 Neigh | 0.060573 | 0.060573 | 0.060573 | 0.0 | 25.90 Comm | 0.013941 | 0.013941 | 0.013941 | 0.0 | 5.96 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.04 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.18 Other | | 0.02828 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 347 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2044845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044845 -235.40574 -235.40574 -51.190619 -22.801405 -87.652081 -43.11837 -235.40574 0 2044900 -235.40579 -235.40579 2.8230232 3.4739595 4.0074715 0.98763868 -235.40579 0 2045000 -235.40579 -235.40579 -0.19441168 0.097629096 -0.74966369 0.068799548 -235.40579 0 2045100 -235.40579 -235.40579 0.087386672 0.11070437 0.098114103 0.053341542 -235.40579 0 2045200 -235.40579 -235.40579 0.2305007 0.28423245 0.16130909 0.24596057 -235.40579 0 2045300 -235.40579 -235.40579 -0.0028559571 -0.0015138921 -0.0022722752 -0.0047817039 -235.40579 0 2045400 -235.40579 -235.40579 -0.0011692493 -0.00075654331 6.935136e-05 -0.0028205559 -235.40579 0 2045445 -235.40579 -235.40579 0.0025784676 0.00023244549 0.0063919235 0.001111034 -235.40579 0 Loop time of 0.161406 on 1 procs for 600 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 = -235.405739208 -235.405793832 -235.405793832 Force two-norm initial, final = 0.21486 1.40594e-05 Force max component initial, final = 0.187641 1.36865e-05 Final line search alpha, max atom move = 1 1.36865e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11668 | 0.11668 | 0.11668 | 0.0 | 72.29 Neigh | 0.010058 | 0.010058 | 0.010058 | 0.0 | 6.23 Comm | 0.0085421 | 0.0085421 | 0.0085421 | 0.0 | 5.29 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.06 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.28 Other | | 0.02558 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 56 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2045445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045445 -235.37424 -235.37424 36.959144 18.203806 -37.869465 130.54309 -235.37424 0 2045500 -235.37518 -235.37518 -18.629412 -21.011912 -24.989417 -9.8869068 -235.37518 0 2045600 -235.3753 -235.3753 -3.7782481 -2.1989216 0.12586256 -9.2616854 -235.3753 0 2045700 -235.37534 -235.37534 3.3116183 2.0516162 0.19420455 7.6890342 -235.37534 0 2045800 -235.37535 -235.37535 -4.4403393 -4.9606059 -5.8543523 -2.5060596 -235.37535 0 2045900 -235.37537 -235.37537 -1.4026392 -0.6870037 0.36835172 -3.8892656 -235.37537 0 2046000 -235.37537 -235.37537 2.4046589 1.8657971 1.1009458 4.2472339 -235.37537 0 2046100 -235.37538 -235.37538 -2.9522828 -3.030963 -3.2189895 -2.6068958 -235.37538 0 2046200 -235.37542 -235.37542 0.25175873 0.85435596 -0.029590319 -0.069489455 -235.37542 0 2046300 -235.37542 -235.37542 -0.10413629 0.10547595 0.35830654 -0.77619137 -235.37542 0 2046400 -235.37542 -235.37542 0.0011826465 -0.047393062 0.082156487 -0.031215485 -235.37542 0 2046500 -235.37542 -235.37542 0.0006215544 0.0027656093 -0.0073847768 0.0064838307 -235.37542 0 2046600 -235.37542 -235.37542 -1.9120663e-05 -1.4917161e-05 -3.7761717e-05 -4.6831111e-06 -235.37542 0 2046611 -235.37542 -235.37542 -4.3092234e-06 -5.2094508e-06 -1.818902e-06 -5.8993174e-06 -235.37542 0 Loop time of 0.592818 on 1 procs for 1166 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.374243085 -235.375424734 -235.375424734 Force two-norm initial, final = 0.303534 1.83192e-08 Force max component initial, final = 0.27943 1.26234e-08 Final line search alpha, max atom move = 1 1.26234e-08 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26466 | 0.26466 | 0.26466 | 0.0 | 44.64 Neigh | 0.2283 | 0.2283 | 0.2283 | 0.0 | 38.51 Comm | 0.038772 | 0.038772 | 0.038772 | 0.0 | 6.54 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.16 Other | | 0.05991 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1146 Dangerous builds = 1026 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2046611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046611 -235.33317 -235.33317 160.71161 79.748687 62.613824 339.77233 -235.33317 0 2046700 -235.338 -235.338 -18.346951 -27.978028 -41.899834 14.837009 -235.338 0 2046800 -235.3385 -235.3385 10.817225 13.533877 17.439802 1.477997 -235.3385 0 2046900 -235.33876 -235.33876 -15.955773 -14.949391 -13.999228 -18.9187 -235.33876 0 2047000 -235.3389 -235.3389 -7.437751 -11.424267 -16.706076 5.8170896 -235.3389 0 2047100 -235.339 -235.339 5.3567425 6.7849636 8.7043781 0.5808858 -235.339 0 2047200 -235.33908 -235.33908 -9.4228738 -8.8056829 -8.2622201 -11.200718 -235.33908 0 2047300 -235.33913 -235.33913 -4.792733 -7.3786612 -10.724306 3.724768 -235.33913 0 2047400 -235.33918 -235.33918 3.6495552 4.6480451 5.9659669 0.3346536 -235.33918 0 2047500 -235.33921 -235.33921 -6.836017 -6.3798277 -5.9865561 -8.1416671 -235.33921 0 2047600 -235.33924 -235.33924 -3.5986243 -5.5482896 -8.0424306 2.7948472 -235.33924 0 2047700 -235.33927 -235.33927 2.7822778 3.5706462 4.6009202 0.17526696 -235.33927 0 2047800 -235.33929 -235.33929 -5.3101402 -4.928039 -4.593219 -6.4091625 -235.33929 0 2047900 -235.33931 -235.33931 -2.446713 -3.9343789 -5.8186521 2.4128919 -235.33931 0 2048000 -235.33933 -235.33933 2.300879 3.0318755 3.9782633 -0.10750169 -235.33933 0 2048100 -235.33934 -235.33934 -4.3368898 -3.9801993 -3.6536814 -5.3767888 -235.33934 0 2048200 -235.33936 -235.33936 -1.8782623 -3.0827424 -4.6012526 2.0492081 -235.33936 0 2048300 -235.33937 -235.33937 2.156127 2.7931406 3.6197888 0.055451556 -235.33937 0 2048400 -235.33938 -235.33938 -3.6222147 -3.2812593 -2.9570513 -4.6283335 -235.33938 0 2048500 -235.33939 -235.33939 -1.5971598 -2.6701681 -4.0172333 1.895922 -235.33939 0 2048600 -235.3394 -235.3394 2.2857636 2.8173134 3.5175499 0.52242761 -235.3394 0 2048700 -235.33941 -235.33941 -3.0433893 -2.7007323 -2.3607746 -4.068661 -235.33941 0 2048800 -235.33942 -235.33942 -1.4035236 -2.3579139 -3.5532571 1.7006003 -235.33942 0 2048900 -235.33943 -235.33943 2.5441662 2.9897039 3.5910864 1.0517083 -235.33943 0 2049000 -235.33943 -235.33943 -2.7738703 -2.3868627 -1.986816 -3.9479322 -235.33943 0 2049100 -235.33944 -235.33944 -1.3577061 -2.1885668 -3.2311999 1.3466485 -235.33944 0 2049200 -235.33945 -235.33945 2.9972753 3.3348816 3.8160483 1.8408959 -235.33945 0 2049300 -235.33946 -235.33946 -3.5682417 -2.640517 -1.6056986 -6.4585095 -235.33946 0 2049400 -235.33961 -235.33961 -0.02459286 0.057761794 -0.055433142 -0.076107231 -235.33961 0 2049500 -235.33961 -235.33961 0.096591529 0.13547207 0.058850022 0.095452498 -235.33961 0 2049600 -235.33961 -235.33961 0.043909997 0.051882261 0.034897477 0.044950253 -235.33961 0 2049700 -235.33961 -235.33961 0.020866426 0.015444198 0.033233961 0.013921118 -235.33961 0 2049800 -235.33961 -235.33961 0.01229186 0.011144856 0.013214622 0.012516102 -235.33961 0 2049900 -235.33961 -235.33961 -0.0055459638 -0.030681856 -0.0078579688 0.021901934 -235.33961 0 2050000 -235.33961 -235.33961 0.00058979524 0.003467537 0.00041934899 -0.0021175003 -235.33961 0 2050100 -235.33961 -235.33961 0.007998767 0.0031429951 0.0079454574 0.012907849 -235.33961 0 2050200 -235.33961 -235.33961 0.00026169425 0.00035016314 -0.00015709109 0.00059201071 -235.33961 0 2050300 -235.33961 -235.33961 2.0188586e-05 2.4453327e-05 1.7603945e-05 1.8508487e-05 -235.33961 0 2050400 -235.33961 -235.33961 1.8681109e-08 2.9246745e-08 2.4312879e-08 2.4837022e-09 -235.33961 0 2050450 -235.33961 -235.33961 6.0300904e-09 1.5935208e-08 5.8425209e-09 -3.6874578e-09 -235.33961 0 Loop time of 2.12007 on 1 procs for 3839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.333172341 -235.339610217 -235.339610217 Force two-norm initial, final = 0.775427 3.78684e-11 Force max component initial, final = 0.727345 3.41377e-11 Final line search alpha, max atom move = 1 3.41377e-11 Iterations, force evaluations = 3839 7676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8842 | 0.8842 | 0.8842 | 0.0 | 41.71 Neigh | 0.88824 | 0.88824 | 0.88824 | 0.0 | 41.90 Comm | 0.14222 | 0.14222 | 0.14222 | 0.0 | 6.71 Output | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.03 Modify | 0.0032218 | 0.0032218 | 0.0032218 | 0.0 | 0.15 Other | | 0.2015 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 4510 Dangerous builds = 4046 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2050450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050450 -235.3049 -235.3049 254.15596 131.38101 170.60424 460.48264 -235.3049 0 2050500 -235.31257 -235.31257 -11.475379 -22.253824 -20.512704 8.3403906 -235.31257 0 2050600 -235.31299 -235.31299 10.375395 13.82883 16.575556 0.72180051 -235.31299 0 2050700 -235.31326 -235.31326 -17.586185 -16.380833 -15.670459 -20.707262 -235.31326 0 2050800 -235.31344 -235.31344 -8.257476 -13.790696 -18.014187 7.0324545 -235.31344 0 2050900 -235.31358 -235.31358 6.0379981 8.1439258 9.7539184 0.21615014 -235.31358 0 2051000 -235.31368 -235.31368 -11.318102 -10.514311 -10.060491 -13.379504 -235.31368 0 2051100 -235.31376 -235.31376 -5.5998011 -9.372794 -12.165773 4.7391638 -235.31376 0 2051200 -235.31382 -235.31382 4.2669042 5.7947475 6.9350467 0.070918278 -235.31382 0 2051300 -235.31388 -235.31388 -8.4383351 -7.8261756 -7.4895404 -9.9992893 -235.31388 0 2051400 -235.31392 -235.31392 -4.2913994 -7.1951523 -9.3029608 3.6239148 -235.31392 0 2051500 -235.31396 -235.31396 3.345008 4.5623451 5.4558641 0.01681475 -235.31396 0 2051600 -235.314 -235.314 -6.8177484 -6.316443 -6.0464493 -8.090353 -235.314 0 2051700 -235.31403 -235.31403 -3.43797 -5.8114955 -7.5099812 3.0075667 -235.31403 0 2051800 -235.31405 -235.31405 2.7845655 3.8459726 4.6152508 -0.10752672 -235.31405 0 2051900 -235.31408 -235.31408 -5.6232367 -5.1665515 -4.9173968 -6.7857617 -235.31408 0 2052000 -235.3141 -235.3141 -2.5550754 -4.468128 -5.8232553 2.626157 -235.3141 0 2052100 -235.31412 -235.31412 2.4550381 3.439847 4.1474561 -0.22218876 -235.31412 0 2052200 -235.31413 -235.31413 -4.7906357 -4.3547341 -4.1122406 -5.9049323 -235.31413 0 2052300 -235.31415 -235.31415 -2.0249549 -3.6316988 -4.7623076 2.3191417 -235.31415 0 2052400 -235.31417 -235.31417 2.2758197 3.1796945 3.8268342 -0.17906953 -235.31417 0 2052500 -235.31418 -235.31418 -4.1992036 -3.7775681 -3.5390948 -5.2809478 -235.31418 0 2052600 -235.31419 -235.31419 -1.8681744 -3.3178713 -4.3344914 2.0478393 -235.31419 0 2052700 -235.3142 -235.3142 2.2736663 3.0532255 3.6131835 0.15458998 -235.3142 0 2052800 -235.31422 -235.31422 -3.6848002 -3.2764519 -3.0419162 -4.7360324 -235.31422 0 2052900 -235.31423 -235.31423 -1.660261 -2.9946895 -3.9269151 1.9408215 -235.31423 0 2053000 -235.31424 -235.31424 2.3690066 3.0498849 3.5422456 0.51488927 -235.31424 0 2053100 -235.31425 -235.31425 -3.1874093 -2.7867311 -2.5522476 -4.2232493 -235.31425 0 2053200 -235.31426 -235.31426 -1.4761491 -2.7051847 -3.5610513 1.8377886 -235.31426 0 2053300 -235.31426 -235.31426 2.5195755 3.1212623 3.5605421 0.87692218 -235.31426 0 2053400 -235.31427 -235.31427 -2.9426854 -2.5044952 -2.2421254 -4.0814356 -235.31427 0 2053500 -235.31428 -235.31428 -1.3975039 -2.5229561 -3.305679 1.6361236 -235.31428 0 2053600 -235.31429 -235.31429 2.7100046 3.2299584 3.6151582 1.2848972 -235.31429 0 2053700 -235.31449 -235.31449 -8.2575809 -3.8467166 -3.9922124 -16.933814 -235.31449 0 2053800 -235.31449 -235.31449 -0.31447863 0.45156777 -0.9142029 -0.48080076 -235.31449 0 2053900 -235.3145 -235.3145 -0.097972737 -0.00093903657 -0.23545975 -0.057519423 -235.3145 0 2054000 -235.3145 -235.3145 -0.013079561 0.0023995327 -0.044023578 0.0023853615 -235.3145 0 2054100 -235.3145 -235.3145 -0.049643798 -0.045875674 -0.062002063 -0.041053657 -235.3145 0 2054188 -235.3145 -235.3145 -0.004986138 -0.0095323474 -0.0042569659 -0.0011691006 -235.3145 0 Loop time of 2.19714 on 1 procs for 3738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.30490319 -235.31449601 -235.31449601 Force two-norm initial, final = 1.10457 3.39515e-05 Force max component initial, final = 0.986193 2.04382e-05 Final line search alpha, max atom move = 1 2.04382e-05 Iterations, force evaluations = 3738 7476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84818 | 0.84818 | 0.84818 | 0.0 | 38.60 Neigh | 1.0072 | 1.0072 | 1.0072 | 0.0 | 45.84 Comm | 0.15089 | 0.15089 | 0.15089 | 0.0 | 6.87 Output | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.03 Modify | 0.0031011 | 0.0031011 | 0.0031011 | 0.0 | 0.14 Other | | 0.1872 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 5374 Dangerous builds = 4810 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2054188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054188 -235.29111 -235.29111 228.36248 123.74437 174.68285 386.66022 -235.29111 0 2054200 -235.29495 -235.29495 -35.322605 -52.089521 -92.696763 38.81847 -235.29495 0 2054300 -235.29508 -235.29508 -4.0950728 -1.6290581 -0.89367276 -9.7624875 -235.29508 0 2054400 -235.29512 -235.29512 4.7664066 2.4831641 1.8099842 10.006072 -235.29512 0 2054500 -235.29515 -235.29515 -7.3020947 -8.8267591 -9.3482516 -3.7312734 -235.29515 0 2054600 -235.29541 -235.29541 -13.341197 -19.046828 -12.800995 -8.1757673 -235.29541 0 2054700 -235.29546 -235.29546 -0.8491828 0.36580467 -2.4559561 -0.45739701 -235.29546 0 2054800 -235.29547 -235.29547 1.1662934 1.4864227 0.45789323 1.5545643 -235.29547 0 2054900 -235.29547 -235.29547 -0.10877981 0.1612733 -0.63889227 0.15127954 -235.29547 0 2055000 -235.29548 -235.29548 -0.040063422 -0.036589772 -0.024915721 -0.058684772 -235.29548 0 2055100 -235.29548 -235.29548 -0.02358181 -0.0093390663 -0.02800927 -0.033397093 -235.29548 0 2055200 -235.29548 -235.29548 -0.00328396 -0.0010847991 -0.005730549 -0.003036532 -235.29548 0 2055300 -235.29548 -235.29548 -0.00067685899 -0.00071858573 -0.00065988446 -0.00065210679 -235.29548 0 2055311 -235.29548 -235.29548 -1.9093199e-05 -1.8417988e-05 -1.5906442e-05 -2.2955166e-05 -235.29548 0 Loop time of 0.501734 on 1 procs for 1123 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 = -235.291110598 -235.295475717 -235.295475717 Force two-norm initial, final = 0.956991 2.24562e-07 Force max component initial, final = 0.828622 5.69283e-08 Final line search alpha, max atom move = 0.5 2.84641e-08 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2556 | 0.2556 | 0.2556 | 0.0 | 50.94 Neigh | 0.15584 | 0.15584 | 0.15584 | 0.0 | 31.06 Comm | 0.031526 | 0.031526 | 0.031526 | 0.0 | 6.28 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.05 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.19 Other | | 0.05758 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 787 Dangerous builds = 679 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2055311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055311 -235.26914 -235.26914 182.20365 97.637214 144.31758 304.65615 -235.26914 0 2055400 -235.27082 -235.27082 -9.5298051 -11.660618 -11.957283 -4.9715146 -235.27082 0 2055500 -235.27086 -235.27086 -3.8487069 -1.393429 -1.0905748 -9.0621168 -235.27086 0 2055600 -235.2709 -235.2709 4.1478885 2.2175304 1.9807038 8.2454314 -235.2709 0 2055700 -235.27093 -235.27093 2.0139382 3.3169588 3.4850925 -0.76023664 -235.27093 0 2055800 -235.27094 -235.27094 -4.4882194 -3.9206476 -3.8607246 -5.6832859 -235.27094 0 2055900 -235.27096 -235.27096 -1.8505282 -3.6928549 -3.929131 2.0704015 -235.27096 0 2056000 -235.27097 -235.27097 2.4028586 3.3313561 3.4528697 0.42435003 -235.27097 0 2056100 -235.27109 -235.27109 0.24643823 2.0160999 2.0612409 -3.3380261 -235.27109 0 2056200 -235.2711 -235.2711 -0.15582146 -0.20621442 -0.15997829 -0.10127166 -235.2711 0 2056300 -235.2711 -235.2711 -0.59816879 -0.88029692 -0.54251109 -0.37169836 -235.2711 0 2056400 -235.2711 -235.2711 -0.078246402 -0.10254079 -0.067558178 -0.064640236 -235.2711 0 2056500 -235.2711 -235.2711 -0.039885515 -0.019924361 -0.028136677 -0.071595508 -235.2711 0 2056600 -235.2711 -235.2711 -0.0045796511 -0.0062414436 -0.0016387859 -0.0058587238 -235.2711 0 2056700 -235.2711 -235.2711 -0.049058709 -0.067531256 -0.072368213 -0.0072766594 -235.2711 0 2056800 -235.2711 -235.2711 0.00019952111 0.00021237806 0.00040608006 -1.9894803e-05 -235.2711 0 2056900 -235.2711 -235.2711 -1.1001288e-05 0.00025412407 -3.3472122e-05 -0.00025365581 -235.2711 0 2056916 -235.2711 -235.2711 3.2226777e-05 1.6002817e-05 2.5281613e-05 5.5395902e-05 -235.2711 0 Loop time of 0.719017 on 1 procs for 1605 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 = -235.269143814 -235.271099406 -235.271099406 Force two-norm initial, final = 0.757843 1.83491e-07 Force max component initial, final = 0.653157 1.18751e-07 Final line search alpha, max atom move = 1 1.18751e-07 Iterations, force evaluations = 1605 3210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35042 | 0.35042 | 0.35042 | 0.0 | 48.74 Neigh | 0.24383 | 0.24383 | 0.24383 | 0.0 | 33.91 Comm | 0.045694 | 0.045694 | 0.045694 | 0.0 | 6.36 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.04 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.17 Other | | 0.07755 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1282 Dangerous builds = 1132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2056916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056916 -235.23823 -235.23823 197.55622 100.90105 152.21953 339.5481 -235.23823 0 2057000 -235.24054 -235.24054 -6.9655949 -6.2063447 -6.2374302 -8.4530098 -235.24054 0 2057100 -235.24056 -235.24056 -2.083884 -4.5887833 -4.4910053 2.8281366 -235.24056 0 2057200 -235.24058 -235.24058 2.3866209 3.7730752 3.7201775 -0.33338981 -235.24058 0 2057300 -235.24068 -235.24068 -2.0564622 -15.156979 -14.657013 23.644605 -235.24068 0 2057400 -235.24076 -235.24076 1.6740825 1.0993086 1.1251085 2.7978305 -235.24076 0 2057500 -235.24076 -235.24076 -0.14814477 -0.37053779 0.32019625 -0.39409277 -235.24076 0 2057600 -235.24076 -235.24076 -0.034143211 -0.10601714 -0.16768308 0.17127058 -235.24076 0 2057700 -235.24076 -235.24076 -0.039066598 -0.043466087 -0.015973174 -0.057760532 -235.24076 0 2057800 -235.24076 -235.24076 -0.0031095576 0.0068327757 -0.0013068202 -0.014854628 -235.24076 0 2057876 -235.24076 -235.24076 -0.0011687776 -0.0018782757 -0.0012782571 -0.00034980001 -235.24076 0 Loop time of 0.423254 on 1 procs for 960 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 = -235.238233171 -235.240762532 -235.240762532 Force two-norm initial, final = 0.833454 1.00761e-05 Force max component initial, final = 0.728177 4.03046e-06 Final line search alpha, max atom move = 1 4.03046e-06 Iterations, force evaluations = 960 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20729 | 0.20729 | 0.20729 | 0.0 | 48.98 Neigh | 0.1413 | 0.1413 | 0.1413 | 0.0 | 33.38 Comm | 0.027217 | 0.027217 | 0.027217 | 0.0 | 6.43 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.04 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.17 Other | | 0.04654 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 762 Dangerous builds = 674 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2057876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057876 -235.20759 -235.20759 244.32892 139.99659 176.85854 416.13163 -235.20759 0 2057900 -235.21113 -235.21113 57.261809 61.731838 51.216689 58.836899 -235.21113 0 2058000 -235.2113 -235.2113 4.8115457 7.8786082 7.3810598 -0.8250308 -235.2113 0 2058100 -235.21137 -235.21137 -8.9547466 -7.9595464 -8.1152833 -10.78941 -235.21137 0 2058200 -235.21141 -235.21141 -3.5809839 -7.6386059 -6.9832121 3.8788662 -235.21141 0 2058300 -235.21147 -235.21147 2.8236332 4.7017833 4.3984379 -0.62932166 -235.21147 0 2058400 -235.21149 -235.21149 -5.7401368 -5.056982 -5.1643819 -6.9990465 -235.21149 0 2058500 -235.21152 -235.21152 -2.1390648 -4.7650753 -4.3428301 2.690711 -235.21152 0 2058600 -235.21156 -235.21156 -0.94408798 -0.35244988 -0.44454526 -2.0352688 -235.21156 0 2058700 -235.21175 -235.21175 1.5511718 2.2633394 2.4489034 -0.05872756 -235.21175 0 2058800 -235.21176 -235.21176 -0.78331653 -1.3450249 -1.2554019 0.25047727 -235.21176 0 2058900 -235.21176 -235.21176 0.1867691 0.21851205 0.21552167 0.12627358 -235.21176 0 2059000 -235.21176 -235.21176 -0.0083639298 -0.0065849602 -0.0087797239 -0.0097271051 -235.21176 0 2059100 -235.21176 -235.21176 -0.0010217329 -0.00089314541 -0.0013171948 -0.00085485854 -235.21176 0 2059139 -235.21176 -235.21176 0.0041597005 -0.0022203131 0.0094856461 0.0052137687 -235.21176 0 Loop time of 0.681515 on 1 procs for 1263 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207589472 -235.211760034 -235.211760034 Force two-norm initial, final = 1.0243 2.37403e-05 Force max component initial, final = 0.8927 2.03566e-05 Final line search alpha, max atom move = 1 2.03566e-05 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29638 | 0.29638 | 0.29638 | 0.0 | 43.49 Neigh | 0.27007 | 0.27007 | 0.27007 | 0.0 | 39.63 Comm | 0.045416 | 0.045416 | 0.045416 | 0.0 | 6.66 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.03 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.16 Other | | 0.06833 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1335 Dangerous builds = 1177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2059139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059139 -235.22016 -235.22016 -96.567686 -77.002959 -50.432641 -162.26746 -235.22016 0 2059200 -235.22053 -235.22053 -11.993108 -3.6137974 -5.1821073 -27.18342 -235.22053 0 2059300 -235.22069 -235.22069 8.3825378 4.5899854 5.2929683 15.26466 -235.22069 0 2059400 -235.22075 -235.22075 -7.8653638 -9.9882963 -9.5602154 -4.0475797 -235.22075 0 2059500 -235.22078 -235.22078 2.7075553 5.3168749 4.8078914 -2.0021004 -235.22078 0 2059600 -235.22086 -235.22086 -0.70722402 -1.5106846 -1.2350822 0.62409471 -235.22086 0 2059700 -235.22087 -235.22087 -0.65318149 -0.94321306 0.091891435 -1.1082228 -235.22087 0 2059800 -235.22087 -235.22087 0.0061290966 0.064898999 -0.27058085 0.22406914 -235.22087 0 2059900 -235.22087 -235.22087 -0.0096464255 -0.0053010848 -0.013826913 -0.0098112792 -235.22087 0 2060000 -235.22087 -235.22087 -0.0015591598 0.0015265987 -0.0033996134 -0.0028044647 -235.22087 0 2060100 -235.22087 -235.22087 -0.0079707337 -0.0090425341 -0.0006563416 -0.014213325 -235.22087 0 2060103 -235.22087 -235.22087 0.0018462459 -0.001811548 0.0026202254 0.0047300604 -235.22087 0 Loop time of 0.433991 on 1 procs for 964 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 = -235.220164927 -235.220871659 -235.220871659 Force two-norm initial, final = 0.403761 1.66201e-05 Force max component initial, final = 0.348241 1.01519e-05 Final line search alpha, max atom move = 1 1.01519e-05 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21048 | 0.21048 | 0.21048 | 0.0 | 48.50 Neigh | 0.14659 | 0.14659 | 0.14659 | 0.0 | 33.78 Comm | 0.027873 | 0.027873 | 0.027873 | 0.0 | 6.42 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.04 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.20 Other | | 0.04805 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 722 Dangerous builds = 636 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2060103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060103 -235.19345 -235.19345 276.41021 187.49714 184.26923 457.46427 -235.19345 0 2060200 -235.19825 -235.19825 -18.739819 -16.646613 -17.093593 -22.479249 -235.19825 0 2060300 -235.19843 -235.19843 -6.7310001 -14.441406 -12.681343 6.9297491 -235.19843 0 2060400 -235.19854 -235.19854 5.2789723 8.5605159 7.8229516 -0.54655065 -235.19854 0 2060500 -235.19861 -235.19861 -9.6299043 -8.5431069 -8.7752533 -11.571353 -235.19861 0 2060600 -235.19867 -235.19867 -4.0385195 -8.6354651 -7.6149666 4.1348733 -235.19867 0 2060700 -235.19871 -235.19871 3.4320678 5.6025595 5.1209783 -0.42733447 -235.19871 0 2060800 -235.19874 -235.19874 -6.7476981 -5.9725726 -6.1373925 -8.1331292 -235.19874 0 2060900 -235.19877 -235.19877 -2.917062 -6.2659352 -5.5283222 3.0430716 -235.19877 0 2061000 -235.1988 -235.1988 2.6061527 4.3270827 3.9472484 -0.45587307 -235.1988 0 2061100 -235.19882 -235.19882 -5.1150813 -4.4382771 -4.582256 -6.3247107 -235.19882 0 2061200 -235.19883 -235.19883 -2.0302331 -4.5353101 -3.9858251 2.430436 -235.19883 0 2061300 -235.19885 -235.19885 2.4104436 3.8309521 3.5183112 -0.1179325 -235.19885 0 2061400 -235.19886 -235.19886 -4.1414002 -3.4994002 -3.6361091 -5.2886913 -235.19886 0 2061500 -235.19888 -235.19888 -1.8275565 -3.9848342 -3.5129424 2.0151071 -235.19888 0 2061600 -235.19889 -235.19889 2.4351258 3.5580987 3.3111595 0.43611934 -235.19889 0 2061700 -235.1989 -235.1989 -3.3294486 -2.7179881 -2.8484336 -4.4219241 -235.1989 0 2061800 -235.19891 -235.19891 -1.5086405 -3.4078587 -2.9934816 1.8754189 -235.19891 0 2061900 -235.19891 -235.19891 2.6494703 3.5616843 3.361013 1.0257138 -235.19891 0 2062000 -235.19892 -235.19892 -2.9166066 -2.2296158 -2.3765808 -4.1436231 -235.19892 0 2062100 -235.19893 -235.19893 -1.4171238 -3.0722193 -2.71155 1.532398 -235.19893 0 2062200 -235.19894 -235.19894 2.9375919 3.6322985 3.4789446 1.7015325 -235.19894 0 2062300 -235.19908 -235.19908 -2.6826896 -5.0246178 -1.5431646 -1.4802863 -235.19908 0 2062400 -235.19909 -235.19909 0.18826367 0.14129909 0.12784445 0.29564747 -235.19909 0 2062500 -235.19909 -235.19909 -0.32686228 -0.50927434 -0.74629329 0.2749808 -235.19909 0 2062600 -235.19909 -235.19909 0.0071190483 0.020976897 -0.014991183 0.015371431 -235.19909 0 2062700 -235.19909 -235.19909 0.0085423028 0.012907019 0.0074027846 0.0053171051 -235.19909 0 2062800 -235.19909 -235.19909 0.0006375835 0.0015478016 0.00063948104 -0.00027453213 -235.19909 0 2062900 -235.19909 -235.19909 3.1049292e-05 0.00018146333 -8.223359e-05 -6.0818657e-06 -235.19909 0 2063000 -235.19909 -235.19909 -2.7054056e-08 -3.3112752e-08 -2.0885131e-08 -2.7164285e-08 -235.19909 0 2063010 -235.19909 -235.19909 -1.5824906e-09 3.0483026e-09 -4.8772158e-09 -2.9185587e-09 -235.19909 0 Loop time of 1.69366 on 1 procs for 2907 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 = -235.19345445 -235.199091573 -235.199091573 Force two-norm initial, final = 1.14254 2.50896e-11 Force max component initial, final = 0.981602 1.04721e-11 Final line search alpha, max atom move = 1 1.04721e-11 Iterations, force evaluations = 2907 5814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.666 | 0.666 | 0.666 | 0.0 | 39.32 Neigh | 0.76101 | 0.76101 | 0.76101 | 0.0 | 44.93 Comm | 0.11234 | 0.11234 | 0.11234 | 0.0 | 6.63 Output | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.03 Modify | 0.0023704 | 0.0023704 | 0.0023704 | 0.0 | 0.14 Other | | 0.1514 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3616 Dangerous builds = 3241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2063010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2063010 -235.18865 -235.18865 294.38937 232.64409 187.72753 462.79647 -235.18865 0 2063100 -235.19328 -235.19328 7.9261562 12.585564 12.172251 -0.97934627 -235.19328 0 2063200 -235.19344 -235.19344 -13.277606 -11.980459 -12.07042 -15.781939 -235.19344 0 2063300 -235.19354 -235.19354 -5.0023238 -10.553518 -10.087681 5.6342272 -235.19354 0 2063400 -235.19361 -235.19361 4.1655904 6.6704934 6.4638045 -0.63752657 -235.19361 0 2063500 -235.19366 -235.19366 -7.8894385 -7.103554 -7.1541603 -9.4106013 -235.19366 0 2063600 -235.19369 -235.19369 -3.1450448 -6.6805841 -6.3955175 3.6409672 -235.19369 0 2063700 -235.19372 -235.19372 2.8233306 4.5635798 4.4232874 -0.51687532 -235.19372 0 2063800 -235.19375 -235.19375 -5.5886204 -4.983684 -5.0220941 -6.760083 -235.19375 0 2063900 -235.19377 -235.19377 -2.0994551 -4.6063454 -4.4082836 2.7162637 -235.19377 0 2064000 -235.19379 -235.19379 2.4631423 3.8534016 3.7426869 -0.20666164 -235.19379 0 2064100 -235.1938 -235.1938 -4.312284 -3.7344585 -3.7719505 -5.4304431 -235.1938 0 2064200 -235.19382 -235.19382 -1.857628 -3.9477769 -3.7846504 2.1595434 -235.19382 0 2064300 -235.19383 -235.19383 2.4689916 3.5214601 3.4376051 0.44790965 -235.19383 0 2064400 -235.19384 -235.19384 -3.3646225 -2.8162433 -2.852512 -4.425112 -235.19384 0 2064500 -235.19385 -235.19385 -1.5323751 -3.3298268 -3.190933 1.9236344 -235.19385 0 2064600 -235.19386 -235.19386 2.749362 3.5729012 3.5064565 1.1687283 -235.19386 0 2064700 -235.19386 -235.19386 -2.9319176 -2.2829815 -2.3271988 -4.1855725 -235.19386 0 2064800 -235.19392 -235.19392 -15.719423 -18.598694 -18.3498 -10.209774 -235.19392 0 2064900 -235.19401 -235.19401 -1.1467324 -2.0612165 0.94026019 -2.3192409 -235.19401 0 2065000 -235.19402 -235.19402 0.10712714 0.18875272 0.11245408 0.020174621 -235.19402 0 2065100 -235.19402 -235.19402 0.025185275 0.23064246 -0.22396461 0.068877972 -235.19402 0 2065200 -235.19402 -235.19402 0.046852697 0.10956809 0.001096426 0.029893577 -235.19402 0 2065300 -235.19402 -235.19402 0.020372671 0.044468849 0.013208556 0.0034406082 -235.19402 0 2065400 -235.19402 -235.19402 0.054784252 0.080995857 0.075236683 0.0081202164 -235.19402 0 2065500 -235.19402 -235.19402 -0.11534375 -0.12677204 -0.072622147 -0.14663706 -235.19402 0 2065600 -235.19402 -235.19402 -0.02571676 -0.050076545 -0.0075231642 -0.019550571 -235.19402 0 2065700 -235.19402 -235.19402 -0.010470291 0.0098699932 -0.0058734457 -0.03540742 -235.19402 0 2065800 -235.19402 -235.19402 -0.0081825875 0.0041024532 -0.010778494 -0.017871721 -235.19402 0 2065900 -235.19402 -235.19402 -0.0031808779 -0.0031209002 -0.0035202564 -0.0029014773 -235.19402 0 2066000 -235.19402 -235.19402 -7.9971582e-05 -0.00031294289 0.000254645 -0.00018161686 -235.19402 0 2066026 -235.19402 -235.19402 -3.8332926e-05 4.7773715e-05 -0.00010525127 -5.7521221e-05 -235.19402 0 Loop time of 1.48253 on 1 procs for 3016 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.188653841 -235.194020126 -235.194020126 Force two-norm initial, final = 1.19277 2.97412e-07 Force max component initial, final = 0.993503 2.26107e-07 Final line search alpha, max atom move = 1 2.26107e-07 Iterations, force evaluations = 3016 6032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64807 | 0.64807 | 0.64807 | 0.0 | 43.71 Neigh | 0.59026 | 0.59026 | 0.59026 | 0.0 | 39.81 Comm | 0.096789 | 0.096789 | 0.096789 | 0.0 | 6.53 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.04 Modify | 0.0022845 | 0.0022845 | 0.0022845 | 0.0 | 0.15 Other | | 0.1446 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3088 Dangerous builds = 2756 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2066026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066026 -235.19436 -235.19436 193.65779 154.09381 151.16877 275.71078 -235.19436 0 2066100 -235.19554 -235.19554 -5.2210209 -6.9129111 -6.8185014 -1.9316504 -235.19554 0 2066200 -235.1956 -235.1956 -2.058651 -3.3374273 -3.2743621 0.43583651 -235.1956 0 2066300 -235.19562 -235.19562 -0.33740739 -0.46949531 -0.75261571 0.20988885 -235.19562 0 2066400 -235.19562 -235.19562 -0.45944995 -0.8759863 0.044735481 -0.54709904 -235.19562 0 2066500 -235.19562 -235.19562 -0.026383679 -0.019638912 -0.036550888 -0.022961237 -235.19562 0 2066600 -235.19562 -235.19562 -0.0076541047 -0.0096343662 -0.0028819549 -0.010445993 -235.19562 0 2066700 -235.19562 -235.19562 -0.022496569 0.012340179 -0.041335724 -0.038494164 -235.19562 0 2066800 -235.19562 -235.19562 0.012546567 0.013825693 0.011895934 0.011918074 -235.19562 0 2066900 -235.19562 -235.19562 3.832498e-06 2.1017812e-05 1.4094569e-05 -2.3614887e-05 -235.19562 0 2067000 -235.19562 -235.19562 -1.5480053e-06 -1.2107394e-06 -1.6002585e-06 -1.8330181e-06 -235.19562 0 2067036 -235.19562 -235.19562 5.4101043e-08 1.8842359e-08 5.4926338e-08 8.8534431e-08 -235.19562 0 Loop time of 0.332513 on 1 procs for 1010 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194359898 -235.195622304 -235.195622304 Force two-norm initial, final = 0.755565 2.98511e-10 Force max component initial, final = 0.592136 1.90151e-10 Final line search alpha, max atom move = 1 1.90151e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20944 | 0.20944 | 0.20944 | 0.0 | 62.99 Neigh | 0.055963 | 0.055963 | 0.055963 | 0.0 | 16.83 Comm | 0.018815 | 0.018815 | 0.018815 | 0.0 | 5.66 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.05 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.24 Other | | 0.04733 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 272 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2067036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067036 -235.19619 -235.19619 145.99436 116.11687 115.87698 205.98922 -235.19619 0 2067100 -235.19677 -235.19677 3.1108777 1.7125505 1.7864175 5.8336651 -235.19677 0 2067200 -235.19678 -235.19678 -3.3754163 -4.3218941 -4.2575789 -1.5467759 -235.19678 0 2067300 -235.19679 -235.19679 -0.9519175 0.39967869 0.32803288 -3.5834641 -235.19679 0 2067400 -235.19681 -235.19681 -18.559825 -21.144482 -20.941914 -13.59308 -235.19681 0 2067500 -235.19684 -235.19684 5.9985686 5.7769274 5.7372943 6.4814841 -235.19684 0 2067600 -235.19685 -235.19685 0.24648209 0.22208118 0.27311237 0.24425271 -235.19685 0 2067700 -235.19685 -235.19685 -0.045371607 0.0089273086 -0.10810974 -0.03693239 -235.19685 0 2067800 -235.19685 -235.19685 0.0081919345 0.010046957 0.0068022605 0.0077265856 -235.19685 0 2067900 -235.19685 -235.19685 -0.01567789 -0.016972911 -0.015077485 -0.014983274 -235.19685 0 2067932 -235.19685 -235.19685 -8.2396522e-05 -8.1786723e-05 -8.4845511e-05 -8.0557333e-05 -235.19685 0 Loop time of 0.377133 on 1 procs for 896 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196185967 -235.196847121 -235.196847121 Force two-norm initial, final = 0.568178 3.24903e-07 Force max component initial, final = 0.442513 1.82299e-07 Final line search alpha, max atom move = 1 1.82299e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18848 | 0.18848 | 0.18848 | 0.0 | 49.98 Neigh | 0.12288 | 0.12288 | 0.12288 | 0.0 | 32.58 Comm | 0.023547 | 0.023547 | 0.023547 | 0.0 | 6.24 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.04 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.18 Other | | 0.04141 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 670 Dangerous builds = 585 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2067932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067932 -235.1972 -235.1972 91.996784 71.903605 73.109295 130.97745 -235.1972 0 2068000 -235.19745 -235.19745 -5.2879074 -4.1683782 -4.2261065 -7.4692376 -235.19745 0 2068100 -235.19746 -235.19746 0.70578466 0.86631646 -0.14924185 1.4002794 -235.19746 0 2068200 -235.19746 -235.19746 -0.066701939 -0.018866681 -0.091321451 -0.089917685 -235.19746 0 2068300 -235.19746 -235.19746 -0.0042412773 0.021690377 -0.023911872 -0.010502337 -235.19746 0 2068400 -235.19746 -235.19746 1.7376713e-05 0.00014156162 0.00011257234 -0.00020200382 -235.19746 0 2068500 -235.19746 -235.19746 3.4853265e-06 -9.6299367e-06 -5.1900063e-07 2.0604917e-05 -235.19746 0 2068600 -235.19746 -235.19746 6.025336e-07 -3.9163051e-07 2.3704801e-06 -1.7124877e-07 -235.19746 0 2068700 -235.19746 -235.19746 -9.6794364e-08 -1.0579997e-07 -1.0440304e-07 -8.0180087e-08 -235.19746 0 Loop time of 0.224527 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197202504 -235.197458084 -235.197458084 Force two-norm initial, final = 0.358966 3.63251e-10 Force max component initial, final = 0.281424 2.27353e-10 Final line search alpha, max atom move = 1 2.27353e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15719 | 0.15719 | 0.15719 | 0.0 | 70.01 Neigh | 0.019553 | 0.019553 | 0.019553 | 0.0 | 8.71 Comm | 0.011962 | 0.011962 | 0.011962 | 0.0 | 5.33 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.05 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.27 Other | | 0.0351 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 102 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2068700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068700 -235.19757 -235.19757 43.812597 34.036131 34.278803 63.122857 -235.19757 0 2068800 -235.19763 -235.19763 0.50383399 0.68303397 0.58437769 0.24409031 -235.19763 0 2068900 -235.19763 -235.19763 0.0058007738 -0.0043102894 0.013949747 0.0077628635 -235.19763 0 2069000 -235.19763 -235.19763 0.012777002 0.0082266473 0.026839798 0.0032645596 -235.19763 0 2069100 -235.19763 -235.19763 -0.01500174 -0.017748738 0.01229114 -0.039547623 -235.19763 0 2069200 -235.19763 -235.19763 0.027945385 0.028730492 0.031704436 0.023401229 -235.19763 0 2069300 -235.19763 -235.19763 0.00074568062 0.00070772679 -0.0020936669 0.0036229819 -235.19763 0 2069400 -235.19763 -235.19763 -0.00053273968 -0.00076687014 -0.00075799095 -7.3357959e-05 -235.19763 0 2069500 -235.19763 -235.19763 8.3560515e-07 3.5373881e-07 -5.7271132e-06 7.8801899e-06 -235.19763 0 2069560 -235.19763 -235.19763 -3.3748724e-07 -1.8081236e-06 -2.1705098e-07 1.0127129e-06 -235.19763 0 Loop time of 0.239228 on 1 procs for 860 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 = -235.197565193 -235.197626917 -235.197626917 Force two-norm initial, final = 0.171629 4.52265e-09 Force max component initial, final = 0.135644 3.88567e-09 Final line search alpha, max atom move = 1 3.88567e-09 Iterations, force evaluations = 860 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17713 | 0.17713 | 0.17713 | 0.0 | 74.04 Neigh | 0.0093164 | 0.0093164 | 0.0093164 | 0.0 | 3.89 Comm | 0.012274 | 0.012274 | 0.012274 | 0.0 | 5.13 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.06 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.29 Other | | 0.03967 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 46 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2069560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069560 -235.19761 -235.19761 -3.2274985 -2.5143696 -2.5273781 -4.6407476 -235.19761 0 2069600 -235.19761 -235.19761 0.013902265 0.017640682 0.011682357 0.012383757 -235.19761 0 2069700 -235.19761 -235.19761 0.025030441 0.045446295 0.0070919729 0.022553055 -235.19761 0 2069800 -235.19761 -235.19761 0.0028355237 0.0012102491 0.0019389636 0.0053573583 -235.19761 0 2069900 -235.19761 -235.19761 0.0025681135 0.0057389547 0.0044839457 -0.0025185599 -235.19761 0 2070000 -235.19761 -235.19761 -4.1476942e-05 1.1365524e-05 -5.3354189e-05 -8.2442161e-05 -235.19761 0 2070100 -235.19761 -235.19761 1.0686389e-07 1.3957697e-07 1.0460927e-07 7.640541e-08 -235.19761 0 2070200 -235.19761 -235.19761 -1.1524551e-10 -1.1914908e-08 -3.8111769e-10 1.1950289e-08 -235.19761 0 2070262 -235.19761 -235.19761 2.86732e-09 2.3115222e-09 3.5274058e-09 2.763032e-09 -235.19761 0 Loop time of 0.197518 on 1 procs for 702 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 = -235.197614401 -235.197614735 -235.197614735 Force two-norm initial, final = 0.012636 1.67208e-11 Force max component initial, final = 0.009973 7.58039e-12 Final line search alpha, max atom move = 1 7.58039e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15387 | 0.15387 | 0.15387 | 0.0 | 77.90 Neigh | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.26 Comm | 0.0094087 | 0.0094087 | 0.0094087 | 0.0 | 4.76 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.05 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.31 Other | | 0.03303 | | | 16.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2070262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070262 -235.19734 -235.19734 -49.720424 -38.886677 -39.026104 -71.248492 -235.19734 0 2070300 -235.19737 -235.19737 3.5832723 5.8560976 5.6983682 -0.80464889 -235.19737 0 2070400 -235.1974 -235.1974 -3.7641819 -3.152253 -3.1800348 -4.9602578 -235.1974 0 2070500 -235.19741 -235.19741 1.1983382 0.80018639 0.82095061 1.9738776 -235.19741 0 2070600 -235.19742 -235.19742 -0.12511378 -0.12674847 -0.18315896 -0.065433911 -235.19742 0 2070700 -235.19742 -235.19742 0.017740794 -0.0026747505 0.069458199 -0.013561067 -235.19742 0 2070800 -235.19742 -235.19742 0.0048948901 0.016527578 0.00061598805 -0.0024588956 -235.19742 0 2070900 -235.19742 -235.19742 0.0075412318 0.0086323271 0.012631505 0.0013598633 -235.19742 0 2071000 -235.19742 -235.19742 0.00035408715 0.00066390102 0.00051109941 -0.00011273896 -235.19742 0 2071081 -235.19742 -235.19742 -0.00030821772 -0.00096326193 -0.00021668463 0.00025529341 -235.19742 0 Loop time of 0.333397 on 1 procs for 819 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 = -235.197337544 -235.197416169 -235.197416169 Force two-norm initial, final = 0.194445 5.13482e-06 Force max component initial, final = 0.153113 2.06992e-06 Final line search alpha, max atom move = 1 2.06992e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18712 | 0.18712 | 0.18712 | 0.0 | 56.13 Neigh | 0.084566 | 0.084566 | 0.084566 | 0.0 | 25.36 Comm | 0.019773 | 0.019773 | 0.019773 | 0.0 | 5.93 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.04 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.21 Other | | 0.04112 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 436 Dangerous builds = 399 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2071081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071081 -235.19642 -235.19642 -97.723024 -77.666726 -78.052945 -137.4494 -235.19642 0 2071100 -235.1965 -235.1965 -7.4664937 -1.0377406 -1.3548936 -20.006847 -235.1965 0 2071200 -235.19662 -235.19662 7.3280881 4.8204933 4.9205941 12.243177 -235.19662 0 2071300 -235.19665 -235.19665 -5.8343832 -7.3078757 -7.2132656 -2.9820083 -235.19665 0 2071400 -235.19667 -235.19667 -1.7189952 -0.18393253 -0.26198542 -4.7110675 -235.19667 0 2071500 -235.19671 -235.19671 -1.7911791 -2.046015 -2.0263227 -1.3011997 -235.19671 0 2071600 -235.19671 -235.19671 -6.040553 -4.2520498 -8.0196062 -5.8500029 -235.19671 0 2071700 -235.19671 -235.19671 0.059755363 0.1008636 0.0068224999 0.071579993 -235.19671 0 2071800 -235.19671 -235.19671 -0.0038433746 -0.0010808789 -0.0048175662 -0.0056316786 -235.19671 0 2071900 -235.19671 -235.19671 -0.0027838432 0.0064970149 -0.015224621 0.00037607638 -235.19671 0 2071983 -235.19671 -235.19671 0.0057520932 0.0068435126 0.0045448804 0.0058678865 -235.19671 0 Loop time of 0.434759 on 1 procs for 902 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 = -235.196423596 -235.19671152 -235.19671152 Force two-norm initial, final = 0.379984 2.36051e-05 Force max component initial, final = 0.29536 1.47039e-05 Final line search alpha, max atom move = 1 1.47039e-05 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21279 | 0.21279 | 0.21279 | 0.0 | 48.94 Neigh | 0.14622 | 0.14622 | 0.14622 | 0.0 | 33.63 Comm | 0.027166 | 0.027166 | 0.027166 | 0.0 | 6.25 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.04 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.17 Other | | 0.04768 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 746 Dangerous builds = 703 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2071983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071983 -235.19472 -235.19472 -150.20391 -122.2343 -120.06572 -208.31172 -235.19472 0 2072000 -235.19489 -235.19489 11.899003 2.4679532 2.7122429 30.516812 -235.19489 0 2072100 -235.1952 -235.1952 -14.20407 -18.43651 -18.21237 -5.96333 -235.1952 0 2072200 -235.19528 -235.19528 -5.4403064 -2.1610318 -2.285842 -11.874045 -235.19528 0 2072300 -235.19532 -235.19532 4.730528 3.0187202 3.0709567 8.1019071 -235.19532 0 2072400 -235.1954 -235.1954 0.9660572 0.86732204 0.86836586 1.1624837 -235.1954 0 2072500 -235.19542 -235.19542 -0.019959825 -0.12302928 0.049603865 0.013545938 -235.19542 0 2072600 -235.19542 -235.19542 0.1498708 0.11465615 0.31561627 0.019339978 -235.19542 0 2072700 -235.19542 -235.19542 -0.064598671 -0.053377821 -0.020570149 -0.11984804 -235.19542 0 2072800 -235.19542 -235.19542 -0.048296551 0.016575784 -0.051603378 -0.10986206 -235.19542 0 2072900 -235.19542 -235.19542 -0.002281892 -0.0048704503 -0.000844699 -0.0011305267 -235.19542 0 2073000 -235.19542 -235.19542 -0.011243552 -0.0041195946 0.0017086408 -0.031319702 -235.19542 0 2073100 -235.19542 -235.19542 -1.5609296e-05 0.00041004517 -0.00032130287 -0.00013557019 -235.19542 0 2073129 -235.19542 -235.19542 -2.770374e-05 -3.3375419e-05 -3.98563e-05 -9.8795018e-06 -235.19542 0 Loop time of 0.503654 on 1 procs for 1146 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 = -235.194723587 -235.195416474 -235.195416474 Force two-norm initial, final = 0.581829 4.17916e-07 Force max component initial, final = 0.447578 8.56199e-08 Final line search alpha, max atom move = 0.5 4.281e-08 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25143 | 0.25143 | 0.25143 | 0.0 | 49.92 Neigh | 0.164 | 0.164 | 0.164 | 0.0 | 32.56 Comm | 0.031613 | 0.031613 | 0.031613 | 0.0 | 6.28 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.04 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.18 Other | | 0.0555 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 802 Dangerous builds = 775 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2073129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073129 -235.19265 -235.19265 -189.74528 -152.80252 -152.06467 -264.36865 -235.19265 0 2073200 -235.19329 -235.19329 24.34101 19.158683 19.524185 34.340161 -235.19329 0 2073300 -235.1936 -235.1936 -15.14825 -19.803695 -19.366361 -6.2746952 -235.1936 0 2073400 -235.19371 -235.19371 -6.3098311 -2.4828384 -2.8254985 -13.621156 -235.19371 0 2073500 -235.19376 -235.19376 4.2009298 1.6406299 1.8765352 9.0856243 -235.19376 0 2073600 -235.19378 -235.19378 -5.8535458 -7.344068 -7.1937975 -3.0227719 -235.19378 0 2073700 -235.1938 -235.1938 -2.4110624 -0.52980589 -0.70800942 -5.9953719 -235.1938 0 2073800 -235.19382 -235.19382 3.0513733 1.6825097 1.8108263 5.6607838 -235.19382 0 2073900 -235.1939 -235.1939 7.7930728 6.1141303 6.27374 10.991348 -235.1939 0 2074000 -235.19393 -235.19393 -2.1767156 -3.2948939 -0.47260659 -2.7626463 -235.19393 0 2074100 -235.19393 -235.19393 -0.3483372 0.6172703 -0.84125169 -0.8210302 -235.19393 0 2074200 -235.19393 -235.19393 -0.010808481 -0.11616195 0.088187169 -0.0044506651 -235.19393 0 2074300 -235.19393 -235.19393 0.011946862 0.0095700614 0.0052118848 0.02105864 -235.19393 0 2074360 -235.19393 -235.19393 0.0007288691 0.0002403205 -0.00074620363 0.0026924904 -235.19393 0 Loop time of 0.649132 on 1 procs for 1231 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192649834 -235.193928157 -235.193928157 Force two-norm initial, final = 0.735709 6.54856e-06 Force max component initial, final = 0.567907 5.78373e-06 Final line search alpha, max atom move = 1 5.78373e-06 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27049 | 0.27049 | 0.27049 | 0.0 | 41.67 Neigh | 0.27476 | 0.27476 | 0.27476 | 0.0 | 42.33 Comm | 0.043324 | 0.043324 | 0.043324 | 0.0 | 6.67 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.03 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.14 Other | | 0.05941 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1424 Dangerous builds = 1354 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2074360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074360 -235.19622 -235.19622 -261.72168 -208.37937 -174.06248 -402.72318 -235.19622 0 2074400 -235.19896 -235.19896 27.891552 44.672574 41.365735 -2.3636536 -235.19896 0 2074500 -235.20082 -235.20082 4.4638791 2.1512379 2.6593396 8.5810598 -235.20082 0 2074600 -235.20085 -235.20085 -5.7671502 -7.3038717 -6.954829 -3.0427499 -235.20085 0 2074700 -235.20086 -235.20086 -2.6850691 -0.55214109 -1.0172438 -6.4858225 -235.20086 0 2074800 -235.201 -235.201 -2.2911923 -0.33115328 -0.77259212 -5.7698316 -235.201 0 2074900 -235.20101 -235.20101 2.6416384 1.5243911 1.7679125 4.6326116 -235.20101 0 2075000 -235.20102 -235.20102 -1.8158798 -2.6039015 -2.4265689 -0.41716917 -235.20102 0 2075100 -235.2011 -235.2011 -5.6375964 -4.6154423 -4.5146742 -7.7826727 -235.2011 0 2075200 -235.20113 -235.20113 0.34182893 0.36034803 0.40197742 0.26316134 -235.20113 0 2075300 -235.20113 -235.20113 0.19431183 0.17303344 0.37102214 0.038879913 -235.20113 0 2075400 -235.20113 -235.20113 0.0015734254 0.008240869 -0.010782931 0.0072623382 -235.20113 0 2075500 -235.20113 -235.20113 -0.0024122724 0.0022273634 0.0017340432 -0.011198224 -235.20113 0 2075600 -235.20113 -235.20113 0.0033257848 0.003968808 0.0048313225 0.0011772238 -235.20113 0 2075605 -235.20113 -235.20113 7.2008837e-05 -0.00067436852 0.0001694227 0.00072097233 -235.20113 0 Loop time of 0.649155 on 1 procs for 1245 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196222543 -235.201128357 -235.201128357 Force two-norm initial, final = 1.0505 2.52352e-06 Force max component initial, final = 0.864876 1.54852e-06 Final line search alpha, max atom move = 1 1.54852e-06 Iterations, force evaluations = 1245 2489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28591 | 0.28591 | 0.28591 | 0.0 | 44.04 Neigh | 0.2575 | 0.2575 | 0.2575 | 0.0 | 39.67 Comm | 0.041582 | 0.041582 | 0.041582 | 0.0 | 6.41 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.04 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.15 Other | | 0.06294 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1210 Dangerous builds = 1069 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2075605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075605 -235.21958 -235.21958 -258.72789 -178.97206 -172.99256 -424.21904 -235.21958 0 2075700 -235.22414 -235.22414 -8.1404706 -2.6050431 -3.5593425 -18.257026 -235.22414 0 2075800 -235.22425 -235.22425 8.2288537 4.5085131 5.1400418 15.038006 -235.22425 0 2075900 -235.22433 -235.22433 -10.184568 -12.914036 -12.404286 -5.2353815 -235.22433 0 2076000 -235.22438 -235.22438 -4.7911891 -1.3580131 -1.952952 -11.062602 -235.22438 0 2076100 -235.22442 -235.22442 5.2997802 2.8264477 3.2483513 9.8245416 -235.22442 0 2076200 -235.22446 -235.22446 -7.0676809 -8.9646808 -8.6090629 -3.629299 -235.22446 0 2076300 -235.22449 -235.22449 -3.4228517 -0.95653913 -1.3842812 -7.9277347 -235.22449 0 2076400 -235.22451 -235.22451 4.0490912 2.2691894 2.5725537 7.3055304 -235.22451 0 2076500 -235.22453 -235.22453 -5.3700131 -6.7499084 -6.4900648 -2.8700662 -235.22453 0 2076600 -235.22455 -235.22455 -2.5527944 -0.52210715 -0.87491806 -6.2613581 -235.22455 0 2076700 -235.22456 -235.22456 3.22085 1.7110087 1.9690012 5.9825402 -235.22456 0 2076800 -235.22457 -235.22457 -4.3497279 -5.4746774 -5.2627532 -2.311753 -235.22457 0 2076900 -235.22459 -235.22459 -1.8258096 -0.14871146 -0.44099347 -4.8877238 -235.22459 0 2077000 -235.2246 -235.2246 2.8237865 1.4999737 1.7263382 5.2450477 -235.2246 0 2077100 -235.22461 -235.22461 -3.5108257 -4.5122325 -4.3244473 -1.6957972 -235.22461 0 2077200 -235.22462 -235.22462 -1.3738378 0.1083868 -0.15070177 -4.0791985 -235.22462 0 2077300 -235.22463 -235.22463 2.6881359 1.5415725 1.7370096 4.7858257 -235.22463 0 2077400 -235.22463 -235.22463 -2.7344995 -3.6932982 -3.5152114 -0.99498886 -235.22463 0 2077500 -235.22464 -235.22464 -1.0438203 0.41949106 0.16272456 -3.7136764 -235.22464 0 2077600 -235.22465 -235.22465 1.9789744 0.91519561 1.0981173 3.9236102 -235.22465 0 2077700 -235.22478 -235.22478 -0.95389097 4.983466 -0.6105596 -7.2345793 -235.22478 0 2077800 -235.2248 -235.2248 0.21103597 0.16813915 0.43653267 0.028436085 -235.2248 0 2077900 -235.2248 -235.2248 -0.042294951 -0.043406831 -0.037465284 -0.04601274 -235.2248 0 2078000 -235.2248 -235.2248 -0.0037570708 -0.018583994 0.0086040959 -0.0012913141 -235.2248 0 2078100 -235.2248 -235.2248 -0.007240642 -0.0072558112 -0.007162421 -0.0073036938 -235.2248 0 2078200 -235.2248 -235.2248 5.0533324e-06 7.143259e-06 1.119114e-05 -3.1744014e-06 -235.2248 0 2078300 -235.2248 -235.2248 -4.7668348e-08 1.801806e-07 -1.2842416e-06 9.61056e-07 -235.2248 0 2078400 -235.2248 -235.2248 1.3855814e-08 9.8490238e-08 5.1097209e-08 -1.0802001e-07 -235.2248 0 2078463 -235.2248 -235.2248 -4.3548621e-10 6.9105591e-09 -2.2664578e-09 -5.9505599e-09 -235.2248 0 Loop time of 1.66509 on 1 procs for 2858 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 = -235.219583705 -235.224798927 -235.224798927 Force two-norm initial, final = 1.06464 2.97358e-11 Force max component initial, final = 0.910625 1.48275e-11 Final line search alpha, max atom move = 1 1.48275e-11 Iterations, force evaluations = 2858 5714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69224 | 0.69224 | 0.69224 | 0.0 | 41.57 Neigh | 0.70704 | 0.70704 | 0.70704 | 0.0 | 42.46 Comm | 0.10887 | 0.10887 | 0.10887 | 0.0 | 6.54 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.03 Modify | 0.0025303 | 0.0025303 | 0.0025303 | 0.0 | 0.15 Other | | 0.1539 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 3456 Dangerous builds = 3102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2078463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2078463 -235.25268 -235.25268 -207.83118 -119.61504 -155.71582 -348.16268 -235.25268 0 2078500 -235.25498 -235.25498 -12.237543 -4.6388717 -4.9737293 -27.100027 -235.25498 0 2078600 -235.25519 -235.25519 8.8629851 6.2384478 6.3344187 14.016089 -235.25519 0 2078700 -235.25527 -235.25527 -8.9380861 -11.694732 -11.553946 -3.5655805 -235.25527 0 2078800 -235.25551 -235.25551 -0.92982325 -1.3316364 -1.3137868 -0.14404658 -235.25551 0 2078900 -235.25554 -235.25554 -3.0227135 0.87912585 0.64510061 -10.592367 -235.25554 0 2079000 -235.25557 -235.25557 0.12414698 0.052156899 0.16684143 0.1534426 -235.25557 0 2079100 -235.25557 -235.25557 -0.046122158 -0.069873398 0.07401292 -0.142506 -235.25557 0 2079200 -235.25557 -235.25557 0.013138101 0.0051423089 0.021556292 0.012715703 -235.25557 0 2079272 -235.25557 -235.25557 0.00022986512 0.0020366379 -0.0036799708 0.0023329283 -235.25557 0 Loop time of 0.432975 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.252677061 -235.255572923 -235.255572923 Force two-norm initial, final = 0.864217 2.18325e-05 Force max component initial, final = 0.747028 7.89391e-06 Final line search alpha, max atom move = 1 7.89391e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19139 | 0.19139 | 0.19139 | 0.0 | 44.20 Neigh | 0.16924 | 0.16924 | 0.16924 | 0.0 | 39.09 Comm | 0.028612 | 0.028612 | 0.028612 | 0.0 | 6.61 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.16 Other | | 0.04288 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 808 Dangerous builds = 749 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2079272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2079272 -235.28139 -235.28139 -182.85716 -103.6708 -150.63834 -294.26234 -235.28139 0 2079300 -235.28279 -235.28279 -8.4100314 -3.2695129 -2.551608 -19.408973 -235.28279 0 2079400 -235.28291 -235.28291 8.5408466 5.4827957 5.1603232 14.979421 -235.28291 0 2079500 -235.28298 -235.28298 -9.6025689 -11.800521 -12.043408 -4.9637774 -235.28298 0 2079600 -235.28303 -235.28303 -4.5082405 -1.7830841 -1.486775 -10.254862 -235.28303 0 2079700 -235.28323 -235.28323 0.53568583 0.96596099 1.0171746 -0.37607809 -235.28323 0 2079800 -235.28326 -235.28326 1.0143841 1.4664649 1.5493766 0.027310692 -235.28326 0 2079900 -235.28327 -235.28327 0.025624078 0.12070752 -0.087643697 0.043808416 -235.28327 0 2080000 -235.28327 -235.28327 0.030942721 0.021679237 0.03615951 0.034989415 -235.28327 0 2080100 -235.28327 -235.28327 0.056825177 0.070983192 -0.0061579088 0.10565025 -235.28327 0 2080200 -235.28327 -235.28327 0.010405951 -0.0022976211 0.009617267 0.023898208 -235.28327 0 2080300 -235.28327 -235.28327 0.011067121 0.0036472491 0.030143907 -0.00058979236 -235.28327 0 2080400 -235.28327 -235.28327 0.00034522372 -0.0041072784 -0.0092653673 0.014408317 -235.28327 0 2080500 -235.28327 -235.28327 7.7370881e-05 5.1127248e-05 -2.5787544e-05 0.00020677294 -235.28327 0 2080600 -235.28327 -235.28327 7.9602749e-05 8.5074836e-05 5.92155e-05 9.4517912e-05 -235.28327 0 2080658 -235.28327 -235.28327 -2.7628772e-05 -1.717211e-07 -3.6188435e-05 -4.652616e-05 -235.28327 0 Loop time of 0.622571 on 1 procs for 1386 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 = -235.281387747 -235.283269981 -235.283269981 Force two-norm initial, final = 0.747639 1.26962e-07 Force max component initial, final = 0.631164 9.98038e-08 Final line search alpha, max atom move = 1 9.98038e-08 Iterations, force evaluations = 1386 2771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32965 | 0.32965 | 0.32965 | 0.0 | 52.95 Neigh | 0.18107 | 0.18107 | 0.18107 | 0.0 | 29.08 Comm | 0.037476 | 0.037476 | 0.037476 | 0.0 | 6.02 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.04 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.18 Other | | 0.07297 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 898 Dangerous builds = 847 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2080658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080658 -235.30202 -235.30202 -164.60997 -93.881276 -140.22709 -259.72153 -235.30202 0 2080700 -235.30328 -235.30328 -3.6493125 -2.3091467 -1.9667386 -6.672052 -235.30328 0 2080800 -235.30341 -235.30341 -1.9322672 -3.7954484 -4.2993173 2.2979643 -235.30341 0 2080900 -235.30342 -235.30342 2.3314119 3.3036764 3.5718545 0.11870465 -235.30342 0 2081000 -235.30344 -235.30344 -3.3835977 -2.8742312 -2.756669 -4.5198928 -235.30344 0 2081100 -235.30353 -235.30353 -1.2960291 -1.9441305 -2.1198168 0.17586002 -235.30353 0 2081200 -235.30356 -235.30356 -0.50035944 -0.073626408 -0.70882527 -0.71862665 -235.30356 0 2081300 -235.30356 -235.30356 -0.17532973 -0.27644636 -0.10630262 -0.1432402 -235.30356 0 2081400 -235.30356 -235.30356 0.023502522 0.014177604 0.0074568535 0.04887311 -235.30356 0 2081500 -235.30356 -235.30356 -0.0075231825 -0.0057171926 -0.0067347233 -0.010117632 -235.30356 0 2081508 -235.30356 -235.30356 -0.01327328 -0.014786432 -0.013012664 -0.012020745 -235.30356 0 Loop time of 0.420722 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 = -235.3020242 -235.303564036 -235.303564036 Force two-norm initial, final = 0.667662 4.95036e-05 Force max component initial, final = 0.556908 3.16885e-05 Final line search alpha, max atom move = 1 3.16885e-05 Iterations, force evaluations = 850 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19729 | 0.19729 | 0.19729 | 0.0 | 46.89 Neigh | 0.15211 | 0.15211 | 0.15211 | 0.0 | 36.15 Comm | 0.026999 | 0.026999 | 0.026999 | 0.0 | 6.42 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.04 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.17 Other | | 0.04345 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 774 Dangerous builds = 689 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2081508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081508 -235.31536 -235.31536 -155.4508 -86.570679 -127.78508 -251.99662 -235.31536 0 2081600 -235.31716 -235.31716 -11.833361 -14.079059 -15.311963 -6.1090609 -235.31716 0 2081700 -235.31722 -235.31722 -4.6851807 -2.208827 -1.0001355 -10.84658 -235.31722 0 2081800 -235.31727 -235.31727 5.0676071 2.8983671 1.8515703 10.452884 -235.31727 0 2081900 -235.31731 -235.31731 -7.4288238 -8.8318507 -9.6177991 -3.8368217 -235.31731 0 2082000 -235.31734 -235.31734 -3.1669898 -1.4892111 -0.65833501 -7.3534233 -235.31734 0 2082100 -235.31737 -235.31737 3.7878128 2.4142519 1.7438656 7.2053208 -235.31737 0 2082200 -235.31738 -235.31738 -5.2539291 -6.1842963 -6.7147929 -2.8626982 -235.31738 0 2082300 -235.31758 -235.31758 -9.4967009 -11.712635 -13.021415 -3.7560525 -235.31758 0 2082400 -235.3176 -235.3176 -3.3139115 -3.7246439 -3.6116146 -2.605476 -235.3176 0 2082500 -235.31761 -235.31761 0.96024182 2.3184672 -0.094619816 0.65687808 -235.31761 0 2082600 -235.31761 -235.31761 -0.074266477 -0.60733156 0.23725807 0.14727406 -235.31761 0 2082700 -235.31761 -235.31761 0.0036338421 0.0032291183 0.0078982853 -0.00022587728 -235.31761 0 2082800 -235.31761 -235.31761 0.0065327541 -0.0050220928 0.017856476 0.0067638787 -235.31761 0 2082838 -235.31761 -235.31761 0.0089381658 0.0079434695 0.0085207448 0.010350283 -235.31761 0 Loop time of 0.734308 on 1 procs for 1330 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.315364836 -235.317607998 -235.317607998 Force two-norm initial, final = 0.637549 3.60035e-05 Force max component initial, final = 0.540185 2.21902e-05 Final line search alpha, max atom move = 1 2.21902e-05 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33335 | 0.33335 | 0.33335 | 0.0 | 45.40 Neigh | 0.27741 | 0.27741 | 0.27741 | 0.0 | 37.78 Comm | 0.047446 | 0.047446 | 0.047446 | 0.0 | 6.46 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.04 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.17 Other | | 0.07461 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1307 Dangerous builds = 1150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2082838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2082838 -235.32984 -235.32984 -185.7042 -88.837875 -146.08735 -322.18737 -235.32984 0 2082900 -235.33512 -235.33512 -14.625326 -8.0350122 -2.0300441 -33.810921 -235.33512 0 2083000 -235.33562 -235.33562 14.983331 9.0747883 3.6521099 32.223094 -235.33562 0 2083100 -235.33595 -235.33595 -22.261195 -25.691319 -29.622685 -11.469582 -235.33595 0 2083200 -235.33618 -235.33618 -8.1034939 -4.4424444 -0.94011659 -18.927921 -235.33618 0 2083300 -235.33636 -235.33636 8.9337702 5.3411098 1.8823451 19.577856 -235.33636 0 2083400 -235.33649 -235.33649 -14.365729 -16.550206 -19.127189 -7.4197907 -235.33649 0 2083500 -235.33659 -235.33659 -5.3647099 -2.9527845 -0.55215736 -12.589188 -235.33659 0 2083600 -235.33667 -235.33667 6.2230484 3.6828203 1.1520481 13.834277 -235.33667 0 2083700 -235.33674 -235.33674 -10.567223 -12.165425 -14.084001 -5.4522445 -235.33674 0 2083800 -235.3368 -235.3368 -4.0226235 -2.2145508 -0.37542561 -9.4778942 -235.3368 0 2083900 -235.33685 -235.33685 4.8096516 2.8248075 0.80863064 10.795517 -235.33685 0 2084000 -235.33689 -235.33689 -8.4598476 -9.7330851 -11.277456 -4.3690022 -235.33689 0 2084100 -235.33693 -235.33693 -3.2455001 -1.782572 -0.27457389 -7.6793545 -235.33693 0 2084200 -235.33696 -235.33696 3.9535792 2.3041608 0.60703039 8.9495465 -235.33696 0 2084300 -235.33699 -235.33699 -7.1312464 -8.2000035 -9.5058951 -3.6878406 -235.33699 0 2084400 -235.33702 -235.33702 -2.8314374 -1.5741455 -0.26716689 -6.6529998 -235.33702 0 2084500 -235.33704 -235.33704 3.5936855 2.2543045 0.87182316 7.6549289 -235.33704 0 2084600 -235.33706 -235.33706 -6.0078917 -6.8753105 -7.9454719 -3.2028927 -235.33706 0 2084700 -235.33709 -235.33709 -2.5824363 -1.4135633 -0.18876217 -6.1449833 -235.33709 0 2084800 -235.3371 -235.3371 3.3685263 2.2837424 1.1655678 6.6562687 -235.3371 0 2084900 -235.33712 -235.33712 -5.2016041 -5.9269022 -6.8287101 -2.8492 -235.33712 0 2085000 -235.33714 -235.33714 -2.3844807 -1.2884203 -0.13284201 -5.7321798 -235.33714 0 2085100 -235.33715 -235.33715 3.1342717 2.2247573 1.2885631 5.8894947 -235.33715 0 2085200 -235.33717 -235.33717 -4.6186074 -5.2436279 -6.0258157 -2.5863786 -235.33717 0 2085300 -235.33718 -235.33718 -2.0901035 -1.0824483 -0.013761934 -5.1741002 -235.33718 0 2085400 -235.33719 -235.33719 2.8561898 2.0133662 1.1414666 5.4137367 -235.33719 0 2085500 -235.3372 -235.3372 -4.1735331 -4.7416022 -5.4535149 -2.3254823 -235.3372 0 2085600 -235.33722 -235.33722 -1.7804623 -0.8618893 0.11786926 -4.5973669 -235.33722 0 2085700 -235.33723 -235.33723 2.7499569 1.9761004 1.1755028 5.0982677 -235.33723 0 2085800 -235.33724 -235.33724 -3.6868238 -4.2306388 -4.9071763 -1.9226562 -235.33724 0 2085900 -235.33725 -235.33725 -1.5349184 -0.67649665 0.24418753 -4.1724462 -235.33725 0 2086000 -235.33725 -235.33725 2.7518888 2.0554063 1.3383175 4.8619425 -235.33725 0 2086100 -235.33726 -235.33726 -3.2638 -3.7873482 -4.4340067 -1.570045 -235.33726 0 2086200 -235.33727 -235.33727 -1.3332054 -0.5214853 0.3535375 -3.8316685 -235.33727 0 2086300 -235.33728 -235.33728 2.6655733 2.0180115 1.3517017 4.6270068 -235.33728 0 2086400 -235.33729 -235.33729 -2.873065 -3.3802635 -4.0019252 -1.2370064 -235.33729 0 2086500 -235.3373 -235.3373 -1.143141 -0.34965696 0.5107698 -3.5905359 -235.3373 0 2086600 -235.3373 -235.3373 2.5038854 1.8813094 1.2380123 4.3923344 -235.3373 0 2086700 -235.33731 -235.33731 -2.5382311 -3.0106689 -3.5878667 -1.0161579 -235.33731 0 2086800 -235.33732 -235.33732 -0.95807501 -0.17575915 0.67762375 -3.3760896 -235.33732 0 2086900 -235.33732 -235.33732 2.2020674 1.5812976 0.93247645 4.092428 -235.33732 0 2087000 -235.33733 -235.33733 -2.2377904 -2.6161249 -3.0834145 -1.0138318 -235.33733 0 2087100 -235.33751 -235.33751 2.474346 1.8562437 1.288678 4.2781164 -235.33751 0 2087200 -235.33752 -235.33752 0.69256471 0.51856402 0.85129519 0.70783492 -235.33752 0 2087300 -235.33752 -235.33752 0.047296091 0.051616659 0.02172649 0.068545126 -235.33752 0 2087400 -235.33752 -235.33752 -0.032562701 -0.02934402 -0.035740532 -0.032603553 -235.33752 0 2087422 -235.33752 -235.33752 0.00012348129 0.00010766092 7.3371369e-05 0.00018941158 -235.33752 0 Loop time of 3.77808 on 1 procs for 4584 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.329843318 -235.337516462 -235.337516462 Force two-norm initial, final = 0.790573 2.25825e-06 Force max component initial, final = 0.690386 6.41479e-07 Final line search alpha, max atom move = 0.5 3.2074e-07 Iterations, force evaluations = 4584 9166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4069 | 1.4069 | 1.4069 | 0.0 | 37.24 Neigh | 1.8131 | 1.8131 | 1.8131 | 0.0 | 47.99 Comm | 0.24559 | 0.24559 | 0.24559 | 0.0 | 6.50 Output | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.02 Modify | 0.0045795 | 0.0045795 | 0.0045795 | 0.0 | 0.12 Other | | 0.3069 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 7064 Dangerous builds = 6344 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2087422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087422 -235.36318 -235.36318 -151.70093 -85.318262 -75.706418 -294.07812 -235.36318 0 2087500 -235.36778 -235.36778 13.720466 8.8667115 3.2431058 29.051579 -235.36778 0 2087600 -235.36802 -235.36802 -17.916032 -20.473509 -23.995062 -9.2795236 -235.36802 0 2087700 -235.36817 -235.36817 -6.0697951 -3.5356644 -0.43330304 -14.240418 -235.36817 0 2087800 -235.36827 -235.36827 6.6219932 4.2155213 1.2350674 14.415391 -235.36827 0 2087900 -235.36833 -235.36833 -10.185177 -11.61628 -13.662952 -5.2762995 -235.36833 0 2088000 -235.36839 -235.36839 -3.6869586 -2.1437221 -0.18714755 -8.7300061 -235.36839 0 2088100 -235.36843 -235.36843 4.3625752 2.751459 0.70807688 9.6281897 -235.36843 0 2088200 -235.36846 -235.36846 -7.1969752 -8.2003033 -9.6595227 -3.7310997 -235.36846 0 2088300 -235.36849 -235.36849 -2.6886851 -1.5636134 -0.11485305 -6.3875889 -235.36849 0 2088400 -235.36851 -235.36851 3.5708064 2.4392115 0.99341575 7.2797918 -235.36851 0 2088500 -235.36853 -235.36853 -5.4098906 -6.1251549 -7.1806921 -2.923825 -235.36853 0 2088600 -235.36854 -235.36854 -2.3511313 -1.3546314 -0.058627703 -5.6401349 -235.36854 0 2088700 -235.36856 -235.36856 3.1145654 2.2986041 1.2569302 5.7881619 -235.36856 0 2088800 -235.36857 -235.36857 -4.3614493 -4.9118252 -5.7325918 -2.439931 -235.36857 0 2088900 -235.36858 -235.36858 -1.8428835 -0.98686988 0.13588454 -4.677665 -235.36858 0 2089000 -235.36859 -235.36859 2.7900782 2.0873077 1.1874715 5.0954555 -235.36859 0 2089100 -235.3686 -235.3686 -3.5288986 -4.0239312 -4.7579454 -1.8048191 -235.3686 0 2089200 -235.36861 -235.36861 -1.4253369 -0.66501739 0.34006285 -3.9510563 -235.36861 0 2089300 -235.36862 -235.36862 2.6810898 2.0813896 1.315982 4.6458978 -235.36862 0 2089400 -235.36863 -235.36863 -2.8439245 -3.2966908 -3.9631073 -1.2719755 -235.36863 0 2089500 -235.36864 -235.36864 -1.0752279 -0.34854376 0.62021188 -3.4973519 -235.36864 0 2089600 -235.36875 -235.36875 1.0529347 0.34413956 -0.60934292 3.4240075 -235.36875 0 2089700 -235.36879 -235.36879 0.16144087 0.16498486 -0.0033791148 0.32271688 -235.36879 0 2089800 -235.3688 -235.3688 0.74497993 0.47180597 0.61361084 1.149523 -235.3688 0 2089900 -235.3688 -235.3688 0.1874052 0.20060177 0.17629307 0.18532077 -235.3688 0 2090000 -235.3688 -235.3688 0.080966673 0.10478788 0.032031022 0.10608112 -235.3688 0 2090100 -235.3688 -235.3688 0.049529733 0.023481847 0.039561626 0.085545726 -235.3688 0 2090200 -235.3688 -235.3688 0.035866874 0.064956939 0.047572332 -0.0049286496 -235.3688 0 2090300 -235.3688 -235.3688 -0.0016584228 0.00052154219 -0.0019418459 -0.0035549646 -235.3688 0 2090358 -235.3688 -235.3688 -0.0027287924 -0.0037419528 -0.003624094 -0.00082033037 -235.3688 0 Loop time of 2.41357 on 1 procs for 2936 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.363177204 -235.368796693 -235.368796693 Force two-norm initial, final = 0.688996 1.27686e-05 Force max component initial, final = 0.62971 8.00676e-06 Final line search alpha, max atom move = 1 8.00676e-06 Iterations, force evaluations = 2936 5871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97118 | 0.97118 | 0.97118 | 0.0 | 40.24 Neigh | 1.0423 | 1.0423 | 1.0423 | 0.0 | 43.19 Comm | 0.1723 | 0.1723 | 0.1723 | 0.0 | 7.14 Output | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.02 Modify | 0.0032146 | 0.0032146 | 0.0032146 | 0.0 | 0.13 Other | | 0.2239 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3700 Dangerous builds = 3316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2090358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2090358 -235.39168 -235.39168 -17.648808 -8.5685027 33.174044 -77.551964 -235.39168 0 2090400 -235.39221 -235.39221 -1.6895045 -1.3879358 -1.0124797 -2.6680979 -235.39221 0 2090500 -235.39223 -235.39223 0.58145694 0.95698052 0.42989725 0.35749307 -235.39223 0 2090600 -235.39223 -235.39223 0.044222422 0.067934066 0.042858245 0.021874955 -235.39223 0 2090700 -235.39223 -235.39223 0.014540494 -0.00062028208 0.019657319 0.024584444 -235.39223 0 2090739 -235.39223 -235.39223 0.0026871749 0.012496763 -0.010329769 0.0058945309 -235.39223 0 Loop time of 0.288763 on 1 procs for 381 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.391679555 -235.392228315 -235.392228315 Force two-norm initial, final = 0.18921 4.02883e-05 Force max component initial, final = 0.165994 2.67472e-05 Final line search alpha, max atom move = 1 2.67472e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21285 | 0.21285 | 0.21285 | 0.0 | 73.71 Neigh | 0.045381 | 0.045381 | 0.045381 | 0.0 | 15.72 Comm | 0.0080965 | 0.0080965 | 0.0080965 | 0.0 | 2.80 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.04 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.13 Other | | 0.02198 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 84 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2090739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2090739 -235.39941 -235.39941 80.313814 41.961114 92.760093 106.22024 -235.39941 0 2090800 -235.39964 -235.39964 -3.2126569 -4.7469524 -6.4265209 1.5355026 -235.39964 0 2090900 -235.39965 -235.39965 2.254458 2.9764599 3.4047156 0.38219863 -235.39965 0 2091000 -235.39966 -235.39966 -2.3290833 -1.79788 -1.4951312 -3.6942386 -235.39966 0 2091100 -235.39969 -235.39969 -0.51392134 -0.6833853 -0.21948466 -0.63889406 -235.39969 0 2091200 -235.3997 -235.3997 -0.47666562 -1.8781838 0.31395387 0.13423306 -235.3997 0 2091300 -235.3997 -235.3997 -0.35526706 -0.11710413 -0.73813036 -0.21056669 -235.3997 0 2091400 -235.3997 -235.3997 -0.12874088 -0.057768779 -0.16073772 -0.16771614 -235.3997 0 2091500 -235.3997 -235.3997 -0.00041004088 -6.8710059e-05 0.00042916896 -0.0015905815 -235.3997 0 2091600 -235.3997 -235.3997 -0.0015490029 -0.0016050886 -0.0015754213 -0.0014664988 -235.3997 0 2091700 -235.3997 -235.3997 -1.6934206e-05 -6.672349e-05 -0.00014230321 0.00015822408 -235.3997 0 2091800 -235.3997 -235.3997 -1.0985878e-07 -2.1129363e-06 1.5502618e-06 2.3309816e-07 -235.3997 0 2091900 -235.3997 -235.3997 -6.2262928e-08 -4.3422912e-08 8.5502899e-09 -1.5191616e-07 -235.3997 0 2092000 -235.3997 -235.3997 8.8323354e-07 8.1909778e-07 1.0930192e-06 7.3758362e-07 -235.3997 0 2092068 -235.3997 -235.3997 -3.0672595e-09 -4.9839743e-09 -9.5232732e-09 5.3054689e-09 -235.3997 0 Loop time of 0.980247 on 1 procs for 1329 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.399407346 -235.399699096 -235.399699096 Force two-norm initial, final = 0.316462 4.39332e-11 Force max component initial, final = 0.227349 2.03813e-11 Final line search alpha, max atom move = 1 2.03813e-11 Iterations, force evaluations = 1329 2655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56503 | 0.56503 | 0.56503 | 0.0 | 57.64 Neigh | 0.25633 | 0.25633 | 0.25633 | 0.0 | 26.15 Comm | 0.071934 | 0.071934 | 0.071934 | 0.0 | 7.34 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 0.13 Other | | 0.08546 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 474 Dangerous builds = 411 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2092068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092068 -235.39377 -235.39377 154.19102 82.260335 122.61122 257.70151 -235.39377 0 2092100 -235.39602 -235.39602 6.7188201 11.206059 11.892631 -2.942229 -235.39602 0 2092200 -235.3962 -235.3962 -9.2728417 -8.9711885 -8.7382602 -10.109076 -235.3962 0 2092300 -235.39622 -235.39622 0.39313528 -0.29275617 -0.42586507 1.8980271 -235.39622 0 2092400 -235.39623 -235.39623 0.67613814 0.92122947 0.86571041 0.24147454 -235.39623 0 2092500 -235.39623 -235.39623 0.00095947942 0.00035349176 -0.039067467 0.041592414 -235.39623 0 2092600 -235.39623 -235.39623 -0.023710318 0.018095344 -0.055999738 -0.03322656 -235.39623 0 2092700 -235.39623 -235.39623 -0.013192307 -0.027606094 -0.0022801106 -0.0096907158 -235.39623 0 2092800 -235.39623 -235.39623 0.0019109537 -0.0048951457 0.0079993848 0.002628622 -235.39623 0 2092900 -235.39623 -235.39623 2.9728323e-06 3.2399189e-05 -3.5378804e-05 1.1898112e-05 -235.39623 0 2093000 -235.39623 -235.39623 2.4412409e-07 -6.3707447e-07 3.4225062e-07 1.0271961e-06 -235.39623 0 2093052 -235.39623 -235.39623 1.5616397e-07 -1.8158951e-07 -2.6015965e-06 3.2516779e-06 -235.39623 0 Loop time of 0.408038 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.393769544 -235.396226926 -235.396226926 Force two-norm initial, final = 0.644114 9.16471e-09 Force max component initial, final = 0.551659 6.95993e-09 Final line search alpha, max atom move = 1 6.95993e-09 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27085 | 0.27085 | 0.27085 | 0.0 | 66.38 Neigh | 0.052136 | 0.052136 | 0.052136 | 0.0 | 12.78 Comm | 0.022102 | 0.022102 | 0.022102 | 0.0 | 5.42 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.05 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.25 Other | | 0.06174 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 224 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2093052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093052 -235.38664 -235.38664 179.96167 99.264563 131.09202 309.52842 -235.38664 0 2093100 -235.38979 -235.38979 -7.8315028 -8.3030966 -8.776705 -6.4147069 -235.38979 0 2093200 -235.3899 -235.3899 -0.53986606 -0.85377995 -0.89769272 0.13187448 -235.3899 0 2093300 -235.38999 -235.38999 -2.8775396 -3.8902909 -3.9610576 -0.78127036 -235.38999 0 2093400 -235.39 -235.39 0.82130882 -0.44787674 1.279976 1.6318272 -235.39 0 2093500 -235.39 -235.39 -0.20423495 -0.62873472 0.69107191 -0.67504203 -235.39 0 2093600 -235.39 -235.39 0.12156755 0.21419667 0.025438718 0.12506727 -235.39 0 2093638 -235.39 -235.39 0.020650205 0.0091489258 0.044654684 0.0081470049 -235.39 0 Loop time of 0.387813 on 1 procs for 586 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.38664256 -235.389998281 -235.389998281 Force two-norm initial, final = 0.760918 0.000106946 Force max component initial, final = 0.662807 9.56479e-05 Final line search alpha, max atom move = 1 9.56479e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21957 | 0.21957 | 0.21957 | 0.0 | 56.62 Neigh | 0.095009 | 0.095009 | 0.095009 | 0.0 | 24.50 Comm | 0.016843 | 0.016843 | 0.016843 | 0.0 | 4.34 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.15 Other | | 0.0557 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 394 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2093638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093638 -235.37798 -235.37798 151.23263 72.338508 125.79527 255.5641 -235.37798 0 2093700 -235.37959 -235.37959 -9.8381479 -12.374354 -12.31047 -4.8296192 -235.37959 0 2093800 -235.37964 -235.37964 -4.126946 -1.5055834 -1.4514306 -9.4238242 -235.37964 0 2093900 -235.37967 -235.37967 4.2655185 2.5150974 2.4790315 7.8024265 -235.37967 0 2094000 -235.37969 -235.37969 -6.5666118 -8.5407423 -8.4954752 -2.663618 -235.37969 0 2094100 -235.37983 -235.37983 -3.3635505 -1.8863416 -1.8563779 -6.3479319 -235.37983 0 2094200 -235.37985 -235.37985 1.5324881 1.996348 0.78734689 1.8137693 -235.37985 0 2094300 -235.37985 -235.37985 0.077865842 0.021998624 0.12147933 0.090119568 -235.37985 0 2094400 -235.37985 -235.37985 0.026434856 0.044136177 -0.012209735 0.047378126 -235.37985 0 2094500 -235.37985 -235.37985 0.0027267145 -0.006375361 0.039971462 -0.025415957 -235.37985 0 2094600 -235.37985 -235.37985 0.0022368997 0.012344294 -0.02176345 0.016129855 -235.37985 0 2094643 -235.37985 -235.37985 0.0048634985 0.010763977 0.0020515556 0.0017749627 -235.37985 0 Loop time of 0.649448 on 1 procs for 1005 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.3779826 -235.379852273 -235.379852273 Force two-norm initial, final = 0.636725 2.52936e-05 Force max component initial, final = 0.547442 2.30701e-05 Final line search alpha, max atom move = 1 2.30701e-05 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2927 | 0.2927 | 0.2927 | 0.0 | 45.07 Neigh | 0.22755 | 0.22755 | 0.22755 | 0.0 | 35.04 Comm | 0.036962 | 0.036962 | 0.036962 | 0.0 | 5.69 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.16 Other | | 0.09102 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 866 Dangerous builds = 798 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2094643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2094643 -235.36059 -235.36059 106.77773 26.393579 102.63735 191.30226 -235.36059 0 2094700 -235.36138 -235.36138 -8.1535126 -7.2152591 -7.2858111 -9.9594678 -235.36138 0 2094800 -235.36142 -235.36142 -1.9581001 -4.5570795 -4.1201159 2.8028952 -235.36142 0 2094900 -235.36143 -235.36143 2.2811245 3.5154515 3.3007366 0.027185397 -235.36143 0 2095000 -235.36148 -235.36148 -1.5531848 -0.7896501 -0.89271646 -2.9771879 -235.36148 0 2095100 -235.36151 -235.36151 -0.1286237 0.09885698 0.063496808 -0.54822489 -235.36151 0 2095200 -235.36152 -235.36152 -0.50623069 -0.54923441 -0.77196372 -0.19749394 -235.36152 0 2095300 -235.36152 -235.36152 -1.8796064 -1.239899 -2.5156269 -1.8832931 -235.36152 0 2095400 -235.36152 -235.36152 -0.00060660157 -0.0075381911 0.0074063531 -0.0016879668 -235.36152 0 2095500 -235.36152 -235.36152 0.0073942847 0.010044352 0.0071041471 0.0050343551 -235.36152 0 2095600 -235.36152 -235.36152 0.0086589571 0.017166869 -0.0024035488 0.011213551 -235.36152 0 2095700 -235.36152 -235.36152 -0.0031291041 -0.0032832325 -0.0021606767 -0.0039434032 -235.36152 0 2095800 -235.36152 -235.36152 -0.026928946 -0.0230906 -0.032888368 -0.02480787 -235.36152 0 2095900 -235.36152 -235.36152 -0.00089709361 0.0043843155 -0.0091688574 0.0020932612 -235.36152 0 2096000 -235.36152 -235.36152 -0.00039973608 -0.00037582637 -0.00040130537 -0.00042207649 -235.36152 0 2096057 -235.36152 -235.36152 3.6997796e-08 -1.6702882e-06 -1.3081019e-06 3.0893835e-06 -235.36152 0 Loop time of 0.632081 on 1 procs for 1414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.360587225 -235.36152105 -235.36152105 Force two-norm initial, final = 0.4734 6.64312e-08 Force max component initial, final = 0.409904 1.84848e-08 Final line search alpha, max atom move = 0.5 9.24241e-09 Iterations, force evaluations = 1414 2827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35224 | 0.35224 | 0.35224 | 0.0 | 55.73 Neigh | 0.16102 | 0.16102 | 0.16102 | 0.0 | 25.48 Comm | 0.037209 | 0.037209 | 0.037209 | 0.0 | 5.89 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.04 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.21 Other | | 0.08 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 712 Dangerous builds = 632 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2096057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2096057 -235.33336 -235.33336 65.271163 -20.696428 66.584458 149.92546 -235.33336 0 2096100 -235.33395 -235.33395 -1.9013382 -4.6704067 -3.7743272 2.7407194 -235.33395 0 2096200 -235.33396 -235.33396 2.2557674 3.5355418 3.111958 0.11980236 -235.33396 0 2096300 -235.33397 -235.33397 -2.9895892 -2.3182105 -2.5024037 -4.1481535 -235.33397 0 2096400 -235.33398 -235.33398 -1.3110176 -2.8984002 -2.3806915 1.3460389 -235.33398 0 2096500 -235.33402 -235.33402 0.63538502 0.66710575 0.37919565 0.85985366 -235.33402 0 2096600 -235.33403 -235.33403 -0.86268071 -1.7914917 -0.53743791 -0.25911254 -235.33403 0 2096700 -235.33403 -235.33403 -0.044195375 -0.023876668 -0.057445478 -0.05126398 -235.33403 0 2096800 -235.33403 -235.33403 -0.081512879 -0.070944752 -0.1007083 -0.072885584 -235.33403 0 2096900 -235.33403 -235.33403 -0.024851041 -0.019608211 -0.031636819 -0.023308092 -235.33403 0 2097000 -235.33403 -235.33403 -0.0051189731 -0.0040446722 -0.0042688992 -0.0070433478 -235.33403 0 2097092 -235.33403 -235.33403 -0.0088691198 -0.014320337 0.005942244 -0.018229266 -235.33403 0 Loop time of 0.50082 on 1 procs for 1035 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.333360605 -235.33403018 -235.33403018 Force two-norm initial, final = 0.359156 5.57999e-05 Force max component initial, final = 0.321308 3.90608e-05 Final line search alpha, max atom move = 1 3.90608e-05 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23848 | 0.23848 | 0.23848 | 0.0 | 47.62 Neigh | 0.16716 | 0.16716 | 0.16716 | 0.0 | 33.38 Comm | 0.027955 | 0.027955 | 0.027955 | 0.0 | 5.58 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.18 Other | | 0.06614 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 626 Dangerous builds = 546 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2097092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2097092 -235.30114 -235.30114 67.041887 -13.671985 45.73912 169.05853 -235.30114 0 2097100 -235.30176 -235.30176 58.354197 96.706602 -35.119085 113.47508 -235.30176 0 2097200 -235.30202 -235.30202 -3.7451925 -8.1664908 -6.2891075 3.2200208 -235.30202 0 2097300 -235.30204 -235.30204 2.4061918 4.1224537 3.3879492 -0.29182769 -235.30204 0 2097400 -235.30206 -235.30206 -3.8879152 -3.2072305 -3.4640714 -4.9924438 -235.30206 0 2097500 -235.30211 -235.30211 0.26763446 2.3229481 0.9275411 -2.4475858 -235.30211 0 2097600 -235.30213 -235.30213 -0.29406814 -0.7817825 0.35918872 -0.45961064 -235.30213 0 2097700 -235.30213 -235.30213 -0.048546516 -0.21736805 0.095163786 -0.023435285 -235.30213 0 2097800 -235.30213 -235.30213 -0.001307435 0.010297914 -0.004696339 -0.0095238798 -235.30213 0 2097900 -235.30213 -235.30213 0.023939883 0.028858998 0.019712154 0.023248495 -235.30213 0 2098000 -235.30213 -235.30213 0.0015583589 0.0009621496 0.0015595903 0.0021533367 -235.30213 0 2098100 -235.30213 -235.30213 0.00039329831 0.00055836255 0.0012291479 -0.00060761556 -235.30213 0 2098200 -235.30213 -235.30213 -6.7608817e-05 -0.00044111787 -0.00014623897 0.00038453038 -235.30213 0 2098206 -235.30213 -235.30213 -1.3191581e-05 -6.5025254e-05 -1.2161296e-05 3.7611806e-05 -235.30213 0 Loop time of 0.504221 on 1 procs for 1114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.301137389 -235.302131409 -235.302131409 Force two-norm initial, final = 0.383635 3.15177e-07 Force max component initial, final = 0.362354 1.39425e-07 Final line search alpha, max atom move = 1 1.39425e-07 Iterations, force evaluations = 1114 2227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26084 | 0.26084 | 0.26084 | 0.0 | 51.73 Neigh | 0.15186 | 0.15186 | 0.15186 | 0.0 | 30.12 Comm | 0.031146 | 0.031146 | 0.031146 | 0.0 | 6.18 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.04 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.19 Other | | 0.05918 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 678 Dangerous builds = 585 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2098206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2098206 -235.27315 -235.27315 106.31722 53.62338 37.070372 228.25792 -235.27315 0 2098300 -235.27519 -235.27519 -7.1386109 -6.22222 -6.5634763 -8.6301363 -235.27519 0 2098400 -235.27522 -235.27522 -2.4405376 -5.6354795 -4.3489064 2.662773 -235.27522 0 2098500 -235.27523 -235.27523 2.2932833 3.8411948 3.2228686 -0.18421349 -235.27523 0 2098600 -235.27524 -235.27524 -3.7238408 -3.047223 -3.3139379 -4.8103616 -235.27524 0 2098700 -235.27525 -235.27525 -1.5329343 -3.6373137 -2.7960197 1.8345306 -235.27525 0 2098800 -235.27526 -235.27526 2.6271375 3.5784047 3.1963985 1.1066095 -235.27526 0 2098900 -235.27527 -235.27527 -2.7428627 -1.8610076 -2.2106445 -4.156936 -235.27527 0 2099000 -235.27532 -235.27532 -26.390921 -28.58436 -28.280374 -22.308031 -235.27532 0 2099100 -235.27535 -235.27535 -0.57472137 -1.256422 -0.60963977 0.14189766 -235.27535 0 2099200 -235.27535 -235.27535 0.18595047 0.51434522 -0.2925166 0.33602281 -235.27535 0 2099300 -235.27535 -235.27535 -0.0042310363 0.11043297 -0.044650951 -0.078475129 -235.27535 0 2099400 -235.27535 -235.27535 -0.028419849 -0.03202878 -0.022149986 -0.03108078 -235.27535 0 2099500 -235.27535 -235.27535 -0.0038888527 0.0019029971 -0.014278628 0.00070907314 -235.27535 0 2099600 -235.27535 -235.27535 -0.0066959313 -0.0053057657 -0.0032932111 -0.011488817 -235.27535 0 2099700 -235.27535 -235.27535 6.2073576e-06 -1.5274845e-05 4.955716e-06 2.8941201e-05 -235.27535 0 2099800 -235.27535 -235.27535 2.5604903e-06 2.1371669e-05 5.9716898e-05 -7.3407096e-05 -235.27535 0 2099900 -235.27535 -235.27535 2.1044913e-07 -6.5499228e-07 -6.8780951e-08 1.3551206e-06 -235.27535 0 2100000 -235.27535 -235.27535 7.2338903e-10 2.9714672e-08 1.0221231e-08 -3.7765736e-08 -235.27535 0 2100005 -235.27535 -235.27535 -9.9670313e-10 1.9947159e-09 7.5391745e-09 -1.2524e-08 -235.27535 0 Loop time of 0.845474 on 1 procs for 1799 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 = -235.273154569 -235.275353808 -235.275353808 Force two-norm initial, final = 0.519809 7.19915e-11 Force max component initial, final = 0.489297 2.68417e-11 Final line search alpha, max atom move = 1 2.68417e-11 Iterations, force evaluations = 1799 3598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41117 | 0.41117 | 0.41117 | 0.0 | 48.63 Neigh | 0.28691 | 0.28691 | 0.28691 | 0.0 | 33.93 Comm | 0.052819 | 0.052819 | 0.052819 | 0.0 | 6.25 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.04 Modify | 0.0015006 | 0.0015006 | 0.0015006 | 0.0 | 0.18 Other | | 0.09274 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5855 Ave neighs/atom = 50.4741 Neighbor list builds = 1375 Dangerous builds = 1218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2100005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2100005 -235.26101 -235.26101 128.91059 114.71443 27.115767 244.90157 -235.26101 0 2100100 -235.2632 -235.2632 -12.029514 -25.441733 -22.421696 11.774887 -235.2632 0 2100200 -235.26344 -235.26344 6.119467 10.05253 9.1769399 -0.87106889 -235.26344 0 2100300 -235.26352 -235.26352 -9.2792433 -8.2244009 -8.4968679 -11.116461 -235.26352 0 2100400 -235.26357 -235.26357 -3.3700558 -7.1876401 -6.4648733 3.5423461 -235.26357 0 2100500 -235.2636 -235.2636 2.5625104 4.3355406 3.9968584 -0.64486797 -235.2636 0 2100600 -235.26362 -235.26362 -4.8482125 -4.1699683 -4.3198873 -6.0547818 -235.26362 0 2100700 -235.26363 -235.26363 -1.9059759 -4.133624 -3.7239961 2.1396922 -235.26363 0 2100800 -235.26364 -235.26364 2.3630242 3.4795849 3.277005 0.33248279 -235.26364 0 2100900 -235.26365 -235.26365 -3.1381304 -2.5125278 -2.6411536 -4.2607098 -235.26365 0 2101000 -235.26366 -235.26366 -1.4221412 -3.0888096 -2.7863911 1.6087771 -235.26366 0 2101100 -235.26367 -235.26367 2.9181675 3.5814826 3.468041 1.704979 -235.26367 0 2101200 -235.26368 -235.26368 -2.5731634 -1.7282368 -1.8930876 -4.0981658 -235.26368 0 2101300 -235.26373 -235.26373 13.415278 16.701448 16.148943 7.3954436 -235.26373 0 2101400 -235.26376 -235.26376 0.25176278 -0.55170691 -0.72708636 2.0340816 -235.26376 0 2101500 -235.26376 -235.26376 -0.58828433 -0.28991662 -0.52727774 -0.94765862 -235.26376 0 2101600 -235.26376 -235.26376 0.031956367 0.09047158 -0.0027339105 0.0081314305 -235.26376 0 2101700 -235.26376 -235.26376 0.029617837 0.0018932291 0.036174629 0.050785651 -235.26376 0 2101800 -235.26376 -235.26376 0.013479394 0.020368989 0.009488014 0.010581178 -235.26376 0 2101897 -235.26376 -235.26376 -0.0057392966 -0.0056108849 -0.0093173663 -0.0022896386 -235.26376 0 Loop time of 1.09328 on 1 procs for 1892 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 = -235.261006724 -235.263757733 -235.263757733 Force two-norm initial, final = 0.594246 2.41251e-05 Force max component initial, final = 0.525085 1.99944e-05 Final line search alpha, max atom move = 1 1.99944e-05 Iterations, force evaluations = 1892 3784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45901 | 0.45901 | 0.45901 | 0.0 | 41.99 Neigh | 0.45517 | 0.45517 | 0.45517 | 0.0 | 41.63 Comm | 0.072441 | 0.072441 | 0.072441 | 0.0 | 6.63 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.03 Modify | 0.0017171 | 0.0017171 | 0.0017171 | 0.0 | 0.16 Other | | 0.1046 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5855 Ave neighs/atom = 50.4741 Neighbor list builds = 2186 Dangerous builds = 1956 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2101897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2101897 -235.26207 -235.26207 37.442855 25.054965 10.424986 76.848613 -235.26207 0 2101900 -235.2621 -235.2621 9.9703848 11.418151 10.091666 8.4013369 -235.2621 0 2102000 -235.26226 -235.26226 -2.4496256 -5.3116943 -5.1150814 3.0778988 -235.26226 0 2102100 -235.26227 -235.26227 2.4879502 3.3533876 3.2863534 0.82410963 -235.26227 0 2102200 -235.26229 -235.26229 0.10285683 0.2670012 0.20815823 -0.16658893 -235.26229 0 2102300 -235.2623 -235.2623 -0.010280168 0.0025992138 0.028147463 -0.061587182 -235.2623 0 2102400 -235.2623 -235.2623 0.019125464 0.0047022338 0.031586989 0.021087169 -235.2623 0 2102500 -235.2623 -235.2623 0.025839694 5.705517e-05 0.053793381 0.023668645 -235.2623 0 2102600 -235.2623 -235.2623 0.00017820445 -0.0069391568 0.0049442146 0.0025295555 -235.2623 0 2102700 -235.2623 -235.2623 -0.00024937779 -0.00041321561 -0.0046568682 0.0043219504 -235.2623 0 2102800 -235.2623 -235.2623 0.00065582433 0.0007469216 0.00031851239 0.000902039 -235.2623 0 2102900 -235.2623 -235.2623 0.00052483032 0.0002968917 0.0008409559 0.00043664336 -235.2623 0 2102939 -235.2623 -235.2623 -0.00014107992 -0.00036624845 -3.2357041e-05 -2.4634256e-05 -235.2623 0 Loop time of 0.454563 on 1 procs for 1042 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 = -235.26207137 -235.262296807 -235.262296807 Force two-norm initial, final = 0.178278 8.00473e-07 Force max component initial, final = 0.164811 7.85471e-07 Final line search alpha, max atom move = 1 7.85471e-07 Iterations, force evaluations = 1042 2083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25818 | 0.25818 | 0.25818 | 0.0 | 56.80 Neigh | 0.11027 | 0.11027 | 0.11027 | 0.0 | 24.26 Comm | 0.026523 | 0.026523 | 0.026523 | 0.0 | 5.83 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.05 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.21 Other | | 0.05842 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 516 Dangerous builds = 466 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2102939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2102939 -235.26197 -235.26197 5.3455245 0.26026258 2.509384 13.266927 -235.26197 0 2103000 -235.26198 -235.26198 0.35177724 0.20055522 0.466938 0.38783851 -235.26198 0 2103100 -235.26198 -235.26198 -2.8244046e-05 -0.00037070014 -0.00030040639 0.00058637439 -235.26198 0 2103160 -235.26198 -235.26198 -0.0030804904 -0.0082258509 0.0021526167 -0.003168237 -235.26198 0 Loop time of 0.067106 on 1 procs for 221 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 = -235.261970011 -235.261976304 -235.261976304 Force two-norm initial, final = 0.0295301 2.27735e-05 Force max component initial, final = 0.0284541 1.76427e-05 Final line search alpha, max atom move = 1 1.76427e-05 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046737 | 0.046737 | 0.046737 | 0.0 | 69.65 Neigh | 0.005579 | 0.005579 | 0.005579 | 0.0 | 8.31 Comm | 0.0035071 | 0.0035071 | 0.0035071 | 0.0 | 5.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.07 Modify | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.26 Other | | 0.01106 | | | 16.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 32 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2103160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2103160 -235.26243 -235.26243 -7.7309271 -0.33178668 -3.5706565 -19.290338 -235.26243 0 2103200 -235.26245 -235.26245 -0.27623438 0.081321791 0.12834734 -1.0383723 -235.26245 0 2103300 -235.26245 -235.26245 0.076621733 0.15854717 0.060265807 0.011052222 -235.26245 0 2103400 -235.26245 -235.26245 0.02628179 0.037588337 0.039915897 0.0013411355 -235.26245 0 2103500 -235.26245 -235.26245 0.04453443 0.0066526371 0.10188081 0.02506984 -235.26245 0 2103600 -235.26245 -235.26245 -0.0059490137 -0.0050503817 -0.0084953999 -0.0043012595 -235.26245 0 2103626 -235.26245 -235.26245 -0.0029132471 -0.0061069773 0.0014918055 -0.0041245694 -235.26245 0 Loop time of 0.143368 on 1 procs for 466 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 = -235.262434554 -235.26244809 -235.26244809 Force two-norm initial, final = 0.0429063 1.68166e-05 Force max component initial, final = 0.0413731 1.30976e-05 Final line search alpha, max atom move = 1 1.30976e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10418 | 0.10418 | 0.10418 | 0.0 | 72.66 Neigh | 0.0078027 | 0.0078027 | 0.0078027 | 0.0 | 5.44 Comm | 0.0074887 | 0.0074887 | 0.0074887 | 0.0 | 5.22 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.06 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.28 Other | | 0.02341 | | | 16.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 40 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2103626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2103626 -235.26431 -235.26431 -45.93242 -34.291529 -10.559645 -92.946087 -235.26431 0 2103700 -235.26456 -235.26456 -16.227456 -20.559521 -19.629238 -8.4936085 -235.26456 0 2103800 -235.26465 -235.26465 -4.7212001 -1.2901715 -2.0158553 -10.857574 -235.26465 0 2103900 -235.26468 -235.26468 3.5712881 1.923606 2.3292024 6.461056 -235.26468 0 2104000 -235.26471 -235.26471 -16.871523 -18.576899 -18.229899 -13.807772 -235.26471 0 2104100 -235.26472 -235.26472 -5.874992 -3.6874714 -7.4769099 -6.4605947 -235.26472 0 2104200 -235.26473 -235.26473 0.0047476029 -0.0065781081 0.0015470326 0.019273884 -235.26473 0 2104300 -235.26473 -235.26473 0.0079954367 0.042884865 -0.013724237 -0.005174318 -235.26473 0 2104400 -235.26473 -235.26473 -5.8092541e-05 0.00032288091 -0.0012126426 0.00071548409 -235.26473 0 2104500 -235.26473 -235.26473 0.00092924836 0.00061863477 0.0014522549 0.00071685539 -235.26473 0 2104600 -235.26473 -235.26473 -3.743275e-06 -5.6477053e-06 8.2588917e-07 -6.4080088e-06 -235.26473 0 2104692 -235.26473 -235.26473 1.665582e-09 -2.8051576e-07 -2.2514773e-07 5.1066023e-07 -235.26473 0 Loop time of 0.452299 on 1 procs for 1066 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 = -235.264312728 -235.264725995 -235.264725995 Force two-norm initial, final = 0.21794 2.9843e-09 Force max component initial, final = 0.199345 1.09531e-09 Final line search alpha, max atom move = 0.5 5.47656e-10 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23898 | 0.23898 | 0.23898 | 0.0 | 52.84 Neigh | 0.13148 | 0.13148 | 0.13148 | 0.0 | 29.07 Comm | 0.027768 | 0.027768 | 0.027768 | 0.0 | 6.14 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.04 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.20 Other | | 0.05301 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 664 Dangerous builds = 593 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2104692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2104692 -235.27665 -235.27665 -121.49108 -108.24684 -20.926323 -235.30008 -235.27665 0 2104700 -235.27712 -235.27712 -78.264758 -95.727137 -91.114459 -47.952677 -235.27712 0 2104800 -235.27866 -235.27866 -17.284985 -3.2419732 -8.2366063 -40.376374 -235.27866 0 2104900 -235.27909 -235.27909 12.065614 4.4458764 7.4408314 24.310136 -235.27909 0 2105000 -235.27923 -235.27923 -12.239797 -16.068834 -14.480024 -6.1705343 -235.27923 0 2105100 -235.2793 -235.2793 -3.9978815 -0.59011094 -1.9360501 -9.4674835 -235.2793 0 2105200 -235.27933 -235.27933 4.1280299 1.2648743 2.4204437 8.6987716 -235.27933 0 2105300 -235.27936 -235.27936 -5.723527 -7.454384 -6.7309738 -2.9852231 -235.27936 0 2105400 -235.27938 -235.27938 -7.9364902 -2.6616926 -4.7867581 -16.36102 -235.27938 0 2105500 -235.2795 -235.2795 -6.4107008 -6.8536639 -6.656403 -5.7220356 -235.2795 0 2105600 -235.27951 -235.27951 -0.66639934 -1.496609 0.87842755 -1.3810166 -235.27951 0 2105700 -235.27952 -235.27952 0.31980193 0.39182697 0.28577456 0.28180427 -235.27952 0 2105800 -235.27952 -235.27952 -0.015197381 -0.039031312 0.01132072 -0.017881552 -235.27952 0 2105900 -235.27952 -235.27952 3.051307e-06 -0.00013028543 0.00034079289 -0.00020135354 -235.27952 0 2106000 -235.27952 -235.27952 1.9303073e-05 2.1056524e-05 1.1616495e-06 3.5691044e-05 -235.27952 0 2106030 -235.27952 -235.27952 2.4868626e-06 2.2897787e-06 2.6645003e-06 2.5063087e-06 -235.27952 0 Loop time of 0.750851 on 1 procs for 1338 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 = -235.276651279 -235.279518894 -235.279518894 Force two-norm initial, final = 0.568319 9.27784e-09 Force max component initial, final = 0.504608 5.709e-09 Final line search alpha, max atom move = 1 5.709e-09 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33363 | 0.33363 | 0.33363 | 0.0 | 44.43 Neigh | 0.29197 | 0.29197 | 0.29197 | 0.0 | 38.89 Comm | 0.048123 | 0.048123 | 0.048123 | 0.0 | 6.41 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.03 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.16 Other | | 0.07568 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1352 Dangerous builds = 1194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2106030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106030 -235.30616 -235.30616 -99.98693 -50.69911 -30.009404 -219.25228 -235.30616 0 2106100 -235.30741 -235.30741 24.158894 9.9835596 15.157466 47.335657 -235.30741 0 2106200 -235.30785 -235.30785 -18.548771 -24.325658 -21.922302 -9.3983519 -235.30785 0 2106300 -235.30797 -235.30797 -5.1000966 -0.91828705 -2.5046363 -11.877367 -235.30797 0 2106400 -235.30802 -235.30802 5.441979 3.1887138 4.0345827 9.1026404 -235.30802 0 2106500 -235.30805 -235.30805 -5.5766115 -7.2524044 -6.5458702 -2.9315599 -235.30805 0 2106600 -235.30807 -235.30807 -2.2946702 -0.17381094 -0.9977027 -5.7124971 -235.30807 0 2106700 -235.30808 -235.30808 2.8001862 1.2929581 1.8678875 5.239713 -235.30808 0 2106800 -235.30817 -235.30817 0.14662511 0.38950569 0.29328693 -0.2429173 -235.30817 0 2106900 -235.30818 -235.30818 -1.1338036 -1.64644 0.22357456 -1.9785454 -235.30818 0 2107000 -235.30818 -235.30818 0.57550578 1.2744753 0.047438739 0.4046033 -235.30818 0 2107100 -235.30818 -235.30818 0.0035259744 0.0011842049 0.010213667 -0.00081994907 -235.30818 0 2107200 -235.30818 -235.30818 -0.013187053 -0.024750436 -0.0089696015 -0.0058411206 -235.30818 0 2107300 -235.30818 -235.30818 -0.0083903617 -0.01557568 0.014844438 -0.024439844 -235.30818 0 2107400 -235.30818 -235.30818 -0.029009332 -0.030209532 -0.018649258 -0.038169208 -235.30818 0 2107500 -235.30818 -235.30818 5.4400424e-05 0.0018974416 0.0011569022 -0.0028911425 -235.30818 0 2107600 -235.30818 -235.30818 -0.0018956896 -0.00080429432 -0.002847033 -0.0020357415 -235.30818 0 2107700 -235.30818 -235.30818 -1.8479695e-05 -0.00010253835 3.6804988e-05 1.0294273e-05 -235.30818 0 2107789 -235.30818 -235.30818 -1.0962231e-08 1.5028501e-07 1.0423381e-08 -1.9359508e-07 -235.30818 0 Loop time of 0.836002 on 1 procs for 1759 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 = -235.306157582 -235.308177294 -235.308177294 Force two-norm initial, final = 0.497307 1.47042e-08 Force max component initial, final = 0.470068 5.36186e-09 Final line search alpha, max atom move = 0.5 2.68093e-09 Iterations, force evaluations = 1759 3517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41869 | 0.41869 | 0.41869 | 0.0 | 50.08 Neigh | 0.26548 | 0.26548 | 0.26548 | 0.0 | 31.76 Comm | 0.053046 | 0.053046 | 0.053046 | 0.0 | 6.35 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.04 Modify | 0.0015855 | 0.0015855 | 0.0015855 | 0.0 | 0.19 Other | | 0.09688 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1246 Dangerous builds = 1107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2107789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2107789 -235.33899 -235.33899 -62.45156 13.907424 -42.738602 -158.5235 -235.33899 0 2107800 -235.33974 -235.33974 -5.1015114 -3.3414855 -3.6375864 -8.3254623 -235.33974 0 2107900 -235.33985 -235.33985 -0.79297432 -1.6306641 -1.3761144 0.62785554 -235.33985 0 2108000 -235.33987 -235.33987 -3.2942029 -1.8836145 -3.5231355 -4.4758586 -235.33987 0 2108100 -235.33987 -235.33987 -0.0090971058 0.0520979 -0.13721617 0.057826954 -235.33987 0 2108200 -235.33987 -235.33987 -0.061718222 0.040980251 -0.059832585 -0.16630233 -235.33987 0 2108300 -235.33987 -235.33987 -0.020627822 -0.034245384 -0.03172289 0.0040848078 -235.33987 0 2108400 -235.33987 -235.33987 -0.0043465744 -0.0080473566 -0.00076414025 -0.0042282264 -235.33987 0 2108500 -235.33987 -235.33987 -0.0019214628 -0.0050194488 -0.013816937 0.013071998 -235.33987 0 2108600 -235.33987 -235.33987 -2.9999485e-05 -3.3367965e-05 -0.00011372977 5.7099277e-05 -235.33987 0 2108700 -235.33987 -235.33987 -2.5807381e-07 -2.3577225e-07 -3.5001594e-07 -1.8843326e-07 -235.33987 0 2108712 -235.33987 -235.33987 -8.4258764e-07 -1.5416378e-06 -2.5980497e-07 -7.263201e-07 -235.33987 0 Loop time of 0.307135 on 1 procs for 923 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 = -235.338991016 -235.339868555 -235.339868555 Force two-norm initial, final = 0.359757 3.70552e-09 Force max component initial, final = 0.339804 3.3032e-09 Final line search alpha, max atom move = 1 3.3032e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2087 | 0.2087 | 0.2087 | 0.0 | 67.95 Neigh | 0.034335 | 0.034335 | 0.034335 | 0.0 | 11.18 Comm | 0.0164 | 0.0164 | 0.0164 | 0.0 | 5.34 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.06 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.26 Other | | 0.04672 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 162 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2108712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2108712 -235.36515 -235.36515 -71.041122 7.6582226 -71.846248 -148.93534 -235.36515 0 2108800 -235.36569 -235.36569 -0.91835453 -3.9064851 -3.5466924 4.6981139 -235.36569 0 2108900 -235.36579 -235.36579 0.43997505 2.4053982 0.63353283 -1.7190059 -235.36579 0 2109000 -235.36579 -235.36579 0.097186553 -0.0096606382 0.082594899 0.2186254 -235.36579 0 2109100 -235.36579 -235.36579 0.0052171221 -0.018072899 -0.0032573279 0.036981594 -235.36579 0 2109200 -235.36579 -235.36579 0.019187254 0.046311122 0.036934931 -0.025684291 -235.36579 0 2109300 -235.36579 -235.36579 0.040729014 0.060963897 0.057750583 0.003472562 -235.36579 0 2109400 -235.36579 -235.36579 0.060137307 0.0092615727 0.057383962 0.11376638 -235.36579 0 2109500 -235.36579 -235.36579 0.001415258 -0.0067258336 -0.0039563815 0.014927989 -235.36579 0 2109526 -235.36579 -235.36579 -0.0075196308 -0.0073532372 -0.0071875343 -0.0080181209 -235.36579 0 Loop time of 0.301923 on 1 procs for 814 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 = -235.365145482 -235.365794269 -235.365794269 Force two-norm initial, final = 0.359009 2.8195e-05 Force max component initial, final = 0.319217 1.71881e-05 Final line search alpha, max atom move = 1 1.71881e-05 Iterations, force evaluations = 814 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18646 | 0.18646 | 0.18646 | 0.0 | 61.76 Neigh | 0.056678 | 0.056678 | 0.056678 | 0.0 | 18.77 Comm | 0.017191 | 0.017191 | 0.017191 | 0.0 | 5.69 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.05 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.23 Other | | 0.04075 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 296 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2109526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2109526 -235.38137 -235.38137 -111.94249 -40.699315 -107.61234 -187.5158 -235.38137 0 2109600 -235.38213 -235.38213 -9.5976361 -16.787884 -16.950639 4.9456145 -235.38213 0 2109700 -235.3823 -235.3823 -15.402267 -15.599087 -15.19163 -15.416082 -235.3823 0 2109800 -235.38232 -235.38232 -4.5531746 -2.4078427 -7.0488635 -4.2028176 -235.38232 0 2109900 -235.38232 -235.38232 -0.22355598 -0.513136 -0.24023085 0.082698919 -235.38232 0 2110000 -235.38232 -235.38232 0.040275458 0.027722607 -0.013891355 0.10699512 -235.38232 0 2110100 -235.38232 -235.38232 0.083753752 0.038784197 0.065716132 0.14676093 -235.38232 0 2110200 -235.38232 -235.38232 0.018455802 0.013885664 0.032547538 0.0089342033 -235.38232 0 2110300 -235.38232 -235.38232 0.026947816 0.043636827 -0.038551473 0.075758093 -235.38232 0 2110400 -235.38232 -235.38232 0.092869714 0.070993763 0.063224282 0.1443911 -235.38232 0 2110500 -235.38232 -235.38232 0.012360117 0.00034499749 0.0058622599 0.030873094 -235.38232 0 2110600 -235.38232 -235.38232 -0.00019150299 -0.0010428265 -0.00045901959 0.00092733715 -235.38232 0 2110700 -235.38232 -235.38232 -0.00010314773 -0.00066884886 0.00028542174 7.3983921e-05 -235.38232 0 2110800 -235.38232 -235.38232 -4.19402e-06 2.3950477e-05 -4.350528e-05 6.9727433e-06 -235.38232 0 2110900 -235.38232 -235.38232 -2.0710969e-07 -1.9952617e-06 9.3938291e-07 4.3454975e-07 -235.38232 0 2111000 -235.38232 -235.38232 -3.0466936e-07 -3.6520273e-07 -1.916601e-07 -3.5714524e-07 -235.38232 0 2111031 -235.38232 -235.38232 1.2867957e-09 1.3851978e-09 1.6662242e-09 8.0896498e-10 -235.38232 0 Loop time of 0.510759 on 1 procs for 1505 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 = -235.38136778 -235.382323281 -235.382323281 Force two-norm initial, final = 0.475463 1.07097e-11 Force max component initial, final = 0.401857 3.57099e-12 Final line search alpha, max atom move = 1 3.57099e-12 Iterations, force evaluations = 1505 3009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34447 | 0.34447 | 0.34447 | 0.0 | 67.44 Neigh | 0.060573 | 0.060573 | 0.060573 | 0.0 | 11.86 Comm | 0.027385 | 0.027385 | 0.027385 | 0.0 | 5.36 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.05 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.26 Other | | 0.07674 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 300 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2111031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2111031 -235.38955 -235.38955 -146.41387 -78.834875 -126.09234 -234.31441 -235.38955 0 2111100 -235.3912 -235.3912 -40.114036 -43.554006 -44.014841 -32.77326 -235.3912 0 2111200 -235.39123 -235.39123 2.7192686 1.6289254 1.4413527 5.0875276 -235.39123 0 2111300 -235.39124 -235.39124 -3.3870421 -4.1637116 -4.2836543 -1.7137604 -235.39124 0 2111400 -235.3913 -235.3913 14.470928 11.502975 10.992124 20.917685 -235.3913 0 2111500 -235.39135 -235.39135 1.3181716 2.7685765 3.4326873 -2.2467489 -235.39135 0 2111600 -235.39136 -235.39136 0.30520064 1.1004608 -0.26631797 0.081459038 -235.39136 0 2111700 -235.39136 -235.39136 0.033518528 0.051304663 0.13232712 -0.083076199 -235.39136 0 2111800 -235.39136 -235.39136 -0.10427985 -0.030319959 -0.11321322 -0.16930637 -235.39136 0 2111900 -235.39136 -235.39136 -0.022180786 0.015043141 -0.042984173 -0.038601326 -235.39136 0 2112000 -235.39136 -235.39136 -0.00336891 -0.0033449728 -0.0059722035 -0.00078955365 -235.39136 0 2112100 -235.39136 -235.39136 -0.0043956736 -0.0068447539 -0.0090074441 0.0026651773 -235.39136 0 2112200 -235.39136 -235.39136 -0.00049437026 -0.00017171259 -0.0011050739 -0.00020632424 -235.39136 0 2112267 -235.39136 -235.39136 0.00071064059 0.0011439357 -0.00040077281 0.0013887588 -235.39136 0 Loop time of 0.533879 on 1 procs for 1236 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 = -235.389552067 -235.391360018 -235.391360018 Force two-norm initial, final = 0.600183 3.9574e-06 Force max component initial, final = 0.502041 2.97574e-06 Final line search alpha, max atom move = 1 2.97574e-06 Iterations, force evaluations = 1236 2471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28826 | 0.28826 | 0.28826 | 0.0 | 53.99 Neigh | 0.14666 | 0.14666 | 0.14666 | 0.0 | 27.47 Comm | 0.032588 | 0.032588 | 0.032588 | 0.0 | 6.10 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.04 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.20 Other | | 0.06506 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 702 Dangerous builds = 611 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2112267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2112267 -235.39423 -235.39423 -164.47746 -99.660701 -123.89285 -269.87882 -235.39423 0 2112300 -235.39527 -235.39527 -52.775254 -63.225515 -65.990214 -29.110033 -235.39527 0 2112400 -235.39629 -235.39629 -17.979207 -8.322437 -5.6469593 -39.968225 -235.39629 0 2112500 -235.39665 -235.39665 13.12267 8.8541008 7.6589901 22.85492 -235.39665 0 2112600 -235.3968 -235.3968 -13.04763 -15.756861 -16.537916 -6.8481142 -235.3968 0 2112700 -235.39689 -235.39689 -5.7418267 -2.6072144 -1.7121267 -12.906139 -235.39689 0 2112800 -235.39694 -235.39694 5.6365219 3.6343992 3.0568306 10.218336 -235.39694 0 2112900 -235.39698 -235.39698 -7.196537 -8.6922808 -9.135639 -3.7616911 -235.39698 0 2113000 -235.39713 -235.39713 5.8233572 4.8229785 4.5273034 8.1197896 -235.39713 0 2113100 -235.39723 -235.39723 -2.2970364 -2.4888334 -2.4715087 -1.9307672 -235.39723 0 2113200 -235.39725 -235.39725 -0.12335031 -0.2728566 -0.15350728 0.056312951 -235.39725 0 2113300 -235.39725 -235.39725 -0.11429954 -0.12135228 -0.08927146 -0.13227489 -235.39725 0 2113400 -235.39725 -235.39725 -0.0011258049 0.0035586804 -0.0012598582 -0.005676237 -235.39725 0 2113500 -235.39725 -235.39725 -0.014387507 -0.013943508 -0.013231905 -0.015987109 -235.39725 0 2113573 -235.39725 -235.39725 0.0040860699 0.0047539558 0.0003684869 0.007135767 -235.39725 0 Loop time of 0.733194 on 1 procs for 1306 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.394230046 -235.397250929 -235.397250929 Force two-norm initial, final = 0.678762 1.97107e-05 Force max component initial, final = 0.578069 1.52867e-05 Final line search alpha, max atom move = 1 1.52867e-05 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31667 | 0.31667 | 0.31667 | 0.0 | 43.19 Neigh | 0.2932 | 0.2932 | 0.2932 | 0.0 | 39.99 Comm | 0.04923 | 0.04923 | 0.04923 | 0.0 | 6.71 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.03 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.16 Other | | 0.07267 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1439 Dangerous builds = 1341 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2113573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2113573 -235.39748 -235.39748 -138.1334 -79.547498 -110.44598 -224.40672 -235.39748 0 2113600 -235.39818 -235.39818 -43.430825 -50.744049 -54.852999 -24.695428 -235.39818 0 2113700 -235.39884 -235.39884 -12.442793 -6.3577522 -2.8552042 -28.115423 -235.39884 0 2113800 -235.39905 -235.39905 9.0505061 5.6905954 3.6580207 17.802902 -235.39905 0 2113900 -235.39914 -235.39914 -10.164118 -12.014792 -13.231342 -5.2462211 -235.39914 0 2114000 -235.3992 -235.3992 -6.8573169 -6.2635124 -5.9224699 -8.3859684 -235.3992 0 2114100 -235.39922 -235.39922 -2.3908591 -4.3915967 -5.689397 2.9084165 -235.39922 0 2114200 -235.39924 -235.39924 2.1432023 3.2549822 3.98046 -0.80583528 -235.39924 0 2114300 -235.39926 -235.39926 -4.2732776 -3.7959763 -3.5091518 -5.5147048 -235.39926 0 2114400 -235.39927 -235.39927 -1.7371909 -3.1017166 -3.9977542 1.8878981 -235.39927 0 2114500 -235.39928 -235.39928 2.2377183 2.9560209 3.4333866 0.32374751 -235.39928 0 2114600 -235.39929 -235.39929 -2.9131905 -2.4951778 -2.2375344 -4.0068595 -235.39929 0 2114700 -235.3993 -235.3993 -1.279121 -2.3572809 -3.0692735 1.5891913 -235.3993 0 2114800 -235.39931 -235.39931 2.6548943 3.13788 3.4662617 1.3605412 -235.39931 0 2114900 -235.39931 -235.39931 -2.4481366 -1.9199689 -1.586002 -3.838439 -235.39931 0 2115000 -235.39933 -235.39933 -1.0942763 -1.6861788 -2.0788772 0.48222719 -235.39933 0 2115100 -235.3994 -235.3994 -1.4995831 -1.1081162 -3.8056334 0.4150004 -235.3994 0 2115200 -235.3994 -235.3994 -1.060621 -1.4240408 -1.4351316 -0.32269055 -235.3994 0 2115300 -235.3994 -235.3994 -0.061479883 -0.036568365 -0.13094401 -0.016927276 -235.3994 0 2115400 -235.3994 -235.3994 0.047809962 0.071766809 0.036477748 0.035185329 -235.3994 0 2115500 -235.3994 -235.3994 0.014173009 9.6432363e-05 0.025485437 0.016937158 -235.3994 0 2115600 -235.3994 -235.3994 0.003420147 0.009615417 -0.005269334 0.0059143581 -235.3994 0 2115700 -235.3994 -235.3994 0.0027870969 0.0032463677 0.0012003709 0.003914552 -235.3994 0 2115709 -235.3994 -235.3994 1.3604562e-06 -0.0001158919 0.00020403567 -8.4062403e-05 -235.3994 0 Loop time of 1.20511 on 1 procs for 2136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.39747547 -235.399403071 -235.399403071 Force two-norm initial, final = 0.568553 1.30843e-06 Force max component initial, final = 0.480499 4.3682e-07 Final line search alpha, max atom move = 0.5 2.1841e-07 Iterations, force evaluations = 2136 4272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52183 | 0.52183 | 0.52183 | 0.0 | 43.30 Neigh | 0.48191 | 0.48191 | 0.48191 | 0.0 | 39.99 Comm | 0.080751 | 0.080751 | 0.080751 | 0.0 | 6.70 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.03 Modify | 0.0019808 | 0.0019808 | 0.0019808 | 0.0 | 0.16 Other | | 0.1182 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2431 Dangerous builds = 2178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2115709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2115709 -235.38881 -235.38881 -60.975805 -31.797724 -80.772277 -70.357416 -235.38881 0 2115800 -235.38892 -235.38892 -0.35707152 -0.38772056 -0.31641097 -0.36708303 -235.38892 0 2115900 -235.38893 -235.38893 -0.22472196 0.096331525 -0.24527362 -0.52522379 -235.38893 0 2116000 -235.38893 -235.38893 0.02878753 0.16847814 -0.014658105 -0.067457447 -235.38893 0 2116100 -235.38893 -235.38893 -0.0064827535 -0.0027328674 -0.01039557 -0.006319823 -235.38893 0 2116200 -235.38893 -235.38893 -0.004086369 -0.0032234038 -0.0036366731 -0.0053990301 -235.38893 0 2116300 -235.38893 -235.38893 -0.0030897978 -0.0041281296 -0.0028362522 -0.0023050115 -235.38893 0 2116400 -235.38893 -235.38893 -0.0018492123 -0.0013118238 -0.0043248797 8.9066598e-05 -235.38893 0 2116403 -235.38893 -235.38893 0.0028685133 0.0020235937 0.0061553741 0.00042657211 -235.38893 0 Loop time of 0.226121 on 1 procs for 694 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 = -235.388811964 -235.38892682 -235.38892682 Force two-norm initial, final = 0.239708 1.52811e-05 Force max component initial, final = 0.172901 1.31779e-05 Final line search alpha, max atom move = 1 1.31779e-05 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16371 | 0.16371 | 0.16371 | 0.0 | 72.40 Neigh | 0.011705 | 0.011705 | 0.011705 | 0.0 | 5.18 Comm | 0.011725 | 0.011725 | 0.011725 | 0.0 | 5.19 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.06 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.29 Other | | 0.0382 | | | 16.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2116403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2116403 -235.36189 -235.36189 30.857567 10.321604 -25.869881 108.12098 -235.36189 0 2116500 -235.36259 -235.36259 -9.0421184 -13.677437 -20.380221 6.9313027 -235.36259 0 2116600 -235.36269 -235.36269 4.0672264 5.160078 6.7975359 0.24406524 -235.36269 0 2116700 -235.36273 -235.36273 -5.2871997 -4.9503033 -4.5565984 -6.3546974 -235.36273 0 2116800 -235.36278 -235.36278 -2.3192482 -2.2695731 -2.3183087 -2.3698627 -235.36278 0 2116900 -235.3628 -235.3628 -5.0006164 -6.2233825 -2.9741913 -5.8042755 -235.3628 0 2117000 -235.3628 -235.3628 -0.1721269 -0.8176429 0.44203281 -0.14077062 -235.3628 0 2117100 -235.3628 -235.3628 0.050907942 0.051566608 0.040059585 0.061097633 -235.3628 0 2117200 -235.3628 -235.3628 -0.00023384601 -0.040272921 0.014038771 0.025532612 -235.3628 0 2117300 -235.3628 -235.3628 0.0017757949 0.001315916 0.0044966372 -0.00048516855 -235.3628 0 2117345 -235.3628 -235.3628 -0.0012064604 -0.00046097514 -0.0023424036 -0.00081600255 -235.3628 0 Loop time of 0.418909 on 1 procs for 942 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 = -235.361888425 -235.362797402 -235.362797402 Force two-norm initial, final = 0.248113 5.62176e-06 Force max component initial, final = 0.231415 5.01482e-06 Final line search alpha, max atom move = 1 5.01482e-06 Iterations, force evaluations = 942 1881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20791 | 0.20791 | 0.20791 | 0.0 | 49.63 Neigh | 0.13574 | 0.13574 | 0.13574 | 0.0 | 32.40 Comm | 0.026645 | 0.026645 | 0.026645 | 0.0 | 6.36 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.17 Other | | 0.04775 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 680 Dangerous builds = 593 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2117345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2117345 -235.32589 -235.32589 169.94229 88.601793 86.540537 334.68455 -235.32589 0 2117400 -235.33148 -235.33148 7.9636652 5.371228 2.5026607 16.017107 -235.33148 0 2117500 -235.33165 -235.33165 -15.529759 -17.823515 -20.701568 -8.0641931 -235.33165 0 2117600 -235.33177 -235.33177 -4.9147463 -2.6200095 -0.028619032 -12.09561 -235.33177 0 2117700 -235.33187 -235.33187 -2.0686633 -10.949973 -21.092918 25.836901 -235.33187 0 2117800 -235.33205 -235.33205 -2.9837206 -1.5919433 -0.07620702 -7.2830115 -235.33205 0 2117900 -235.33209 -235.33209 3.7783749 2.1442488 0.3750252 8.8158507 -235.33209 0 2118000 -235.33211 -235.33211 -6.8621149 -7.8904891 -9.1458703 -3.5499853 -235.33211 0 2118100 -235.33214 -235.33214 -2.5351253 -1.3730153 -0.12107992 -6.1112808 -235.33214 0 2118200 -235.33216 -235.33216 3.3870102 2.1413455 0.81240026 7.2072847 -235.33216 0 2118300 -235.33218 -235.33218 -5.5096632 -6.3019245 -7.2665754 -2.9604898 -235.33218 0 2118400 -235.3322 -235.3322 -2.2686 -1.203922 -0.063551778 -5.5383263 -235.3322 0 2118500 -235.33222 -235.33222 3.0773321 2.1084191 1.0878669 6.0357102 -235.33222 0 2118600 -235.33223 -235.33223 -4.616964 -5.253161 -6.0272884 -2.5704425 -235.33223 0 2118700 -235.33224 -235.33224 -1.9692188 -0.99877341 0.036743514 -4.9456265 -235.33224 0 2118800 -235.33226 -235.33226 2.7655435 1.9261866 1.0482897 5.3221543 -235.33226 0 2118900 -235.33227 -235.33227 -3.9412056 -4.5109753 -5.1983927 -2.1142489 -235.33227 0 2119000 -235.33228 -235.33228 -1.5907807 -0.71747057 0.21311067 -4.2679822 -235.33228 0 2119100 -235.33229 -235.33229 2.7656585 2.0416817 1.2936085 4.9616854 -235.33229 0 2119200 -235.3323 -235.3323 -3.3104422 -3.847898 -4.4877738 -1.5956547 -235.3323 0 2119300 -235.33231 -235.33231 -1.2984697 -0.47867473 0.39496507 -3.8116993 -235.33231 0 2119400 -235.33231 -235.33231 2.6234898 1.9644497 1.2874283 4.6185913 -235.33231 0 2119500 -235.33232 -235.33232 -2.7580109 -3.2565663 -3.8436648 -1.1738015 -235.33232 0 2119600 -235.33233 -235.33233 -1.0376752 -0.23430381 0.62320243 -3.5019243 -235.33233 0 2119700 -235.33234 -235.33234 2.3807971 1.7507545 1.1033258 4.2883112 -235.33234 0 2119800 -235.33234 -235.33234 -2.2143306 -2.6360397 -3.1298888 -0.87706331 -235.33234 0 2119900 -235.33251 -235.33251 -0.27334217 -0.18613083 -0.10189437 -0.53200132 -235.33251 0 2120000 -235.33252 -235.33252 0.037074624 0.2511066 -0.5967001 0.45681737 -235.33252 0 2120100 -235.33252 -235.33252 -0.042489331 -0.024330762 -0.097810843 -0.005326387 -235.33252 0 2120200 -235.33252 -235.33252 -0.010505567 -0.051105113 -0.067922307 0.087510718 -235.33252 0 2120300 -235.33252 -235.33252 0.0060865517 0.0038419425 0.0070099499 0.0074077627 -235.33252 0 2120309 -235.33252 -235.33252 -0.00096433163 -0.0019685162 -0.00061366005 -0.00031081865 -235.33252 0 Loop time of 1.88204 on 1 procs for 2964 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 = -235.325890222 -235.332515356 -235.332515356 Force two-norm initial, final = 0.778918 6.90356e-06 Force max component initial, final = 0.716392 4.21731e-06 Final line search alpha, max atom move = 1 4.21731e-06 Iterations, force evaluations = 2964 5927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72278 | 0.72278 | 0.72278 | 0.0 | 38.40 Neigh | 0.85851 | 0.85851 | 0.85851 | 0.0 | 45.62 Comm | 0.13009 | 0.13009 | 0.13009 | 0.0 | 6.91 Output | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.03 Modify | 0.0025384 | 0.0025384 | 0.0025384 | 0.0 | 0.13 Other | | 0.1676 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 4207 Dangerous builds = 3778 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2120309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2120309 -235.30553 -235.30553 256.2228 137.0001 180.79356 450.87474 -235.30553 0 2120400 -235.31403 -235.31403 -7.1468377 -12.51262 -15.262204 6.3343108 -235.31403 0 2120500 -235.31413 -235.31413 5.3339967 7.5002834 8.6168652 -0.11515844 -235.31413 0 2120600 -235.31422 -235.31422 -10.587187 -9.7935535 -9.478554 -12.489453 -235.31422 0 2120700 -235.31435 -235.31435 5.715117 8.7916155 10.337287 -1.9835511 -235.31435 0 2120800 -235.3144 -235.3144 -8.1248435 -7.5002078 -7.2608615 -9.6134613 -235.3144 0 2120900 -235.31445 -235.31445 -3.9631341 -6.9948801 -8.4715065 3.5769843 -235.31445 0 2121000 -235.31448 -235.31448 3.167686 4.5230224 5.1901792 -0.21014361 -235.31448 0 2121100 -235.31494 -235.31494 -4.2483282 -0.17810175 0.59288663 -13.15977 -235.31494 0 2121200 -235.31499 -235.31499 -2.7388083 -1.3410125 -0.73426884 -6.1411436 -235.31499 0 2121300 -235.31501 -235.31501 0.31328796 1.3192673 -0.040390327 -0.33901306 -235.31501 0 2121400 -235.31501 -235.31501 -0.12566291 -0.014017033 -0.036451801 -0.3265199 -235.31501 0 2121500 -235.31501 -235.31501 -0.00083555004 0.0022760836 -0.003074579 -0.0017081546 -235.31501 0 2121600 -235.31501 -235.31501 0.0061694261 0.0087244395 0.0031249754 0.0066588633 -235.31501 0 2121614 -235.31501 -235.31501 0.0032925593 -0.0044425088 0.0047155728 0.0096046137 -235.31501 0 Loop time of 0.67949 on 1 procs for 1305 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 = -235.30553182 -235.315014397 -235.315014397 Force two-norm initial, final = 1.09583 2.57155e-05 Force max component initial, final = 0.965603 2.05643e-05 Final line search alpha, max atom move = 1 2.05643e-05 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29502 | 0.29502 | 0.29502 | 0.0 | 43.42 Neigh | 0.27231 | 0.27231 | 0.27231 | 0.0 | 40.08 Comm | 0.045199 | 0.045199 | 0.045199 | 0.0 | 6.65 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.04 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.16 Other | | 0.06563 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1428 Dangerous builds = 1266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2121614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2121614 -235.29771 -235.29771 190.50675 109.50121 145.85496 316.16409 -235.29771 0 2121700 -235.29979 -235.29979 -6.5869835 -12.496121 -13.990694 6.7258646 -235.29979 0 2121800 -235.29989 -235.29989 4.7169041 7.1838393 7.8042621 -0.83738892 -235.29989 0 2121900 -235.29996 -235.29996 -8.800151 -8.0125777 -7.8536507 -10.534225 -235.29996 0 2122000 -235.3 -235.3 -3.4851794 -6.6740421 -7.4676434 3.6861473 -235.3 0 2122100 -235.30004 -235.30004 2.7708192 4.2657508 4.6378591 -0.59115221 -235.30004 0 2122200 -235.30006 -235.30006 -5.5188432 -4.9626138 -4.8488859 -6.74503 -235.30006 0 2122300 -235.30008 -235.30008 -2.0410992 -4.0696286 -4.5682829 2.5146138 -235.30008 0 2122400 -235.3001 -235.3001 2.3451283 3.4700175 3.7491374 -0.18376987 -235.3001 0 2122500 -235.30011 -235.30011 -3.9848609 -3.4736466 -3.365811 -5.1151251 -235.30011 0 2122600 -235.30012 -235.30012 -1.7011592 -3.3265605 -3.7236004 1.9466835 -235.30012 0 2122700 -235.30013 -235.30013 2.4316537 3.2326217 3.4332012 0.62913822 -235.30013 0 2122800 -235.30014 -235.30014 -2.9935616 -2.47096 -2.3571991 -4.1525256 -235.30014 0 2122900 -235.30015 -235.30015 -1.3884059 -2.7190496 -3.0427572 1.5965892 -235.30015 0 2123000 -235.30015 -235.30015 2.8639119 3.4266629 3.5714031 1.5936698 -235.30015 0 2123100 -235.30016 -235.30016 -2.6691443 -2.0009133 -1.8514991 -4.1550205 -235.30016 0 2123200 -235.30017 -235.30017 -1.1890391 -2.4184168 -2.7162166 1.5675162 -235.30017 0 2123300 -235.30026 -235.30026 -1.6267128 -2.4021413 -2.5909696 0.11297268 -235.30026 0 2123400 -235.30027 -235.30027 -0.30588789 -0.26277096 -0.41971233 -0.23518038 -235.30027 0 2123500 -235.30027 -235.30027 0.35270754 -0.19516801 0.435494 0.81779663 -235.30027 0 2123600 -235.30027 -235.30027 -0.016065548 -0.019234449 -0.038874139 0.009911945 -235.30027 0 2123700 -235.30027 -235.30027 0.0091128421 0.0057670068 0.0084204621 0.013151058 -235.30027 0 2123800 -235.30027 -235.30027 0.0012440533 0.00099532531 0.0015645168 0.0011723177 -235.30027 0 2123900 -235.30027 -235.30027 1.9204038e-05 0.00012739674 -0.0001596995 8.991488e-05 -235.30027 0 2124000 -235.30027 -235.30027 2.4945986e-07 1.3488818e-07 -5.9228765e-08 6.7272016e-07 -235.30027 0 2124100 -235.30027 -235.30027 -4.3786502e-09 1.8827777e-08 -2.0897484e-08 -1.1066244e-08 -235.30027 0 2124134 -235.30027 -235.30027 3.2452547e-09 4.1745615e-09 1.6867354e-09 3.8744673e-09 -235.30027 0 Loop time of 1.33602 on 1 procs for 2520 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.297709802 -235.300271881 -235.300271881 Force two-norm initial, final = 0.788729 2.05232e-11 Force max component initial, final = 0.677546 8.9515e-12 Final line search alpha, max atom move = 1 8.9515e-12 Iterations, force evaluations = 2520 5040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57487 | 0.57487 | 0.57487 | 0.0 | 43.03 Neigh | 0.53876 | 0.53876 | 0.53876 | 0.0 | 40.33 Comm | 0.090074 | 0.090074 | 0.090074 | 0.0 | 6.74 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.03 Modify | 0.0021276 | 0.0021276 | 0.0021276 | 0.0 | 0.16 Other | | 0.1298 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2802 Dangerous builds = 2502 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2124134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2124134 -235.27671 -235.27671 179.28029 100.42836 144.74896 292.66356 -235.27671 0 2124200 -235.27811 -235.27811 -13.580303 -16.727734 -16.985168 -7.0280048 -235.27811 0 2124300 -235.27819 -235.27819 -5.1438897 -1.8207409 -1.5377859 -12.073142 -235.27819 0 2124400 -235.27825 -235.27825 5.2262277 2.7922381 2.5843871 10.302058 -235.27825 0 2124500 -235.27837 -235.27837 -7.0302382 -3.5438004 -3.3184898 -14.228424 -235.27837 0 2124600 -235.27847 -235.27847 -3.8108296 -6.9785899 -7.1784008 2.7245019 -235.27847 0 2124700 -235.27849 -235.27849 -0.17288518 -0.10242517 0.13846516 -0.55469552 -235.27849 0 2124800 -235.27849 -235.27849 -0.29799474 -0.32427081 -0.32721337 -0.24250003 -235.27849 0 2124900 -235.27849 -235.27849 0.039462775 0.011444547 0.034481864 0.072461914 -235.27849 0 2125000 -235.27849 -235.27849 0.075310315 0.10841 0.10671425 0.010806696 -235.27849 0 2125100 -235.27849 -235.27849 0.033274817 0.040495536 -0.0044161198 0.063745035 -235.27849 0 2125200 -235.27849 -235.27849 -0.027188075 -0.12889208 -0.016110095 0.063437949 -235.27849 0 2125300 -235.27849 -235.27849 -0.010111589 -0.015583361 -0.00043102226 -0.014320383 -235.27849 0 2125400 -235.27849 -235.27849 -0.022380808 -0.034902714 0.018112973 -0.050352684 -235.27849 0 2125500 -235.27849 -235.27849 -0.0045293805 -0.0037651531 -0.0040443123 -0.0057786761 -235.27849 0 2125600 -235.27849 -235.27849 -0.045643725 -0.081219972 0.018405953 -0.074117156 -235.27849 0 2125700 -235.27849 -235.27849 -0.002490093 -0.0074033851 0.00061348769 -0.00068038174 -235.27849 0 2125800 -235.27849 -235.27849 -0.0027528397 0.0038970853 -0.002013639 -0.010141965 -235.27849 0 2125857 -235.27849 -235.27849 0.0018357545 -0.0043486905 0.0070884792 0.0027674749 -235.27849 0 Loop time of 0.680298 on 1 procs for 1723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.276708852 -235.278487078 -235.278487078 Force two-norm initial, final = 0.737153 1.94021e-05 Force max component initial, final = 0.627395 1.51977e-05 Final line search alpha, max atom move = 1 1.51977e-05 Iterations, force evaluations = 1723 3446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39764 | 0.39764 | 0.39764 | 0.0 | 58.45 Neigh | 0.15149 | 0.15149 | 0.15149 | 0.0 | 22.27 Comm | 0.039814 | 0.039814 | 0.039814 | 0.0 | 5.85 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.05 Modify | 0.0015104 | 0.0015104 | 0.0015104 | 0.0 | 0.22 Other | | 0.08952 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 776 Dangerous builds = 679 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2125857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2125857 -235.24754 -235.24754 188.52502 100.20365 149.03185 316.33956 -235.24754 0 2125900 -235.24924 -235.24924 -4.988879 -12.158163 -11.901781 9.0933076 -235.24924 0 2126000 -235.24934 -235.24934 4.5267956 7.535286 7.303881 -1.2587803 -235.24934 0 2126100 -235.2494 -235.2494 -8.3542589 -7.4656776 -7.5062892 -10.09081 -235.2494 0 2126200 -235.24944 -235.24944 -3.0308167 -6.4814439 -6.2204757 3.6094694 -235.24944 0 2126300 -235.24961 -235.24961 -25.877412 -23.494302 -23.602262 -30.535672 -235.24961 0 2126400 -235.24965 -235.24965 -7.7206254 5.9099095 -2.0702357 -27.00155 -235.24965 0 2126500 -235.24967 -235.24967 0.23202259 0.075677717 0.41662246 0.2037676 -235.24967 0 2126600 -235.24967 -235.24967 -0.0096541916 0.032760825 -0.0028106147 -0.058912785 -235.24967 0 2126700 -235.24967 -235.24967 -0.023973884 0.0063375419 -0.017302808 -0.060956387 -235.24967 0 2126800 -235.24967 -235.24967 -0.023854342 -0.00046758444 -0.041356323 -0.029739119 -235.24967 0 2126900 -235.24967 -235.24967 -0.062812675 -0.072640934 -0.011755604 -0.10404149 -235.24967 0 2127000 -235.24967 -235.24967 0.0021586132 0.011507078 -0.0088909545 0.003859716 -235.24967 0 2127100 -235.24967 -235.24967 0.00012558154 -0.0033881491 0.002467478 0.0012974157 -235.24967 0 2127181 -235.24967 -235.24967 0.00019362233 -0.0011483546 0.0012015961 0.00052762549 -235.24967 0 Loop time of 0.547507 on 1 procs for 1324 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 = -235.247544429 -235.249673965 -235.249673965 Force two-norm initial, final = 0.785803 3.78891e-06 Force max component initial, final = 0.67835 2.57704e-06 Final line search alpha, max atom move = 1 2.57704e-06 Iterations, force evaluations = 1324 2646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28089 | 0.28089 | 0.28089 | 0.0 | 51.30 Neigh | 0.167 | 0.167 | 0.167 | 0.0 | 30.50 Comm | 0.034577 | 0.034577 | 0.034577 | 0.0 | 6.32 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.04 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.19 Other | | 0.06375 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 837 Dangerous builds = 737 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2127181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2127181 -235.21611 -235.21611 216.83034 118.0248 159.92409 372.54215 -235.21611 0 2127200 -235.21869 -235.21869 -16.281738 -13.968262 -43.049829 8.172876 -235.21869 0 2127300 -235.21888 -235.21888 6.0794523 9.93349 9.1441924 -0.83932541 -235.21888 0 2127400 -235.21897 -235.21897 -10.285043 -9.1414872 -9.3353346 -12.378308 -235.21897 0 2127500 -235.21903 -235.21903 -4.0336715 -8.619611 -7.687914 4.2065106 -235.21903 0 2127600 -235.21929 -235.21929 7.3291751 8.8676297 8.5758923 4.5440033 -235.21929 0 2127700 -235.21934 -235.21934 -3.2504291 -2.6863727 -2.7888711 -4.2760436 -235.21934 0 2127800 -235.21935 -235.21935 -0.41068474 -0.022499206 -0.29690028 -0.91265474 -235.21935 0 2127900 -235.21936 -235.21936 -0.44110603 -0.73319883 -0.13136293 -0.45875633 -235.21936 0 2128000 -235.21936 -235.21936 -0.081229298 0.2614707 -0.16641731 -0.33874128 -235.21936 0 2128100 -235.21936 -235.21936 -0.023049573 -0.020401891 -0.02978615 -0.018960678 -235.21936 0 2128200 -235.21936 -235.21936 -0.038354882 -0.044974988 -0.056671361 -0.013418295 -235.21936 0 2128300 -235.21936 -235.21936 -0.0079492682 -0.016848299 -0.0039728455 -0.0030266598 -235.21936 0 2128400 -235.21936 -235.21936 -0.01792784 -0.018122249 -0.021100312 -0.014560959 -235.21936 0 2128500 -235.21936 -235.21936 -0.0087386466 -0.0042155299 -0.0097234046 -0.012277005 -235.21936 0 2128600 -235.21936 -235.21936 -0.0066909751 -0.011098101 0.0013201144 -0.010294938 -235.21936 0 2128700 -235.21936 -235.21936 -0.0040930341 -0.0027589752 -0.0067211585 -0.0027989686 -235.21936 0 2128800 -235.21936 -235.21936 -0.0027576214 0.00078127444 -0.0055277617 -0.003526377 -235.21936 0 2128900 -235.21936 -235.21936 -0.0017362072 0.00014101499 -0.0056112446 0.00026160798 -235.21936 0 2129000 -235.21936 -235.21936 1.1197055e-05 -0.00018196571 0.00010577766 0.00010977922 -235.21936 0 2129100 -235.21936 -235.21936 -7.1825626e-05 -7.2405684e-05 -6.6581849e-05 -7.6489345e-05 -235.21936 0 2129200 -235.21936 -235.21936 1.8244285e-07 5.8273366e-07 8.2708197e-07 -8.6248708e-07 -235.21936 0 2129238 -235.21936 -235.21936 1.1866663e-08 6.403264e-08 9.983771e-09 -3.8416422e-08 -235.21936 0 Loop time of 0.761505 on 1 procs for 2057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.216114958 -235.219360636 -235.219360636 Force two-norm initial, final = 0.913445 5.17417e-10 Force max component initial, final = 0.799115 1.37431e-10 Final line search alpha, max atom move = 1 1.37431e-10 Iterations, force evaluations = 2057 4114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43242 | 0.43242 | 0.43242 | 0.0 | 56.78 Neigh | 0.18255 | 0.18255 | 0.18255 | 0.0 | 23.97 Comm | 0.046081 | 0.046081 | 0.046081 | 0.0 | 6.05 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.05 Modify | 0.001689 | 0.001689 | 0.001689 | 0.0 | 0.22 Other | | 0.09839 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 884 Dangerous builds = 776 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2129238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2129238 -235.22883 -235.22883 -91.470349 -70.820699 -44.733024 -158.85732 -235.22883 0 2129300 -235.2292 -235.2292 7.6322758 13.790215 12.356348 -3.249736 -235.2292 0 2129400 -235.22934 -235.22934 -10.437897 -9.0224882 -9.287673 -13.003528 -235.22934 0 2129500 -235.22939 -235.22939 -2.8573801 -6.5215339 -5.6901429 3.6395364 -235.22939 0 2129600 -235.22943 -235.22943 -52.379518 -53.584853 -53.037679 -50.516022 -235.22943 0 2129700 -235.22949 -235.22949 -2.6032438 -2.886234 -2.850387 -2.0731104 -235.22949 0 2129800 -235.2295 -235.2295 -0.47977538 -0.55325199 -0.20963699 -0.67643715 -235.2295 0 2129900 -235.2295 -235.2295 0.064940345 0.022190553 0.033623176 0.13900731 -235.2295 0 2130000 -235.2295 -235.2295 -0.014482999 -0.020256197 -0.019961932 -0.0032308687 -235.2295 0 2130064 -235.2295 -235.2295 0.024105027 0.026308903 0.02295217 0.023054009 -235.2295 0 Loop time of 0.397861 on 1 procs for 826 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 = -235.22882813 -235.22949832 -235.22949832 Force two-norm initial, final = 0.388759 9.31916e-05 Force max component initial, final = 0.340875 5.64485e-05 Final line search alpha, max atom move = 1 5.64485e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18703 | 0.18703 | 0.18703 | 0.0 | 47.01 Neigh | 0.14149 | 0.14149 | 0.14149 | 0.0 | 35.56 Comm | 0.025699 | 0.025699 | 0.025699 | 0.0 | 6.46 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.04 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.18 Other | | 0.04279 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5862 Ave neighs/atom = 50.5345 Neighbor list builds = 696 Dangerous builds = 612 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2130064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2130064 -235.19956 -235.19956 244.97827 158.72539 164.13698 412.07244 -235.19956 0 2130100 -235.20327 -235.20327 18.584426 10.391623 12.453237 32.908417 -235.20327 0 2130200 -235.2035 -235.2035 -15.676794 -20.172977 -18.843674 -8.0137298 -235.2035 0 2130300 -235.20361 -235.20361 -5.1738674 -0.90174256 -2.0704508 -12.549409 -235.20361 0 2130400 -235.20368 -235.20368 5.7136661 1.9200653 2.9610479 12.259885 -235.20368 0 2130500 -235.20373 -235.20373 -8.6089823 -11.080735 -10.360994 -4.3852186 -235.20373 0 2130600 -235.20377 -235.20377 -3.3178683 -0.60337403 -1.3443778 -8.005853 -235.20377 0 2130700 -235.2038 -235.2038 3.9444238 1.3674288 2.0692959 8.3965469 -235.2038 0 2130800 -235.20382 -235.20382 -6.1101959 -7.8332932 -7.3337817 -3.1635127 -235.20382 0 2130900 -235.20384 -235.20384 -2.6385841 -0.45254203 -1.0479655 -6.4152448 -235.20384 0 2131000 -235.20386 -235.20386 3.329406 1.6201753 2.0817636 6.2862791 -235.20386 0 2131100 -235.20388 -235.20388 -4.6489465 -5.9031999 -5.5398238 -2.5038159 -235.20388 0 2131200 -235.20389 -235.20389 -1.9263335 -0.11560541 -0.60869004 -5.0547049 -235.20389 0 2131300 -235.2039 -235.2039 2.8099613 1.338627 1.7351625 5.3560944 -235.2039 0 2131400 -235.20391 -235.20391 -3.6659778 -4.7443467 -4.4336943 -1.8198925 -235.20391 0 2131500 -235.20392 -235.20392 -1.4000583 0.16146298 -0.26401654 -4.0976213 -235.20392 0 2131600 -235.20393 -235.20393 2.6971898 1.4660664 1.7961314 4.8293716 -235.20393 0 2131700 -235.20394 -235.20394 -2.8117741 -3.7703453 -3.496125 -1.1688519 -235.20394 0 2131800 -235.20395 -235.20395 -1.0004346 0.50794208 0.09611644 -3.6053622 -235.20395 0 2131900 -235.20395 -235.20395 2.2950914 1.1388337 1.4492946 4.2971458 -235.20395 0 2132000 -235.20396 -235.20396 -2.1192575 -2.908617 -2.6836704 -0.76548502 -235.20396 0 2132100 -235.20405 -235.20405 -1.6854815 -2.6562646 -2.4168699 0.016690033 -235.20405 0 2132200 -235.20409 -235.20409 -0.15660754 0.00042453505 -1.0836991 0.61345192 -235.20409 0 2132300 -235.20409 -235.20409 -0.32586928 0.099128359 -0.86792082 -0.20881536 -235.20409 0 2132400 -235.20409 -235.20409 -0.12363793 -0.096137985 -0.22022456 -0.05455124 -235.20409 0 2132500 -235.20409 -235.20409 0.014247451 0.016762462 0.011619799 0.014360091 -235.20409 0 2132600 -235.20409 -235.20409 -0.012394885 -0.011805171 0.001082935 -0.02646242 -235.20409 0 2132700 -235.20409 -235.20409 -0.0013148031 -0.0044473601 -0.0011917623 0.0016947131 -235.20409 0 2132800 -235.20409 -235.20409 -0.0053785099 -0.0076726928 -0.018992329 0.010529492 -235.20409 0 2132900 -235.20409 -235.20409 -0.00051716375 -0.00067421721 -0.00068827248 -0.00018900156 -235.20409 0 2133000 -235.20409 -235.20409 -6.4280597e-05 -7.3326128e-05 -5.322965e-05 -6.6286014e-05 -235.20409 0 2133100 -235.20409 -235.20409 -8.6711766e-06 -9.0893052e-06 -7.7389831e-06 -9.1852414e-06 -235.20409 0 2133144 -235.20409 -235.20409 -2.7108583e-06 -2.4053725e-06 -2.8160932e-06 -2.9111092e-06 -235.20409 0 Loop time of 1.78314 on 1 procs for 3080 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199561829 -235.204094397 -235.204094397 Force two-norm initial, final = 1.02007 1.01667e-08 Force max component initial, final = 0.884087 6.24474e-09 Final line search alpha, max atom move = 1 6.24474e-09 Iterations, force evaluations = 3080 6159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69992 | 0.69992 | 0.69992 | 0.0 | 39.25 Neigh | 0.814 | 0.814 | 0.814 | 0.0 | 45.65 Comm | 0.11205 | 0.11205 | 0.11205 | 0.0 | 6.28 Output | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.04 Modify | 0.0024838 | 0.0024838 | 0.0024838 | 0.0 | 0.14 Other | | 0.1541 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 3462 Dangerous builds = 3108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2133144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2133144 -235.1886 -235.1886 280.2569 220.20635 168.62581 451.93852 -235.1886 0 2133200 -235.19353 -235.19353 -8.3370426 -18.394633 -16.637801 10.021306 -235.19353 0 2133300 -235.19372 -235.19372 6.8784955 11.036806 10.314686 -0.71600546 -235.19372 0 2133400 -235.19384 -235.19384 -11.98939 -10.742182 -10.926015 -14.299973 -235.19384 0 2133500 -235.19392 -235.19392 -4.794462 -10.179705 -9.2778542 5.0741732 -235.19392 0 2133600 -235.19398 -235.19398 3.9878743 6.422763 6.0172093 -0.47634956 -235.19398 0 2133700 -235.19403 -235.19403 -7.6333277 -6.8292328 -6.9421851 -9.1285654 -235.19403 0 2133800 -235.19406 -235.19406 -3.195617 -6.8184718 -6.2242145 3.4558354 -235.19406 0 2133900 -235.19409 -235.19409 2.8226492 4.5828729 4.2933574 -0.40828277 -235.19409 0 2134000 -235.19412 -235.19412 -5.5820111 -4.9426795 -5.0320143 -6.7713394 -235.19412 0 2134100 -235.19414 -235.19414 -2.1310601 -4.7530115 -4.3278525 2.6876838 -235.19414 0 2134200 -235.19415 -235.19415 2.4345785 3.9072201 3.6667263 -0.27021084 -235.19415 0 2134300 -235.19417 -235.19417 -4.3809758 -3.7707336 -3.8573399 -5.514854 -235.19417 0 2134400 -235.19418 -235.19418 -1.8812376 -4.0729993 -3.719772 2.1490584 -235.19418 0 2134500 -235.19419 -235.19419 2.4225273 3.5609048 3.3747589 0.33191814 -235.19419 0 2134600 -235.19421 -235.19421 -3.5015651 -2.9222151 -3.0054547 -4.5770255 -235.19421 0 2134700 -235.19422 -235.19422 -1.5476442 -3.4626636 -3.1557725 1.9755034 -235.19422 0 2134800 -235.19422 -235.19422 2.6376973 3.548458 3.3984289 0.9662051 -235.19422 0 2134900 -235.19423 -235.19423 -2.9043507 -2.3389581 -2.4210381 -3.9530559 -235.19423 0 2135000 -235.19435 -235.19435 9.920717 5.6401467 6.4251541 17.69685 -235.19435 0 2135100 -235.1944 -235.1944 -0.24911046 -0.19120449 -0.22538239 -0.33074449 -235.1944 0 2135200 -235.1944 -235.1944 0.68918036 0.53170077 0.91848914 0.61735115 -235.1944 0 2135300 -235.1944 -235.1944 0.16288756 0.2110413 -0.018535254 0.29615665 -235.1944 0 2135400 -235.1944 -235.1944 0.08416716 0.09979051 0.1801467 -0.027435732 -235.1944 0 2135500 -235.1944 -235.1944 0.019635259 0.031036644 -0.00036177062 0.028230903 -235.1944 0 2135600 -235.1944 -235.1944 0.015448997 0.0031134693 0.013701077 0.029532445 -235.1944 0 2135700 -235.1944 -235.1944 -5.3679724e-05 1.0125345e-05 -6.0840694e-05 -0.00011032382 -235.1944 0 2135726 -235.1944 -235.1944 2.1615719e-06 0.00029251506 -0.00022276991 -6.3260431e-05 -235.1944 0 Loop time of 1.43029 on 1 procs for 2582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.188599587 -235.194401844 -235.194401844 Force two-norm initial, final = 1.14878 1.35514e-06 Force max component initial, final = 0.970023 6.27986e-07 Final line search alpha, max atom move = 1 6.27986e-07 Iterations, force evaluations = 2582 5161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58056 | 0.58056 | 0.58056 | 0.0 | 40.59 Neigh | 0.6206 | 0.6206 | 0.6206 | 0.0 | 43.39 Comm | 0.095902 | 0.095902 | 0.095902 | 0.0 | 6.71 Output | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.03 Modify | 0.0021377 | 0.0021377 | 0.0021377 | 0.0 | 0.15 Other | | 0.1306 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 3137 Dangerous builds = 2808 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2135726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2135726 -235.19346 -235.19346 187.00587 150.69476 132.13573 278.1871 -235.19346 0 2135800 -235.19475 -235.19475 -7.4097346 -6.6817297 -6.6957479 -8.8517262 -235.19475 0 2135900 -235.19478 -235.19478 -2.6427128 -5.658154 -5.4372695 3.1672851 -235.19478 0 2136000 -235.19481 -235.19481 2.4380718 3.9617349 3.8487593 -0.49627883 -235.19481 0 2136100 -235.19486 -235.19486 -1.6630639 -7.713137 -7.2857777 10.009723 -235.19486 0 2136200 -235.19493 -235.19493 -0.66984649 -0.65046576 -0.42113303 -0.93794067 -235.19493 0 2136300 -235.19494 -235.19494 -2.3723344 -2.610791 -0.83649742 -3.6697149 -235.19494 0 2136400 -235.19494 -235.19494 0.22909557 0.071708389 0.40232434 0.21325398 -235.19494 0 2136500 -235.19494 -235.19494 0.39395893 0.50560589 0.3755006 0.3007703 -235.19494 0 2136600 -235.19494 -235.19494 -0.0019315302 -0.0058684068 0.019922368 -0.019848552 -235.19494 0 2136700 -235.19494 -235.19494 -0.0015068117 -0.0090419446 0.0099935409 -0.0054720312 -235.19494 0 2136800 -235.19494 -235.19494 -0.022452635 -0.021365498 -0.0068786998 -0.039113708 -235.19494 0 2136900 -235.19494 -235.19494 0.00056428907 0.00056100409 0.00053775472 0.00059410841 -235.19494 0 2137000 -235.19494 -235.19494 8.3090717e-06 -3.0558232e-05 -9.3872414e-05 0.00014935786 -235.19494 0 2137100 -235.19494 -235.19494 -4.6285341e-06 -4.3960578e-06 -4.2164142e-06 -5.2731304e-06 -235.19494 0 2137148 -235.19494 -235.19494 -3.0567725e-09 -5.0416771e-08 -2.9190072e-08 7.0436526e-08 -235.19494 0 Loop time of 0.526124 on 1 procs for 1422 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193455408 -235.194937493 -235.194937493 Force two-norm initial, final = 0.740665 7.12709e-10 Force max component initial, final = 0.597359 1.79505e-10 Final line search alpha, max atom move = 0.5 8.97523e-11 Iterations, force evaluations = 1422 2843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29176 | 0.29176 | 0.29176 | 0.0 | 55.45 Neigh | 0.13609 | 0.13609 | 0.13609 | 0.0 | 25.87 Comm | 0.031678 | 0.031678 | 0.031678 | 0.0 | 6.02 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.04 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.21 Other | | 0.06528 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 702 Dangerous builds = 610 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2137148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2137148 -235.19505 -235.19505 123.44084 95.897684 95.603633 178.8212 -235.19505 0 2137200 -235.19552 -235.19552 2.2934759 1.053119 1.1560176 4.6712912 -235.19552 0 2137300 -235.19555 -235.19555 -2.3426684 0.37084746 -0.11288706 -7.2859657 -235.19555 0 2137400 -235.19557 -235.19557 0.012745692 -0.13723487 -0.70655689 0.88202884 -235.19557 0 2137500 -235.19557 -235.19557 -0.023753481 0.0045209268 -0.023326304 -0.052455067 -235.19557 0 2137600 -235.19557 -235.19557 -0.059591398 -0.10010982 0.0017812382 -0.08044561 -235.19557 0 2137700 -235.19557 -235.19557 -0.1223329 -0.048142768 -0.23473019 -0.084125748 -235.19557 0 2137800 -235.19557 -235.19557 -0.01584829 -0.027086463 -0.015062473 -0.0053959336 -235.19557 0 2137900 -235.19557 -235.19557 0.074264486 0.054574499 0.057426275 0.11079268 -235.19557 0 2138000 -235.19557 -235.19557 0.034336138 0.03020664 0.021993425 0.050808349 -235.19557 0 2138100 -235.19557 -235.19557 0.034273289 0.044979348 0.031908415 0.025932104 -235.19557 0 2138200 -235.19557 -235.19557 0.01527233 0.029534597 0.0035012496 0.012781145 -235.19557 0 2138300 -235.19557 -235.19557 -0.0041494636 -0.0048036782 -0.00093319814 -0.0067115144 -235.19557 0 2138400 -235.19557 -235.19557 -0.02324597 -0.007902507 -0.037338348 -0.024497056 -235.19557 0 2138500 -235.19557 -235.19557 -0.011194149 -0.041525744 0.010577667 -0.0026343708 -235.19557 0 2138568 -235.19557 -235.19557 0.0073896314 0.015003424 0.00043272903 0.0067327415 -235.19557 0 Loop time of 0.425505 on 1 procs for 1420 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 = -235.195045142 -235.195567841 -235.195567841 Force two-norm initial, final = 0.484031 3.65195e-05 Force max component initial, final = 0.384087 3.2231e-05 Final line search alpha, max atom move = 1 3.2231e-05 Iterations, force evaluations = 1420 2839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28596 | 0.28596 | 0.28596 | 0.0 | 67.20 Neigh | 0.051628 | 0.051628 | 0.051628 | 0.0 | 12.13 Comm | 0.02327 | 0.02327 | 0.02327 | 0.0 | 5.47 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.05 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.26 Other | | 0.06331 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 274 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2138568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2138568 -235.19552 -235.19552 75.754167 57.405419 58.14066 111.71642 -235.19552 0 2138600 -235.19569 -235.19569 1.8546202 2.5229657 2.4566728 0.58422198 -235.19569 0 2138700 -235.19571 -235.19571 -1.3346574 -0.86329794 -1.8558376 -1.2848367 -235.19571 0 2138800 -235.19572 -235.19572 0.66281554 -1.6684132 4.3687353 -0.71187552 -235.19572 0 2138900 -235.19572 -235.19572 0.025542631 0.012147726 0.021390315 0.043089852 -235.19572 0 2139000 -235.19572 -235.19572 0.016191657 -0.0018478655 0.018375821 0.032047014 -235.19572 0 2139100 -235.19572 -235.19572 -0.019650817 -0.0037239953 -0.013119454 -0.042109 -235.19572 0 2139148 -235.19572 -235.19572 -0.0040945658 -0.0086041702 -0.0070376095 0.0033580823 -235.19572 0 Loop time of 0.193288 on 1 procs for 580 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195515885 -235.19571705 -235.19571705 Force two-norm initial, final = 0.298772 2.56579e-05 Force max component initial, final = 0.239993 1.84857e-05 Final line search alpha, max atom move = 1 1.84857e-05 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12788 | 0.12788 | 0.12788 | 0.0 | 66.16 Neigh | 0.025603 | 0.025603 | 0.025603 | 0.0 | 13.25 Comm | 0.010486 | 0.010486 | 0.010486 | 0.0 | 5.43 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.05 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.25 Other | | 0.02873 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 128 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2139148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2139148 -235.19569 -235.19569 36.095685 27.382204 27.531091 53.373758 -235.19569 0 2139200 -235.19573 -235.19573 -4.330896 -4.6993786 -2.5055405 -5.7877688 -235.19573 0 2139300 -235.19574 -235.19574 -0.014576275 -0.031997956 0.03422532 -0.045956189 -235.19574 0 2139400 -235.19574 -235.19574 -6.3257076e-05 -0.0085278331 0.00042239701 0.0079156648 -235.19574 0 2139500 -235.19574 -235.19574 -0.00051614521 0.0027319827 0.0034115836 -0.007692002 -235.19574 0 2139600 -235.19574 -235.19574 -0.00023639703 -0.00028866387 -0.00041417483 -6.3524096e-06 -235.19574 0 2139608 -235.19574 -235.19574 7.7749379e-06 -1.1432847e-05 2.6773186e-05 7.9844744e-06 -235.19574 0 Loop time of 0.130824 on 1 procs for 460 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 = -235.195688195 -235.195735261 -235.195735261 Force two-norm initial, final = 0.142538 1.06754e-07 Force max component initial, final = 0.11467 5.75232e-08 Final line search alpha, max atom move = 0.5 2.87616e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095605 | 0.095605 | 0.095605 | 0.0 | 73.08 Neigh | 0.0066946 | 0.0066946 | 0.0066946 | 0.0 | 5.12 Comm | 0.0067556 | 0.0067556 | 0.0067556 | 0.0 | 5.16 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.06 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.31 Other | | 0.02129 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2139608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2139608 -235.19573 -235.19573 -5.0709157 -3.8593199 -3.8729553 -7.4804718 -235.19573 0 2139700 -235.19573 -235.19573 -0.029425104 -0.007453578 -0.048335857 -0.032485878 -235.19573 0 2139800 -235.19573 -235.19573 0.026076288 0.031484165 0.015340378 0.031404322 -235.19573 0 2139900 -235.19573 -235.19573 -1.1965014e-05 0.0053951628 -0.00078970527 -0.0046413526 -235.19573 0 2140000 -235.19573 -235.19573 6.5953699e-06 -0.0017837321 0.00077875245 0.0010247657 -235.19573 0 2140004 -235.19573 -235.19573 -2.1926837e-06 4.87762e-06 -5.0848604e-05 3.9392933e-05 -235.19573 0 Loop time of 0.118678 on 1 procs for 396 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 = -235.195732124 -235.195733048 -235.195733048 Force two-norm initial, final = 0.0200092 4.40987e-07 Force max component initial, final = 0.0160721 1.09249e-07 Final line search alpha, max atom move = 0.5 5.46247e-08 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090646 | 0.090646 | 0.090646 | 0.0 | 76.38 Neigh | 0.0021589 | 0.0021589 | 0.0021589 | 0.0 | 1.82 Comm | 0.0057654 | 0.0057654 | 0.0057654 | 0.0 | 4.86 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.05 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.29 Other | | 0.01971 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2140004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2140004 -235.19563 -235.19563 -45.879998 -35.117993 -35.06213 -67.459871 -235.19563 0 2140100 -235.19571 -235.19571 -0.52300391 1.0175638 -2.0803079 -0.50626764 -235.19571 0 2140200 -235.19571 -235.19571 -0.17596051 -0.74475722 0.010542661 0.20633303 -235.19571 0 2140300 -235.19571 -235.19571 -0.0022903447 0.0019257591 -0.0069323786 -0.0018644144 -235.19571 0 2140400 -235.19571 -235.19571 -9.1288275e-05 0.0011325391 -0.00083863637 -0.00056776752 -235.19571 0 2140500 -235.19571 -235.19571 -0.00025779543 -0.0003210268 3.273374e-05 -0.00048509323 -235.19571 0 2140600 -235.19571 -235.19571 -1.897353e-06 -1.6794153e-06 -2.7292796e-06 -1.2833642e-06 -235.19571 0 2140700 -235.19571 -235.19571 -1.0900192e-06 -4.1916222e-06 2.8868861e-06 -1.9653213e-06 -235.19571 0 2140732 -235.19571 -235.19571 5.1763717e-08 5.3970474e-09 1.0165799e-07 4.8236111e-08 -235.19571 0 Loop time of 0.24134 on 1 procs for 728 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195631722 -235.195707709 -235.195707709 Force two-norm initial, final = 0.180833 9.09372e-10 Force max component initial, final = 0.144939 2.75976e-10 Final line search alpha, max atom move = 1 2.75976e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17337 | 0.17337 | 0.17337 | 0.0 | 71.84 Neigh | 0.016691 | 0.016691 | 0.016691 | 0.0 | 6.92 Comm | 0.012276 | 0.012276 | 0.012276 | 0.0 | 5.09 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.04 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.27 Other | | 0.03824 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 82 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2140732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2140732 -235.19521 -235.19521 -84.73881 -65.459401 -65.481154 -123.27587 -235.19521 0 2140800 -235.19545 -235.19545 -0.71168133 -0.46053625 -0.5693068 -1.105201 -235.19545 0 2140900 -235.19545 -235.19545 1.282906 1.1903649 1.4146298 1.2437232 -235.19545 0 2141000 -235.19545 -235.19545 0.018299693 -0.024592509 0.006179112 0.073312478 -235.19545 0 2141071 -235.19545 -235.19545 0.0032933277 0.0041104201 -0.00073894587 0.0065085089 -235.19545 0 Loop time of 0.124983 on 1 procs for 339 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 = -235.19520659 -235.195454867 -235.195454867 Force two-norm initial, final = 0.332703 4.69597e-05 Force max component initial, final = 0.264846 1.3983e-05 Final line search alpha, max atom move = 1 1.3983e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080035 | 0.080035 | 0.080035 | 0.0 | 64.04 Neigh | 0.019765 | 0.019765 | 0.019765 | 0.0 | 15.81 Comm | 0.0069954 | 0.0069954 | 0.0069954 | 0.0 | 5.60 Output | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.04 Modify | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.21 Other | | 0.01787 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 100 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2141071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2141071 -235.19413 -235.19413 -130.7914 -104.17799 -101.80101 -186.3952 -235.19413 0 2141100 -235.19433 -235.19433 14.097871 6.4903213 6.8771568 28.926134 -235.19433 0 2141200 -235.19453 -235.19453 -13.092019 -16.393699 -16.121854 -6.7605039 -235.19453 0 2141300 -235.1946 -235.1946 -4.8003377 -1.6179294 -1.8119103 -10.971174 -235.1946 0 2141400 -235.19463 -235.19463 4.4051424 2.6716581 2.7599932 7.7837759 -235.19463 0 2141500 -235.19469 -235.19469 1.5884367 2.9895068 2.8889081 -1.1131049 -235.19469 0 2141600 -235.19472 -235.19472 0.036238701 0.47657396 0.44788378 -0.81574164 -235.19472 0 2141700 -235.19472 -235.19472 0.38287567 1.0708186 -1.1701167 1.2479251 -235.19472 0 2141800 -235.19472 -235.19472 -0.17945477 -0.39050455 -0.14595783 -0.0019019349 -235.19472 0 2141900 -235.19472 -235.19472 -0.15155821 -0.26776541 -0.21612496 0.029215735 -235.19472 0 2142000 -235.19472 -235.19472 -0.022587334 -0.036687839 -0.031607156 0.00053299355 -235.19472 0 2142100 -235.19472 -235.19472 -0.030206686 -0.019466217 -0.0020387046 -0.069115137 -235.19472 0 2142200 -235.19472 -235.19472 -2.6618273e-05 0.006331599 0.0054886639 -0.011900118 -235.19472 0 2142300 -235.19472 -235.19472 0.00053520332 0.00096340913 0.00032316283 0.000319038 -235.19472 0 2142319 -235.19472 -235.19472 -6.844559e-05 -0.0025200211 0.0047686978 -0.0024540134 -235.19472 0 Loop time of 0.598077 on 1 procs for 1248 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 = -235.194130815 -235.194722504 -235.194722504 Force two-norm initial, final = 0.510313 1.35626e-05 Force max component initial, final = 0.400407 1.02422e-05 Final line search alpha, max atom move = 1 1.02422e-05 Iterations, force evaluations = 1248 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29867 | 0.29867 | 0.29867 | 0.0 | 49.94 Neigh | 0.19027 | 0.19027 | 0.19027 | 0.0 | 31.81 Comm | 0.037156 | 0.037156 | 0.037156 | 0.0 | 6.21 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.04 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.18 Other | | 0.07065 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 882 Dangerous builds = 837 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2142319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2142319 -235.19331 -235.19331 -189.74839 -156.22865 -134.70066 -278.31587 -235.19331 0 2142400 -235.19492 -235.19492 -5.0744983 -1.36918 -2.0994304 -11.754885 -235.19492 0 2142500 -235.19497 -235.19497 5.3094574 2.6743926 3.1851812 10.068798 -235.19497 0 2142600 -235.195 -235.195 -6.7672155 -8.6234108 -8.2354135 -3.4428223 -235.195 0 2142700 -235.19513 -235.19513 -4.2227823 -3.513183 -3.6640658 -5.4910979 -235.19513 0 2142800 -235.19519 -235.19519 -0.15458887 -0.47784053 -0.19932269 0.2133966 -235.19519 0 2142900 -235.1952 -235.1952 0.35118241 0.059674076 0.047694223 0.94617894 -235.1952 0 2143000 -235.1952 -235.1952 -0.17557232 -0.24145064 0.0053524154 -0.29061874 -235.1952 0 2143100 -235.1952 -235.1952 0.022847494 0.03124009 -0.0054033953 0.042705786 -235.1952 0 2143200 -235.1952 -235.1952 0.0024338145 0.0067846976 0.0031380161 -0.0026212701 -235.1952 0 2143300 -235.1952 -235.1952 0.022387684 0.022883315 -0.0048871907 0.049166928 -235.1952 0 2143400 -235.1952 -235.1952 -0.0059011621 -0.0081558742 -0.0064022077 -0.0031454045 -235.1952 0 2143426 -235.1952 -235.1952 -0.0017329205 -0.0024122837 -0.0013707386 -0.0014157393 -235.1952 0 Loop time of 0.505231 on 1 procs for 1107 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193314465 -235.195200467 -235.195200467 Force two-norm initial, final = 0.748077 6.7627e-06 Force max component initial, final = 0.597759 5.18001e-06 Final line search alpha, max atom move = 1 5.18001e-06 Iterations, force evaluations = 1107 2213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25501 | 0.25501 | 0.25501 | 0.0 | 50.47 Neigh | 0.16007 | 0.16007 | 0.16007 | 0.0 | 31.68 Comm | 0.031548 | 0.031548 | 0.031548 | 0.0 | 6.24 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.18 Other | | 0.05749 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 729 Dangerous builds = 635 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2143426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2143426 -235.20369 -235.20369 -256.11165 -201.73919 -156.93491 -409.66084 -235.20369 0 2143500 -235.20779 -235.20779 -32.003612 -27.892382 -28.80117 -39.317285 -235.20779 0 2143600 -235.20826 -235.20826 -8.7334776 -20.15898 -17.077183 11.035731 -235.20826 0 2143700 -235.20848 -235.20848 6.8668134 11.997727 10.597446 -1.9947331 -235.20848 0 2143800 -235.20863 -235.20863 -9.8908223 -8.6914911 -8.9696763 -12.0113 -235.20863 0 2143900 -235.20871 -235.20871 -4.2854092 -9.6747409 -8.200812 5.0193254 -235.20871 0 2144000 -235.20877 -235.20877 3.7745672 6.4884953 5.7362384 -0.90103221 -235.20877 0 2144100 -235.20881 -235.20881 -7.4787804 -6.4880665 -6.7242748 -9.2239998 -235.20881 0 2144200 -235.20885 -235.20885 -3.0436387 -6.7338363 -5.7191069 3.322027 -235.20885 0 2144300 -235.20888 -235.20888 2.7086572 4.627583 4.0932261 -0.59483759 -235.20888 0 2144400 -235.2089 -235.2089 -5.4719497 -4.6932033 -4.8812636 -6.8413822 -235.2089 0 2144500 -235.20906 -235.20906 3.4855249 16.952156 13.022849 -19.51843 -235.20906 0 2144600 -235.20918 -235.20918 0.11306259 -0.069115084 -0.022008938 0.4303118 -235.20918 0 2144700 -235.20919 -235.20919 -0.18581396 1.9396465 -3.0582564 0.56116803 -235.20919 0 2144800 -235.2092 -235.2092 0.2314505 0.34902357 -0.26166802 0.60699596 -235.2092 0 2144900 -235.2092 -235.2092 -0.0027353218 -0.0057402802 -0.017235601 0.014769916 -235.2092 0 2145000 -235.2092 -235.2092 -0.0082886584 -0.0091847882 -0.017436182 0.0017549951 -235.2092 0 2145100 -235.2092 -235.2092 -0.0054175349 -0.0068220004 -0.0053831187 -0.0040474856 -235.2092 0 2145200 -235.2092 -235.2092 0.0019018718 0.0015536305 0.0038638671 0.00028811786 -235.2092 0 2145296 -235.2092 -235.2092 8.1470549e-06 -5.1313518e-05 -2.8482066e-05 0.00010423675 -235.2092 0 Loop time of 0.977171 on 1 procs for 1870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203693637 -235.209195709 -235.209195709 Force two-norm initial, final = 1.04538 6.30812e-07 Force max component initial, final = 0.879589 2.23842e-07 Final line search alpha, max atom move = 1 2.23842e-07 Iterations, force evaluations = 1870 3740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43711 | 0.43711 | 0.43711 | 0.0 | 44.73 Neigh | 0.3791 | 0.3791 | 0.3791 | 0.0 | 38.80 Comm | 0.063112 | 0.063112 | 0.063112 | 0.0 | 6.46 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.03 Modify | 0.0015495 | 0.0015495 | 0.0015495 | 0.0 | 0.16 Other | | 0.09602 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1940 Dangerous builds = 1739 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2145296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2145296 -235.23313 -235.23313 -223.8686 -144.34501 -151.00063 -376.26014 -235.23313 0 2145300 -235.23356 -235.23356 -45.38976 -67.785328 -63.889486 -4.4944654 -235.23356 0 2145400 -235.23659 -235.23659 -10.621718 -9.2119575 -9.4259106 -13.227287 -235.23659 0 2145500 -235.23665 -235.23665 -3.5006643 -7.8947646 -7.0234226 4.4161943 -235.23665 0 2145600 -235.23669 -235.23669 3.0961355 5.4197179 4.949357 -1.0806683 -235.23669 0 2145700 -235.23677 -235.23677 -1.4134341 -5.4520295 -4.6618194 5.8735465 -235.23677 0 2145800 -235.23699 -235.23699 -0.52154936 -0.89951236 -0.8223066 0.15717086 -235.23699 0 2145900 -235.23701 -235.23701 -0.38911961 -0.68227082 1.1539393 -1.6390273 -235.23701 0 2146000 -235.23701 -235.23701 0.099339166 0.077143078 0.12219514 0.098679281 -235.23701 0 2146100 -235.23701 -235.23701 -0.014946203 -0.009236242 -0.020486155 -0.015116211 -235.23701 0 2146200 -235.23701 -235.23701 -0.016967513 -0.031335064 0.0055681163 -0.025135592 -235.23701 0 2146300 -235.23701 -235.23701 -0.0046360525 0.0027327859 -0.0070522807 -0.0095886628 -235.23701 0 2146374 -235.23701 -235.23701 -0.0039018864 -0.0040337878 -0.0040530375 -0.0036188339 -235.23701 0 Loop time of 0.502219 on 1 procs for 1078 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.233132701 -235.237014981 -235.237014981 Force two-norm initial, final = 0.931431 1.5941e-05 Force max component initial, final = 0.807499 8.69441e-06 Final line search alpha, max atom move = 1 8.69441e-06 Iterations, force evaluations = 1078 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24968 | 0.24968 | 0.24968 | 0.0 | 49.72 Neigh | 0.16489 | 0.16489 | 0.16489 | 0.0 | 32.83 Comm | 0.031235 | 0.031235 | 0.031235 | 0.0 | 6.22 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.04 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.19 Other | | 0.05526 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 822 Dangerous builds = 719 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2146374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2146374 -235.26526 -235.26526 -186.44737 -106.26523 -144.82228 -308.25461 -235.26526 0 2146400 -235.26703 -235.26703 -0.19807042 -2.601836 -2.3086913 4.316316 -235.26703 0 2146500 -235.26727 -235.26727 3.0409089 1.6864398 1.7560153 5.6802715 -235.26727 0 2146600 -235.26728 -235.26728 -3.9251356 -4.8982754 -4.8165494 -2.0605819 -235.26728 0 2146700 -235.26729 -235.26729 -1.4960563 -0.059182659 -0.14270269 -4.2862835 -235.26729 0 2146800 -235.2673 -235.2673 2.7300536 1.6491357 1.7021817 4.8388435 -235.2673 0 2146900 -235.26731 -235.26731 -2.7468391 -3.5887379 -3.5218971 -1.1298823 -235.26731 0 2147000 -235.26732 -235.26732 -0.93217124 0.41762192 0.33708611 -3.5512218 -235.26732 0 2147100 -235.26733 -235.26733 3.5871552 -2.2021626 -1.8582022 14.82183 -235.26733 0 2147200 -235.26742 -235.26742 0.064383208 -0.13450035 -0.02705432 0.35470429 -235.26742 0 2147300 -235.26743 -235.26743 -0.023809791 -0.049372331 0.040319625 -0.062376667 -235.26743 0 2147400 -235.26743 -235.26743 0.094024576 0.012288786 0.053384112 0.21640083 -235.26743 0 2147500 -235.26743 -235.26743 0.00048867645 -0.0012262834 0.00062885149 0.0020634613 -235.26743 0 2147600 -235.26743 -235.26743 0.026425024 0.030656837 0.01795296 0.030665274 -235.26743 0 2147700 -235.26743 -235.26743 0.00091431206 0.00051142016 0.0020494834 0.0001820326 -235.26743 0 2147800 -235.26743 -235.26743 -1.2981609e-06 6.2483469e-05 8.3193003e-06 -7.4697252e-05 -235.26743 0 2147900 -235.26743 -235.26743 7.4678693e-06 1.1453401e-05 4.0040277e-05 -2.909007e-05 -235.26743 0 2148000 -235.26743 -235.26743 1.7239698e-05 1.883739e-05 1.6687948e-05 1.6193755e-05 -235.26743 0 2148022 -235.26743 -235.26743 7.2098642e-06 3.0918434e-06 1.0752844e-05 7.7849053e-06 -235.26743 0 Loop time of 0.763699 on 1 procs for 1648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.265264963 -235.267430273 -235.267430273 Force two-norm initial, final = 0.770776 2.92997e-08 Force max component initial, final = 0.661294 2.3064e-08 Final line search alpha, max atom move = 1 2.3064e-08 Iterations, force evaluations = 1648 3294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38031 | 0.38031 | 0.38031 | 0.0 | 49.80 Neigh | 0.25038 | 0.25038 | 0.25038 | 0.0 | 32.79 Comm | 0.04726 | 0.04726 | 0.04726 | 0.0 | 6.19 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.04 Modify | 0.0013425 | 0.0013425 | 0.0013425 | 0.0 | 0.18 Other | | 0.0841 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1297 Dangerous builds = 1150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2148022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2148022 -235.29065 -235.29065 -170.83154 -98.871855 -145.31308 -268.3097 -235.29065 0 2148100 -235.29188 -235.29188 -6.5999263 -2.8460172 -2.5523326 -14.401429 -235.29188 0 2148200 -235.29194 -235.29194 7.7126648 6.6525738 6.5529817 9.9324388 -235.29194 0 2148300 -235.29198 -235.29198 -7.5852646 -9.58121 -9.7157136 -3.4588703 -235.29198 0 2148400 -235.29208 -235.29208 -0.23113189 0.63174241 0.69845041 -2.0235885 -235.29208 0 2148500 -235.29216 -235.29216 -3.755477 -3.4993898 -3.4678825 -4.2991586 -235.29216 0 2148600 -235.29217 -235.29217 -0.33631869 -0.52321962 -0.23161842 -0.25411803 -235.29217 0 2148700 -235.29218 -235.29218 -0.019304165 -0.036630971 0.0075025592 -0.028784083 -235.29218 0 2148800 -235.29218 -235.29218 0.038136322 0.0028846992 0.062919052 0.048605216 -235.29218 0 2148900 -235.29218 -235.29218 0.0040031071 -0.0050202862 -0.00068047578 0.017710083 -235.29218 0 2149000 -235.29218 -235.29218 0.0013274424 0.00050081454 0.00047614874 0.0030053639 -235.29218 0 2149018 -235.29218 -235.29218 8.830491e-05 0.00010937865 0.00045577142 -0.00030023534 -235.29218 0 Loop time of 0.466655 on 1 procs for 996 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 = -235.290648324 -235.292175682 -235.292175682 Force two-norm initial, final = 0.691557 1.47328e-06 Force max component initial, final = 0.575425 9.77366e-07 Final line search alpha, max atom move = 1 9.77366e-07 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21858 | 0.21858 | 0.21858 | 0.0 | 46.84 Neigh | 0.17002 | 0.17002 | 0.17002 | 0.0 | 36.43 Comm | 0.029994 | 0.029994 | 0.029994 | 0.0 | 6.43 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.17 Other | | 0.0471 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 883 Dangerous builds = 831 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2149018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2149018 -235.30761 -235.30761 -160.01742 -95.921605 -136.54467 -247.58598 -235.30761 0 2149100 -235.30887 -235.30887 -8.6837109 -7.8498662 -7.6768015 -10.524465 -235.30887 0 2149200 -235.30891 -235.30891 -2.1134571 -4.4019222 -4.8759157 2.9374664 -235.30891 0 2149300 -235.30892 -235.30892 2.3137539 3.4347179 3.6732857 -0.166742 -235.30892 0 2149400 -235.30894 -235.30894 -3.6149406 -3.0938154 -2.9916867 -4.7593199 -235.30894 0 2149500 -235.30895 -235.30895 -1.4591924 -2.969244 -3.2832086 1.8748754 -235.30895 0 2149600 -235.30895 -235.30895 2.5755148 3.2881852 3.4398475 0.99851177 -235.30895 0 2149700 -235.30896 -235.30896 -2.7159226 -2.1410686 -2.0272008 -3.9794985 -235.30896 0 2149800 -235.30897 -235.30897 -1.3551094 -2.5561697 -2.8071958 1.2980374 -235.30897 0 2149900 -235.30897 -235.30897 3.0058122 3.4578504 3.556548 2.0030383 -235.30897 0 2150000 -235.30903 -235.30903 -1.060484 -0.86908068 -0.83023221 -1.4821392 -235.30903 0 2150100 -235.30906 -235.30906 -0.081864615 -0.33753221 -0.28370725 0.37564561 -235.30906 0 2150200 -235.30907 -235.30907 0.087628009 0.092497549 0.013201772 0.1571847 -235.30907 0 2150300 -235.30907 -235.30907 0.0086631941 -0.00089272931 0.043493136 -0.016610824 -235.30907 0 2150400 -235.30907 -235.30907 0.01099195 0.0095788216 0.01314902 0.010248007 -235.30907 0 2150500 -235.30907 -235.30907 0.014607643 0.0059779729 0.040248962 -0.0024040069 -235.30907 0 2150600 -235.30907 -235.30907 0.017170452 0.03220327 0.018136393 0.0011716924 -235.30907 0 2150700 -235.30907 -235.30907 0.010088248 -0.00099517879 0.022962335 0.0082975873 -235.30907 0 2150800 -235.30907 -235.30907 -0.0079263048 -0.013100037 -0.0075832654 -0.0030956125 -235.30907 0 2150900 -235.30907 -235.30907 -0.00027308539 -0.00037488335 4.4090441e-05 -0.00048846327 -235.30907 0 2151000 -235.30907 -235.30907 8.849614e-06 3.1314707e-05 6.2037295e-06 -1.0969595e-05 -235.30907 0 2151100 -235.30907 -235.30907 9.2335328e-06 5.4432857e-06 7.2286303e-06 1.5028683e-05 -235.30907 0 2151157 -235.30907 -235.30907 2.6359281e-09 -1.1100273e-08 4.7459693e-09 1.4262088e-08 -235.30907 0 Loop time of 0.944808 on 1 procs for 2139 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.307613713 -235.309068312 -235.309068312 Force two-norm initial, final = 0.643315 5.13489e-10 Force max component initial, final = 0.530826 9.88471e-11 Final line search alpha, max atom move = 0.5 4.94235e-11 Iterations, force evaluations = 2139 4277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46989 | 0.46989 | 0.46989 | 0.0 | 49.73 Neigh | 0.31215 | 0.31215 | 0.31215 | 0.0 | 33.04 Comm | 0.05946 | 0.05946 | 0.05946 | 0.0 | 6.29 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.04 Modify | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 0.18 Other | | 0.1013 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1678 Dangerous builds = 1494 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2151157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2151157 -235.31813 -235.31813 -148.23537 -87.517605 -118.33904 -238.84948 -235.31813 0 2151200 -235.3193 -235.3193 -20.565008 -25.343753 -27.018594 -9.3326763 -235.3193 0 2151300 -235.3195 -235.3195 -8.373773 -3.7959576 -2.4137681 -18.911593 -235.3195 0 2151400 -235.31961 -235.31961 8.0672454 4.9830767 4.0347316 15.183928 -235.31961 0 2151500 -235.31969 -235.31969 -10.163954 -12.240412 -12.990205 -5.2612439 -235.31969 0 2151600 -235.31974 -235.31974 -4.4191433 -1.9836517 -1.1985633 -10.075215 -235.31974 0 2151700 -235.31978 -235.31978 4.7058555 2.807346 2.1998076 9.1104129 -235.31978 0 2151800 -235.31981 -235.31981 -6.4960235 -7.810305 -8.2945268 -3.3832386 -235.31981 0 2151900 -235.31983 -235.31983 -3.0813102 -1.3434598 -0.77109848 -7.1293721 -235.31983 0 2152000 -235.31985 -235.31985 3.4473711 2.2099778 1.8077875 6.324348 -235.31985 0 2152100 -235.31986 -235.31986 -4.6453423 -5.5278463 -5.8588323 -2.5493483 -235.31986 0 2152200 -235.31988 -235.31988 -1.9309344 -0.61465167 -0.1729217 -5.0052297 -235.31988 0 2152300 -235.31989 -235.31989 2.7743366 1.7437376 1.40422 5.1750522 -235.31989 0 2152400 -235.3199 -235.3199 -3.4551417 -4.1970635 -4.4746821 -1.6936793 -235.3199 0 2152500 -235.3199 -235.3199 -1.3149339 -0.21386369 0.1604966 -3.8914345 -235.3199 0 2152600 -235.31991 -235.31991 2.6340337 1.7995659 1.5247502 4.5777848 -235.31991 0 2152700 -235.31992 -235.31992 -2.5256664 -3.1747087 -3.4159388 -0.98635171 -235.31992 0 2152800 -235.31993 -235.31993 -0.87300513 0.19053571 0.55670647 -3.3662576 -235.31993 0 2152900 -235.31993 -235.31993 2.1933835 1.393252 1.1261767 4.0607219 -235.31993 0 2153000 -235.32004 -235.32004 1.9415991 1.8600638 2.7450604 1.219673 -235.32004 0 2153100 -235.32005 -235.32005 2.992161 4.7619918 2.1324736 2.0820175 -235.32005 0 2153200 -235.32005 -235.32005 0.0090228555 -0.07903404 0.020928283 0.085174323 -235.32005 0 2153300 -235.32005 -235.32005 -0.015265944 -0.01768168 -0.013872882 -0.01424327 -235.32005 0 2153400 -235.32005 -235.32005 -0.00072911019 -0.00013601311 -0.0040925872 0.0020412698 -235.32005 0 2153500 -235.32005 -235.32005 -0.00050950472 -0.001158958 0.00097334365 -0.0013428999 -235.32005 0 2153507 -235.32005 -235.32005 0.00023546327 0.00028961524 0.00026250337 0.00015427122 -235.32005 0 Loop time of 1.34452 on 1 procs for 2350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.31812949 -235.320047018 -235.320047018 Force two-norm initial, final = 0.605045 1.50224e-06 Force max component initial, final = 0.511941 6.20393e-07 Final line search alpha, max atom move = 1 6.20393e-07 Iterations, force evaluations = 2350 4700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54776 | 0.54776 | 0.54776 | 0.0 | 40.74 Neigh | 0.58612 | 0.58612 | 0.58612 | 0.0 | 43.59 Comm | 0.089544 | 0.089544 | 0.089544 | 0.0 | 6.66 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.03 Modify | 0.0019042 | 0.0019042 | 0.0019042 | 0.0 | 0.14 Other | | 0.1188 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3064 Dangerous builds = 2760 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2153507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2153507 -235.3279 -235.3279 -165.1997 -82.027598 -128.11253 -285.45897 -235.3279 0 2153600 -235.33032 -235.33032 -51.351761 -60.248797 -66.602346 -27.204139 -235.33032 0 2153700 -235.33148 -235.33148 -18.963205 -9.6547996 -3.8038547 -43.430962 -235.33148 0 2153800 -235.33216 -235.33216 17.904557 10.856925 6.0583808 36.798365 -235.33216 0 2153900 -235.33264 -235.33264 -24.71105 -28.975477 -32.530076 -12.627598 -235.33264 0 2154000 -235.33291 -235.33291 -9.1910553 -4.7799093 -1.615317 -21.17794 -235.33291 0 2154100 -235.33311 -235.33311 9.5035142 5.4536831 2.483058 20.573802 -235.33311 0 2154200 -235.33325 -235.33325 -15.044843 -17.572972 -19.791202 -7.770355 -235.33325 0 2154300 -235.33337 -235.33337 -5.7163235 -2.985173 -0.91239372 -13.251404 -235.33337 0 2154400 -235.33346 -235.33346 6.3051755 3.5485433 1.4279939 13.938989 -235.33346 0 2154500 -235.33353 -235.33353 -10.668369 -12.451538 -14.054549 -5.4990206 -235.33353 0 2154600 -235.33361 -235.33361 -8.7572424 -8.0686056 -7.6352233 -10.567898 -235.33361 0 2154700 -235.33365 -235.33365 -4.2152223 -6.9504507 -9.2598226 3.5646063 -235.33365 0 2154800 -235.33369 -235.33369 3.1800171 4.4385616 5.520055 -0.41856522 -235.33369 0 2154900 -235.33373 -235.33373 -7.0776374 -6.5275882 -6.1724906 -8.5328334 -235.33373 0 2155000 -235.33376 -235.33376 -3.5063659 -5.7694256 -7.7042705 2.9545983 -235.33376 0 2155100 -235.33379 -235.33379 2.6596801 3.7473015 4.6915395 -0.45980065 -235.33379 0 2155200 -235.33381 -235.33381 -5.8849781 -5.3922034 -5.0612428 -7.201488 -235.33381 0 2155300 -235.33383 -235.33383 -2.5804415 -4.4028009 -5.9724948 2.6339711 -235.33383 0 2155400 -235.33386 -235.33386 2.3475232 3.3545384 4.2347355 -0.54670445 -235.33386 0 2155500 -235.33387 -235.33387 -5.0462202 -4.5815915 -4.2583051 -6.2987639 -235.33387 0 2155600 -235.33389 -235.33389 -2.0658797 -3.6020349 -4.9328826 2.3372783 -235.33389 0 2155700 -235.33391 -235.33391 2.1431956 3.0814014 3.9060635 -0.55787807 -235.33391 0 2155800 -235.33392 -235.33392 -4.4580578 -4.0127196 -3.694508 -5.6669457 -235.33392 0 2155900 -235.33394 -235.33394 -1.8850145 -3.2599416 -4.4575317 2.0624298 -235.33394 0 2156000 -235.33395 -235.33395 2.1673846 2.9819117 3.7050101 -0.1847679 -235.33395 0 2156100 -235.33396 -235.33396 -3.9969466 -3.5755765 -3.2693349 -5.1459283 -235.33396 0 2156200 -235.33397 -235.33397 -1.7921829 -3.0615041 -4.1721051 1.8570606 -235.33397 0 2156300 -235.33398 -235.33398 2.1853496 2.8996932 3.5398341 0.11652148 -235.33398 0 2156400 -235.334 -235.334 -3.5425114 -3.1377946 -2.8379647 -4.6517749 -235.334 0 2156500 -235.33401 -235.33401 -1.5912396 -2.7726431 -3.8088315 1.8077559 -235.33401 0 2156600 -235.33401 -235.33401 2.2834099 2.9172893 3.4915459 0.44139442 -235.33401 0 2156700 -235.33402 -235.33402 -3.1152988 -2.7228171 -2.4264368 -4.1966427 -235.33402 0 2156800 -235.33403 -235.33403 -1.4042921 -2.5093868 -3.4802895 1.7768 -235.33403 0 2156900 -235.33404 -235.33404 2.3534997 2.9195539 3.4377175 0.70322779 -235.33404 0 2157000 -235.33405 -235.33405 -2.8325864 -2.4357889 -2.130762 -3.9312083 -235.33405 0 2157100 -235.33406 -235.33406 -1.3384244 -2.3589709 -3.2584535 1.602151 -235.33406 0 2157200 -235.33406 -235.33406 2.5171707 3.0164306 3.4802879 1.0547935 -235.33406 0 2157300 -235.33407 -235.33407 -2.6706899 -2.246787 -1.9146631 -3.8506197 -235.33407 0 2157400 -235.33408 -235.33408 -1.2935259 -2.2476632 -3.0916978 1.4587833 -235.33408 0 2157500 -235.33408 -235.33408 2.6675354 3.0975602 3.504276 1.4007701 -235.33408 0 2157600 -235.33409 -235.33409 -2.5926643 -2.1218485 -1.7468958 -3.9092486 -235.33409 0 2157700 -235.3341 -235.3341 -1.2748524 -2.1916337 -3.0049507 1.3720274 -235.3341 0 2157800 -235.33427 -235.33427 1.2829791 0.88569577 0.54162353 2.4216179 -235.33427 0 2157900 -235.33427 -235.33427 0.29551208 0.11704057 0.34050606 0.42898962 -235.33427 0 2158000 -235.33428 -235.33428 0.049538573 0.020291722 0.0020012513 0.12632275 -235.33428 0 2158100 -235.33428 -235.33428 0.040146775 0.032916497 0.047975852 0.039547975 -235.33428 0 2158200 -235.33428 -235.33428 6.0702589e-06 -2.2086166e-06 8.1506484e-05 -6.1087091e-05 -235.33428 0 2158300 -235.33428 -235.33428 -2.2434295e-06 -2.5748125e-06 -3.1169588e-06 -1.0385174e-06 -235.33428 0 2158400 -235.33428 -235.33428 4.5039531e-07 3.8706241e-07 3.2007214e-07 6.4405138e-07 -235.33428 0 2158403 -235.33428 -235.33428 -1.8443504e-09 -1.1329591e-08 -1.4572621e-08 2.0369161e-08 -235.33428 0 Loop time of 3.13348 on 1 procs for 4896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.327904417 -235.334276043 -235.334276043 Force two-norm initial, final = 0.700556 8.41494e-11 Force max component initial, final = 0.611629 4.36544e-11 Final line search alpha, max atom move = 1 4.36544e-11 Iterations, force evaluations = 4896 9791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1821 | 1.1821 | 1.1821 | 0.0 | 37.72 Neigh | 1.4625 | 1.4625 | 1.4625 | 0.0 | 46.67 Comm | 0.2194 | 0.2194 | 0.2194 | 0.0 | 7.00 Output | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.03 Modify | 0.004127 | 0.004127 | 0.004127 | 0.0 | 0.13 Other | | 0.2645 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 7134 Dangerous builds = 6402 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2158403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2158403 -235.35381 -235.35381 -133.2532 -72.95762 -76.290595 -250.5114 -235.35381 0 2158500 -235.3565 -235.3565 16.865022 23.628193 29.933237 -2.9663626 -235.3565 0 2158600 -235.35718 -235.35718 -24.710372 -22.784706 -21.210433 -30.135978 -235.35718 0 2158700 -235.35747 -235.35747 -8.5982425 -13.86146 -19.705604 7.7723374 -235.35747 0 2158800 -235.35762 -235.35762 5.3436594 7.2800253 9.4750697 -0.72411684 -235.35762 0 2158900 -235.3577 -235.3577 -10.086144 -9.3545277 -8.6637906 -12.240114 -235.3577 0 2159000 -235.35776 -235.35776 -4.4905395 -7.134829 -10.244695 3.9079054 -235.35776 0 2159100 -235.3578 -235.3578 3.2745072 4.3788886 5.6984272 -0.2537941 -235.3578 0 2159200 -235.3581 -235.3581 -0.020247033 -0.20689447 -0.44430319 0.59045656 -235.3581 0 2159300 -235.35814 -235.35814 0.33677157 0.5058834 0.22751987 0.27691145 -235.35814 0 2159400 -235.35814 -235.35814 -0.52697454 -1.6440857 0.1415947 -0.07843262 -235.35814 0 2159500 -235.35814 -235.35814 0.013834513 -0.034683478 0.076439688 -0.00025267183 -235.35814 0 2159600 -235.35814 -235.35814 0.032929003 0.059997644 0.050606432 -0.011817068 -235.35814 0 2159700 -235.35814 -235.35814 0.0269861 0.0036512798 0.044974552 0.032332467 -235.35814 0 2159800 -235.35814 -235.35814 0.039072746 0.010633262 0.056051498 0.050533478 -235.35814 0 2159900 -235.35814 -235.35814 -0.086066857 -0.059761601 -0.13923422 -0.059204753 -235.35814 0 2159978 -235.35814 -235.35814 -0.029588874 -0.016878458 -0.031782918 -0.040105245 -235.35814 0 Loop time of 0.767073 on 1 procs for 1575 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 = -235.35381309 -235.358144886 -235.358144886 Force two-norm initial, final = 0.593576 0.00012584 Force max component initial, final = 0.536386 8.58908e-05 Final line search alpha, max atom move = 1 8.58908e-05 Iterations, force evaluations = 1575 3150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36509 | 0.36509 | 0.36509 | 0.0 | 47.60 Neigh | 0.27148 | 0.27148 | 0.27148 | 0.0 | 35.39 Comm | 0.047984 | 0.047984 | 0.047984 | 0.0 | 6.26 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.03 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.17 Other | | 0.08096 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1341 Dangerous builds = 1187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2159978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2159978 -235.37394 -235.37394 0.71442568 4.7587192 29.597262 -32.212704 -235.37394 0 2160000 -235.37411 -235.37411 5.2125188 3.8728955 2.4997194 9.2649414 -235.37411 0 2160100 -235.37415 -235.37415 -5.1057084 -5.8525269 -6.6412185 -2.8233797 -235.37415 0 2160200 -235.37416 -235.37416 -0.73823145 0.074298669 0.87763081 -3.1666238 -235.37416 0 2160300 -235.37417 -235.37417 0.13177938 0.28263802 -0.24298371 0.35568385 -235.37417 0 2160400 -235.37417 -235.37417 -0.061482586 -0.081468256 -0.037035405 -0.065944095 -235.37417 0 2160500 -235.37417 -235.37417 -0.011692472 -0.00096026121 -0.017839708 -0.016277448 -235.37417 0 2160600 -235.37417 -235.37417 -0.010322892 -0.015611045 -0.0050227275 -0.010334903 -235.37417 0 2160700 -235.37417 -235.37417 -9.1467158e-05 -0.00016128305 -0.00052006597 0.00040694754 -235.37417 0 2160800 -235.37417 -235.37417 -3.5512745e-05 -3.7565455e-05 -7.5792223e-05 6.8194432e-06 -235.37417 0 2160900 -235.37417 -235.37417 2.8585471e-06 9.7965088e-06 8.7447205e-06 -9.965588e-06 -235.37417 0 2161000 -235.37417 -235.37417 -1.5426883e-07 -2.5967113e-07 -4.6152136e-07 2.5838601e-07 -235.37417 0 2161044 -235.37417 -235.37417 6.4512772e-09 -4.7888395e-08 3.4541892e-08 3.2700335e-08 -235.37417 0 Loop time of 0.401472 on 1 procs for 1066 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.373939582 -235.374169832 -235.374169832 Force two-norm initial, final = 0.10058 1.55002e-10 Force max component initial, final = 0.0689454 1.02494e-10 Final line search alpha, max atom move = 1 1.02494e-10 Iterations, force evaluations = 1066 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23884 | 0.23884 | 0.23884 | 0.0 | 59.49 Neigh | 0.086901 | 0.086901 | 0.086901 | 0.0 | 21.65 Comm | 0.02272 | 0.02272 | 0.02272 | 0.0 | 5.66 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.04 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.23 Other | | 0.05192 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 414 Dangerous builds = 364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2161044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2161044 -235.37565 -235.37565 97.624361 56.907852 85.749053 150.21618 -235.37565 0 2161100 -235.37625 -235.37625 -5.8146966 -5.3355143 -5.0126243 -7.0959512 -235.37625 0 2161200 -235.37626 -235.37626 -1.5865006 -2.8731367 -3.6791549 1.7927898 -235.37626 0 2161300 -235.37627 -235.37627 2.6199933 3.1309959 3.4550695 1.2739145 -235.37627 0 2161400 -235.37629 -235.37629 -0.85425067 8.4217399 14.240973 -25.225465 -235.37629 0 2161500 -235.37633 -235.37633 0.55652306 0.28648043 0.91437412 0.46871464 -235.37633 0 2161600 -235.37633 -235.37633 -0.021318701 -0.12957974 -0.12380238 0.18942602 -235.37633 0 2161700 -235.37634 -235.37634 -2.7569292 -1.8545621 -3.750901 -2.6653244 -235.37634 0 2161800 -235.37634 -235.37634 0.055813952 -0.0020483866 0.042443463 0.12704678 -235.37634 0 2161900 -235.37634 -235.37634 0.0050740466 0.0064450577 0.0066757705 0.0021013117 -235.37634 0 2162000 -235.37634 -235.37634 0.028274613 0.048929301 -0.014539842 0.050434382 -235.37634 0 2162100 -235.37634 -235.37634 -0.065027018 -0.089705183 -0.060163303 -0.04521257 -235.37634 0 2162200 -235.37634 -235.37634 0.00068737459 -0.00012713673 -0.00087965794 0.0030689184 -235.37634 0 2162257 -235.37634 -235.37634 0.0029933609 0.0033164904 0.0026316521 0.0030319403 -235.37634 0 Loop time of 0.494351 on 1 procs for 1213 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 = -235.375647746 -235.37633831 -235.37633831 Force two-norm initial, final = 0.392848 1.11897e-05 Force max component initial, final = 0.321508 7.10104e-06 Final line search alpha, max atom move = 1 7.10104e-06 Iterations, force evaluations = 1213 2425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26853 | 0.26853 | 0.26853 | 0.0 | 54.32 Neigh | 0.13594 | 0.13594 | 0.13594 | 0.0 | 27.50 Comm | 0.029693 | 0.029693 | 0.029693 | 0.0 | 6.01 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.04 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.20 Other | | 0.05901 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 699 Dangerous builds = 602 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2162257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2162257 -235.36814 -235.36814 171.19257 103.50073 116.28907 293.78792 -235.36814 0 2162300 -235.37109 -235.37109 20.248254 1.3064312 -7.4262036 66.864534 -235.37109 0 2162400 -235.37125 -235.37125 -1.4435472 -2.8164048 -3.3127842 1.7985473 -235.37125 0 2162500 -235.37126 -235.37126 2.6182007 3.223016 3.4340402 1.1975459 -235.37126 0 2162600 -235.37127 -235.37127 -2.4734608 -1.887497 -1.662501 -3.8703843 -235.37127 0 2162700 -235.37136 -235.37136 -41.155485 -40.320049 -42.458398 -40.68801 -235.37136 0 2162800 -235.37138 -235.37138 -1.5282486 -0.78471458 -2.6018958 -1.1981355 -235.37138 0 2162900 -235.37138 -235.37138 0.23513622 0.31210935 0.24646787 0.14683144 -235.37138 0 2163000 -235.37138 -235.37138 0.0014341982 -0.0034249731 0.0020950966 0.0056324712 -235.37138 0 2163100 -235.37138 -235.37138 -0.0011521856 -0.0022855645 0.001159081 -0.0023300733 -235.37138 0 2163200 -235.37138 -235.37138 -0.0033938495 -0.0033973766 -0.0010260946 -0.0057580775 -235.37138 0 2163300 -235.37138 -235.37138 -0.0071564416 -0.0047568206 -0.0082701604 -0.0084423437 -235.37138 0 2163400 -235.37138 -235.37138 -0.00096141368 -0.0013129921 -0.0011771563 -0.00039409268 -235.37138 0 2163441 -235.37138 -235.37138 0.00044136838 0.00012873247 0.00031986251 0.00087551016 -235.37138 0 Loop time of 0.512396 on 1 procs for 1184 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.368138397 -235.371379192 -235.371379192 Force two-norm initial, final = 0.721015 2.11533e-06 Force max component initial, final = 0.628925 1.87399e-06 Final line search alpha, max atom move = 1 1.87399e-06 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27356 | 0.27356 | 0.27356 | 0.0 | 53.39 Neigh | 0.14614 | 0.14614 | 0.14614 | 0.0 | 28.52 Comm | 0.030839 | 0.030839 | 0.030839 | 0.0 | 6.02 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.04 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.18 Other | | 0.06072 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 720 Dangerous builds = 633 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2163441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2163441 -235.36161 -235.36161 179.15425 108.93798 123.97695 304.54782 -235.36161 0 2163500 -235.36403 -235.36403 6.281233 9.8181108 10.67128 -1.6456916 -235.36403 0 2163600 -235.36416 -235.36416 -11.906617 -10.950717 -10.604149 -14.164985 -235.36416 0 2163700 -235.36424 -235.36424 -4.5284057 -8.7304411 -9.731095 4.876319 -235.36424 0 2163800 -235.36444 -235.36444 -1.039184 3.8264642 4.9453187 -11.889335 -235.36444 0 2163900 -235.36457 -235.36457 -1.6099732 -0.46407381 -0.18394865 -4.1818971 -235.36457 0 2164000 -235.3646 -235.3646 -2.3910758 -2.4409602 -2.4335128 -2.2987544 -235.3646 0 2164100 -235.36461 -235.36461 1.4666342 1.8276608 1.6532386 0.91900311 -235.36461 0 2164200 -235.36461 -235.36461 0.42041145 0.98763677 -0.17015802 0.4437556 -235.36461 0 2164300 -235.36461 -235.36461 -0.031727498 0.069366996 -0.1029188 -0.061630696 -235.36461 0 2164400 -235.36461 -235.36461 -0.016160026 -0.018285487 -0.003743139 -0.026451451 -235.36461 0 2164500 -235.36461 -235.36461 -0.0029297651 0.0080231135 -0.032552446 0.015740037 -235.36461 0 2164546 -235.36461 -235.36461 0.015728334 0.017802198 0.013260036 0.016122767 -235.36461 0 Loop time of 0.543541 on 1 procs for 1105 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 = -235.361610545 -235.364614313 -235.364614313 Force two-norm initial, final = 0.750614 5.88636e-05 Force max component initial, final = 0.652202 3.81456e-05 Final line search alpha, max atom move = 1 3.81456e-05 Iterations, force evaluations = 1105 2209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26497 | 0.26497 | 0.26497 | 0.0 | 48.75 Neigh | 0.18465 | 0.18465 | 0.18465 | 0.0 | 33.97 Comm | 0.033853 | 0.033853 | 0.033853 | 0.0 | 6.23 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.04 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.18 Other | | 0.05888 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 880 Dangerous builds = 760 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2164546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2164546 -235.351 -235.351 144.80696 76.712853 113.86596 243.84206 -235.351 0 2164600 -235.35228 -235.35228 -3.44521 -6.7922741 -7.4961975 3.9528416 -235.35228 0 2164700 -235.35231 -235.35231 2.4373151 4.1212239 4.2703122 -1.0795908 -235.35231 0 2164800 -235.35234 -235.35234 -5.1107754 -4.5393393 -4.4312805 -6.3617065 -235.35234 0 2164900 -235.35236 -235.35236 -1.8346005 -7.9762567 -8.5387979 11.011253 -235.35236 0 2165000 -235.35248 -235.35248 -0.41326139 -0.33169515 -0.40879304 -0.49929599 -235.35248 0 2165100 -235.35249 -235.35249 -0.74737305 -1.1550116 -0.40067587 -0.68643166 -235.35249 0 2165200 -235.35249 -235.35249 0.1483817 0.19131801 0.13097571 0.12285137 -235.35249 0 2165300 -235.35249 -235.35249 0.01348683 0.017843705 0.017429869 0.0051869151 -235.35249 0 2165364 -235.35249 -235.35249 -8.9216743e-07 8.6267792e-06 3.2643018e-06 -1.4567583e-05 -235.35249 0 Loop time of 0.377945 on 1 procs for 818 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 = -235.350999443 -235.352494421 -235.352494421 Force two-norm initial, final = 0.60503 1.28784e-07 Force max component initial, final = 0.522394 3.93507e-08 Final line search alpha, max atom move = 0.5 1.96754e-08 Iterations, force evaluations = 818 1635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18465 | 0.18465 | 0.18465 | 0.0 | 48.86 Neigh | 0.12855 | 0.12855 | 0.12855 | 0.0 | 34.01 Comm | 0.023657 | 0.023657 | 0.023657 | 0.0 | 6.26 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.04 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.19 Other | | 0.04021 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 655 Dangerous builds = 578 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2165364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2165364 -235.33037 -235.33037 103.37439 29.220523 90.201954 190.70071 -235.33037 0 2165400 -235.33103 -235.33103 -6.8297134 -0.50992921 -0.15568025 -19.823531 -235.33103 0 2165500 -235.33112 -235.33112 3.9947421 2.3018351 2.4164674 7.2659238 -235.33112 0 2165600 -235.33114 -235.33114 -4.8420796 -5.9980743 -5.8491911 -2.6789735 -235.33114 0 2165700 -235.33115 -235.33115 -1.8148756 -0.22928707 -0.34597274 -4.8693669 -235.33115 0 2165800 -235.33122 -235.33122 0.32452911 0.3834522 0.77910302 -0.18896789 -235.33122 0 2165900 -235.33124 -235.33124 -0.03422712 -0.13665243 0.054760679 -0.020789608 -235.33124 0 2166000 -235.33124 -235.33124 0.11645885 0.11943234 0.10013813 0.12980607 -235.33124 0 2166100 -235.33124 -235.33124 -0.017600592 -0.01301543 -0.014203818 -0.025582529 -235.33124 0 2166105 -235.33124 -235.33124 0.0084421906 0.013455156 -0.0050701459 0.016941561 -235.33124 0 Loop time of 0.376646 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.330365998 -235.331238989 -235.331238989 Force two-norm initial, final = 0.460761 5.77922e-05 Force max component initial, final = 0.40866 3.63012e-05 Final line search alpha, max atom move = 1 3.63012e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1745 | 0.1745 | 0.1745 | 0.0 | 46.33 Neigh | 0.13866 | 0.13866 | 0.13866 | 0.0 | 36.82 Comm | 0.02395 | 0.02395 | 0.02395 | 0.0 | 6.36 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.04 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.17 Other | | 0.03873 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 676 Dangerous builds = 596 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2166105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2166105 -235.30098 -235.30098 76.564387 -5.5758233 63.420804 171.84818 -235.30098 0 2166200 -235.30163 -235.30163 -5.6444954 -1.1653777 -2.2504496 -13.517659 -235.30163 0 2166300 -235.30168 -235.30168 4.3890437 1.5632009 2.2435815 9.3603488 -235.30168 0 2166400 -235.30171 -235.30171 -5.4431617 -6.8965952 -6.4838954 -2.9489944 -235.30171 0 2166500 -235.30172 -235.30172 -1.9743233 -0.16166199 -0.59568831 -5.1656195 -235.30172 0 2166600 -235.30173 -235.30173 2.6887227 1.4641411 1.7506415 4.8513856 -235.30173 0 2166700 -235.30174 -235.30174 -2.5576005 -3.3985072 -3.1653547 -1.1089396 -235.30174 0 2166800 -235.30175 -235.30175 -1.0892808 0.76954574 0.3162362 -4.3536242 -235.30175 0 2166900 -235.3018 -235.3018 3.2211114 4.1391444 3.7291741 1.7950155 -235.3018 0 2167000 -235.3018 -235.3018 0.14501336 0.25605222 0.15204746 0.026940389 -235.3018 0 2167100 -235.3018 -235.3018 0.068646578 0.10638623 -0.00097893172 0.10053244 -235.3018 0 2167200 -235.3018 -235.3018 0.072488619 0.13687375 0.0328257 0.047766411 -235.3018 0 2167300 -235.3018 -235.3018 0.039412129 0.021831024 0.0015088468 0.094896515 -235.3018 0 2167400 -235.3018 -235.3018 0.064128708 0.14722221 0.016892784 0.028271135 -235.3018 0 2167500 -235.3018 -235.3018 0.0056251784 0.0088946412 0.003949347 0.0040315469 -235.3018 0 2167600 -235.3018 -235.3018 0.003848538 0.0086500489 0.0046716711 -0.001776106 -235.3018 0 2167700 -235.3018 -235.3018 0.012682913 0.019431788 0.015851168 0.0027657817 -235.3018 0 2167800 -235.3018 -235.3018 0.013482635 0.020330143 0.0097245809 0.010393181 -235.3018 0 2167900 -235.3018 -235.3018 0.00042953593 -0.00020668473 0.0011240983 0.00037119421 -235.3018 0 2168000 -235.3018 -235.3018 -9.9561888e-05 -0.00054456232 0.00063980431 -0.00039392766 -235.3018 0 2168100 -235.3018 -235.3018 2.5061554e-05 2.3532555e-05 1.0824803e-05 4.0827305e-05 -235.3018 0 2168156 -235.3018 -235.3018 5.4592738e-05 4.8257812e-05 5.9789213e-05 5.5731189e-05 -235.3018 0 Loop time of 0.897532 on 1 procs for 2051 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.300977701 -235.301802574 -235.301802574 Force two-norm initial, final = 0.39801 2.07312e-07 Force max component initial, final = 0.36833 1.28146e-07 Final line search alpha, max atom move = 1 1.28146e-07 Iterations, force evaluations = 2051 4102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47141 | 0.47141 | 0.47141 | 0.0 | 52.52 Neigh | 0.26322 | 0.26322 | 0.26322 | 0.0 | 29.33 Comm | 0.054582 | 0.054582 | 0.054582 | 0.0 | 6.08 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.04 Modify | 0.001725 | 0.001725 | 0.001725 | 0.0 | 0.19 Other | | 0.1063 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 1226 Dangerous builds = 1087 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2168156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2168156 -235.26927 -235.26927 99.255507 26.6438 55.703164 215.41956 -235.26927 0 2168200 -235.27059 -235.27059 -10.02376 -8.5126841 -8.9526333 -12.605964 -235.27059 0 2168300 -235.27064 -235.27064 -3.852255 -8.2536162 -6.7803353 3.4771865 -235.27064 0 2168400 -235.27067 -235.27067 2.64948 4.4993654 3.8778132 -0.42873871 -235.27067 0 2168500 -235.27069 -235.27069 -4.7459482 -4.0423279 -4.2497685 -5.9457481 -235.27069 0 2168600 -235.27079 -235.27079 -0.6392664 -0.27434399 -0.70191368 -0.94154152 -235.27079 0 2168700 -235.2708 -235.2708 -0.68932924 -0.075456319 -1.0534412 -0.93909019 -235.2708 0 2168800 -235.2708 -235.2708 3.5025991 4.4437436 4.2728872 1.7911663 -235.2708 0 2168900 -235.27081 -235.27081 0.24662964 0.075946284 0.54414279 0.11979986 -235.27081 0 2169000 -235.27081 -235.27081 0.031832436 0.009971496 0.040085291 0.04544052 -235.27081 0 2169100 -235.27081 -235.27081 0.022073722 0.027614711 0.0060856324 0.032520823 -235.27081 0 2169200 -235.27081 -235.27081 0.0025053954 -0.0035545979 0.0035915985 0.0074791855 -235.27081 0 2169285 -235.27081 -235.27081 0.00021033799 0.0041031085 -0.0013854679 -0.0020866267 -235.27081 0 Loop time of 0.49184 on 1 procs for 1129 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.269271691 -235.27080564 -235.27080564 Force two-norm initial, final = 0.488509 1.05001e-05 Force max component initial, final = 0.461781 8.79823e-06 Final line search alpha, max atom move = 1 8.79823e-06 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25465 | 0.25465 | 0.25465 | 0.0 | 51.78 Neigh | 0.14955 | 0.14955 | 0.14955 | 0.0 | 30.41 Comm | 0.030054 | 0.030054 | 0.030054 | 0.0 | 6.11 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.19 Other | | 0.0565 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 717 Dangerous builds = 625 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2169285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2169285 -235.24583 -235.24583 135.35552 93.999161 44.511872 267.55554 -235.24583 0 2169300 -235.24752 -235.24752 16.871167 26.596029 27.701043 -3.6835714 -235.24752 0 2169400 -235.24822 -235.24822 -22.263508 -19.635413 -20.464845 -26.690264 -235.24822 0 2169500 -235.24842 -235.24842 -6.8141795 -14.418028 -12.476986 6.4524756 -235.24842 0 2169600 -235.24851 -235.24851 4.3129596 7.1554293 6.4196551 -0.63620561 -235.24851 0 2169700 -235.24856 -235.24856 -7.6310638 -6.7264833 -6.9676648 -9.1990433 -235.24856 0 2169800 -235.2486 -235.2486 -3.0762784 -6.5786569 -5.7226697 3.0724914 -235.2486 0 2169900 -235.24862 -235.24862 2.4367454 4.1768307 3.7489811 -0.61557564 -235.24862 0 2170000 -235.24864 -235.24864 -4.6448318 -3.9518085 -4.126728 -5.855959 -235.24864 0 2170100 -235.24865 -235.24865 -1.8890174 -4.1332498 -3.5909777 2.0571754 -235.24865 0 2170200 -235.24866 -235.24866 2.328101 3.4904003 3.2094935 0.28440903 -235.24866 0 2170300 -235.24867 -235.24867 -3.1797197 -2.5511067 -2.7061004 -4.2819519 -235.24867 0 2170400 -235.24868 -235.24868 -1.4415034 -3.2012243 -2.7788571 1.6555711 -235.24868 0 2170500 -235.24869 -235.24869 2.7560076 3.5397677 3.3524723 1.3757828 -235.24869 0 2170600 -235.2487 -235.2487 -2.7103035 -1.8632867 -2.0689845 -4.1986393 -235.2487 0 2170700 -235.2487 -235.2487 -1.9588961 -4.2560119 -3.7070241 2.0863476 -235.2487 0 2170800 -235.24878 -235.24878 -0.10177824 -0.10709837 -1.328629 1.1303926 -235.24878 0 2170900 -235.24879 -235.24879 0.66962844 0.92832248 0.9038726 0.17669025 -235.24879 0 2171000 -235.24879 -235.24879 0.071707259 0.051059446 0.019947324 0.14411501 -235.24879 0 2171100 -235.24879 -235.24879 -0.055798193 -0.046193601 -0.065279692 -0.055921286 -235.24879 0 2171200 -235.24879 -235.24879 -0.0015787798 0.00031827229 -0.0034376192 -0.0016169924 -235.24879 0 2171300 -235.24879 -235.24879 -0.0057913164 -0.0044785191 -0.015957659 0.0030622289 -235.24879 0 2171348 -235.24879 -235.24879 -0.0024014087 -0.0034891294 0.004645578 -0.0083606747 -235.24879 0 Loop time of 1.1843 on 1 procs for 2063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.245832615 -235.248792886 -235.248792886 Force two-norm initial, final = 0.626837 2.28708e-05 Force max component initial, final = 0.573649 1.79232e-05 Final line search alpha, max atom move = 1 1.79232e-05 Iterations, force evaluations = 2063 4126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49876 | 0.49876 | 0.49876 | 0.0 | 42.11 Neigh | 0.49346 | 0.49346 | 0.49346 | 0.0 | 41.67 Comm | 0.077691 | 0.077691 | 0.077691 | 0.0 | 6.56 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.03 Modify | 0.0017331 | 0.0017331 | 0.0017331 | 0.0 | 0.15 Other | | 0.1123 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 2446 Dangerous builds = 2179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2171348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2171348 -235.24035 -235.24035 122.78281 112.94459 28.416079 226.98776 -235.24035 0 2171400 -235.24193 -235.24193 -27.727809 -34.522942 -34.542705 -14.11778 -235.24193 0 2171500 -235.24218 -235.24218 -7.2300768 -2.3924699 -2.2727199 -17.025041 -235.24218 0 2171600 -235.24227 -235.24227 5.8534449 3.0017092 2.8771286 11.681497 -235.24227 0 2171700 -235.24231 -235.24231 -7.1482852 -8.8269981 -8.9016993 -3.716158 -235.24231 0 2171800 -235.24233 -235.24233 -3.0221714 -1.0150649 -0.91637257 -7.1350768 -235.24233 0 2171900 -235.24235 -235.24235 3.1402695 1.7638859 1.6916139 5.9653085 -235.24235 0 2172000 -235.24236 -235.24236 -3.992823 -4.9036927 -4.9463389 -2.1284375 -235.24236 0 2172100 -235.24237 -235.24237 -1.3612336 -0.041152293 0.029927674 -4.0724762 -235.24237 0 2172200 -235.24238 -235.24238 2.4950274 1.5042353 1.4490192 4.5318278 -235.24238 0 2172300 -235.24239 -235.24239 -2.1705013 -2.8327415 -2.865364 -0.81339844 -235.24239 0 2172400 -235.24245 -235.24245 -0.39303735 -0.6349574 -0.77722983 0.23307519 -235.24245 0 2172500 -235.24246 -235.24246 -0.8348669 -0.93487259 -0.95533497 -0.61439314 -235.24246 0 2172600 -235.24246 -235.24246 -0.63537787 0.16229004 -1.5156383 -0.55278537 -235.24246 0 2172700 -235.24246 -235.24246 0.0315556 0.033142959 0.031267805 0.030256038 -235.24246 0 2172800 -235.24246 -235.24246 -0.00030967385 -0.0011390009 -0.0001310192 0.00034099856 -235.24246 0 2172900 -235.24246 -235.24246 -1.1463235e-06 4.5088953e-06 -4.0535251e-06 -3.8943406e-06 -235.24246 0 2173000 -235.24246 -235.24246 -7.1416787e-08 -1.8450299e-07 -1.1830896e-07 8.8561597e-08 -235.24246 0 2173034 -235.24246 -235.24246 -1.5051566e-08 -1.4233634e-08 -1.6613021e-08 -1.4308042e-08 -235.24246 0 Loop time of 0.892043 on 1 procs for 1686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.240351064 -235.242464809 -235.242464809 Force two-norm initial, final = 0.556753 9.12907e-11 Force max component initial, final = 0.486807 3.56523e-11 Final line search alpha, max atom move = 1 3.56523e-11 Iterations, force evaluations = 1686 3372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39165 | 0.39165 | 0.39165 | 0.0 | 43.90 Neigh | 0.35325 | 0.35325 | 0.35325 | 0.0 | 39.60 Comm | 0.058645 | 0.058645 | 0.058645 | 0.0 | 6.57 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.03 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.15 Other | | 0.08687 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5855 Ave neighs/atom = 50.4741 Neighbor list builds = 1748 Dangerous builds = 1560 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2173034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2173034 -235.24153 -235.24153 22.423714 8.5256732 9.6700605 49.075409 -235.24153 0 2173100 -235.24161 -235.24161 1.0097554 0.67026947 0.60997739 1.7490194 -235.24161 0 2173200 -235.24161 -235.24161 0.013489191 -0.035516731 0.033328937 0.042655369 -235.24161 0 2173300 -235.24161 -235.24161 0.021945271 0.023620324 0.029764833 0.012450655 -235.24161 0 2173400 -235.24161 -235.24161 0.017150519 0.020546211 0.019885786 0.01101956 -235.24161 0 2173500 -235.24161 -235.24161 -3.9830371e-06 2.2908818e-05 -5.2572417e-06 -2.9600687e-05 -235.24161 0 2173560 -235.24161 -235.24161 1.9689471e-07 7.4569589e-07 1.5061016e-06 -1.6611133e-06 -235.24161 0 Loop time of 0.171607 on 1 procs for 526 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 = -235.241533934 -235.241610005 -235.241610005 Force two-norm initial, final = 0.110533 1.84468e-08 Force max component initial, final = 0.105273 3.56308e-09 Final line search alpha, max atom move = 0.5 1.78154e-09 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12022 | 0.12022 | 0.12022 | 0.0 | 70.05 Neigh | 0.015377 | 0.015377 | 0.015377 | 0.0 | 8.96 Comm | 0.0090578 | 0.0090578 | 0.0090578 | 0.0 | 5.28 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.06 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.25 Other | | 0.02642 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 82 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2173560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2173560 -235.24138 -235.24138 5.5060082 1.8568096 2.4519329 12.209282 -235.24138 0 2173600 -235.24139 -235.24139 0.30874128 0.32976174 0.28834557 0.30811654 -235.24139 0 2173700 -235.24139 -235.24139 -0.056615634 -0.080267887 -0.0256414 -0.063937616 -235.24139 0 2173800 -235.24139 -235.24139 -0.0099151537 -0.014257978 -0.010062415 -0.0054250686 -235.24139 0 Loop time of 0.0704589 on 1 procs for 240 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.241382308 -235.241386959 -235.241386959 Force two-norm initial, final = 0.0274192 4.61943e-05 Force max component initial, final = 0.0261914 3.05868e-05 Final line search alpha, max atom move = 1 3.05868e-05 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051841 | 0.051841 | 0.051841 | 0.0 | 73.58 Neigh | 0.0032635 | 0.0032635 | 0.0032635 | 0.0 | 4.63 Comm | 0.0035901 | 0.0035901 | 0.0035901 | 0.0 | 5.10 Output | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.05 Modify | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.27 Other | | 0.01155 | | | 16.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2173800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2173800 -235.24179 -235.24179 -10.072577 -3.4012868 -4.3821637 -22.43428 -235.24179 0 2173900 -235.2418 -235.2418 0.43319838 0.56215452 0.92594534 -0.18850472 -235.2418 0 2174000 -235.2418 -235.2418 -0.018077503 -0.087777336 0.013263346 0.020281481 -235.2418 0 2174100 -235.2418 -235.2418 -0.054221283 -0.028759083 -0.070048165 -0.063856601 -235.2418 0 2174200 -235.2418 -235.2418 0.0053084633 -0.0043914141 -0.0089401293 0.029256933 -235.2418 0 2174300 -235.2418 -235.2418 0.0024393546 0.012204582 -0.0097248771 0.0048383589 -235.2418 0 2174400 -235.2418 -235.2418 0.00084300723 0.0055529985 -0.0041632286 0.0011392517 -235.2418 0 2174407 -235.2418 -235.2418 -0.0025493659 -0.0023757556 -0.0013890891 -0.0038832532 -235.2418 0 Loop time of 0.200942 on 1 procs for 607 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 = -235.241786465 -235.241802529 -235.241802529 Force two-norm initial, final = 0.0503307 1.19258e-05 Force max component initial, final = 0.0481265 8.33068e-06 Final line search alpha, max atom move = 1 8.33068e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13631 | 0.13631 | 0.13631 | 0.0 | 67.84 Neigh | 0.02323 | 0.02323 | 0.02323 | 0.0 | 11.56 Comm | 0.010848 | 0.010848 | 0.010848 | 0.0 | 5.40 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.05 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.26 Other | | 0.02993 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 112 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2174407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2174407 -235.2429 -235.2429 -34.659195 -21.069417 -11.071383 -71.836787 -235.2429 0 2174500 -235.24303 -235.24303 -1.5755672 -5.9889567 -5.8594722 7.1217274 -235.24303 0 2174600 -235.24307 -235.24307 1.4872163 2.8277424 2.7901426 -1.1562362 -235.24307 0 2174700 -235.2431 -235.2431 3.0590639 3.3790897 4.2584975 1.5396044 -235.2431 0 2174800 -235.2431 -235.2431 0.42461536 0.32916808 0.43255227 0.51212572 -235.2431 0 2174900 -235.2431 -235.2431 -0.043809914 0.04183898 -0.1359464 -0.037322323 -235.2431 0 2175000 -235.2431 -235.2431 -0.021081444 -0.022316737 0.0034737476 -0.044401344 -235.2431 0 2175100 -235.2431 -235.2431 -0.0018778895 0.0045506214 -0.004955712 -0.0052285778 -235.2431 0 2175125 -235.2431 -235.2431 3.3586229e-05 -3.3749041e-05 4.3972968e-05 9.0534759e-05 -235.2431 0 Loop time of 0.317453 on 1 procs for 718 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 = -235.242898013 -235.243103684 -235.243103684 Force two-norm initial, final = 0.164995 6.43607e-07 Force max component initial, final = 0.154103 1.94227e-07 Final line search alpha, max atom move = 0.5 9.71136e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17116 | 0.17116 | 0.17116 | 0.0 | 53.92 Neigh | 0.088299 | 0.088299 | 0.088299 | 0.0 | 27.81 Comm | 0.019173 | 0.019173 | 0.019173 | 0.0 | 6.04 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.04 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.20 Other | | 0.03808 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 464 Dangerous builds = 438 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2175125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2175125 -235.25115 -235.25115 -120.41331 -111.04608 -22.585767 -227.60807 -235.25115 0 2175200 -235.25267 -235.25267 -15.248734 -35.215405 -30.339645 19.808847 -235.25267 0 2175300 -235.25328 -235.25328 9.1578516 16.56509 14.70416 -3.7956951 -235.25328 0 2175400 -235.25349 -235.25349 -13.367084 -11.479713 -11.923544 -16.697995 -235.25349 0 2175500 -235.25358 -235.25358 -3.8912164 -9.3383357 -7.8054166 5.4701031 -235.25358 0 2175600 -235.25362 -235.25362 3.0712034 5.4295654 4.7699586 -0.98591387 -235.25362 0 2175700 -235.25365 -235.25365 -5.872497 -5.0518967 -5.2688553 -7.2967389 -235.25365 0 2175800 -235.25367 -235.25367 -1.9446427 -4.607318 -3.8436572 2.617047 -235.25367 0 2175900 -235.25371 -235.25371 3.0945341 1.8967233 2.2357819 5.1510971 -235.25371 0 2176000 -235.25372 -235.25372 -3.1912522 -4.1817007 -3.8912589 -1.5007969 -235.25372 0 2176100 -235.25373 -235.25373 -1.1354516 0.3814689 -0.052910273 -3.7349134 -235.25373 0 2176200 -235.25378 -235.25378 -22.777619 -23.520961 -23.284341 -21.527556 -235.25378 0 2176300 -235.25382 -235.25382 -0.31701957 0.17970364 1.4544706 -2.585233 -235.25382 0 2176400 -235.25383 -235.25383 0.10512072 0.085252199 0.21586494 0.014245016 -235.25383 0 2176500 -235.25383 -235.25383 -0.051051472 -0.14016808 -0.075585163 0.062598825 -235.25383 0 2176600 -235.25383 -235.25383 -0.064336743 -0.042554498 -0.076488004 -0.073967729 -235.25383 0 2176700 -235.25383 -235.25383 -0.037227799 -0.051854779 -0.0084184087 -0.05141021 -235.25383 0 2176800 -235.25383 -235.25383 -0.018085151 -0.027094299 -0.016137346 -0.011023809 -235.25383 0 2176900 -235.25383 -235.25383 0.0062800345 0.0073425517 -0.044918962 0.056416514 -235.25383 0 2177000 -235.25383 -235.25383 -1.5784261e-05 0.00026305514 -0.00022886468 -8.1543246e-05 -235.25383 0 2177100 -235.25383 -235.25383 -0.00024715577 -0.00037309338 -0.000857738 0.00048936408 -235.25383 0 2177200 -235.25383 -235.25383 -1.9169079e-05 -4.238647e-05 4.1823485e-06 -1.9303115e-05 -235.25383 0 2177300 -235.25383 -235.25383 3.0927848e-05 6.2212964e-06 3.1909954e-05 5.4652294e-05 -235.25383 0 2177367 -235.25383 -235.25383 -1.3051456e-05 1.0391925e-05 -3.9832252e-05 -9.714041e-06 -235.25383 0 Loop time of 1.09017 on 1 procs for 2242 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.251146604 -235.253832135 -235.253832135 Force two-norm initial, final = 0.554984 9.37391e-08 Force max component initial, final = 0.488228 8.53725e-08 Final line search alpha, max atom move = 1 8.53725e-08 Iterations, force evaluations = 2242 4483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51262 | 0.51262 | 0.51262 | 0.0 | 47.02 Neigh | 0.39031 | 0.39031 | 0.39031 | 0.0 | 35.80 Comm | 0.06947 | 0.06947 | 0.06947 | 0.0 | 6.37 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.04 Modify | 0.001853 | 0.001853 | 0.001853 | 0.0 | 0.17 Other | | 0.1155 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1880 Dangerous builds = 1682 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2177367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2177367 -235.27711 -235.27711 -124.27619 -85.165147 -35.855736 -251.80767 -235.27711 0 2177400 -235.27815 -235.27815 -21.631954 -49.679315 -41.697772 26.481226 -235.27815 0 2177500 -235.27913 -235.27913 10.87808 19.731208 17.079586 -4.1765525 -235.27913 0 2177600 -235.2794 -235.2794 -14.410095 -12.398661 -12.890857 -17.940766 -235.2794 0 2177700 -235.2795 -235.2795 -4.1703449 -9.5709958 -7.8877613 4.9477223 -235.2795 0 2177800 -235.27955 -235.27955 3.0756077 5.4272958 4.6802602 -0.88073306 -235.27955 0 2177900 -235.27958 -235.27958 -5.829554 -5.0103188 -5.2246033 -7.2537399 -235.27958 0 2178000 -235.2796 -235.2796 -1.956959 -4.6733364 -3.8194482 2.6219076 -235.2796 0 2178100 -235.27968 -235.27968 2.4657792 -0.44843646 0.35703467 7.4887393 -235.27968 0 2178200 -235.27975 -235.27975 2.8972015 1.3463973 2.951064 4.3941433 -235.27975 0 2178300 -235.27975 -235.27975 -4.0617818 -5.3299802 -1.4303172 -5.4250479 -235.27975 0 2178400 -235.27976 -235.27976 0.012473489 -0.0033000653 0.019914309 0.020806224 -235.27976 0 2178500 -235.27976 -235.27976 0.065634133 0.060110005 0.066405475 0.070386919 -235.27976 0 2178600 -235.27976 -235.27976 0.010341998 0.015156862 0.021219997 -0.0053508658 -235.27976 0 2178700 -235.27976 -235.27976 0.045209199 -0.0019044965 0.10599053 0.031541562 -235.27976 0 2178800 -235.27976 -235.27976 0.016615534 -0.038252006 0.048361028 0.03973758 -235.27976 0 2178900 -235.27976 -235.27976 0.022884197 0.018751513 -0.0010767841 0.050977862 -235.27976 0 2179000 -235.27976 -235.27976 0.039836109 0.050967645 0.054873255 0.013667426 -235.27976 0 2179100 -235.27976 -235.27976 0.0049768942 0.013373757 0.0060421964 -0.0044852703 -235.27976 0 2179200 -235.27976 -235.27976 0.0046612513 -0.010084762 0.013217997 0.010850519 -235.27976 0 2179300 -235.27976 -235.27976 0.0035002474 0.0046094833 0.0050406602 0.00085059872 -235.27976 0 2179400 -235.27976 -235.27976 0.00027314855 5.9427738e-05 0.00073469766 2.5320256e-05 -235.27976 0 2179436 -235.27976 -235.27976 0.00015401706 0.0003508002 0.00014086238 -2.9611399e-05 -235.27976 0 Loop time of 0.932331 on 1 procs for 2069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.277114566 -235.279755531 -235.279755531 Force two-norm initial, final = 0.585691 1.74464e-06 Force max component initial, final = 0.539987 7.52225e-07 Final line search alpha, max atom move = 1 7.52225e-07 Iterations, force evaluations = 2069 4138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48325 | 0.48325 | 0.48325 | 0.0 | 51.83 Neigh | 0.28 | 0.28 | 0.28 | 0.0 | 30.03 Comm | 0.057233 | 0.057233 | 0.057233 | 0.0 | 6.14 Output | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.04 Modify | 0.0017302 | 0.0017302 | 0.0017302 | 0.0 | 0.19 Other | | 0.1097 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1304 Dangerous builds = 1156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2179436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2179436 -235.31003 -235.31003 -85.817292 -17.007182 -47.64702 -192.79767 -235.31003 0 2179500 -235.31074 -235.31074 21.370852 13.528947 14.808781 35.774828 -235.31074 0 2179600 -235.31102 -235.31102 -14.185118 -18.035201 -17.161754 -7.3583969 -235.31102 0 2179700 -235.3111 -235.3111 -4.9570427 -1.4943417 -2.1405721 -11.236214 -235.3111 0 2179800 -235.31113 -235.31113 4.583986 0.83162475 1.5264589 11.393874 -235.31113 0 2179900 -235.31124 -235.31124 -2.8601139 -3.9467899 -3.5716799 -1.0618719 -235.31124 0 2180000 -235.31125 -235.31125 -1.6847717 -0.77931218 -1.1270025 -3.1480006 -235.31125 0 2180100 -235.31125 -235.31125 -0.019118831 -0.026087868 0.032763045 -0.064031671 -235.31125 0 2180200 -235.31125 -235.31125 0.025421447 0.023545671 0.027259197 0.025459474 -235.31125 0 2180300 -235.31125 -235.31125 0.0029871744 -0.0037115067 0.012048634 0.00062439549 -235.31125 0 2180327 -235.31125 -235.31125 -0.0040010766 -0.0072531117 -0.00075146328 -0.003998655 -235.31125 0 Loop time of 0.476409 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.310033219 -235.311252052 -235.311252052 Force two-norm initial, final = 0.43426 1.98813e-05 Force max component initial, final = 0.413338 1.5544e-05 Final line search alpha, max atom move = 1 1.5544e-05 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21535 | 0.21535 | 0.21535 | 0.0 | 45.20 Neigh | 0.18044 | 0.18044 | 0.18044 | 0.0 | 37.87 Comm | 0.030364 | 0.030364 | 0.030364 | 0.0 | 6.37 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.16 Other | | 0.04933 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 812 Dangerous builds = 759 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2180327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2180327 -235.33794 -235.33794 -78.970163 -6.4419367 -66.266117 -164.20243 -235.33794 0 2180400 -235.33853 -235.33853 7.1293724 14.773682 14.445048 -7.8306129 -235.33853 0 2180500 -235.3386 -235.3386 -1.8179047 -3.8386543 -3.7691679 2.154108 -235.3386 0 2180600 -235.33862 -235.33862 2.3190567 3.3227822 3.2681129 0.36627488 -235.33862 0 2180700 -235.33862 -235.33862 -2.8122327 -2.2039723 -2.1961313 -4.0365945 -235.33862 0 2180800 -235.33863 -235.33863 -1.2423019 -2.5737183 -2.5284111 1.3752237 -235.33863 0 2180900 -235.33868 -235.33868 -1.5975211 -1.833516 -1.2704862 -1.6885611 -235.33868 0 2181000 -235.33869 -235.33869 0.09422794 0.17049613 0.072121458 0.040066234 -235.33869 0 2181100 -235.33869 -235.33869 0.12646201 0.18044142 0.11140767 0.087536951 -235.33869 0 2181200 -235.33869 -235.33869 0.038118311 0.06764694 0.0079707601 0.038737231 -235.33869 0 2181300 -235.33869 -235.33869 0.023074196 0.048071612 0.010942338 0.010208638 -235.33869 0 2181400 -235.33869 -235.33869 -0.022573672 -0.025679451 -0.017823419 -0.024218148 -235.33869 0 2181500 -235.33869 -235.33869 0.017354978 0.033390106 0.028831336 -0.010156509 -235.33869 0 2181600 -235.33869 -235.33869 0.03654163 0.023228369 0.023740138 0.062656385 -235.33869 0 2181700 -235.33869 -235.33869 0.0075853336 0.0057277587 0.014730535 0.0022977069 -235.33869 0 2181800 -235.33869 -235.33869 0.0079888007 0.025080763 -0.003706407 0.0025920466 -235.33869 0 2181900 -235.33869 -235.33869 9.519013e-05 -3.4422789e-05 0.00027137382 4.8619355e-05 -235.33869 0 2181982 -235.33869 -235.33869 0.00021639602 0.00022569576 0.0010494787 -0.00062598641 -235.33869 0 Loop time of 0.740379 on 1 procs for 1655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.337939638 -235.338687114 -235.338687114 Force two-norm initial, final = 0.384137 2.78855e-06 Force max component initial, final = 0.351976 2.24972e-06 Final line search alpha, max atom move = 1 2.24972e-06 Iterations, force evaluations = 1655 3309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40658 | 0.40658 | 0.40658 | 0.0 | 54.92 Neigh | 0.1969 | 0.1969 | 0.1969 | 0.0 | 26.59 Comm | 0.043644 | 0.043644 | 0.043644 | 0.0 | 5.89 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.04 Modify | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.20 Other | | 0.09152 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 908 Dangerous builds = 810 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2181982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2181982 -235.35616 -235.35616 -108.71993 -46.303931 -93.452856 -186.40299 -235.35616 0 2182000 -235.35641 -235.35641 -30.904526 -26.542467 -25.992545 -40.178566 -235.35641 0 2182100 -235.35691 -235.35691 -6.4642733 3.8193095 5.2280409 -28.44017 -235.35691 0 2182200 -235.35693 -235.35693 -1.1636531 -3.1205927 -3.3762376 3.0058709 -235.35693 0 2182300 -235.35694 -235.35694 2.3097013 3.2346535 3.332015 0.36243532 -235.35694 0 2182400 -235.35695 -235.35695 -2.8760259 -2.337023 -2.239174 -4.0518808 -235.35695 0 2182500 -235.35696 -235.35696 -1.2976935 -2.5859456 -2.7516743 1.4445393 -235.35696 0 2182600 -235.35696 -235.35696 3.5772759 4.8238631 4.9569425 0.95102206 -235.35696 0 2182700 -235.35703 -235.35703 -6.5208591 -8.0226484 -4.6137948 -6.9261341 -235.35703 0 2182800 -235.35703 -235.35703 0.28595187 1.2081543 0.3110937 -0.66139239 -235.35703 0 2182900 -235.35703 -235.35703 1.3438006 1.1944521 1.4260429 1.4109069 -235.35703 0 2183000 -235.35703 -235.35703 -0.036362541 -0.081643041 -0.079676322 0.052231739 -235.35703 0 2183100 -235.35703 -235.35703 0.001093059 -0.0019294058 0.0089210249 -0.0037124421 -235.35703 0 2183200 -235.35703 -235.35703 -8.315826e-05 -7.947073e-05 -9.084858e-05 -7.9155469e-05 -235.35703 0 2183300 -235.35703 -235.35703 -2.3042918e-08 -1.5723862e-07 -2.9479777e-07 3.8290763e-07 -235.35703 0 2183335 -235.35703 -235.35703 -2.3778653e-07 -2.5218874e-07 -4.3392865e-07 -2.7242194e-08 -235.35703 0 Loop time of 0.650222 on 1 procs for 1353 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.35615579 -235.357030089 -235.357030089 Force two-norm initial, final = 0.461241 1.34191e-09 Force max component initial, final = 0.399506 9.30011e-10 Final line search alpha, max atom move = 1 9.30011e-10 Iterations, force evaluations = 1353 2706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31367 | 0.31367 | 0.31367 | 0.0 | 48.24 Neigh | 0.22531 | 0.22531 | 0.22531 | 0.0 | 34.65 Comm | 0.040729 | 0.040729 | 0.040729 | 0.0 | 6.26 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.04 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.17 Other | | 0.06917 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1126 Dangerous builds = 1001 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2183335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2183335 -235.36543 -235.36543 -144.11401 -88.708854 -114.79885 -228.83432 -235.36543 0 2183400 -235.36689 -235.36689 -1.7217996 0.74796904 1.4099427 -7.3233106 -235.36689 0 2183500 -235.36691 -235.36691 -4.3815459 -2.9388879 -2.5229529 -7.6827968 -235.36691 0 2183600 -235.36698 -235.36698 -4.054266 -3.9518349 -4.3389959 -3.8719672 -235.36698 0 2183700 -235.36699 -235.36699 -0.025952398 -0.0056665801 0.048748094 -0.12093871 -235.36699 0 2183800 -235.36699 -235.36699 -0.054240889 -0.022811257 0.034086362 -0.17399777 -235.36699 0 2183900 -235.36699 -235.36699 -0.059516202 -0.056609747 -0.060001235 -0.061937625 -235.36699 0 2184000 -235.36699 -235.36699 -0.00397808 -0.013119341 0.006483307 -0.0052982064 -235.36699 0 2184100 -235.36699 -235.36699 -0.00052591721 -0.0011309902 -0.00039372946 -5.3031931e-05 -235.36699 0 2184200 -235.36699 -235.36699 -1.6368984e-06 8.1187207e-06 -2.3324855e-05 1.0295439e-05 -235.36699 0 2184300 -235.36699 -235.36699 -5.7397413e-09 8.3094086e-08 -1.2298036e-07 2.266705e-08 -235.36699 0 2184400 -235.36699 -235.36699 -2.7534794e-09 8.6734226e-09 -2.061113e-08 3.6772695e-09 -235.36699 0 2184443 -235.36699 -235.36699 9.5246297e-09 -3.1565538e-09 1.1577704e-08 2.0152739e-08 -235.36699 0 Loop time of 0.387202 on 1 procs for 1108 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 = -235.36542589 -235.366989779 -235.366989779 Force two-norm initial, final = 0.584888 5.1219e-11 Force max component initial, final = 0.490343 4.31846e-11 Final line search alpha, max atom move = 1 4.31846e-11 Iterations, force evaluations = 1108 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2439 | 0.2439 | 0.2439 | 0.0 | 62.99 Neigh | 0.06611 | 0.06611 | 0.06611 | 0.0 | 17.07 Comm | 0.022007 | 0.022007 | 0.022007 | 0.0 | 5.68 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.05 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.23 Other | | 0.05413 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 346 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2184443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2184443 -235.37024 -235.37024 -166.00513 -111.15293 -120.3247 -266.53775 -235.37024 0 2184500 -235.37288 -235.37288 -0.7315538 -1.3808718 -2.5325035 1.7187139 -235.37288 0 2184600 -235.37303 -235.37303 0.17786521 0.43367911 0.84684727 -0.74693075 -235.37303 0 2184700 -235.37308 -235.37308 -1.0870753 -0.90369889 0.95304378 -3.3105708 -235.37308 0 2184800 -235.37308 -235.37308 0.0052414194 -0.0099589634 0.0079764844 0.017706737 -235.37308 0 2184900 -235.37308 -235.37308 -0.0095284914 -0.014097035 -0.0029837337 -0.011504705 -235.37308 0 2185000 -235.37308 -235.37308 -0.0073049379 -0.022120142 0.00058963911 -0.00038431126 -235.37308 0 2185100 -235.37308 -235.37308 -0.00050933996 0.0002794914 -0.0013202006 -0.00048731064 -235.37308 0 2185200 -235.37308 -235.37308 -2.0071268e-05 -1.9810758e-05 -3.3778936e-05 -6.6241116e-06 -235.37308 0 2185300 -235.37308 -235.37308 -4.3355039e-07 -1.6594444e-06 -1.5282087e-06 1.887002e-06 -235.37308 0 2185400 -235.37308 -235.37308 4.7819245e-08 -1.318883e-07 1.5719275e-08 2.5962676e-07 -235.37308 0 2185500 -235.37308 -235.37308 -4.0102157e-10 -1.997982e-09 1.8130525e-09 -1.0181352e-09 -235.37308 0 2185516 -235.37308 -235.37308 2.7355241e-09 9.5583105e-09 1.2644512e-09 -2.6161893e-09 -235.37308 0 Loop time of 0.352637 on 1 procs for 1073 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.370239804 -235.373084418 -235.373084418 Force two-norm initial, final = 0.676571 2.25339e-11 Force max component initial, final = 0.570955 2.04633e-11 Final line search alpha, max atom move = 1 2.04633e-11 Iterations, force evaluations = 1073 2145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22901 | 0.22901 | 0.22901 | 0.0 | 64.94 Neigh | 0.052557 | 0.052557 | 0.052557 | 0.0 | 14.90 Comm | 0.019658 | 0.019658 | 0.019658 | 0.0 | 5.57 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.05 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.24 Other | | 0.05039 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 277 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2185516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2185516 -235.37448 -235.37448 -147.98871 -96.043884 -104.53116 -243.39108 -235.37448 0 2185600 -235.37673 -235.37673 -5.2174163 -6.1034213 -6.6659535 -2.882874 -235.37673 0 2185700 -235.37675 -235.37675 -2.0448319 -0.89481334 -0.069395693 -5.1702866 -235.37675 0 2185800 -235.37676 -235.37676 2.6932831 1.8556134 1.2581975 4.9660383 -235.37676 0 2185900 -235.37684 -235.37684 -6.3255359 -9.1507605 -11.230751 1.4049037 -235.37684 0 2186000 -235.3769 -235.3769 -0.28569766 -0.48495431 -0.60917407 0.2370354 -235.3769 0 2186100 -235.3769 -235.3769 -0.17634337 -1.0009765 -0.16807877 0.64002518 -235.3769 0 2186200 -235.3769 -235.3769 0.0096651138 0.0073051801 0.010252416 0.011437746 -235.3769 0 2186300 -235.3769 -235.3769 0.00065540736 0.014669588 0.00049081724 -0.013194183 -235.3769 0 2186400 -235.3769 -235.3769 0.0030590186 -0.012372723 0.017779607 0.0037701722 -235.3769 0 2186500 -235.3769 -235.3769 0.0010661118 -0.0005964067 0.0080037681 -0.0042090258 -235.3769 0 2186600 -235.3769 -235.3769 0.01011002 0.0023560435 0.010652647 0.017321371 -235.3769 0 2186700 -235.3769 -235.3769 0.000757883 0.0021854973 0.0017689625 -0.0016808108 -235.3769 0 2186800 -235.3769 -235.3769 -8.1300128e-05 -0.00020848953 -0.0002041875 0.00016877664 -235.3769 0 2186802 -235.3769 -235.3769 3.33082e-05 -0.00037071778 0.00091320073 -0.00044255836 -235.3769 0 Loop time of 0.527818 on 1 procs for 1286 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.374481809 -235.376904511 -235.376904511 Force two-norm initial, final = 0.609908 2.39733e-06 Force max component initial, final = 0.521169 1.95494e-06 Final line search alpha, max atom move = 1 1.95494e-06 Iterations, force evaluations = 1286 2571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29259 | 0.29259 | 0.29259 | 0.0 | 55.43 Neigh | 0.13646 | 0.13646 | 0.13646 | 0.0 | 25.85 Comm | 0.031933 | 0.031933 | 0.031933 | 0.0 | 6.05 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.04 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.21 Other | | 0.06547 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 663 Dangerous builds = 570 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2186802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2186802 -235.37059 -235.37059 -69.748155 -42.547534 -70.705864 -95.991067 -235.37059 0 2186900 -235.37081 -235.37081 0.07920892 0.017152273 0.64025577 -0.41978128 -235.37081 0 2187000 -235.37082 -235.37082 -0.29351844 -0.23817962 -0.3198092 -0.32256652 -235.37082 0 2187100 -235.37082 -235.37082 -0.016727496 -0.012268183 0.0090831118 -0.046997418 -235.37082 0 2187200 -235.37082 -235.37082 0.018833117 0.04539016 0.033025966 -0.021916776 -235.37082 0 2187300 -235.37082 -235.37082 0.0011235147 -0.0034050641 -0.0023044472 0.0090800553 -235.37082 0 2187345 -235.37082 -235.37082 -0.00036760519 -0.00064787277 0.0012746312 -0.001729574 -235.37082 0 Loop time of 0.199837 on 1 procs for 543 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.37058782 -235.370818484 -235.370818484 Force two-norm initial, final = 0.272066 6.15216e-06 Force max component initial, final = 0.205475 3.70216e-06 Final line search alpha, max atom move = 1 3.70216e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13028 | 0.13028 | 0.13028 | 0.0 | 65.19 Neigh | 0.028417 | 0.028417 | 0.028417 | 0.0 | 14.22 Comm | 0.010982 | 0.010982 | 0.010982 | 0.0 | 5.50 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.05 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.25 Other | | 0.02956 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 136 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2187345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2187345 -235.35029 -235.35029 26.841737 3.9186958 -9.7101829 86.316697 -235.35029 0 2187400 -235.35088 -235.35088 -3.7313314 -1.9945337 0.18632527 -9.3857858 -235.35088 0 2187500 -235.35092 -235.35092 3.3630557 2.0452468 0.48142693 7.5624935 -235.35092 0 2187600 -235.35094 -235.35094 -4.1741714 -4.7248715 -5.434333 -2.3633098 -235.35094 0 2187700 -235.35096 -235.35096 0.57047392 0.45114334 0.30292737 0.95735104 -235.35096 0 2187800 -235.35099 -235.35099 -0.054727462 -0.10708777 -0.11696944 0.059874824 -235.35099 0 2187900 -235.35099 -235.35099 0.23932531 -0.36479454 0.71755586 0.3652146 -235.35099 0 2188000 -235.35099 -235.35099 -0.028083256 -0.048056771 -0.03165301 -0.0045399886 -235.35099 0 2188100 -235.35099 -235.35099 0.01725207 0.034317548 0.065284824 -0.047846163 -235.35099 0 2188200 -235.35099 -235.35099 3.4382138e-05 0.0022461114 -0.0028898922 0.00074692718 -235.35099 0 2188235 -235.35099 -235.35099 0.00060788226 0.00083971472 0.00010794914 0.00087598292 -235.35099 0 Loop time of 0.380829 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.350288332 -235.350989837 -235.350989837 Force two-norm initial, final = 0.194585 3.65596e-06 Force max component initial, final = 0.184739 1.87449e-06 Final line search alpha, max atom move = 1 1.87449e-06 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19073 | 0.19073 | 0.19073 | 0.0 | 50.08 Neigh | 0.12261 | 0.12261 | 0.12261 | 0.0 | 32.19 Comm | 0.023866 | 0.023866 | 0.023866 | 0.0 | 6.27 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.04 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.18 Other | | 0.0428 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 646 Dangerous builds = 567 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2188235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2188235 -235.32228 -235.32228 176.29405 99.294707 109.16095 320.4265 -235.32228 0 2188300 -235.3274 -235.3274 -20.687473 -24.311918 -26.997307 -10.753194 -235.3274 0 2188400 -235.3276 -235.3276 -6.6460451 -3.3279733 -0.59413795 -16.016024 -235.3276 0 2188500 -235.32775 -235.32775 7.5179368 3.9573896 1.0956804 17.50074 -235.32775 0 2188600 -235.32822 -235.32822 -4.0825825 -2.9138802 -2.111352 -7.2225153 -235.32822 0 2188700 -235.32826 -235.32826 3.8220547 2.122812 0.9100749 8.4332772 -235.32826 0 2188800 -235.32828 -235.32828 -5.8612333 -6.8392555 -7.6049261 -3.1395184 -235.32828 0 2188900 -235.3283 -235.3283 -2.4740697 -1.1943186 -0.27237335 -5.955517 -235.3283 0 2189000 -235.32831 -235.32831 3.0311695 2.0161579 1.2908563 5.7864943 -235.32831 0 2189100 -235.32833 -235.32833 -4.3663242 -5.0606198 -5.6080251 -2.4303278 -235.32833 0 2189200 -235.32834 -235.32834 -1.7965446 -0.73778741 0.029025178 -4.6808716 -235.32834 0 2189300 -235.32835 -235.32835 2.7320066 1.8563602 1.2314368 5.1082227 -235.32835 0 2189400 -235.32836 -235.32836 -3.596199 -4.2270906 -4.721051 -1.8404553 -235.32836 0 2189500 -235.32837 -235.32837 -1.4435367 -0.48536179 0.20992335 -4.0551718 -235.32837 0 2189600 -235.32838 -235.32838 2.7225627 1.9650469 1.4282938 4.7743473 -235.32838 0 2189700 -235.32839 -235.32839 -3.0388493 -3.6322327 -4.0931778 -1.3911373 -235.32839 0 2189800 -235.3284 -235.3284 -1.1841975 -0.26308819 0.40583369 -3.6953381 -235.3284 0 2189900 -235.3284 -235.3284 2.5387978 1.8243496 1.3191794 4.4728644 -235.3284 0 2190000 -235.32841 -235.32841 -2.7445311 -3.3413863 -3.8015846 -1.0906223 -235.32841 0 2190100 -235.32859 -235.32859 -6.8561151 -3.7730477 -9.7053873 -7.0899103 -235.32859 0 2190200 -235.3286 -235.3286 -1.6832876 -1.2039231 0.050477924 -3.8964176 -235.3286 0 2190300 -235.32861 -235.32861 -0.13163168 -0.032036805 -0.17978334 -0.18307491 -235.32861 0 2190400 -235.32861 -235.32861 -0.061581291 0.0047982883 -0.11238136 -0.077160801 -235.32861 0 2190500 -235.32861 -235.32861 -0.034535223 -0.042045872 -0.064256385 0.0026965892 -235.32861 0 2190600 -235.32861 -235.32861 -0.021858579 -0.036912627 -0.034667698 0.0060045883 -235.32861 0 2190700 -235.32861 -235.32861 -0.048037378 -0.06501872 0.026763458 -0.10585687 -235.32861 0 2190800 -235.32861 -235.32861 0.033554584 0.037737679 0.044882744 0.018043329 -235.32861 0 2190827 -235.32861 -235.32861 -0.009591417 -0.011233232 -0.013835791 -0.0037052285 -235.32861 0 Loop time of 1.48672 on 1 procs for 2592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322280848 -235.328606074 -235.328606074 Force two-norm initial, final = 0.768186 4.26468e-05 Force max component initial, final = 0.685853 2.96265e-05 Final line search alpha, max atom move = 1 2.96265e-05 Iterations, force evaluations = 2592 5184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61396 | 0.61396 | 0.61396 | 0.0 | 41.30 Neigh | 0.63055 | 0.63055 | 0.63055 | 0.0 | 42.41 Comm | 0.099251 | 0.099251 | 0.099251 | 0.0 | 6.68 Output | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.04 Modify | 0.0023067 | 0.0023067 | 0.0023067 | 0.0 | 0.16 Other | | 0.1401 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 3067 Dangerous builds = 2735 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2190827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2190827 -235.30988 -235.30988 237.3966 133.1274 171.06282 407.99959 -235.30988 0 2190900 -235.31626 -235.31626 -13.334203 -12.251958 -11.968952 -15.781699 -235.31626 0 2191000 -235.31636 -235.31636 -5.7090548 -10.596644 -12.126595 5.5960747 -235.31636 0 2191100 -235.31644 -235.31644 4.4512929 6.656422 7.3493916 -0.65193478 -235.31644 0 2191200 -235.31651 -235.31651 -9.225345 -8.4567495 -8.2649758 -10.95431 -235.31651 0 2191300 -235.31656 -235.31656 -4.0519699 -7.5747485 -8.6551532 4.073992 -235.31656 0 2191400 -235.3166 -235.3166 3.3016882 4.988657 5.5091329 -0.59272517 -235.3166 0 2191500 -235.31664 -235.31664 -7.1207854 -6.5127395 -6.3636186 -8.4859981 -235.31664 0 2191600 -235.31667 -235.31667 -3.156217 -5.9285655 -6.7689052 3.2288195 -235.31667 0 2191700 -235.3167 -235.3167 2.6431051 4.0467625 4.4750846 -0.59253186 -235.3167 0 2191800 -235.31672 -235.31672 -5.7060456 -5.1657706 -5.0319335 -6.9204328 -235.31672 0 2191900 -235.31674 -235.31674 -2.2595589 -4.4255398 -5.0763053 2.7231683 -235.31674 0 2192000 -235.31676 -235.31676 2.2918826 3.5717802 3.9594948 -0.65562733 -235.31676 0 2192100 -235.31678 -235.31678 -4.7664004 -4.2455614 -4.1141901 -5.9394497 -235.31678 0 2192200 -235.3168 -235.3168 -1.9678558 -3.8147355 -4.3667959 2.2779641 -235.3168 0 2192300 -235.31681 -235.31681 2.3050468 3.3668778 3.6887249 -0.14046221 -235.31681 0 2192400 -235.31682 -235.31682 -4.1072772 -3.6105895 -3.4838943 -5.2273477 -235.31682 0 2192500 -235.31684 -235.31684 -1.8207754 -3.4767772 -3.9698883 1.9843392 -235.31684 0 2192600 -235.31685 -235.31685 2.3116829 3.2081759 3.4805227 0.24635016 -235.31685 0 2192700 -235.31686 -235.31686 -3.5056057 -3.0263739 -2.9026194 -4.5878237 -235.31686 0 2192800 -235.31687 -235.31687 -1.5601465 -3.067436 -3.5143113 1.9013079 -235.31687 0 2192900 -235.31688 -235.31688 2.4111142 3.1802645 3.4151785 0.63789967 -235.31688 0 2193000 -235.31689 -235.31689 -3.0281315 -2.5426352 -2.4153133 -4.126446 -235.31689 0 2193100 -235.3169 -235.3169 -1.3974262 -2.7638549 -3.1678166 1.7393929 -235.3169 0 2193200 -235.3169 -235.3169 2.6330756 3.2950506 3.4993007 1.1048755 -235.3169 0 2193300 -235.31691 -235.31691 -2.7972738 -2.2563835 -2.1122643 -4.0231735 -235.31691 0 2193400 -235.31692 -235.31692 -1.3433469 -2.5793713 -2.9443416 1.4936721 -235.31692 0 2193500 -235.31693 -235.31693 2.8368155 3.3806729 3.5512195 1.5785541 -235.31693 0 2193600 -235.31693 -235.31693 -2.6984382 -2.0707267 -1.9013114 -4.1232766 -235.31693 0 2193700 -235.31695 -235.31695 -1.9122234 -3.0584614 -3.3981674 0.71995854 -235.31695 0 2193800 -235.31703 -235.31703 -4.249311 2.1800259 4.0052048 -18.933164 -235.31703 0 2193900 -235.3171 -235.3171 -0.52956304 -1.5176769 -0.51208632 0.44107412 -235.3171 0 2194000 -235.3171 -235.3171 -0.074854454 -0.031776693 -0.22269459 0.029907924 -235.3171 0 2194100 -235.3171 -235.3171 -0.0010196493 0.0047118182 -0.0046529268 -0.0031178394 -235.3171 0 2194200 -235.3171 -235.3171 -0.0057422349 -0.0062425577 -0.0052115506 -0.0057725965 -235.3171 0 2194300 -235.3171 -235.3171 0.00088384343 0.00052730837 0.00089693777 0.0012272841 -235.3171 0 2194400 -235.3171 -235.3171 3.9647155e-05 0.00025094789 -3.893332e-05 -9.3073102e-05 -235.3171 0 2194462 -235.3171 -235.3171 8.5693682e-06 8.5002195e-06 9.3024545e-06 7.9054307e-06 -235.3171 0 Loop time of 2.18674 on 1 procs for 3635 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 = -235.309884216 -235.317101613 -235.317101613 Force two-norm initial, final = 1.00195 3.21729e-08 Force max component initial, final = 0.8738 1.99308e-08 Final line search alpha, max atom move = 1 1.99308e-08 Iterations, force evaluations = 3635 7268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87196 | 0.87196 | 0.87196 | 0.0 | 39.87 Neigh | 0.96468 | 0.96468 | 0.96468 | 0.0 | 44.11 Comm | 0.14858 | 0.14858 | 0.14858 | 0.0 | 6.79 Output | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.03 Modify | 0.0031738 | 0.0031738 | 0.0031738 | 0.0 | 0.15 Other | | 0.1977 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 4939 Dangerous builds = 4426 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2194462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2194462 -235.30258 -235.30258 177.67591 107.87673 133.785 291.36601 -235.30258 0 2194500 -235.30446 -235.30446 -4.1280981 -4.8480184 -8.8827412 1.3464652 -235.30446 0 2194600 -235.3045 -235.3045 2.8035792 4.4282881 4.7197569 -0.73730737 -235.3045 0 2194700 -235.30452 -235.30452 -5.7157799 -5.146929 -5.0457962 -6.9546144 -235.30452 0 2194800 -235.30454 -235.30454 -2.063811 -4.2090216 -4.5848238 2.6024125 -235.30454 0 2194900 -235.30456 -235.30456 2.3380344 3.547901 3.7603968 -0.29419453 -235.30456 0 2195000 -235.30458 -235.30458 -4.1063433 -3.5795655 -3.4877602 -5.2517041 -235.30458 0 2195100 -235.30459 -235.30459 -1.7591735 -3.4626172 -3.7583165 1.9434131 -235.30459 0 2195200 -235.3046 -235.3046 2.4132413 3.2665014 3.4150844 0.55813811 -235.3046 0 2195300 -235.30461 -235.30461 -3.0238435 -2.5020415 -2.4118632 -4.1576259 -235.30461 0 2195400 -235.30461 -235.30461 -1.3844243 -2.7737123 -3.0134897 1.6339291 -235.30461 0 2195500 -235.30462 -235.30462 2.8262377 3.4279989 3.5323549 1.5183592 -235.30462 0 2195600 -235.30472 -235.30472 -13.263808 -15.586551 -15.978505 -8.2263688 -235.30472 0 2195700 -235.30473 -235.30473 0.51849185 0.30599324 1.8107364 -0.56125414 -235.30473 0 2195800 -235.30474 -235.30474 -0.063192587 -0.34098516 0.1068783 0.044529101 -235.30474 0 2195900 -235.30474 -235.30474 0.068167543 0.077111928 0.07264601 0.054744691 -235.30474 0 2196000 -235.30474 -235.30474 -0.0097317525 -0.004241589 -0.027081193 0.002127525 -235.30474 0 2196100 -235.30474 -235.30474 -0.046950362 -0.054391915 -0.0059127864 -0.080546385 -235.30474 0 2196200 -235.30474 -235.30474 -0.032213906 -0.019908434 -0.054937523 -0.02179576 -235.30474 0 2196300 -235.30474 -235.30474 -0.02960517 -0.0078858397 -0.064307923 -0.016621747 -235.30474 0 2196400 -235.30474 -235.30474 -0.0035751645 0.00067521274 -0.0063612434 -0.0050394628 -235.30474 0 2196500 -235.30474 -235.30474 -0.0034484038 -0.0056868454 0.0013455158 -0.0060038818 -235.30474 0 2196600 -235.30474 -235.30474 -0.0036743911 0.014491621 -0.0044662775 -0.021048516 -235.30474 0 2196700 -235.30474 -235.30474 -0.00090218763 -0.0014200855 -0.00019799758 -0.0010884798 -235.30474 0 2196800 -235.30474 -235.30474 -0.0020960438 -0.0018898808 -0.0022485747 -0.0021496758 -235.30474 0 2196900 -235.30474 -235.30474 -0.00036896869 -0.00014303915 -0.00065373302 -0.0003101339 -235.30474 0 2197000 -235.30474 -235.30474 0.00012888367 0.00020036142 7.2608615e-05 0.00011368098 -235.30474 0 2197017 -235.30474 -235.30474 -2.4982297e-06 1.8867759e-06 -8.627116e-06 -7.5434897e-07 -235.30474 0 Loop time of 1.14906 on 1 procs for 2555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.302577415 -235.304735906 -235.304735906 Force two-norm initial, final = 0.730356 2.08706e-08 Force max component initial, final = 0.62436 1.84909e-08 Final line search alpha, max atom move = 1 1.84909e-08 Iterations, force evaluations = 2555 5108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57799 | 0.57799 | 0.57799 | 0.0 | 50.30 Neigh | 0.36671 | 0.36671 | 0.36671 | 0.0 | 31.91 Comm | 0.072533 | 0.072533 | 0.072533 | 0.0 | 6.31 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.04 Modify | 0.0021896 | 0.0021896 | 0.0021896 | 0.0 | 0.19 Other | | 0.1292 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1879 Dangerous builds = 1666 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2197017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2197017 -235.28387 -235.28387 175.74057 102.66286 143.20978 281.34909 -235.28387 0 2197100 -235.28535 -235.28535 2.3716993 4.076262 4.0824974 -1.0436615 -235.28535 0 2197200 -235.28537 -235.28537 -4.6255985 -4.0437163 -4.000362 -5.8327171 -235.28537 0 2197300 -235.28538 -235.28538 -1.8367132 -3.7493094 -3.8095653 2.0487352 -235.28538 0 2197400 -235.28548 -235.28548 -1.6293133 -2.4299887 -2.5143299 0.056378723 -235.28548 0 2197500 -235.28552 -235.28552 -1.1895753 0.053550537 0.56371294 -4.1859893 -235.28552 0 2197600 -235.28552 -235.28552 -0.48748934 -0.72041683 -0.72758892 -0.014462276 -235.28552 0 2197700 -235.28552 -235.28552 -0.13885843 -0.039906175 -0.2704081 -0.10626101 -235.28552 0 2197800 -235.28552 -235.28552 -0.087184947 -0.090147337 -0.1517581 -0.0196494 -235.28552 0 2197900 -235.28552 -235.28552 -0.018919914 -0.0083230237 -0.047067812 -0.0013689051 -235.28552 0 2198000 -235.28552 -235.28552 -0.036105278 -0.028617259 -0.016308344 -0.06339023 -235.28552 0 2198100 -235.28552 -235.28552 0.095751532 0.090653051 0.10253591 0.09406564 -235.28552 0 2198200 -235.28552 -235.28552 0.00067284027 0.001120421 -0.0015319458 0.0024300456 -235.28552 0 2198300 -235.28552 -235.28552 0.0015697509 0.0017587113 0.0019346775 0.0010158641 -235.28552 0 2198400 -235.28552 -235.28552 0.0027170607 0.0029273305 0.0023511417 0.0028727098 -235.28552 0 2198462 -235.28552 -235.28552 -1.3385747e-05 -0.00045931623 0.0007348722 -0.00031571321 -235.28552 0 Loop time of 0.569545 on 1 procs for 1445 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.283873469 -235.285521253 -235.285521253 Force two-norm initial, final = 0.71604 2.02726e-06 Force max component initial, final = 0.60309 1.57543e-06 Final line search alpha, max atom move = 1 1.57543e-06 Iterations, force evaluations = 1445 2889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3263 | 0.3263 | 0.3263 | 0.0 | 57.29 Neigh | 0.13515 | 0.13515 | 0.13515 | 0.0 | 23.73 Comm | 0.033683 | 0.033683 | 0.033683 | 0.0 | 5.91 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.05 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.21 Other | | 0.07298 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 684 Dangerous builds = 591 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2198462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2198462 -235.25683 -235.25683 178.50539 97.115267 145.21869 293.18221 -235.25683 0 2198500 -235.25844 -235.25844 4.3865944 12.183852 13.947855 -12.971924 -235.25844 0 2198600 -235.25851 -235.25851 -3.7811068 -3.1899576 -3.2248973 -4.9284656 -235.25851 0 2198700 -235.25851 -235.25851 -1.3436575 -2.7837034 -2.6169945 1.3697255 -235.25851 0 2198800 -235.25857 -235.25857 3.2413486 4.1845043 3.7220762 1.8174653 -235.25857 0 2198900 -235.2586 -235.2586 -1.1573773 2.5670269 -4.5561153 -1.4830435 -235.2586 0 2199000 -235.2586 -235.2586 -0.55267578 -0.49115724 0.46308403 -1.6299541 -235.2586 0 2199100 -235.2586 -235.2586 1.1717379 1.029589 1.2637262 1.2218983 -235.2586 0 2199200 -235.2586 -235.2586 -0.0012616678 -0.013237844 -0.001199922 0.010652763 -235.2586 0 2199212 -235.2586 -235.2586 -0.0015977039 0.0010666687 -0.0091508479 0.0032910676 -235.2586 0 Loop time of 0.331867 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.256834109 -235.258603595 -235.258603595 Force two-norm initial, final = 0.736702 2.12937e-05 Force max component initial, final = 0.62864 1.96233e-05 Final line search alpha, max atom move = 1 1.96233e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16009 | 0.16009 | 0.16009 | 0.0 | 48.24 Neigh | 0.11411 | 0.11411 | 0.11411 | 0.0 | 34.38 Comm | 0.021135 | 0.021135 | 0.021135 | 0.0 | 6.37 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.05 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.18 Other | | 0.03577 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 595 Dangerous builds = 509 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2199212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2199212 -235.2253 -235.2253 193.34218 101.60629 145.67553 332.74472 -235.2253 0 2199300 -235.22768 -235.22768 -4.0278035 -5.1001276 -4.8259419 -2.1573411 -235.22768 0 2199400 -235.22769 -235.22769 -1.5161942 0.055978574 -0.29983298 -4.3047283 -235.22769 0 2199500 -235.2277 -235.2277 2.7087519 1.4906835 1.7587663 4.8768058 -235.2277 0 2199600 -235.22771 -235.22771 -2.8425836 -3.7730915 -3.5404977 -1.2141616 -235.22771 0 2199700 -235.22772 -235.22772 -0.98594945 0.49921452 0.16062176 -3.6176846 -235.22772 0 2199800 -235.22773 -235.22773 2.2287791 1.1031144 1.3522621 4.2309607 -235.22773 0 2199900 -235.22773 -235.22773 -2.0257819 -2.8028915 -2.6106828 -0.66377143 -235.22773 0 2200000 -235.22782 -235.22782 -2.1195254 -1.4418546 -2.8305834 -2.0861383 -235.22782 0 2200100 -235.22784 -235.22784 0.13468824 -0.23905034 0.49115135 0.1519637 -235.22784 0 2200200 -235.22784 -235.22784 0.10044075 0.10148395 0.10012045 0.099717843 -235.22784 0 2200300 -235.22784 -235.22784 -0.0078767913 -0.02981056 -0.0039547441 0.01013493 -235.22784 0 2200400 -235.22784 -235.22784 0.00068972213 0.0012117506 0.005478818 -0.0046214023 -235.22784 0 2200409 -235.22784 -235.22784 -0.0097060424 -0.012362554 -0.0064555268 -0.010300047 -235.22784 0 Loop time of 0.628343 on 1 procs for 1197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.225303725 -235.227839856 -235.227839856 Force two-norm initial, final = 0.815637 3.726e-05 Force max component initial, final = 0.713679 2.65303e-05 Final line search alpha, max atom move = 1 2.65303e-05 Iterations, force evaluations = 1197 2393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27508 | 0.27508 | 0.27508 | 0.0 | 43.78 Neigh | 0.24806 | 0.24806 | 0.24806 | 0.0 | 39.48 Comm | 0.041319 | 0.041319 | 0.041319 | 0.0 | 6.58 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.16 Other | | 0.06269 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5862 Ave neighs/atom = 50.5345 Neighbor list builds = 1232 Dangerous builds = 1082 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2200409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2200409 -235.23812 -235.23812 -86.496004 -62.647535 -40.10372 -156.73676 -235.23812 0 2200500 -235.23875 -235.23875 -1.7676826 -3.8791936 -3.4449229 2.0210688 -235.23875 0 2200600 -235.23876 -235.23876 2.5116335 3.489121 3.2650715 0.78070788 -235.23876 0 2200700 -235.23877 -235.23877 -2.7323431 -2.0098596 -2.1284035 -4.0587664 -235.23877 0 2200800 -235.23881 -235.23881 -29.495419 -27.95506 -30.364067 -30.167129 -235.23881 0 2200900 -235.23883 -235.23883 2.0368147 3.8470825 0.59762777 1.6657337 -235.23883 0 2201000 -235.23883 -235.23883 -1.3290692 -0.62745913 -1.7697538 -1.5899948 -235.23883 0 2201100 -235.23883 -235.23883 -0.091170865 -0.017948746 -0.20196596 -0.05359789 -235.23883 0 2201148 -235.23883 -235.23883 -0.006030819 -0.0069936402 -0.004076393 -0.0070224236 -235.23883 0 Loop time of 0.356589 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.238115668 -235.238828989 -235.238828989 Force two-norm initial, final = 0.375819 2.65792e-05 Force max component initial, final = 0.33628 1.50682e-05 Final line search alpha, max atom move = 1 1.50682e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1702 | 0.1702 | 0.1702 | 0.0 | 47.73 Neigh | 0.12379 | 0.12379 | 0.12379 | 0.0 | 34.72 Comm | 0.023137 | 0.023137 | 0.023137 | 0.0 | 6.49 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.17 Other | | 0.03872 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 620 Dangerous builds = 540 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2201148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2201148 -235.20738 -235.20738 196.34161 127.12998 123.70234 338.19251 -235.20738 0 2201200 -235.21029 -235.21029 -5.1777381 -0.95677118 -2.0548071 -12.521636 -235.21029 0 2201300 -235.21035 -235.21035 4.5806795 1.4557816 2.2779934 10.008264 -235.21035 0 2201400 -235.21038 -235.21038 -6.7413888 -8.7113942 -8.11003 -3.4027421 -235.21038 0 2201500 -235.2104 -235.2104 -0.46874749 1.364183 0.86256984 -3.6329953 -235.2104 0 2201600 -235.21052 -235.21052 -1.7975317 -4.0231475 -3.3808306 2.0113829 -235.21052 0 2201700 -235.21053 -235.21053 2.7827228 3.5985942 3.3467591 1.4028152 -235.21053 0 2201800 -235.21054 -235.21054 -2.4280265 -1.6071901 -1.8185997 -3.8582898 -235.21054 0 2201900 -235.21061 -235.21061 -12.255727 -12.827459 -12.571436 -11.368287 -235.21061 0 2202000 -235.21064 -235.21064 -0.18844979 -0.030621289 -0.28874162 -0.24598646 -235.21064 0 2202100 -235.21064 -235.21064 -0.16567165 -0.38510113 -0.064684582 -0.047229226 -235.21064 0 2202200 -235.21064 -235.21064 0.066959643 -0.39766227 0.2634298 0.3351114 -235.21064 0 2202300 -235.21064 -235.21064 3.2865158e-05 -0.00053608677 0.0001422126 0.00049246964 -235.21064 0 2202338 -235.21064 -235.21064 -3.7005348e-06 -1.4437448e-05 2.5206237e-06 8.1522039e-07 -235.21064 0 Loop time of 0.615624 on 1 procs for 1190 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207384317 -235.210639644 -235.210639644 Force two-norm initial, final = 0.826395 4.15742e-08 Force max component initial, final = 0.725481 3.09852e-08 Final line search alpha, max atom move = 1 3.09852e-08 Iterations, force evaluations = 1190 2379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26424 | 0.26424 | 0.26424 | 0.0 | 42.92 Neigh | 0.24931 | 0.24931 | 0.24931 | 0.0 | 40.50 Comm | 0.040548 | 0.040548 | 0.040548 | 0.0 | 6.59 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.04 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.15 Other | | 0.06038 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1238 Dangerous builds = 1100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2202338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2202338 -235.19032 -235.19032 244.1581 194.98369 132.4043 405.08631 -235.19032 0 2202400 -235.19493 -235.19493 8.866423 14.18251 12.851692 -0.43493382 -235.19493 0 2202500 -235.19513 -235.19513 -14.90739 -13.316529 -13.651997 -17.753644 -235.19513 0 2202600 -235.19525 -235.19525 -6.004192 -12.88525 -11.194994 6.0676679 -235.19525 0 2202700 -235.19556 -235.19556 5.2987114 5.7687243 5.6403332 4.4870767 -235.19556 0 2202800 -235.1956 -235.1956 -4.8694845 -4.1978077 -4.3417136 -6.0689322 -235.1956 0 2202900 -235.19561 -235.19561 -1.9045365 -4.2664399 -3.697921 2.2507512 -235.19561 0 2203000 -235.19562 -235.19562 2.4138829 3.6388552 3.3388019 0.26399166 -235.19562 0 2203100 -235.19578 -235.19578 2.7182195 -6.7435491 -4.647216 19.545424 -235.19578 0 2203200 -235.19583 -235.19583 0.92302428 1.1615394 2.1153454 -0.50781199 -235.19583 0 2203300 -235.19584 -235.19584 0.11031245 -0.21261717 0.29808971 0.24546483 -235.19584 0 2203400 -235.19584 -235.19584 0.0060990019 0.10938784 -0.04300684 -0.048083998 -235.19584 0 2203500 -235.19584 -235.19584 0.096607029 0.11268007 0.10367314 0.073467874 -235.19584 0 2203600 -235.19584 -235.19584 0.020098589 0.00543993 0.0068017425 0.048054094 -235.19584 0 2203700 -235.19584 -235.19584 -0.0026401826 0.003925253 0.00013467523 -0.011980476 -235.19584 0 2203800 -235.19584 -235.19584 0.00094244256 0.0011415226 0.00073426567 0.00095153944 -235.19584 0 2203811 -235.19584 -235.19584 -0.00038763275 -0.00058847593 -0.0019340881 0.0013596658 -235.19584 0 Loop time of 0.730938 on 1 procs for 1473 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 = -235.190318004 -235.195837189 -235.195837189 Force two-norm initial, final = 1.0157 5.24211e-06 Force max component initial, final = 0.869303 4.15399e-06 Final line search alpha, max atom move = 1 4.15399e-06 Iterations, force evaluations = 1473 2945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32779 | 0.32779 | 0.32779 | 0.0 | 44.84 Neigh | 0.27992 | 0.27992 | 0.27992 | 0.0 | 38.30 Comm | 0.047344 | 0.047344 | 0.047344 | 0.0 | 6.48 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.04 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.17 Other | | 0.0744 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1328 Dangerous builds = 1171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2203811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2203811 -235.19246 -235.19246 186.92484 155.64937 111.22092 293.90423 -235.19246 0 2203900 -235.1942 -235.1942 -11.349463 -14.270182 -13.918443 -5.859764 -235.1942 0 2204000 -235.19426 -235.19426 -4.242181 -1.2114076 -1.4718263 -10.043309 -235.19426 0 2204100 -235.1943 -235.1943 4.5320182 2.2273297 2.4260924 8.9426326 -235.1943 0 2204200 -235.19434 -235.19434 1.9219177 3.6189034 3.4479488 -1.3010989 -235.19434 0 2204300 -235.19435 -235.19435 -4.4515986 -3.8548366 -3.8842933 -5.6156658 -235.19435 0 2204400 -235.19437 -235.19437 -1.8174706 -3.8607182 -3.6515542 2.0598605 -235.19437 0 2204500 -235.19438 -235.19438 2.5092327 3.4767277 3.3703906 0.6805798 -235.19438 0 2204600 -235.19448 -235.19448 -1.6584627 -1.3239441 -4.5604683 0.90902442 -235.19448 0 2204700 -235.19449 -235.19449 -0.87935499 -3.1401427 -0.36963666 0.87171439 -235.19449 0 2204800 -235.19449 -235.19449 -0.087069786 0.11716932 -0.2503083 -0.12807038 -235.19449 0 2204900 -235.19449 -235.19449 -0.0062998568 0.0213048 -0.026040884 -0.014163487 -235.19449 0 2205000 -235.19449 -235.19449 -0.0070478936 -0.0067185056 -0.0081799647 -0.0062452106 -235.19449 0 2205100 -235.19449 -235.19449 -0.021995641 -0.03100313 -0.016166532 -0.018817259 -235.19449 0 2205200 -235.19449 -235.19449 -0.024381553 -0.0065088597 -0.033705218 -0.03293058 -235.19449 0 2205300 -235.19449 -235.19449 0.00011311085 4.4142953e-05 0.00011969303 0.00017549658 -235.19449 0 2205400 -235.19449 -235.19449 -2.1637189e-05 -3.0906673e-05 2.0607006e-06 -3.6065594e-05 -235.19449 0 2205500 -235.19449 -235.19449 1.577364e-08 3.0126881e-07 -5.4151737e-07 2.8756948e-07 -235.19449 0 2205536 -235.19449 -235.19449 -2.7636273e-09 -1.4624767e-08 3.8319903e-09 2.5018947e-09 -235.19449 0 Loop time of 0.812891 on 1 procs for 1725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192456241 -235.194488451 -235.194488451 Force two-norm initial, final = 0.758924 3.61913e-11 Force max component initial, final = 0.630995 3.14036e-11 Final line search alpha, max atom move = 1 3.14036e-11 Iterations, force evaluations = 1725 3450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39882 | 0.39882 | 0.39882 | 0.0 | 49.06 Neigh | 0.26969 | 0.26969 | 0.26969 | 0.0 | 33.18 Comm | 0.050646 | 0.050646 | 0.050646 | 0.0 | 6.23 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.04 Modify | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 0.19 Other | | 0.09189 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1272 Dangerous builds = 1127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2205536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2205536 -235.19407 -235.19407 99.708069 74.705527 74.010549 150.40813 -235.19407 0 2205600 -235.19445 -235.19445 7.735104 4.7764113 4.9706936 13.458207 -235.19445 0 2205700 -235.19446 -235.19446 1.0584103 1.9132448 0.36643792 0.89554837 -235.19446 0 2205800 -235.19447 -235.19447 -0.085087673 -0.097528779 -0.13336248 -0.024371757 -235.19447 0 2205900 -235.19447 -235.19447 -0.0021652287 -0.0068125683 -0.0011296574 0.0014465398 -235.19447 0 2206000 -235.19447 -235.19447 0.00085555894 0.0062579993 -0.0030752242 -0.00061609824 -235.19447 0 2206100 -235.19447 -235.19447 -0.0049641641 6.2738129e-05 -0.0070973012 -0.0078579292 -235.19447 0 2206104 -235.19447 -235.19447 -0.0011462824 -0.00082973664 0.00080009047 -0.0034092009 -235.19447 0 Loop time of 0.202608 on 1 procs for 568 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194070805 -235.194466611 -235.194466611 Force two-norm initial, final = 0.396129 7.85591e-06 Force max component initial, final = 0.323004 7.32111e-06 Final line search alpha, max atom move = 1 7.32111e-06 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13531 | 0.13531 | 0.13531 | 0.0 | 66.79 Neigh | 0.024924 | 0.024924 | 0.024924 | 0.0 | 12.30 Comm | 0.010813 | 0.010813 | 0.010813 | 0.0 | 5.34 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.05 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.26 Other | | 0.03092 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 123 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2206104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2206104 -235.19405 -235.19405 62.482891 45.758855 45.779494 95.910323 -235.19405 0 2206200 -235.19421 -235.19421 1.2100204 -0.66916485 -0.25253846 4.5517644 -235.19421 0 2206300 -235.19421 -235.19421 -0.0085287129 0.10870298 -0.29614135 0.16185224 -235.19421 0 2206400 -235.19421 -235.19421 -0.011686284 0.0087529434 -0.032978772 -0.010833023 -235.19421 0 2206500 -235.19421 -235.19421 -0.043380057 -0.061777983 -0.069437543 0.0010753552 -235.19421 0 2206600 -235.19421 -235.19421 -0.022132963 -0.036429343 -0.018229554 -0.011739992 -235.19421 0 2206700 -235.19421 -235.19421 -0.022835663 -0.018149101 -0.0070460092 -0.04331188 -235.19421 0 2206794 -235.19421 -235.19421 -0.0054538861 -0.0052417895 -0.00065633347 -0.010463535 -235.19421 0 Loop time of 0.20403 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194049664 -235.194213793 -235.194213793 Force two-norm initial, final = 0.249904 3.61718e-05 Force max component initial, final = 0.205996 2.2473e-05 Final line search alpha, max atom move = 1 2.2473e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13964 | 0.13964 | 0.13964 | 0.0 | 68.44 Neigh | 0.022355 | 0.022355 | 0.022355 | 0.0 | 10.96 Comm | 0.010923 | 0.010923 | 0.010923 | 0.0 | 5.35 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.05 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.26 Other | | 0.03049 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 114 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2206794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2206794 -235.19405 -235.19405 28.791378 21.158112 21.148502 44.067519 -235.19405 0 2206800 -235.19407 -235.19407 14.701933 21.457082 25.460338 -2.811619 -235.19407 0 2206900 -235.19409 -235.19409 0.17323262 0.49727587 0.48700759 -0.46458558 -235.19409 0 2207000 -235.19409 -235.19409 0.014737535 0.039405038 0.010851019 -0.0060434537 -235.19409 0 2207100 -235.19409 -235.19409 -0.014754909 -0.00083542012 -0.057133304 0.013703996 -235.19409 0 2207200 -235.19409 -235.19409 -0.013772375 -0.014329677 -0.011521679 -0.015465768 -235.19409 0 2207300 -235.19409 -235.19409 3.555706e-05 7.7304221e-05 -0.00010768262 0.00013704958 -235.19409 0 2207400 -235.19409 -235.19409 -1.6146718e-08 1.2989926e-07 5.2519881e-07 -7.0353823e-07 -235.19409 0 2207467 -235.19409 -235.19409 1.3809751e-09 -1.2537038e-09 -3.3881865e-10 5.7354477e-09 -235.19409 0 Loop time of 0.199789 on 1 procs for 673 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 = -235.194054326 -235.194088885 -235.194088885 Force two-norm initial, final = 0.115052 2.60588e-11 Force max component initial, final = 0.094656 1.23195e-11 Final line search alpha, max atom move = 1 1.23195e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14643 | 0.14643 | 0.14643 | 0.0 | 73.29 Neigh | 0.0092378 | 0.0092378 | 0.0092378 | 0.0 | 4.62 Comm | 0.010299 | 0.010299 | 0.010299 | 0.0 | 5.15 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.06 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.27 Other | | 0.03316 | | | 16.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2207467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2207467 -235.19411 -235.19411 -6.2782428 -4.6256477 -4.6172864 -9.5917943 -235.19411 0 2207500 -235.19412 -235.19412 -0.41512072 -0.46358045 -0.51740605 -0.26437566 -235.19412 0 2207600 -235.19412 -235.19412 -0.037397921 -0.040738258 -0.024710326 -0.046745179 -235.19412 0 2207700 -235.19412 -235.19412 -0.00022957427 -0.0036769797 0.0030382579 -5.0000935e-05 -235.19412 0 2207800 -235.19412 -235.19412 -0.00054759085 0.00074143379 0.0023790221 -0.0047632284 -235.19412 0 2207900 -235.19412 -235.19412 -0.00033632297 -0.0001544437 -0.00061442032 -0.0002401049 -235.19412 0 2208000 -235.19412 -235.19412 -2.7454007e-07 -7.2214821e-07 -2.4431891e-06 2.3417171e-06 -235.19412 0 2208050 -235.19412 -235.19412 -4.0308356e-08 1.2411096e-06 -9.2118058e-08 -1.2699166e-06 -235.19412 0 Loop time of 0.159249 on 1 procs for 583 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194114855 -235.194116499 -235.194116499 Force two-norm initial, final = 0.0250713 3.85835e-09 Force max component initial, final = 0.0206037 2.72786e-09 Final line search alpha, max atom move = 1 2.72786e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12261 | 0.12261 | 0.12261 | 0.0 | 76.99 Neigh | 0.0017381 | 0.0017381 | 0.0017381 | 0.0 | 1.09 Comm | 0.0078177 | 0.0078177 | 0.0078177 | 0.0 | 4.91 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.07 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.29 Other | | 0.02651 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2208050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2208050 -235.19422 -235.19422 -40.887646 -30.259372 -30.077365 -62.326202 -235.19422 0 2208100 -235.19429 -235.19429 -0.70232949 0.97749556 0.38728851 -3.4717725 -235.19429 0 2208200 -235.19429 -235.19429 0.12112266 0.21712463 0.030602137 0.11564121 -235.19429 0 2208300 -235.19429 -235.19429 0.018431346 0.00599693 0.017415024 0.031882084 -235.19429 0 2208400 -235.19429 -235.19429 0.012922239 0.018229545 -0.00079409239 0.021331266 -235.19429 0 2208500 -235.19429 -235.19429 0.0060340081 0.0077171047 0.0056799689 0.0047049507 -235.19429 0 2208600 -235.19429 -235.19429 0.0031424213 0.0017653584 0.0033067922 0.0043551133 -235.19429 0 2208700 -235.19429 -235.19429 0.00078622263 0.001371968 0.00050577325 0.00048092669 -235.19429 0 2208714 -235.19429 -235.19429 0.00013689664 0.00015438128 0.0002531195 3.1891383e-06 -235.19429 0 Loop time of 0.194992 on 1 procs for 664 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194223102 -235.194293334 -235.194293334 Force two-norm initial, final = 0.163135 8.55349e-07 Force max component initial, final = 0.133879 5.43679e-07 Final line search alpha, max atom move = 1 5.43679e-07 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14209 | 0.14209 | 0.14209 | 0.0 | 72.87 Neigh | 0.011709 | 0.011709 | 0.011709 | 0.0 | 6.01 Comm | 0.0099421 | 0.0099421 | 0.0099421 | 0.0 | 5.10 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.05 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.26 Other | | 0.03063 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 56 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2208714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2208714 -235.1943 -235.1943 -72.651142 -53.959488 -53.569011 -110.42492 -235.1943 0 2208800 -235.19448 -235.19448 3.8397313 2.8944205 2.9670005 5.6577728 -235.19448 0 2208900 -235.19451 -235.19451 1.4601673 2.2199211 -0.11382467 2.2744054 -235.19451 0 2209000 -235.19452 -235.19452 -0.064535913 -0.0094576279 0.10555405 -0.28970416 -235.19452 0 2209100 -235.19452 -235.19452 -0.10314546 -0.050864197 -0.15675105 -0.10182113 -235.19452 0 2209200 -235.19452 -235.19452 -0.0059752877 -0.010341122 -0.003736998 -0.0038477434 -235.19452 0 2209300 -235.19452 -235.19452 -0.0018256569 -0.0041860234 -0.00059750669 -0.00069344067 -235.19452 0 2209400 -235.19452 -235.19452 -0.00020399057 -0.00071910815 0.00028351794 -0.00017638149 -235.19452 0 2209421 -235.19452 -235.19452 1.6771093e-05 1.6708179e-05 1.8015444e-05 1.5589655e-05 -235.19452 0 Loop time of 0.261043 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 = -235.194297717 -235.19451647 -235.19451647 Force two-norm initial, final = 0.289445 1.66467e-07 Force max component initial, final = 0.237184 4.67351e-08 Final line search alpha, max atom move = 0.5 2.33675e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16267 | 0.16267 | 0.16267 | 0.0 | 62.31 Neigh | 0.047158 | 0.047158 | 0.047158 | 0.0 | 18.07 Comm | 0.014677 | 0.014677 | 0.014677 | 0.0 | 5.62 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.05 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.22 Other | | 0.03586 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 240 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2209421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2209421 -235.19393 -235.19393 -110.18458 -84.734495 -82.356845 -163.46241 -235.19393 0 2209500 -235.19441 -235.19441 0.91023487 1.148153 1.0975214 0.48503017 -235.19441 0 2209600 -235.19443 -235.19443 -0.21653601 -0.28483486 -0.17507908 -0.18969411 -235.19443 0 2209700 -235.19443 -235.19443 -0.18994692 -0.068698352 -0.43169014 -0.069452281 -235.19443 0 2209800 -235.19443 -235.19443 0.065860974 0.058714034 0.064014554 0.074854334 -235.19443 0 2209900 -235.19443 -235.19443 -0.035080305 -0.057715546 -0.045765689 -0.0017596796 -235.19443 0 2210000 -235.19443 -235.19443 0.0098008747 0.0024011769 0.01033327 0.016668177 -235.19443 0 2210100 -235.19443 -235.19443 4.0792595e-05 0.00013978369 0.00049002367 -0.00050742958 -235.19443 0 2210150 -235.19443 -235.19443 6.8849284e-07 5.2907118e-06 -3.5907231e-07 -2.8661609e-06 -235.19443 0 Loop time of 0.25312 on 1 procs for 729 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193931116 -235.194428066 -235.194428066 Force two-norm initial, final = 0.43521 1.80179e-07 Force max component initial, final = 0.351071 3.25224e-08 Final line search alpha, max atom move = 0.5 1.62612e-08 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16823 | 0.16823 | 0.16823 | 0.0 | 66.46 Neigh | 0.03278 | 0.03278 | 0.03278 | 0.0 | 12.95 Comm | 0.013805 | 0.013805 | 0.013805 | 0.0 | 5.45 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.05 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.25 Other | | 0.03756 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 150 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2210150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2210150 -235.19593 -235.19593 -198.35309 -168.56488 -115.96826 -310.52614 -235.19593 0 2210200 -235.19825 -235.19825 15.910861 22.471299 20.610328 4.6509558 -235.19825 0 2210300 -235.19851 -235.19851 -15.947157 -13.740627 -14.259937 -19.840908 -235.19851 0 2210400 -235.19864 -235.19864 -5.1152457 -11.759096 -9.8796015 6.2929598 -235.19864 0 2210500 -235.19872 -235.19872 4.2825942 7.3881034 6.49657 -1.0368909 -235.19872 0 2210600 -235.19878 -235.19878 -7.7529846 -6.7285631 -6.9776023 -9.5527886 -235.19878 0 2210700 -235.19882 -235.19882 -2.9687915 -6.7152425 -5.6514672 3.4603353 -235.19882 0 2210800 -235.19884 -235.19884 2.649776 4.5433778 3.9993184 -0.59336817 -235.19884 0 2210900 -235.19901 -235.19901 -9.149128 -14.535788 -3.3960607 -9.5155357 -235.19901 0 2211000 -235.19907 -235.19907 -1.534673 -3.9104049 0.27044662 -0.96406077 -235.19907 0 2211100 -235.19908 -235.19908 2.448984 0.7287017 2.1155275 4.5027226 -235.19908 0 2211200 -235.19908 -235.19908 0.21559662 0.11187278 0.10303446 0.43188261 -235.19908 0 2211300 -235.19908 -235.19908 -0.050638772 -0.022934095 -0.064745907 -0.064236313 -235.19908 0 2211400 -235.19908 -235.19908 -0.021786978 -0.053265914 0.037000814 -0.049095834 -235.19908 0 2211452 -235.19908 -235.19908 -0.022607883 -0.037189749 -0.0398004 0.0091664998 -235.19908 0 Loop time of 0.694432 on 1 procs for 1302 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 = -235.195932897 -235.199078414 -235.199078414 Force two-norm initial, final = 0.804736 0.000120505 Force max component initial, final = 0.666816 8.54071e-05 Final line search alpha, max atom move = 1 8.54071e-05 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31023 | 0.31023 | 0.31023 | 0.0 | 44.67 Neigh | 0.26748 | 0.26748 | 0.26748 | 0.0 | 38.52 Comm | 0.045298 | 0.045298 | 0.045298 | 0.0 | 6.52 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.04 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.17 Other | | 0.06997 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1310 Dangerous builds = 1155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2211452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2211452 -235.2147 -235.2147 -234.50019 -179.74466 -135.3718 -388.38412 -235.2147 0 2211500 -235.21938 -235.21938 -3.2756706 11.991509 8.4218761 -30.240397 -235.21938 0 2211600 -235.21942 -235.21942 4.4959258 1.9765558 2.599533 8.9116886 -235.21942 0 2211700 -235.21945 -235.21945 -6.5795766 -8.4844915 -7.922828 -3.3314103 -235.21945 0 2211800 -235.21948 -235.21948 -3.025546 -0.6699613 -1.2662655 -7.1404111 -235.21948 0 2211900 -235.21966 -235.21966 -2.2510563 -3.7750558 -3.3497977 0.37168469 -235.21966 0 2212000 -235.21977 -235.21977 -0.25298852 -0.47722619 -0.45801337 0.176274 -235.21977 0 2212100 -235.21978 -235.21978 0.46200444 0.43114164 0.57073608 0.3841356 -235.21978 0 2212200 -235.21978 -235.21978 0.08928059 0.10113812 0.086738361 0.079965284 -235.21978 0 2212300 -235.21978 -235.21978 -0.035092277 -0.030689584 -0.050173155 -0.024414091 -235.21978 0 2212400 -235.21978 -235.21978 -0.0067491747 -0.0060699579 -0.021893742 0.0077161759 -235.21978 0 2212500 -235.21978 -235.21978 0.027028111 0.0033316035 0.028177207 0.049575522 -235.21978 0 2212600 -235.21978 -235.21978 0.00058593336 0.0011675205 0.0016072096 -0.00101693 -235.21978 0 2212700 -235.21978 -235.21978 0.0019444274 0.0026659737 0.0016716274 0.0014956809 -235.21978 0 2212702 -235.21978 -235.21978 0.0010140348 6.6443018e-05 0.0013824354 0.0015932259 -235.21978 0 Loop time of 0.554186 on 1 procs for 1250 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 = -235.214702677 -235.219776208 -235.219776208 Force two-norm initial, final = 0.972415 5.02441e-06 Force max component initial, final = 0.833707 3.42057e-06 Final line search alpha, max atom move = 1 3.42057e-06 Iterations, force evaluations = 1250 2499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29506 | 0.29506 | 0.29506 | 0.0 | 53.24 Neigh | 0.1589 | 0.1589 | 0.1589 | 0.0 | 28.67 Comm | 0.03355 | 0.03355 | 0.03355 | 0.0 | 6.05 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.04 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.19 Other | | 0.06538 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 794 Dangerous builds = 696 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2212702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2212702 -235.2474 -235.2474 -185.40712 -114.97506 -125.08325 -316.16303 -235.2474 0 2212800 -235.24895 -235.24895 13.269028 24.058843 21.726432 -5.9781918 -235.24895 0 2212900 -235.24939 -235.24939 -18.612718 -16.014617 -16.340163 -23.483372 -235.24939 0 2213000 -235.24956 -235.24956 -4.9697905 -11.583621 -10.417269 7.091519 -235.24956 0 2213100 -235.24965 -235.24965 3.9003657 7.0224093 6.4387237 -1.7600361 -235.24965 0 2213200 -235.24971 -235.24971 -7.8893419 -6.8759386 -6.9714192 -9.820668 -235.24971 0 2213300 -235.24975 -235.24975 -2.7218378 -6.1893685 -5.6042618 3.6281169 -235.24975 0 2213400 -235.24977 -235.24977 2.4992866 4.3984176 4.0586449 -0.95920257 -235.24977 0 2213500 -235.24996 -235.24996 -2.5084444 1.002637 -1.3408343 -7.187136 -235.24996 0 2213600 -235.24999 -235.24999 0.93973689 1.4573124 0.26304894 1.0988493 -235.24999 0 2213700 -235.24999 -235.24999 -0.13137634 -0.26591792 -0.10913258 -0.019078536 -235.24999 0 2213800 -235.24999 -235.24999 -0.031516796 -0.042527317 -0.07839949 0.02637642 -235.24999 0 2213900 -235.24999 -235.24999 -0.02955705 -0.026455954 -0.0029778507 -0.059237345 -235.24999 0 2214000 -235.24999 -235.24999 -0.079308935 -0.079712261 -0.12846917 -0.029745374 -235.24999 0 2214100 -235.24999 -235.24999 -0.039955133 -0.036830946 -0.0097973067 -0.073237148 -235.24999 0 2214200 -235.24999 -235.24999 -0.013492153 -0.015912616 -0.029836303 0.00527246 -235.24999 0 2214300 -235.24999 -235.24999 -0.01079367 -0.024534554 0.0095692192 -0.017415675 -235.24999 0 2214400 -235.24999 -235.24999 -0.0093308941 -0.0086451672 -0.0037072496 -0.015640266 -235.24999 0 2214410 -235.24999 -235.24999 -0.0027729522 -0.0063866578 0.0035782061 -0.0055104049 -235.24999 0 Loop time of 0.859717 on 1 procs for 1708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.247397244 -235.249993447 -235.249993447 Force two-norm initial, final = 0.776372 2.20637e-05 Force max component initial, final = 0.678375 1.36966e-05 Final line search alpha, max atom move = 1 1.36966e-05 Iterations, force evaluations = 1708 3416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41254 | 0.41254 | 0.41254 | 0.0 | 47.99 Neigh | 0.29889 | 0.29889 | 0.29889 | 0.0 | 34.77 Comm | 0.053837 | 0.053837 | 0.053837 | 0.0 | 6.26 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.04 Modify | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.18 Other | | 0.09262 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1464 Dangerous builds = 1366 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2214410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2214410 -235.2772 -235.2772 -163.15158 -96.880898 -129.18703 -263.3868 -235.2772 0 2214500 -235.27839 -235.27839 3.8946355 7.4440038 7.1679048 -2.9280021 -235.27839 0 2214600 -235.27858 -235.27858 3.1267496 1.1744595 1.2447767 6.9610125 -235.27858 0 2214700 -235.27859 -235.27859 -3.9850183 -4.9591892 -4.8698426 -2.126023 -235.27859 0 2214800 -235.27866 -235.27866 -60.661639 -68.699197 -67.717016 -45.568704 -235.27866 0 2214900 -235.27869 -235.27869 -5.8606101 -5.3789573 -5.4317688 -6.7711044 -235.27869 0 2215000 -235.2787 -235.2787 -0.12230405 0.24971404 -0.76830939 0.1516832 -235.2787 0 2215100 -235.2787 -235.2787 -0.031587184 -0.016419373 0.044235438 -0.12257762 -235.2787 0 2215200 -235.2787 -235.2787 0.0086350998 -0.004007672 -0.0044202997 0.034333271 -235.2787 0 2215231 -235.2787 -235.2787 -0.0094253279 -0.013307013 -0.013321844 -0.0016471268 -235.2787 0 Loop time of 0.417669 on 1 procs for 821 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 = -235.277201408 -235.278699011 -235.278699011 Force two-norm initial, final = 0.666604 4.17675e-05 Force max component initial, final = 0.564952 2.85712e-05 Final line search alpha, max atom move = 1 2.85712e-05 Iterations, force evaluations = 821 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19338 | 0.19338 | 0.19338 | 0.0 | 46.30 Neigh | 0.15386 | 0.15386 | 0.15386 | 0.0 | 36.84 Comm | 0.026731 | 0.026731 | 0.026731 | 0.0 | 6.40 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.17 Other | | 0.04287 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 734 Dangerous builds = 663 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2215231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2215231 -235.29893 -235.29893 -157.5273 -95.319931 -135.34774 -241.91424 -235.29893 0 2215300 -235.29966 -235.29966 -22.563644 -30.517824 -30.604389 -6.5687209 -235.29966 0 2215400 -235.30012 -235.30012 -8.1505217 -6.3722733 -6.2530491 -11.826243 -235.30012 0 2215500 -235.30015 -235.30015 0.055108669 -0.56597464 0.051927797 0.67937285 -235.30015 0 2215600 -235.30015 -235.30015 -0.010577294 0.092024048 -0.065764233 -0.057991697 -235.30015 0 2215700 -235.30015 -235.30015 -0.070580797 -0.091741489 -0.099772165 -0.020228737 -235.30015 0 2215800 -235.30015 -235.30015 -0.038579412 -0.05424716 -0.013830717 -0.047660358 -235.30015 0 2215900 -235.30015 -235.30015 -0.0015684417 -0.0067428422 7.935777e-05 0.0019581595 -235.30015 0 2216000 -235.30015 -235.30015 2.7869196e-05 0.00020759743 9.5585476e-05 -0.00021957532 -235.30015 0 2216100 -235.30015 -235.30015 -1.119237e-07 -5.000672e-06 3.0186066e-06 1.6462943e-06 -235.30015 0 2216200 -235.30015 -235.30015 5.4941651e-09 1.4807003e-07 6.8471834e-07 -8.1630587e-07 -235.30015 0 2216293 -235.30015 -235.30015 3.3154676e-09 1.9165423e-09 -1.0167442e-08 1.8197302e-08 -235.30015 0 Loop time of 0.389726 on 1 procs for 1062 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.298928384 -235.300152652 -235.300152652 Force two-norm initial, final = 0.63148 4.89771e-11 Force max component initial, final = 0.51875 3.90234e-11 Final line search alpha, max atom move = 1 3.90234e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25056 | 0.25056 | 0.25056 | 0.0 | 64.29 Neigh | 0.063035 | 0.063035 | 0.063035 | 0.0 | 16.17 Comm | 0.020796 | 0.020796 | 0.020796 | 0.0 | 5.34 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.04 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.24 Other | | 0.05424 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 294 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2216293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2216293 -235.31248 -235.31248 -155.73955 -98.117764 -130.97692 -238.12395 -235.31248 0 2216300 -235.31266 -235.31266 -27.815716 -13.460623 -15.435378 -54.551146 -235.31266 0 2216400 -235.3137 -235.3137 5.8160156 3.586001 3.2843049 10.577741 -235.3137 0 2216500 -235.31373 -235.31373 -6.273755 -7.6799965 -7.8551967 -3.2860718 -235.31373 0 2216600 -235.31375 -235.31375 -2.6846269 -0.92093766 -0.67909375 -6.4538492 -235.31375 0 2216700 -235.31382 -235.31382 -9.2483721 -14.107822 -14.754801 1.1175067 -235.31382 0 2216800 -235.31391 -235.31391 -10.26631 -8.8276536 -8.7968257 -13.174452 -235.31391 0 2216900 -235.31392 -235.31392 0.64488016 0.4527532 0.65610478 0.82578249 -235.31392 0 2217000 -235.31392 -235.31392 -0.26533751 -0.25187975 -0.11088359 -0.43324917 -235.31392 0 2217100 -235.31392 -235.31392 -0.019134796 -0.0048419627 -0.0081087139 -0.04445371 -235.31392 0 2217200 -235.31392 -235.31392 -0.0091349631 -0.0052654354 -0.011623359 -0.010516095 -235.31392 0 2217300 -235.31392 -235.31392 -0.016997847 -0.023147822 -0.00077562827 -0.02707009 -235.31392 0 2217400 -235.31392 -235.31392 -0.0016435019 -0.0018930226 -0.0024766202 -0.00056086286 -235.31392 0 2217489 -235.31392 -235.31392 0.004612903 0.0015429075 0.005990193 0.0063056086 -235.31392 0 Loop time of 0.540138 on 1 procs for 1196 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.31247555 -235.313922609 -235.313922609 Force two-norm initial, final = 0.622418 2.21494e-05 Force max component initial, final = 0.510481 1.35186e-05 Final line search alpha, max atom move = 1 1.35186e-05 Iterations, force evaluations = 1196 2391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28115 | 0.28115 | 0.28115 | 0.0 | 52.05 Neigh | 0.16233 | 0.16233 | 0.16233 | 0.0 | 30.05 Comm | 0.033195 | 0.033195 | 0.033195 | 0.0 | 6.15 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.04 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.19 Other | | 0.06224 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 801 Dangerous builds = 708 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2217489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2217489 -235.3209 -235.3209 -147.58572 -91.110809 -113.71407 -237.93226 -235.3209 0 2217500 -235.322 -235.322 -81.925518 -75.157884 -81.831305 -88.787366 -235.322 0 2217600 -235.32268 -235.32268 -4.8305495 -2.2600698 -1.711598 -10.519981 -235.32268 0 2217700 -235.32271 -235.32271 4.9436037 3.046031 2.6474602 9.1373199 -235.32271 0 2217800 -235.32274 -235.32274 -6.6592463 -8.0828739 -8.4106706 -3.4841945 -235.32274 0 2217900 -235.32278 -235.32278 -4.7795906 -4.1232564 -3.9923457 -6.2231696 -235.32278 0 2218000 -235.32279 -235.32279 -1.9660328 -3.9635896 -4.4077468 2.4732381 -235.32279 0 2218100 -235.32281 -235.32281 2.2548179 3.4670576 3.7390362 -0.44164003 -235.32281 0 2218200 -235.32283 -235.32283 -0.93436845 -0.3258193 -0.19451273 -2.2827733 -235.32283 0 2218300 -235.32298 -235.32298 0.6302471 0.7221975 0.74651889 0.42202492 -235.32298 0 2218400 -235.32301 -235.32301 -0.1944914 -0.21188562 -0.21866963 -0.15291894 -235.32301 0 2218500 -235.32302 -235.32302 -0.010670822 -0.090751565 0.045492041 0.013247058 -235.32302 0 2218600 -235.32302 -235.32302 0.1973497 0.19818419 0.39948348 -0.0056185656 -235.32302 0 2218700 -235.32302 -235.32302 0.01128818 -0.015441076 0.027080587 0.022225029 -235.32302 0 2218800 -235.32302 -235.32302 0.078920201 0.17305465 0.077351299 -0.013645352 -235.32302 0 2218900 -235.32302 -235.32302 0.12946766 0.2203151 0.10558748 0.062500409 -235.32302 0 2219000 -235.32302 -235.32302 -0.011633332 -0.021857039 -0.0036665133 -0.0093764447 -235.32302 0 2219100 -235.32302 -235.32302 -0.031189825 -0.030592495 -0.022958157 -0.040018823 -235.32302 0 2219200 -235.32302 -235.32302 -0.0083361399 -0.019873433 0.0009431838 -0.0060781702 -235.32302 0 2219300 -235.32302 -235.32302 -0.023389869 -0.019130756 -0.030085145 -0.020953707 -235.32302 0 2219400 -235.32302 -235.32302 0.003540446 0.0038915056 0.002772397 0.0039574354 -235.32302 0 2219500 -235.32302 -235.32302 -0.00067543111 0.00066785707 0.00066900616 -0.0033631565 -235.32302 0 2219600 -235.32302 -235.32302 -3.4375256e-05 -0.00050034411 0.0010324003 -0.00063518193 -235.32302 0 2219700 -235.32302 -235.32302 7.3999073e-06 -1.4797476e-05 -3.1684987e-05 6.8682185e-05 -235.32302 0 2219789 -235.32302 -235.32302 -2.8444305e-05 -5.9261054e-05 -0.00011813922 9.2067363e-05 -235.32302 0 Loop time of 0.976754 on 1 procs for 2300 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.320902537 -235.323017014 -235.323017014 Force two-norm initial, final = 0.601805 3.4573e-07 Force max component initial, final = 0.509912 2.53103e-07 Final line search alpha, max atom move = 1 2.53103e-07 Iterations, force evaluations = 2300 4597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52806 | 0.52806 | 0.52806 | 0.0 | 54.06 Neigh | 0.27371 | 0.27371 | 0.27371 | 0.0 | 28.02 Comm | 0.058534 | 0.058534 | 0.058534 | 0.0 | 5.99 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.04 Modify | 0.0019004 | 0.0019004 | 0.0019004 | 0.0 | 0.19 Other | | 0.1142 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1410 Dangerous builds = 1254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2219789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2219789 -235.32873 -235.32873 -138.51692 -72.395169 -101.62468 -241.5309 -235.32873 0 2219800 -235.32928 -235.32928 28.283634 21.614812 20.60389 42.6322 -235.32928 0 2219900 -235.33049 -235.33049 -37.25456 -44.26421 -47.562747 -19.936723 -235.33049 0 2220000 -235.33113 -235.33113 -15.372515 -7.4155564 -3.987926 -34.714063 -235.33113 0 2220100 -235.33151 -235.33151 14.337964 9.1167741 6.6665923 27.230525 -235.33151 0 2220200 -235.33177 -235.33177 -18.325331 -21.832131 -23.769767 -9.3740936 -235.33177 0 2220300 -235.33193 -235.33193 -7.8932266 -3.8736464 -1.8831372 -17.922896 -235.33193 0 2220400 -235.33205 -235.33205 8.0341759 4.8700337 3.256376 15.976118 -235.33205 0 2220500 -235.33216 -235.33216 -14.267141 -17.99596 -20.081267 -4.7241962 -235.33216 0 2220600 -235.33264 -235.33264 -3.2967042 -3.0440165 -2.9486015 -3.8974946 -235.33264 0 2220700 -235.33271 -235.33271 -0.93058791 -0.012600852 0.54614945 -3.3253123 -235.33271 0 2220800 -235.33276 -235.33276 0.15902708 -0.1201956 -0.23887782 0.83615467 -235.33276 0 2220900 -235.3328 -235.3328 -13.513639 -16.303297 -9.6363748 -14.601245 -235.3328 0 2221000 -235.33281 -235.33281 -0.49753614 -0.39672113 -1.4149217 0.3190344 -235.33281 0 2221100 -235.33281 -235.33281 -0.046345421 -0.046636828 -0.092121016 -0.00027841784 -235.33281 0 2221200 -235.33281 -235.33281 -0.00076388263 0.0043484032 -0.012441311 0.0058012596 -235.33281 0 2221300 -235.33281 -235.33281 -0.011399907 -0.012861385 -0.007719095 -0.013619241 -235.33281 0 2221400 -235.33281 -235.33281 0.0001450354 3.6867888e-05 0.00092677697 -0.00052853867 -235.33281 0 2221500 -235.33281 -235.33281 0.0014110185 0.00080125485 0.0014419747 0.0019898259 -235.33281 0 2221600 -235.33281 -235.33281 -1.4035324e-06 5.9390682e-07 -1.0432062e-05 5.627558e-06 -235.33281 0 2221637 -235.33281 -235.33281 1.1118172e-06 2.301119e-06 2.7773746e-06 -1.7430421e-06 -235.33281 0 Loop time of 0.987638 on 1 procs for 1848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328733793 -235.332814883 -235.332814883 Force two-norm initial, final = 0.588158 9.28998e-09 Force max component initial, final = 0.517434 5.94752e-09 Final line search alpha, max atom move = 1 5.94752e-09 Iterations, force evaluations = 1848 3694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45554 | 0.45554 | 0.45554 | 0.0 | 46.12 Neigh | 0.36509 | 0.36509 | 0.36509 | 0.0 | 36.97 Comm | 0.06249 | 0.06249 | 0.06249 | 0.0 | 6.33 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.04 Modify | 0.001611 | 0.001611 | 0.001611 | 0.0 | 0.16 Other | | 0.1025 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1718 Dangerous builds = 1521 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2221637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2221637 -235.3448 -235.3448 -104.2329 -56.160326 -68.82818 -187.71018 -235.3448 0 2221700 -235.34709 -235.34709 -4.5106365 -2.3932202 -0.56950903 -10.56918 -235.34709 0 2221800 -235.34715 -235.34715 5.0021363 2.9597925 1.1720349 10.874582 -235.34715 0 2221900 -235.34719 -235.34719 -7.8867102 -9.1919787 -10.406339 -4.0618131 -235.34719 0 2222000 -235.34727 -235.34727 21.219297 27.625676 33.399543 2.6326732 -235.34727 0 2222100 -235.34744 -235.34744 0.21932996 0.019455876 -0.22919217 0.86772617 -235.34744 0 2222200 -235.34746 -235.34746 1.1510512 1.0464387 1.1902789 1.2164361 -235.34746 0 2222300 -235.34747 -235.34747 -0.037747168 -0.039551698 -0.061090473 -0.012599334 -235.34747 0 2222400 -235.34747 -235.34747 0.054107797 0.064643621 0.046663197 0.051016574 -235.34747 0 2222459 -235.34747 -235.34747 -0.0028616813 -0.0030349365 -0.0020245043 -0.0035256032 -235.34747 0 Loop time of 0.445053 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.344801445 -235.347466755 -235.347466755 Force two-norm initial, final = 0.453102 1.14282e-05 Force max component initial, final = 0.401912 7.54961e-06 Final line search alpha, max atom move = 1 7.54961e-06 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20668 | 0.20668 | 0.20668 | 0.0 | 46.44 Neigh | 0.16307 | 0.16307 | 0.16307 | 0.0 | 36.64 Comm | 0.028027 | 0.028027 | 0.028027 | 0.0 | 6.30 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.04 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.16 Other | | 0.04642 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 765 Dangerous builds = 661 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2222459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2222459 -235.35511 -235.35511 17.702731 20.04683 18.457287 14.604077 -235.35511 0 2222500 -235.35517 -235.35517 -1.1734246 -1.1217592 -1.4145686 -0.98394588 -235.35517 0 2222600 -235.35517 -235.35517 -0.080380148 -0.015245574 -0.098757438 -0.12713743 -235.35517 0 2222700 -235.35517 -235.35517 -0.056962018 -0.11719708 -0.065550546 0.011861576 -235.35517 0 2222800 -235.35517 -235.35517 -0.050598155 0.0027038525 -0.055088174 -0.099410144 -235.35517 0 2222900 -235.35517 -235.35517 8.7570962e-05 0.0014906173 -0.00055045827 -0.00067744614 -235.35517 0 2223000 -235.35517 -235.35517 1.1686194e-06 5.2447542e-07 5.5251476e-07 2.4288679e-06 -235.35517 0 2223027 -235.35517 -235.35517 -2.9797678e-07 -9.1712224e-07 -2.6857017e-07 2.9176208e-07 -235.35517 0 Loop time of 0.187742 on 1 procs for 568 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 = -235.355109545 -235.355174739 -235.355174739 Force two-norm initial, final = 0.0688128 3.17588e-09 Force max component initial, final = 0.0429077 1.96294e-09 Final line search alpha, max atom move = 1 1.96294e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.138 | 0.138 | 0.138 | 0.0 | 73.50 Neigh | 0.0092635 | 0.0092635 | 0.0092635 | 0.0 | 4.93 Comm | 0.0092783 | 0.0092783 | 0.0092783 | 0.0 | 4.94 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.06 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.29 Other | | 0.03054 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 42 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2223027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2223027 -235.35133 -235.35133 120.53699 82.001512 80.274789 199.33467 -235.35133 0 2223100 -235.35241 -235.35241 -11.647223 -13.770883 -15.136097 -6.0346875 -235.35241 0 2223200 -235.35247 -235.35247 -3.8070934 -1.8800542 -0.58889025 -8.9523357 -235.35247 0 2223300 -235.35251 -235.35251 3.9025448 1.9630801 0.68865427 9.0559 -235.35251 0 2223400 -235.35254 -235.35254 -6.3292674 -7.4587316 -8.1583409 -3.3707297 -235.35254 0 2223500 -235.35256 -235.35256 -2.6267922 -1.2580581 -0.35932486 -6.2629935 -235.35256 0 2223600 -235.35257 -235.35257 3.0248261 1.9853925 1.3118111 5.7772748 -235.35257 0 2223700 -235.35259 -235.35259 -4.2021685 -4.910622 -5.3401612 -2.3557223 -235.35259 0 2223800 -235.3526 -235.3526 -1.5959001 -0.56018051 0.10826292 -4.3357826 -235.3526 0 2223900 -235.35261 -235.35261 2.6717515 1.9029035 1.408179 4.704172 -235.35261 0 2224000 -235.35261 -235.35261 -2.7874929 -3.3819277 -3.7420468 -1.2385044 -235.35261 0 2224100 -235.35262 -235.35262 -0.86220759 0.32923655 1.0852501 -4.0011095 -235.35262 0 2224200 -235.35271 -235.35271 2.7190173 1.8294972 1.1862085 5.1413462 -235.35271 0 2224300 -235.35272 -235.35272 1.0641102 2.4671568 -0.00066893963 0.72584283 -235.35272 0 2224400 -235.35272 -235.35272 -0.043845984 -0.038338583 -0.0095108145 -0.083688555 -235.35272 0 2224500 -235.35272 -235.35272 -0.0001875362 -0.0011273351 -0.0010237023 0.0015884288 -235.35272 0 2224600 -235.35272 -235.35272 0.00089658636 0.0011914981 0.0010968002 0.00040146078 -235.35272 0 2224700 -235.35272 -235.35272 -0.00086068682 -0.00092463824 -0.00082246548 -0.00083495674 -235.35272 0 2224800 -235.35272 -235.35272 6.7067808e-08 6.1925062e-05 -4.9394822e-05 -1.2329037e-05 -235.35272 0 Loop time of 0.998461 on 1 procs for 1773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.351334955 -235.352720368 -235.352720368 Force two-norm initial, final = 0.49673 1.72578e-07 Force max component initial, final = 0.426659 1.32604e-07 Final line search alpha, max atom move = 1 1.32604e-07 Iterations, force evaluations = 1773 3545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4387 | 0.4387 | 0.4387 | 0.0 | 43.94 Neigh | 0.39473 | 0.39473 | 0.39473 | 0.0 | 39.53 Comm | 0.064539 | 0.064539 | 0.064539 | 0.0 | 6.46 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.03 Modify | 0.0016174 | 0.0016174 | 0.0016174 | 0.0 | 0.16 Other | | 0.09858 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1904 Dangerous builds = 1696 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2224800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2224800 -235.34364 -235.34364 181.24955 123.21202 112.87073 307.6659 -235.34364 0 2224900 -235.34704 -235.34704 -5.540964 -2.9238874 -1.6827489 -12.016256 -235.34704 0 2225000 -235.34713 -235.34713 -2.3737293 -6.4373438 3.8096968 -4.4935409 -235.34713 0 2225100 -235.34713 -235.34713 1.9310924 1.0351049 2.8451197 1.9130525 -235.34713 0 2225200 -235.34713 -235.34713 0.0340571 0.011529 -0.023173633 0.11381593 -235.34713 0 2225300 -235.34713 -235.34713 -0.0052912497 0.039758815 -0.02850903 -0.027123534 -235.34713 0 2225346 -235.34713 -235.34713 0.013987984 0.0062618795 0.007390201 0.028311871 -235.34713 0 Loop time of 0.184122 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 = -235.343635702 -235.347132761 -235.347132761 Force two-norm initial, final = 0.75801 6.84448e-05 Force max component initial, final = 0.658721 6.06104e-05 Final line search alpha, max atom move = 1 6.06104e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11749 | 0.11749 | 0.11749 | 0.0 | 63.81 Neigh | 0.030869 | 0.030869 | 0.030869 | 0.0 | 16.77 Comm | 0.010155 | 0.010155 | 0.010155 | 0.0 | 5.52 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.05 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.26 Other | | 0.02504 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 168 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2225346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2225346 -235.33681 -235.33681 167.55857 113.72678 110.85446 278.09448 -235.33681 0 2225400 -235.33889 -235.33889 13.777371 14.13745 13.935734 13.258928 -235.33889 0 2225500 -235.33897 -235.33897 -2.5487576 -2.7449104 -2.2150721 -2.6862903 -235.33897 0 2225600 -235.33898 -235.33898 -0.11213514 -1.1562134 -0.064243445 0.88405143 -235.33898 0 2225700 -235.33898 -235.33898 0.347396 0.25227588 0.0749002 0.71501193 -235.33898 0 2225800 -235.33898 -235.33898 -0.15794008 -0.29585293 -0.14829276 -0.029674562 -235.33898 0 2225900 -235.33898 -235.33898 -0.0022735004 -0.00063038896 -0.001962134 -0.0042279783 -235.33898 0 2226000 -235.33898 -235.33898 -0.00034389267 -0.00098459708 -0.00068086595 0.00063378502 -235.33898 0 2226053 -235.33898 -235.33898 2.4569226e-05 4.0223613e-05 3.012258e-05 3.3614831e-06 -235.33898 0 Loop time of 0.255553 on 1 procs for 707 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 = -235.336814614 -235.338983731 -235.338983731 Force two-norm initial, final = 0.692045 3.23187e-07 Force max component initial, final = 0.595664 8.61986e-08 Final line search alpha, max atom move = 0.5 4.30993e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.163 | 0.163 | 0.163 | 0.0 | 63.78 Neigh | 0.041727 | 0.041727 | 0.041727 | 0.0 | 16.33 Comm | 0.014096 | 0.014096 | 0.014096 | 0.0 | 5.52 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.05 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.23 Other | | 0.03602 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 194 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2226053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2226053 -235.32247 -235.32247 132.17841 72.459711 101.687 222.38852 -235.32247 0 2226100 -235.32339 -235.32339 4.7302744 6.7317554 7.0699411 0.38912664 -235.32339 0 2226200 -235.32343 -235.32343 -6.8345352 -6.2256869 -6.0417555 -8.2361632 -235.32343 0 2226300 -235.32345 -235.32345 -2.324559 -4.7539866 -5.1776963 2.9580058 -235.32345 0 2226400 -235.32347 -235.32347 2.2976296 3.6013632 3.8262543 -0.53472862 -235.32347 0 2226500 -235.32354 -235.32354 -2.7581312 -2.1989645 -2.0772143 -3.9982147 -235.32354 0 2226600 -235.32356 -235.32356 34.40889 35.046973 34.906346 33.27335 -235.32356 0 2226700 -235.3236 -235.3236 0.20343091 0.63487552 -0.094794399 0.0702116 -235.3236 0 2226800 -235.3236 -235.3236 0.65756149 -0.091050184 1.2532062 0.81052845 -235.3236 0 2226900 -235.32361 -235.32361 0.0097567081 0.0055711318 0.020165753 0.0035332394 -235.32361 0 2227000 -235.32361 -235.32361 0.020596907 -0.0086704783 0.04587683 0.024584368 -235.32361 0 2227100 -235.32361 -235.32361 0.00052999677 0.00069550145 -9.9210742e-05 0.00099369961 -235.32361 0 2227200 -235.32361 -235.32361 7.8641909e-05 8.2912273e-05 8.3994971e-05 6.9018482e-05 -235.32361 0 2227230 -235.32361 -235.32361 -7.2948556e-06 -5.7849525e-06 -2.0636708e-05 4.5370934e-06 -235.32361 0 Loop time of 0.576313 on 1 procs for 1177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322474075 -235.323605497 -235.323605497 Force two-norm initial, final = 0.550552 4.84793e-08 Force max component initial, final = 0.47651 4.4222e-08 Final line search alpha, max atom move = 1 4.4222e-08 Iterations, force evaluations = 1177 2353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28152 | 0.28152 | 0.28152 | 0.0 | 48.85 Neigh | 0.19497 | 0.19497 | 0.19497 | 0.0 | 33.83 Comm | 0.036131 | 0.036131 | 0.036131 | 0.0 | 6.27 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.18 Other | | 0.06246 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 950 Dangerous builds = 836 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2227230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2227230 -235.29822 -235.29822 105.21262 35.968881 85.407326 194.26165 -235.29822 0 2227300 -235.29894 -235.29894 6.0226578 4.0619174 4.0364628 9.9695934 -235.29894 0 2227400 -235.29897 -235.29897 -6.0574329 -7.5112679 -7.4403445 -3.2206861 -235.29897 0 2227500 -235.29899 -235.29899 -2.5267062 -0.66984894 -0.6664155 -6.2438541 -235.29899 0 2227600 -235.29903 -235.29903 -10.931352 -11.453419 -11.3525 -9.9881372 -235.29903 0 2227700 -235.29909 -235.29909 -0.4598872 -0.89819578 -0.81225433 0.33078852 -235.29909 0 2227800 -235.2991 -235.2991 -0.12442017 0.18594297 0.023293125 -0.58249661 -235.2991 0 2227900 -235.2991 -235.2991 0.094899561 0.070342432 -0.024144507 0.23850076 -235.2991 0 2228000 -235.2991 -235.2991 -0.00081114359 -0.0052788325 0.0018069876 0.0010384141 -235.2991 0 2228100 -235.2991 -235.2991 -0.00067435283 -0.0004275718 -0.0023956911 0.00080020444 -235.2991 0 2228200 -235.2991 -235.2991 -0.0018175443 -0.0079975242 0.0049031424 -0.0023582511 -235.2991 0 2228300 -235.2991 -235.2991 0.00022104611 0.00069981453 0.0005043596 -0.00054103581 -235.2991 0 2228400 -235.2991 -235.2991 4.0106009e-05 4.3148153e-05 4.8217266e-05 2.895261e-05 -235.2991 0 2228500 -235.2991 -235.2991 9.7490036e-09 1.9119581e-07 -1.6585095e-07 3.9021445e-09 -235.2991 0 2228576 -235.2991 -235.2991 -5.9124644e-09 -3.1094652e-09 -5.7987393e-09 -8.8291885e-09 -235.2991 0 Loop time of 0.560698 on 1 procs for 1346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.298216509 -235.299099032 -235.299099032 Force two-norm initial, final = 0.465334 3.1134e-11 Force max component initial, final = 0.416348 1.89211e-11 Final line search alpha, max atom move = 1 1.89211e-11 Iterations, force evaluations = 1346 2692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30308 | 0.30308 | 0.30308 | 0.0 | 54.05 Neigh | 0.15595 | 0.15595 | 0.15595 | 0.0 | 27.81 Comm | 0.033615 | 0.033615 | 0.033615 | 0.0 | 6.00 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.04 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.20 Other | | 0.06669 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 732 Dangerous builds = 663 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2228576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2228576 -235.26725 -235.26725 97.289306 21.042394 67.988129 202.8374 -235.26725 0 2228600 -235.26827 -235.26827 -29.493612 -33.991045 -28.01917 -26.470622 -235.26827 0 2228700 -235.26835 -235.26835 0.74072307 0.86593228 1.4642627 -0.10802579 -235.26835 0 2228800 -235.26837 -235.26837 1.3810063 1.9713688 0.70139728 1.4702528 -235.26837 0 2228900 -235.26837 -235.26837 0.087420006 0.13551769 0.062117828 0.064624497 -235.26837 0 2229000 -235.26837 -235.26837 0.011709113 0.021025868 0.016677819 -0.002576348 -235.26837 0 2229100 -235.26837 -235.26837 0.027392095 0.00053974374 0.050662425 0.030974115 -235.26837 0 2229200 -235.26837 -235.26837 0.038957654 0.020803483 0.04276511 0.053304368 -235.26837 0 2229300 -235.26837 -235.26837 -0.002947752 -0.0042200936 -0.0059786971 0.0013555347 -235.26837 0 2229400 -235.26837 -235.26837 -0.00048534931 0.0014228587 -0.0021199572 -0.00075894936 -235.26837 0 2229405 -235.26837 -235.26837 0.0010240453 0.0010059108 0.0010126934 0.0010535317 -235.26837 0 Loop time of 0.279761 on 1 procs for 829 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 = -235.267254323 -235.268369408 -235.268369408 Force two-norm initial, final = 0.466406 4.00277e-06 Force max component initial, final = 0.434813 2.25801e-06 Final line search alpha, max atom move = 1 2.25801e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19171 | 0.19171 | 0.19171 | 0.0 | 68.52 Neigh | 0.029018 | 0.029018 | 0.029018 | 0.0 | 10.37 Comm | 0.014872 | 0.014872 | 0.014872 | 0.0 | 5.32 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.06 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.24 Other | | 0.04332 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 146 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2229405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2229405 -235.23749 -235.23749 133.1159 71.259662 66.173793 261.91425 -235.23749 0 2229500 -235.23955 -235.23955 -4.6878248 -1.0559847 -1.8185253 -11.188964 -235.23955 0 2229600 -235.2396 -235.2396 4.7506218 1.8549473 2.4538854 9.9430327 -235.2396 0 2229700 -235.23963 -235.23963 -6.9267264 -8.797725 -8.3927179 -3.5897363 -235.23963 0 2229800 -235.23966 -235.23966 -2.948033 -0.67495003 -1.1418874 -7.0272616 -235.23966 0 2229900 -235.23967 -235.23967 3.2773552 1.6501261 1.9812292 6.2007102 -235.23967 0 2230000 -235.23969 -235.23969 -4.4496496 -5.5771532 -5.3340941 -2.4377016 -235.23969 0 2230100 -235.2397 -235.2397 -1.7390426 -0.081998085 -0.42040031 -4.7147294 -235.2397 0 2230200 -235.23971 -235.23971 2.6907017 1.4576852 1.7062825 4.9081375 -235.23971 0 2230300 -235.23972 -235.23972 -2.9911195 -3.8927132 -3.7003719 -1.3802733 -235.23972 0 2230400 -235.23973 -235.23973 -1.0409828 0.41580176 0.11859774 -3.6573479 -235.23973 0 2230500 -235.23978 -235.23978 -1.261364 -2.2299235 -2.0290803 0.47491169 -235.23978 0 2230600 -235.23982 -235.23982 -2.7505371 -2.9405756 -2.7392795 -2.5717561 -235.23982 0 2230700 -235.23983 -235.23983 0.20864064 0.23647558 0.089614643 0.29983169 -235.23983 0 2230800 -235.23983 -235.23983 -0.13921668 -0.14578967 -0.22342189 -0.048438493 -235.23983 0 2230900 -235.23983 -235.23983 1.9935995e-05 0.00047452493 -0.00084907327 0.00043435633 -235.23983 0 2231000 -235.23983 -235.23983 4.3915897e-05 -0.00075458192 0.0014331708 -0.00054684119 -235.23983 0 2231021 -235.23983 -235.23983 -0.00064353576 -0.00039688404 -0.00077417449 -0.00075954875 -235.23983 0 Loop time of 0.933254 on 1 procs for 1616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.237485771 -235.239831357 -235.239831357 Force two-norm initial, final = 0.60801 2.48314e-06 Force max component initial, final = 0.561554 1.66061e-06 Final line search alpha, max atom move = 1 1.66061e-06 Iterations, force evaluations = 1616 3231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3892 | 0.3892 | 0.3892 | 0.0 | 41.70 Neigh | 0.39276 | 0.39276 | 0.39276 | 0.0 | 42.09 Comm | 0.061313 | 0.061313 | 0.061313 | 0.0 | 6.57 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.03 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.15 Other | | 0.08832 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 1862 Dangerous builds = 1650 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2231021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2231021 -235.22082 -235.22082 159.21798 130.57399 52.380209 294.69973 -235.22082 0 2231100 -235.22397 -235.22397 -14.349487 -17.743508 -17.723014 -7.5819394 -235.22397 0 2231200 -235.22407 -235.22407 -5.6712851 -1.8629617 -1.9204361 -13.230458 -235.22407 0 2231300 -235.22413 -235.22413 5.6270812 2.9682897 3.0139387 10.899015 -235.22413 0 2231400 -235.22417 -235.22417 -7.6346285 -9.4509396 -9.4454071 -4.0075389 -235.22417 0 2231500 -235.2242 -235.2242 -3.5035081 -1.1808162 -1.2129551 -8.1167531 -235.2242 0 2231600 -235.22423 -235.22423 3.8628222 2.2655802 2.2867912 7.036095 -235.22423 0 2231700 -235.22425 -235.22425 -5.1805413 -6.3584567 -6.3584811 -2.824686 -235.22425 0 2231800 -235.22426 -235.22426 -2.2154545 -0.49375732 -0.51181155 -5.6407946 -235.22426 0 2231900 -235.22427 -235.22427 2.8449816 1.5283941 1.5416684 5.4648825 -235.22427 0 2232000 -235.22429 -235.22429 -3.8149014 -4.7232963 -4.7244404 -1.9969676 -235.22429 0 2232100 -235.2243 -235.2243 -1.4339209 -0.064474074 -0.075416254 -4.1618724 -235.2243 0 2232200 -235.2243 -235.2243 2.6172283 1.5663988 1.5757487 4.7095375 -235.2243 0 2232300 -235.22431 -235.22431 -2.6757437 -3.4560207 -3.4567734 -1.1144371 -235.22431 0 2232400 -235.22432 -235.22432 -0.91494539 0.40468679 0.39684172 -3.5463647 -235.22432 0 2232500 -235.22433 -235.22433 2.1451141 1.1479678 1.1551305 4.132244 -235.22433 0 2232600 -235.22443 -235.22443 -2.1257693 -2.0779192 -2.5730359 -1.7263529 -235.22443 0 2232700 -235.22444 -235.22444 -1.9113684 -1.3120085 -0.41270711 -4.0093897 -235.22444 0 2232800 -235.22444 -235.22444 0.061519183 0.15196996 0.036333868 -0.003746274 -235.22444 0 2232900 -235.22444 -235.22444 0.11588247 0.049344113 0.014515379 0.2837879 -235.22444 0 2233000 -235.22444 -235.22444 0.065473769 0.0943505 0.11558225 -0.013511439 -235.22444 0 2233100 -235.22444 -235.22444 0.030120264 -0.0063979565 0.039176316 0.057582431 -235.22444 0 2233200 -235.22444 -235.22444 -0.01681405 0.14123788 -0.13388108 -0.057798961 -235.22444 0 2233300 -235.22444 -235.22444 0.0066154145 -0.0010371021 -0.003027488 0.023910834 -235.22444 0 2233400 -235.22444 -235.22444 -0.0094382707 -0.013352362 -0.010605756 -0.0043566938 -235.22444 0 2233500 -235.22444 -235.22444 -0.0021482941 -0.0036661833 0.00055866523 -0.0033373643 -235.22444 0 2233558 -235.22444 -235.22444 -6.2732607e-05 -0.00011197929 7.1119359e-05 -0.00014733789 -235.22444 0 Loop time of 1.31145 on 1 procs for 2537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.220822049 -235.22443584 -235.22443584 Force two-norm initial, final = 0.711486 1.07146e-06 Force max component initial, final = 0.632019 3.1595e-07 Final line search alpha, max atom move = 1 3.1595e-07 Iterations, force evaluations = 2537 5073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57665 | 0.57665 | 0.57665 | 0.0 | 43.97 Neigh | 0.51967 | 0.51967 | 0.51967 | 0.0 | 39.63 Comm | 0.084447 | 0.084447 | 0.084447 | 0.0 | 6.44 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.03 Modify | 0.0020888 | 0.0020888 | 0.0020888 | 0.0 | 0.16 Other | | 0.1282 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 2607 Dangerous builds = 2347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2233558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2233558 -235.22108 -235.22108 87.33659 75.201854 27.381264 159.42665 -235.22108 0 2233600 -235.22173 -235.22173 -16.985929 -20.859018 -21.389302 -8.7094658 -235.22173 0 2233700 -235.22184 -235.22184 -4.6480394 -1.765268 -1.1641783 -11.014672 -235.22184 0 2233800 -235.22187 -235.22187 3.9270981 2.1218616 1.7455117 7.9139211 -235.22187 0 2233900 -235.22189 -235.22189 -4.6577598 -5.6173598 -5.8075288 -2.5483909 -235.22189 0 2234000 -235.22193 -235.22193 -1.30051 -3.5627815 -4.1042969 3.7655484 -235.22193 0 2234100 -235.22196 -235.22196 2.632665 2.5746196 0.48585322 4.8375221 -235.22196 0 2234200 -235.22197 -235.22197 0.4936954 0.25392896 0.55437305 0.67278419 -235.22197 0 2234300 -235.22197 -235.22197 -0.090929787 -0.055872099 -0.12936512 -0.087552147 -235.22197 0 2234400 -235.22197 -235.22197 0.019195158 0.020423204 0.026235376 0.010926893 -235.22197 0 2234500 -235.22197 -235.22197 -0.0026543105 -0.0018586775 -0.00093360519 -0.0051706489 -235.22197 0 2234600 -235.22197 -235.22197 7.7036889e-06 -0.00038109257 -0.00025186697 0.00065607061 -235.22197 0 2234700 -235.22197 -235.22197 -8.8121025e-09 8.9356156e-07 -1.1829076e-06 2.6290975e-07 -235.22197 0 2234715 -235.22197 -235.22197 -3.2129209e-08 1.1504955e-07 -1.3179174e-07 -7.964543e-08 -235.22197 0 Loop time of 0.530554 on 1 procs for 1157 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.22108396 -235.221965635 -235.221965635 Force two-norm initial, final = 0.388268 1.27038e-09 Force max component initial, final = 0.342024 3.00846e-10 Final line search alpha, max atom move = 0.5 1.50423e-10 Iterations, force evaluations = 1157 2313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26907 | 0.26907 | 0.26907 | 0.0 | 50.71 Neigh | 0.16803 | 0.16803 | 0.16803 | 0.0 | 31.67 Comm | 0.032566 | 0.032566 | 0.032566 | 0.0 | 6.14 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.05 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.19 Other | | 0.05963 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 822 Dangerous builds = 731 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2234715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2234715 -235.22125 -235.22125 24.378456 13.208823 12.14938 47.777165 -235.22125 0 2234800 -235.22131 -235.22131 0.072012012 0.1085658 0.13224163 -0.024771395 -235.22131 0 2234900 -235.22131 -235.22131 0.021500698 0.047971783 0.036119721 -0.019589409 -235.22131 0 2235000 -235.22131 -235.22131 0.0098605101 0.022686069 0.023985505 -0.017090043 -235.22131 0 2235100 -235.22131 -235.22131 0.00055028715 0.001946227 -0.00042184552 0.00012648001 -235.22131 0 2235200 -235.22131 -235.22131 0.0007912152 0.0011126272 7.8988691e-05 0.0011820297 -235.22131 0 2235300 -235.22131 -235.22131 7.3306167e-05 5.7264349e-05 8.065771e-05 8.1996441e-05 -235.22131 0 2235400 -235.22131 -235.22131 1.9043733e-05 -3.0853348e-05 7.0174319e-05 1.7810228e-05 -235.22131 0 2235427 -235.22131 -235.22131 -3.1740481e-08 2.4955404e-08 -5.2647994e-08 -6.7528853e-08 -235.22131 0 Loop time of 0.20882 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 = -235.221248399 -235.221310862 -235.221310862 Force two-norm initial, final = 0.11073 1.44384e-08 Force max component initial, final = 0.102513 3.37153e-09 Final line search alpha, max atom move = 0.5 1.68577e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15191 | 0.15191 | 0.15191 | 0.0 | 72.75 Neigh | 0.012322 | 0.012322 | 0.012322 | 0.0 | 5.90 Comm | 0.010777 | 0.010777 | 0.010777 | 0.0 | 5.16 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.06 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.28 Other | | 0.03311 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 64 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2235427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2235427 -235.22116 -235.22116 5.5075289 3.0022511 2.7470587 10.773277 -235.22116 0 2235500 -235.22116 -235.22116 0.03592469 0.024222787 0.10917517 -0.025623883 -235.22116 0 2235600 -235.22116 -235.22116 -0.00034826048 -0.0044619058 0.0081554769 -0.0047383525 -235.22116 0 2235700 -235.22116 -235.22116 0.0040696075 -1.4765018e-05 0.01081007 0.0014135173 -235.22116 0 2235727 -235.22116 -235.22116 0.00073859061 0.0074107032 -0.0011947885 -0.0040001429 -235.22116 0 Loop time of 0.0745311 on 1 procs for 300 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.221158261 -235.22116143 -235.22116143 Force two-norm initial, final = 0.0249834 1.87196e-05 Force max component initial, final = 0.0231166 1.59017e-05 Final line search alpha, max atom move = 1 1.59017e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056046 | 0.056046 | 0.056046 | 0.0 | 75.20 Neigh | 0.0024984 | 0.0024984 | 0.0024984 | 0.0 | 3.35 Comm | 0.0037286 | 0.0037286 | 0.0037286 | 0.0 | 5.00 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.06 Modify | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.28 Other | | 0.012 | | | 16.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2235727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2235727 -235.22151 -235.22151 -13.157442 -7.2092089 -6.4819705 -25.781148 -235.22151 0 2235800 -235.22152 -235.22152 -0.62488645 -0.26623294 -0.063863244 -1.5445632 -235.22152 0 2235900 -235.22152 -235.22152 0.035131015 0.033119017 0.049733338 0.022540688 -235.22152 0 2236000 -235.22152 -235.22152 0.013889867 0.02305224 -0.0083295033 0.026946864 -235.22152 0 2236100 -235.22152 -235.22152 0.010635419 0.013896515 5.7194894e-05 0.017952547 -235.22152 0 2236200 -235.22152 -235.22152 0.0019398489 0.0057991907 -0.0020270311 0.0020473871 -235.22152 0 2236300 -235.22152 -235.22152 0.0038939321 -0.00016001901 0.0048537547 0.0069880607 -235.22152 0 2236400 -235.22152 -235.22152 0.0020919329 0.0028582661 0.00034849746 0.003069035 -235.22152 0 2236500 -235.22152 -235.22152 -7.2958826e-05 -0.00040247539 -0.00019429731 0.00037789622 -235.22152 0 2236600 -235.22152 -235.22152 -1.0762848e-09 9.5469318e-08 3.7127313e-07 -4.699713e-07 -235.22152 0 2236631 -235.22152 -235.22152 2.9097202e-09 -1.5464106e-08 3.7266795e-08 -1.3073529e-08 -235.22152 0 Loop time of 0.277098 on 1 procs for 904 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 = -235.221505179 -235.221523607 -235.221523607 Force two-norm initial, final = 0.0597497 2.5511e-10 Force max component initial, final = 0.0553201 7.99629e-11 Final line search alpha, max atom move = 0.5 3.99815e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20724 | 0.20724 | 0.20724 | 0.0 | 74.79 Neigh | 0.0084679 | 0.0084679 | 0.0084679 | 0.0 | 3.06 Comm | 0.014022 | 0.014022 | 0.014022 | 0.0 | 5.06 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.06 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.28 Other | | 0.04643 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 45 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2236631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2236631 -235.22228 -235.22228 -30.994775 -17.378205 -14.694604 -60.911514 -235.22228 0 2236700 -235.22234 -235.22234 -2.9240957 -6.0534647 -6.724698 4.0058755 -235.22234 0 2236800 -235.22236 -235.22236 2.3967961 3.5049727 3.7301797 -0.044764056 -235.22236 0 2236900 -235.22237 -235.22237 -2.3036448 -1.6630051 -1.5266406 -3.7212886 -235.22237 0 2237000 -235.22239 -235.22239 -0.31315892 -0.26541998 -0.22716114 -0.44689564 -235.22239 0 2237100 -235.22239 -235.22239 -0.067219329 -0.042799631 -0.092742953 -0.066115402 -235.22239 0 2237200 -235.22239 -235.22239 0.011239202 -0.0015967254 0.032792529 0.0025218022 -235.22239 0 2237300 -235.22239 -235.22239 0.00044625791 -0.0038041257 0.0058450775 -0.00070217808 -235.22239 0 2237400 -235.22239 -235.22239 0.00010782145 4.0959853e-05 4.9076941e-05 0.00023342755 -235.22239 0 2237500 -235.22239 -235.22239 1.5662416e-06 4.0251939e-06 -6.5880645e-07 1.3323374e-06 -235.22239 0 2237539 -235.22239 -235.22239 -2.9549005e-07 -2.8943992e-07 -2.8559948e-07 -3.1143076e-07 -235.22239 0 Loop time of 0.418106 on 1 procs for 908 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.222278048 -235.222388237 -235.222388237 Force two-norm initial, final = 0.141062 1.12992e-09 Force max component initial, final = 0.130699 6.68283e-10 Final line search alpha, max atom move = 1 6.68283e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21909 | 0.21909 | 0.21909 | 0.0 | 52.40 Neigh | 0.12322 | 0.12322 | 0.12322 | 0.0 | 29.47 Comm | 0.025198 | 0.025198 | 0.025198 | 0.0 | 6.03 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.04 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.20 Other | | 0.04962 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 540 Dangerous builds = 487 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2237539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2237539 -235.22677 -235.22677 -108.84027 -100.53479 -26.643585 -199.34243 -235.22677 0 2237600 -235.22846 -235.22846 25.073117 29.739547 29.28541 16.194395 -235.22846 0 2237700 -235.22854 -235.22854 -7.4697934 -6.4251473 -6.5293993 -9.4548336 -235.22854 0 2237800 -235.22859 -235.22859 -1.7083349 -5.1879283 -4.7742241 4.8371477 -235.22859 0 2237900 -235.22863 -235.22863 0.38011579 3.3925673 3.0309174 -5.2831374 -235.22863 0 2238000 -235.22875 -235.22875 2.3086904 4.5972893 -0.1821942 2.510976 -235.22875 0 2238100 -235.22876 -235.22876 -0.73657228 -0.92750743 -1.0356478 -0.24656158 -235.22876 0 2238200 -235.22876 -235.22876 -0.23287008 -0.27817939 -0.14925881 -0.27117204 -235.22876 0 2238300 -235.22876 -235.22876 -0.01901578 -0.014230299 -0.024909895 -0.017907147 -235.22876 0 2238400 -235.22876 -235.22876 -0.02676971 -0.026594307 -0.039504667 -0.014210157 -235.22876 0 2238500 -235.22876 -235.22876 -0.0054117438 0.00066448173 -0.013002871 -0.003896842 -235.22876 0 2238526 -235.22876 -235.22876 -0.023483354 -0.02159941 -0.019161665 -0.029688986 -235.22876 0 Loop time of 0.466706 on 1 procs for 987 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 = -235.226772175 -235.228760363 -235.228760363 Force two-norm initial, final = 0.489534 9.33567e-05 Force max component initial, final = 0.427709 6.37065e-05 Final line search alpha, max atom move = 1 6.37065e-05 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22772 | 0.22772 | 0.22772 | 0.0 | 48.79 Neigh | 0.1566 | 0.1566 | 0.1566 | 0.0 | 33.55 Comm | 0.030084 | 0.030084 | 0.030084 | 0.0 | 6.45 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.04 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.18 Other | | 0.05131 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 752 Dangerous builds = 699 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2238526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2238526 -235.24731 -235.24731 -148.83492 -121.07466 -45.363979 -280.06612 -235.24731 0 2238600 -235.25034 -235.25034 -11.616487 -14.748682 -14.046915 -6.0538636 -235.25034 0 2238700 -235.25041 -235.25041 -5.3288007 -1.5020459 -2.2688739 -12.215482 -235.25041 0 2238800 -235.25045 -235.25045 5.3847356 2.8321085 3.331911 9.9901872 -235.25045 0 2238900 -235.25049 -235.25049 -6.8771072 -9.0480599 -8.5629289 -3.0203329 -235.25049 0 2239000 -235.25052 -235.25052 -3.2823947 -1.1627715 -1.5906353 -7.0937772 -235.25052 0 2239100 -235.25054 -235.25054 3.4768813 1.886257 2.2002235 6.3441634 -235.25054 0 2239200 -235.25056 -235.25056 -4.5996751 -5.7837865 -5.5137751 -2.5014638 -235.25056 0 2239300 -235.25069 -235.25069 2.4037958 2.0461685 2.112713 3.0525058 -235.25069 0 2239400 -235.25072 -235.25072 0.84565001 1.1988093 1.21616 0.12198074 -235.25072 0 2239500 -235.25073 -235.25073 0.16256311 0.29352729 0.014749535 0.1794125 -235.25073 0 2239600 -235.25073 -235.25073 -0.060736643 0.11763411 -0.2244662 -0.075377837 -235.25073 0 2239700 -235.25073 -235.25073 0.44068621 0.44060647 0.37370391 0.50774825 -235.25073 0 2239800 -235.25073 -235.25073 0.053729706 0.057123827 0.037179699 0.066885591 -235.25073 0 2239900 -235.25073 -235.25073 0.0048578651 0.0046772847 0.01855324 -0.0086569298 -235.25073 0 2240000 -235.25073 -235.25073 -0.043003863 -0.073008328 -0.028448256 -0.027555005 -235.25073 0 2240100 -235.25073 -235.25073 0.00086088285 -0.00036572146 0.0039095187 -0.0009611487 -235.25073 0 2240188 -235.25073 -235.25073 0.0062815026 0.0042489279 0.0080564718 0.0065391082 -235.25073 0 Loop time of 0.825175 on 1 procs for 1662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.247311249 -235.250730703 -235.250730703 Force two-norm initial, final = 0.671749 2.5631e-05 Force max component initial, final = 0.600756 1.72691e-05 Final line search alpha, max atom move = 1 1.72691e-05 Iterations, force evaluations = 1662 3324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39381 | 0.39381 | 0.39381 | 0.0 | 47.72 Neigh | 0.28836 | 0.28836 | 0.28836 | 0.0 | 34.95 Comm | 0.052117 | 0.052117 | 0.052117 | 0.0 | 6.32 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.04 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.18 Other | | 0.08911 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1418 Dangerous builds = 1290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2240188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2240188 -235.27974 -235.27974 -115.77758 -57.371869 -58.060634 -231.90024 -235.27974 0 2240200 -235.28019 -235.28019 -28.436801 -7.8720973 -10.074337 -67.363967 -235.28019 0 2240300 -235.28137 -235.28137 -14.753085 -19.875919 -18.42914 -5.9541964 -235.28137 0 2240400 -235.28146 -235.28146 0.33213771 -0.085051886 -0.037619488 1.1190845 -235.28146 0 2240500 -235.28148 -235.28148 -1.1592276 -1.5850805 -1.1795018 -0.71310051 -235.28148 0 2240600 -235.28148 -235.28148 -0.35762529 -0.28913593 -0.49521751 -0.28852243 -235.28148 0 2240700 -235.28148 -235.28148 -0.0072119797 -0.0039741312 -0.0093894919 -0.0082723159 -235.28148 0 2240782 -235.28148 -235.28148 0.0046538446 0.010927692 0.010587895 -0.0075540538 -235.28148 0 Loop time of 0.262844 on 1 procs for 594 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.279741547 -235.281481316 -235.281481316 Force two-norm initial, final = 0.534411 4.01975e-05 Force max component initial, final = 0.497275 2.34247e-05 Final line search alpha, max atom move = 1 2.34247e-05 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1358 | 0.1358 | 0.1358 | 0.0 | 51.67 Neigh | 0.07997 | 0.07997 | 0.07997 | 0.0 | 30.42 Comm | 0.016083 | 0.016083 | 0.016083 | 0.0 | 6.12 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.04 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.19 Other | | 0.03037 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 366 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2240782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2240782 -235.3095 -235.3095 -93.870407 -28.382239 -68.26669 -184.96229 -235.3095 0 2240800 -235.30976 -235.30976 -17.937356 -5.6080535 -4.8186201 -43.385396 -235.30976 0 2240900 -235.31034 -235.31034 1.6126245 9.2780437 9.0958068 -13.535977 -235.31034 0 2241000 -235.31038 -235.31038 0.95680546 0.979821 1.0361559 0.85443946 -235.31038 0 2241100 -235.31039 -235.31039 -0.59731599 0.0019625881 -1.1628349 -0.6310757 -235.31039 0 2241200 -235.31039 -235.31039 0.48368152 -0.0049325948 1.0870221 0.36895509 -235.31039 0 2241300 -235.31039 -235.31039 -0.026177144 -0.01646934 -0.04713385 -0.014928241 -235.31039 0 2241400 -235.31039 -235.31039 -0.041093136 -0.066041491 -0.021157897 -0.036080021 -235.31039 0 2241500 -235.31039 -235.31039 -0.00012662451 0.0021843817 -0.00062988277 -0.0019343725 -235.31039 0 2241600 -235.31039 -235.31039 2.028606e-05 1.116444e-06 1.994527e-05 3.9796465e-05 -235.31039 0 2241602 -235.31039 -235.31039 6.1476771e-06 0.00010506078 -1.8987284e-05 -6.7630466e-05 -235.31039 0 Loop time of 0.286438 on 1 procs for 820 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 = -235.309496243 -235.310393232 -235.310393232 Force two-norm initial, final = 0.431314 2.93846e-07 Force max component initial, final = 0.396534 2.25129e-07 Final line search alpha, max atom move = 1 2.25129e-07 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17704 | 0.17704 | 0.17704 | 0.0 | 61.81 Neigh | 0.054156 | 0.054156 | 0.054156 | 0.0 | 18.91 Comm | 0.016216 | 0.016216 | 0.016216 | 0.0 | 5.66 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.05 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.22 Other | | 0.03825 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 282 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2241602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2241602 -235.33027 -235.33027 -111.91146 -55.585372 -91.493666 -188.65535 -235.33027 0 2241700 -235.33107 -235.33107 3.5072521 3.1316924 1.3815619 6.0085019 -235.33107 0 2241800 -235.33109 -235.33109 -2.4456786 -3.7184383 -0.30934592 -3.3092514 -235.33109 0 2241900 -235.3311 -235.3311 -0.2616038 -0.19186322 -0.60140566 0.0084574723 -235.3311 0 2242000 -235.3311 -235.3311 0.035368557 0.048903122 0.017703524 0.039499024 -235.3311 0 2242100 -235.3311 -235.3311 0.031051286 -0.0063363521 0.086451292 0.013038918 -235.3311 0 2242200 -235.3311 -235.3311 0.015849983 0.054062945 -0.00065001781 -0.0058629793 -235.3311 0 2242300 -235.3311 -235.3311 0.015124147 0.0096290247 0.018078374 0.017665043 -235.3311 0 2242400 -235.3311 -235.3311 0.021242222 0.017509428 0.020519557 0.02569768 -235.3311 0 2242500 -235.3311 -235.3311 0.021843298 0.03529294 0.021328469 0.0089084853 -235.3311 0 2242600 -235.3311 -235.3311 0.0018815992 0.003450716 0.0028598698 -0.00066578808 -235.3311 0 2242652 -235.3311 -235.3311 0.0053089584 0.0016558196 0.0085569846 0.005714071 -235.3311 0 Loop time of 0.330445 on 1 procs for 1050 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.330271476 -235.331104298 -235.331104298 Force two-norm initial, final = 0.467869 4.28283e-05 Force max component initial, final = 0.404381 1.83413e-05 Final line search alpha, max atom move = 1 1.83413e-05 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23682 | 0.23682 | 0.23682 | 0.0 | 71.67 Neigh | 0.023237 | 0.023237 | 0.023237 | 0.0 | 7.03 Comm | 0.01685 | 0.01685 | 0.01685 | 0.0 | 5.10 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.05 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.29 Other | | 0.05242 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2242652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2242652 -235.34184 -235.34184 -133.42309 -89.67911 -99.262032 -211.32814 -235.34184 0 2242700 -235.34274 -235.34274 -5.2154987 -2.4972893 -1.079211 -12.069996 -235.34274 0 2242800 -235.3428 -235.3428 5.5109201 3.3600554 2.5170538 10.655651 -235.3428 0 2242900 -235.34284 -235.34284 -7.0971423 -8.5807679 -9.0680026 -3.6426566 -235.34284 0 2243000 -235.34286 -235.34286 -3.220706 -1.4599575 -0.78483459 -7.417326 -235.34286 0 2243100 -235.343 -235.343 -0.4517536 0.02625525 -0.4703016 -0.91121445 -235.343 0 2243200 -235.34303 -235.34303 0.26852082 0.37885518 0.43562517 -0.0089178871 -235.34303 0 2243300 -235.34303 -235.34303 -0.11529704 -0.040942548 0.20384219 -0.50879075 -235.34303 0 2243400 -235.34303 -235.34303 0.036413941 -0.082801635 -0.05602911 0.24807257 -235.34303 0 2243500 -235.34303 -235.34303 0.0032076422 0.0026825521 0.0058992767 0.0010410977 -235.34303 0 2243600 -235.34303 -235.34303 0.0010513029 -0.00057164272 0.0014315898 0.0022939617 -235.34303 0 2243700 -235.34303 -235.34303 0.00041130366 0.00053978649 1.4502686e-05 0.00067962181 -235.34303 0 2243734 -235.34303 -235.34303 6.4300857e-07 8.4417047e-07 7.6766096e-07 3.1719428e-07 -235.34303 0 Loop time of 0.508987 on 1 procs for 1082 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 = -235.341844501 -235.343034346 -235.343034346 Force two-norm initial, final = 0.539051 1.56994e-08 Force max component initial, final = 0.452882 4.00525e-09 Final line search alpha, max atom move = 0.5 2.00262e-09 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25889 | 0.25889 | 0.25889 | 0.0 | 50.86 Neigh | 0.159 | 0.159 | 0.159 | 0.0 | 31.24 Comm | 0.031563 | 0.031563 | 0.031563 | 0.0 | 6.20 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.19 Other | | 0.0584 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 779 Dangerous builds = 665 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2243734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2243734 -235.34729 -235.34729 -156.54652 -120.06511 -102.82082 -246.75362 -235.34729 0 2243800 -235.3494 -235.3494 -1.3252687 -1.6705983 -1.4783669 -0.82684094 -235.3494 0 2243900 -235.34951 -235.34951 -3.9420776 -4.5204628 -4.5683989 -2.7373711 -235.34951 0 2244000 -235.34954 -235.34954 -0.25554132 -0.16557488 -0.17987835 -0.42117073 -235.34954 0 2244100 -235.34954 -235.34954 -0.13227383 -0.09501076 -0.16125298 -0.14055773 -235.34954 0 2244200 -235.34954 -235.34954 -0.011143923 0.019045705 -0.040695035 -0.011782439 -235.34954 0 2244300 -235.34954 -235.34954 -0.0051122856 -0.0048867015 -0.0048016788 -0.0056484764 -235.34954 0 2244400 -235.34954 -235.34954 -0.0019883325 -0.0018760127 -0.0016047367 -0.0024842482 -235.34954 0 2244442 -235.34954 -235.34954 -0.00035816796 -0.0035481089 0.0031313207 -0.00065771563 -235.34954 0 Loop time of 0.266946 on 1 procs for 708 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.347291443 -235.349543809 -235.349543809 Force two-norm initial, final = 0.632089 1.63291e-05 Force max component initial, final = 0.528648 7.59739e-06 Final line search alpha, max atom move = 1 7.59739e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16467 | 0.16467 | 0.16467 | 0.0 | 61.69 Neigh | 0.049221 | 0.049221 | 0.049221 | 0.0 | 18.44 Comm | 0.015166 | 0.015166 | 0.015166 | 0.0 | 5.68 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.05 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.22 Other | | 0.03716 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 235 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2244442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2244442 -235.35191 -235.35191 -150.09913 -112.17087 -92.449803 -245.67671 -235.35191 0 2244500 -235.35403 -235.35403 -36.627506 -39.653661 -41.746676 -28.482181 -235.35403 0 2244600 -235.35435 -235.35435 -5.0574694 -5.9140123 -6.4779221 -2.780474 -235.35435 0 2244700 -235.35436 -235.35436 -2.3133079 -1.0659522 -0.21023421 -5.6637372 -235.35436 0 2244800 -235.35438 -235.35438 7.2198153 -0.49376008 -5.7754302 27.928636 -235.35438 0 2244900 -235.35456 -235.35456 -0.48603389 -0.70759777 -1.0864311 0.33592721 -235.35456 0 2245000 -235.35458 -235.35458 0.30061421 0.3192969 0.049078802 0.53346694 -235.35458 0 2245100 -235.35458 -235.35458 0.54393947 0.096399645 0.7846568 0.75076196 -235.35458 0 2245200 -235.35458 -235.35458 0.19080306 0.22615944 0.32864724 0.017602506 -235.35458 0 2245300 -235.35458 -235.35458 0.00015765326 0.011370138 0.029939488 -0.040836666 -235.35458 0 2245400 -235.35458 -235.35458 4.9160091e-05 -0.0016400706 -0.015164467 0.016952018 -235.35458 0 2245500 -235.35458 -235.35458 0.012238436 0.012476707 0.012547158 0.011691444 -235.35458 0 2245579 -235.35458 -235.35458 -0.012947849 -0.014343066 -0.01520631 -0.0092941709 -235.35458 0 Loop time of 0.49134 on 1 procs for 1137 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 = -235.351909579 -235.354579464 -235.354579464 Force two-norm initial, final = 0.616663 4.96035e-05 Force max component initial, final = 0.526131 3.25543e-05 Final line search alpha, max atom move = 1 3.25543e-05 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26231 | 0.26231 | 0.26231 | 0.0 | 53.39 Neigh | 0.13987 | 0.13987 | 0.13987 | 0.0 | 28.47 Comm | 0.029672 | 0.029672 | 0.029672 | 0.0 | 6.04 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.20 Other | | 0.05836 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 698 Dangerous builds = 610 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2245579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2245579 -235.35295 -235.35295 -77.248519 -56.967466 -53.569042 -121.20905 -235.35295 0 2245600 -235.35304 -235.35304 6.6252424 9.8302038 12.125155 -2.0796319 -235.35304 0 2245700 -235.35317 -235.35317 -11.096563 -10.257916 -9.6081613 -13.423612 -235.35317 0 2245800 -235.35323 -235.35323 -3.9382592 -6.5742339 -8.8761395 3.6355959 -235.35323 0 2245900 -235.35326 -235.35326 2.4629381 3.5431679 4.4685907 -0.62294439 -235.35326 0 2246000 -235.35328 -235.35328 -4.4910649 -4.0626447 -3.6913313 -5.7192186 -235.35328 0 2246100 -235.35329 -235.35329 -1.6864142 -2.9023927 -4.0050163 1.8481662 -235.35329 0 2246200 -235.3533 -235.3533 2.332979 2.9002933 3.4056053 0.69303844 -235.3533 0 2246300 -235.35331 -235.35331 -2.0704125 -1.4841149 -0.95382559 -3.7732971 -235.35331 0 2246400 -235.35336 -235.35336 5.5575078 5.9296819 2.483844 8.2589973 -235.35336 0 2246500 -235.35337 -235.35337 0.56558998 0.13424546 0.55410432 1.0084202 -235.35337 0 2246600 -235.35337 -235.35337 -0.25226071 -0.31818537 -0.27736239 -0.16123435 -235.35337 0 2246700 -235.35337 -235.35337 0.014115308 0.01672717 0.0076041874 0.018014565 -235.35337 0 2246800 -235.35337 -235.35337 0.0088458678 -0.0054091126 0.012847632 0.019099084 -235.35337 0 2246900 -235.35337 -235.35337 0.0044162971 0.0069852822 0.0045424509 0.0017211581 -235.35337 0 2247000 -235.35337 -235.35337 7.8821832e-06 0.00071427917 0.0010650995 -0.0017557321 -235.35337 0 2247100 -235.35337 -235.35337 -0.00015989717 -0.00014132783 -0.00016887053 -0.00016949315 -235.35337 0 2247200 -235.35337 -235.35337 -2.8979601e-09 -4.0761244e-08 -1.0169233e-08 4.2236596e-08 -235.35337 0 2247250 -235.35337 -235.35337 -3.5116063e-08 -3.8366442e-08 -4.4980278e-08 -2.2001468e-08 -235.35337 0 Loop time of 0.800385 on 1 procs for 1671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.352953791 -235.353368231 -235.353368231 Force two-norm initial, final = 0.310316 1.39664e-10 Force max component initial, final = 0.259473 9.62774e-11 Final line search alpha, max atom move = 1 9.62774e-11 Iterations, force evaluations = 1671 3342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39352 | 0.39352 | 0.39352 | 0.0 | 49.17 Neigh | 0.26541 | 0.26541 | 0.26541 | 0.0 | 33.16 Comm | 0.050357 | 0.050357 | 0.050357 | 0.0 | 6.29 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.04 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.18 Other | | 0.08932 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1286 Dangerous builds = 1144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2247250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2247250 -235.34098 -235.34098 24.676857 -1.3073233 12.248939 63.088955 -235.34098 0 2247300 -235.34143 -235.34143 -7.6343511 -8.9022756 -9.9763801 -4.0243977 -235.34143 0 2247400 -235.34145 -235.34145 -2.0944463 -0.99040295 -0.056222914 -5.2367131 -235.34145 0 2247500 -235.34146 -235.34146 2.5558674 1.9092962 1.3551535 4.4031525 -235.34146 0 2247600 -235.34146 -235.34146 -1.9667967 -2.3403192 -2.6712917 -0.8887791 -235.34146 0 2247700 -235.34149 -235.34149 0.30131072 0.28395575 0.27289819 0.34707823 -235.34149 0 2247800 -235.34149 -235.34149 -0.27350696 -0.26861713 -0.27271753 -0.27918621 -235.34149 0 2247900 -235.3415 -235.3415 -0.011924574 -0.011252575 -0.010634255 -0.013886891 -235.3415 0 2248000 -235.3415 -235.3415 0.0048400124 -0.010766192 0.047019243 -0.021733014 -235.3415 0 2248100 -235.3415 -235.3415 -0.0011978382 -0.0031204501 0.014953851 -0.015426916 -235.3415 0 2248200 -235.3415 -235.3415 -0.0014640932 -0.0053490408 -0.0022025422 0.0031593034 -235.3415 0 2248300 -235.3415 -235.3415 0.0021378165 0.0026410257 0.0024164406 0.001355983 -235.3415 0 Loop time of 0.438197 on 1 procs for 1050 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.340978586 -235.3414952 -235.3414952 Force two-norm initial, final = 0.14522 8.27497e-06 Force max component initial, final = 0.135031 5.65424e-06 Final line search alpha, max atom move = 1 5.65424e-06 Iterations, force evaluations = 1050 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23491 | 0.23491 | 0.23491 | 0.0 | 53.61 Neigh | 0.12319 | 0.12319 | 0.12319 | 0.0 | 28.11 Comm | 0.026561 | 0.026561 | 0.026561 | 0.0 | 6.06 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.04 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.18 Other | | 0.05257 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 620 Dangerous builds = 545 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2248300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2248300 -235.32311 -235.32311 167.53017 101.23134 117.91037 283.4488 -235.32311 0 2248400 -235.327 -235.327 -7.9038375 -3.5060382 -1.3693374 -18.836137 -235.327 0 2248500 -235.32718 -235.32718 8.219913 3.9780542 1.9653366 18.716348 -235.32718 0 2248600 -235.3273 -235.3273 -13.413479 -16.008936 -17.248841 -6.9826603 -235.3273 0 2248700 -235.32745 -235.32745 5.2860124 7.0880282 7.9345426 0.8354662 -235.32745 0 2248800 -235.3275 -235.3275 -8.6777084 -8.0107649 -7.721858 -10.300502 -235.3275 0 2248900 -235.32755 -235.32755 -3.9727975 -7.0646828 -8.4501255 3.5964159 -235.32755 0 2249000 -235.32759 -235.32759 3.0154053 4.4533049 5.1021344 -0.50922321 -235.32759 0 2249100 -235.32762 -235.32762 -6.5328059 -6.0102612 -5.7914193 -7.7967372 -235.32762 0 2249200 -235.32765 -235.32765 -2.7614911 -5.0723516 -6.0843645 2.8722427 -235.32765 0 2249300 -235.32767 -235.32767 2.4099303 3.6584815 4.209564 -0.63825458 -235.32767 0 2249400 -235.32772 -235.32772 -2.8945776 -4.7971108 -5.6216155 1.7349934 -235.32772 0 2249500 -235.32774 -235.32774 2.2359281 3.2801106 3.7324621 -0.30478843 -235.32774 0 2249600 -235.32775 -235.32775 -4.2195171 -3.7478764 -3.5560472 -5.3546275 -235.32775 0 2249700 -235.32776 -235.32776 -1.8435206 -3.4038306 -4.067137 1.9404057 -235.32776 0 2249800 -235.32777 -235.32777 2.2342632 3.1022136 3.4754046 0.12517143 -235.32777 0 2249900 -235.32778 -235.32778 -3.5631151 -3.1098751 -2.9265644 -4.6529058 -235.32778 0 2250000 -235.32779 -235.32779 -1.5732296 -2.9794512 -3.5724698 1.8322322 -235.32779 0 2250100 -235.3278 -235.3278 2.3443137 3.0819052 3.397743 0.55329296 -235.3278 0 2250200 -235.32781 -235.32781 -2.9849 -2.5397768 -2.3601526 -4.0547707 -235.32781 0 2250300 -235.32782 -235.32782 -1.3626821 -2.6351348 -3.1683465 1.715435 -235.32782 0 2250400 -235.32783 -235.32783 2.5603086 3.1884909 3.4572789 1.035156 -235.32783 0 2250500 -235.32784 -235.32784 -2.7338297 -2.2329173 -2.0307867 -3.9377852 -235.32784 0 2250600 -235.32784 -235.32784 -1.3026122 -2.4464986 -2.9236319 1.4622938 -235.32784 0 2250700 -235.32785 -235.32785 2.7753545 3.2879621 3.5079641 1.5301373 -235.32785 0 2250800 -235.32796 -235.32796 -14.45992 -12.145586 -11.176789 -20.057385 -235.32796 0 2250900 -235.32801 -235.32801 -0.068491177 0.032962644 -0.10651558 -0.13192059 -235.32801 0 2251000 -235.32802 -235.32802 0.023041324 -0.095436462 0.057633055 0.10692738 -235.32802 0 2251100 -235.32802 -235.32802 0.068750663 0.12537875 0.060975351 0.019897884 -235.32802 0 2251200 -235.32802 -235.32802 0.026799604 0.044977876 -0.0055456669 0.040966604 -235.32802 0 2251279 -235.32802 -235.32802 -7.0536891e-05 -6.0489217e-05 -8.2910882e-05 -6.8210576e-05 -235.32802 0 Loop time of 1.846 on 1 procs for 2979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.323110246 -235.328016199 -235.328016199 Force two-norm initial, final = 0.701996 2.70592e-07 Force max component initial, final = 0.606735 1.77532e-07 Final line search alpha, max atom move = 1 1.77532e-07 Iterations, force evaluations = 2979 5957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70739 | 0.70739 | 0.70739 | 0.0 | 38.32 Neigh | 0.84826 | 0.84826 | 0.84826 | 0.0 | 45.95 Comm | 0.12595 | 0.12595 | 0.12595 | 0.0 | 6.82 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.03 Modify | 0.0025382 | 0.0025382 | 0.0025382 | 0.0 | 0.14 Other | | 0.1614 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 4188 Dangerous builds = 3749 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2251279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2251279 -235.3153 -235.3153 191.21611 114.73875 131.68876 327.22082 -235.3153 0 2251300 -235.31879 -235.31879 -14.588894 -35.053087 -9.3866816 0.67308753 -235.31879 0 2251400 -235.31891 -235.31891 5.0209564 7.8163639 8.4037384 -1.1572331 -235.31891 0 2251500 -235.319 -235.319 -10.256055 -9.3716849 -9.1921927 -12.204287 -235.319 0 2251600 -235.31906 -235.31906 -4.1069942 -7.9513834 -8.7342164 4.364617 -235.31906 0 2251700 -235.31911 -235.31911 3.2261503 5.1078499 5.4916544 -0.92105346 -235.31911 0 2251800 -235.31915 -235.31915 -7.089441 -6.4581637 -6.3334064 -8.4767528 -235.31915 0 2251900 -235.31918 -235.31918 -2.9054467 -5.6686694 -6.2209598 3.173289 -235.31918 0 2252000 -235.31921 -235.31921 -2.0910816 1.4858574 2.1979312 -9.9570332 -235.31921 0 2252100 -235.31935 -235.31935 -1.2981901 -2.6285533 -2.8863235 1.6203064 -235.31935 0 2252200 -235.31936 -235.31936 2.7976855 3.3868355 3.5020723 1.5041488 -235.31936 0 2252300 -235.31937 -235.31937 -2.6661213 -2.0215655 -1.8982356 -4.0785628 -235.31937 0 2252400 -235.31938 -235.31938 -53.76637 -48.668496 -47.714531 -64.916082 -235.31938 0 2252500 -235.3195 -235.3195 0.71487181 1.8587608 -1.9955762 2.2814308 -235.3195 0 2252600 -235.31951 -235.31951 -0.19180807 -0.1184484 -0.56286112 0.10588531 -235.31951 0 2252700 -235.31951 -235.31951 0.30965836 0.13289544 0.34641951 0.44966014 -235.31951 0 2252800 -235.31951 -235.31951 0.10736724 0.1811668 -0.071029726 0.21196466 -235.31951 0 2252900 -235.31951 -235.31951 0.05309194 0.059486589 0.055510184 0.044279047 -235.31951 0 2253000 -235.31951 -235.31951 -0.0010900333 -0.0001068955 0.0034785148 -0.0066417192 -235.31951 0 2253068 -235.31951 -235.31951 1.3226195e-06 -2.1327665e-06 -2.0677167e-05 2.6777792e-05 -235.31951 0 Loop time of 0.928945 on 1 procs for 1789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.315303204 -235.319514815 -235.319514815 Force two-norm initial, final = 0.802986 1.63345e-07 Force max component initial, final = 0.70081 5.73372e-08 Final line search alpha, max atom move = 0.5 2.86686e-08 Iterations, force evaluations = 1789 3576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40789 | 0.40789 | 0.40789 | 0.0 | 43.91 Neigh | 0.36848 | 0.36848 | 0.36848 | 0.0 | 39.67 Comm | 0.061052 | 0.061052 | 0.061052 | 0.0 | 6.57 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.03 Modify | 0.0014558 | 0.0014558 | 0.0014558 | 0.0 | 0.16 Other | | 0.08977 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1932 Dangerous builds = 1715 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2253068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2253068 -235.3067 -235.3067 176.67955 112.85881 129.17782 288.00202 -235.3067 0 2253100 -235.3085 -235.3085 -6.5392904 -11.657003 -12.519371 4.558503 -235.3085 0 2253200 -235.3086 -235.3086 4.5316082 7.3085901 7.6145321 -1.3282976 -235.3086 0 2253300 -235.30866 -235.30866 -8.8552127 -8.0447729 -7.9184785 -10.602387 -235.30866 0 2253400 -235.30871 -235.30871 -3.2556683 -6.6127955 -6.9679668 3.8137574 -235.30871 0 2253500 -235.30874 -235.30874 2.6650959 4.3643087 4.543276 -0.91229711 -235.30874 0 2253600 -235.30877 -235.30877 -5.5780184 -5.0018678 -4.9176063 -6.8145811 -235.30877 0 2253700 -235.30879 -235.30879 -2.0486138 -4.2360029 -4.4600251 2.5501865 -235.30879 0 2253800 -235.3088 -235.3088 2.3339672 3.568308 3.6927923 -0.25919874 -235.3088 0 2253900 -235.30882 -235.30882 -4.0606593 -3.5257982 -3.4537285 -5.2024512 -235.30882 0 2254000 -235.30883 -235.30883 -1.7349339 -3.4825973 -3.6580133 1.9358088 -235.30883 0 2254100 -235.30884 -235.30884 2.4117315 3.293388 3.3779672 0.56383924 -235.30884 0 2254200 -235.30885 -235.30885 -3.0114246 -2.4797045 -2.4130158 -4.1415535 -235.30885 0 2254300 -235.30886 -235.30886 -1.3772646 -2.8142734 -2.957034 1.6395138 -235.30886 0 2254400 -235.30886 -235.30886 2.8038295 3.4397875 3.4962895 1.4754115 -235.30886 0 2254500 -235.30887 -235.30887 -2.6906576 -2.0054383 -1.9249897 -4.1415449 -235.30887 0 2254600 -235.30896 -235.30896 1.2032596 0.22746433 -0.30568607 3.6880006 -235.30896 0 2254700 -235.30898 -235.30898 -0.33921785 -0.25662443 -0.36177484 -0.39925426 -235.30898 0 2254800 -235.30898 -235.30898 0.00026164376 -0.028658817 -0.010848561 0.040292309 -235.30898 0 2254900 -235.30898 -235.30898 -0.16119702 -0.22079687 -0.22657037 -0.036223821 -235.30898 0 2255000 -235.30898 -235.30898 -0.016906688 -0.0063656284 -0.016283782 -0.028070653 -235.30898 0 2255100 -235.30898 -235.30898 -0.054770548 -0.0044911178 -0.051397549 -0.10842298 -235.30898 0 2255200 -235.30898 -235.30898 0.090051888 0.1292526 0.050599662 0.090303402 -235.30898 0 2255300 -235.30898 -235.30898 0.010691336 -0.0022404832 0.0046046878 0.029709803 -235.30898 0 2255400 -235.30898 -235.30898 0.024047142 0.049510024 -0.018414772 0.041046173 -235.30898 0 2255500 -235.30898 -235.30898 0.017032774 0.040368645 0.025317329 -0.014587651 -235.30898 0 2255600 -235.30898 -235.30898 -0.00069122156 -4.1139897e-05 -0.00026542871 -0.0017670961 -235.30898 0 2255688 -235.30898 -235.30898 -0.0027945251 -0.0050922133 -0.0021782701 -0.0011130917 -235.30898 0 Loop time of 1.32569 on 1 procs for 2620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.306700621 -235.308983526 -235.308983526 Force two-norm initial, final = 0.723672 1.21587e-05 Force max component initial, final = 0.617089 1.09168e-05 Final line search alpha, max atom move = 1 1.09168e-05 Iterations, force evaluations = 2620 5240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6036 | 0.6036 | 0.6036 | 0.0 | 45.53 Neigh | 0.49826 | 0.49826 | 0.49826 | 0.0 | 37.59 Comm | 0.086258 | 0.086258 | 0.086258 | 0.0 | 6.51 Output | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.03 Modify | 0.0021827 | 0.0021827 | 0.0021827 | 0.0 | 0.16 Other | | 0.1349 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2568 Dangerous builds = 2300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2255688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2255688 -235.29075 -235.29075 164.70783 103.05028 131.11075 259.96246 -235.29075 0 2255700 -235.2918 -235.2918 -14.310913 -24.801976 -19.216922 1.0861602 -235.2918 0 2255800 -235.29193 -235.29193 -5.3363741 -1.8713669 -1.7435772 -12.394178 -235.29193 0 2255900 -235.29198 -235.29198 5.3159149 2.869348 2.7806793 10.297717 -235.29198 0 2256000 -235.29202 -235.29202 -7.003111 -8.6943038 -8.6669751 -3.648054 -235.29202 0 2256100 -235.29218 -235.29218 -2.5943499 -3.6871577 -4.2371678 0.1412759 -235.29218 0 2256200 -235.29221 -235.29221 0.74373328 0.81800115 -1.4763313 2.88953 -235.29221 0 2256300 -235.29222 -235.29222 0.056571322 0.059257637 0.052224742 0.058231589 -235.29222 0 2256400 -235.29222 -235.29222 -0.091860223 0.046800678 -0.11354994 -0.20883141 -235.29222 0 2256500 -235.29222 -235.29222 -0.003139873 -0.0085847539 0.0082930725 -0.0091279377 -235.29222 0 2256600 -235.29222 -235.29222 -0.01090676 -0.0097268759 -0.011898059 -0.011095346 -235.29222 0 2256700 -235.29222 -235.29222 -0.009094439 -0.0050389192 -0.013092408 -0.0091519899 -235.29222 0 2256800 -235.29222 -235.29222 -0.00031706084 -0.00030334525 -0.00036100035 -0.00028683693 -235.29222 0 2256862 -235.29222 -235.29222 -1.0750766e-06 -1.2645885e-06 -1.458746e-06 -5.0189543e-07 -235.29222 0 Loop time of 0.497792 on 1 procs for 1174 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 = -235.29074708 -235.292218115 -235.292218115 Force two-norm initial, final = 0.665743 5.47558e-09 Force max component initial, final = 0.5572 3.12704e-09 Final line search alpha, max atom move = 1 3.12704e-09 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26315 | 0.26315 | 0.26315 | 0.0 | 52.86 Neigh | 0.1438 | 0.1438 | 0.1438 | 0.0 | 28.89 Comm | 0.030709 | 0.030709 | 0.030709 | 0.0 | 6.17 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.04 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.19 Other | | 0.05897 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 732 Dangerous builds = 642 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2256862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2256862 -235.26617 -235.26617 154.45879 90.653582 123.24243 249.48036 -235.26617 0 2256900 -235.26717 -235.26717 -10.781766 -10.155784 -10.090984 -12.09853 -235.26717 0 2257000 -235.26723 -235.26723 -3.6408528 -7.7621602 -7.3806912 4.220293 -235.26723 0 2257100 -235.26726 -235.26726 2.8752496 4.8098284 4.6254878 -0.80956724 -235.26726 0 2257200 -235.26729 -235.26729 -5.5459182 -4.9413361 -4.926915 -6.7695034 -235.26729 0 2257300 -235.26732 -235.26732 -4.8044807 -5.9817595 -5.8251599 -2.6065227 -235.26732 0 2257400 -235.26733 -235.26733 -1.8502437 -0.25109194 -0.36556814 -4.9340709 -235.26733 0 2257500 -235.26734 -235.26734 2.8127154 1.6132598 1.690745 5.1341413 -235.26734 0 2257600 -235.26742 -235.26742 -1.0054386 -0.64293263 -0.66432671 -1.7090565 -235.26742 0 2257700 -235.26745 -235.26745 -0.56708267 -1.1306706 0.15549805 -0.72607549 -235.26745 0 2257800 -235.26745 -235.26745 0.23043563 0.30587561 0.13928226 0.24614901 -235.26745 0 2257900 -235.26745 -235.26745 -0.48390678 -0.57993332 -0.26021142 -0.6115756 -235.26745 0 2258000 -235.26745 -235.26745 0.036002932 0.040406694 0.028335459 0.039266642 -235.26745 0 2258100 -235.26745 -235.26745 0.0037569473 0.0041329857 0.0038086456 0.0033292107 -235.26745 0 2258200 -235.26745 -235.26745 -3.6004572e-05 -2.6422941e-05 -0.00010955017 2.7959398e-05 -235.26745 0 2258300 -235.26745 -235.26745 -1.9128861e-05 -3.4711705e-05 -1.8776685e-05 -3.8981916e-06 -235.26745 0 2258400 -235.26745 -235.26745 2.8564081e-06 2.8803173e-06 3.0133803e-06 2.6755268e-06 -235.26745 0 2258500 -235.26745 -235.26745 -9.9258953e-08 2.1424893e-07 -5.9973058e-07 8.7704798e-08 -235.26745 0 2258600 -235.26745 -235.26745 -3.9576115e-08 4.4351509e-08 -7.9362189e-08 -8.3717667e-08 -235.26745 0 2258688 -235.26745 -235.26745 4.3737746e-08 6.9721333e-08 -1.5926933e-08 7.7418837e-08 -235.26745 0 Loop time of 0.796001 on 1 procs for 1826 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 = -235.266167516 -235.267452749 -235.267452749 Force two-norm initial, final = 0.630912 2.26566e-10 Force max component initial, final = 0.534889 1.65977e-10 Final line search alpha, max atom move = 1 1.65977e-10 Iterations, force evaluations = 1826 3650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39891 | 0.39891 | 0.39891 | 0.0 | 50.11 Neigh | 0.25349 | 0.25349 | 0.25349 | 0.0 | 31.85 Comm | 0.050166 | 0.050166 | 0.050166 | 0.0 | 6.30 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.04 Modify | 0.0015457 | 0.0015457 | 0.0015457 | 0.0 | 0.19 Other | | 0.09159 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 1280 Dangerous builds = 1146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2258688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2258688 -235.23532 -235.23532 156.09576 85.722466 112.9023 269.66252 -235.23532 0 2258700 -235.2366 -235.2366 -22.276382 -28.565874 -33.486355 -4.776917 -235.2366 0 2258800 -235.23673 -235.23673 -5.1130299 -1.2050714 -1.9188604 -12.215158 -235.23673 0 2258900 -235.23678 -235.23678 5.1072689 2.041696 2.5973656 10.682745 -235.23678 0 2259000 -235.23682 -235.23682 -7.2389551 -9.238123 -8.7629503 -3.7157921 -235.23682 0 2259100 -235.23699 -235.23699 -0.38948421 5.7023761 4.8736701 -11.744499 -235.23699 0 2259200 -235.23702 -235.23702 -0.046764434 0.017843798 0.094236051 -0.25237315 -235.23702 0 2259300 -235.23703 -235.23703 -0.20121023 -0.38616593 0.25834677 -0.47581153 -235.23703 0 2259400 -235.23703 -235.23703 0.026860024 0.022368797 0.053435857 0.0047754182 -235.23703 0 2259500 -235.23703 -235.23703 0.028880045 0.033539282 0.018458208 0.034642644 -235.23703 0 2259600 -235.23703 -235.23703 0.0090108549 0.0051300922 0.012507841 0.0093946317 -235.23703 0 2259700 -235.23703 -235.23703 0.010110239 0.0041256417 0.02094747 0.0052576044 -235.23703 0 2259800 -235.23703 -235.23703 -0.0024224387 -0.0070678402 0.0052176797 -0.0054171557 -235.23703 0 2259900 -235.23703 -235.23703 -1.1541866e-05 -3.6177468e-05 -1.417846e-05 1.5730329e-05 -235.23703 0 2260000 -235.23703 -235.23703 -1.4943493e-07 7.9128897e-07 9.1208631e-09 -1.2487146e-06 -235.23703 0 2260072 -235.23703 -235.23703 1.263726e-09 -1.4168029e-08 5.7022995e-09 1.2256907e-08 -235.23703 0 Loop time of 0.569064 on 1 procs for 1384 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.235316988 -235.237031529 -235.237031529 Force two-norm initial, final = 0.65802 4.2848e-11 Force max component initial, final = 0.578318 3.04006e-11 Final line search alpha, max atom move = 1 3.04006e-11 Iterations, force evaluations = 1384 2768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31481 | 0.31481 | 0.31481 | 0.0 | 55.32 Neigh | 0.14578 | 0.14578 | 0.14578 | 0.0 | 25.62 Comm | 0.034276 | 0.034276 | 0.034276 | 0.0 | 6.02 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.04 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.24 Other | | 0.07261 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 733 Dangerous builds = 639 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2260072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2260072 -235.24973 -235.24973 -116.88864 -59.986476 -77.117232 -213.56221 -235.24973 0 2260100 -235.25126 -235.25126 5.7562197 4.9140932 0.54586717 11.808699 -235.25126 0 2260200 -235.25148 -235.25148 -0.42564884 -3.8075063 -3.8370454 6.3676052 -235.25148 0 2260300 -235.25151 -235.25151 -4.5497662 -3.0216946 -3.3582231 -7.2693809 -235.25151 0 2260400 -235.25152 -235.25152 1.0121167 0.20179132 1.3353133 1.4992455 -235.25152 0 2260500 -235.25152 -235.25152 0.024313467 -0.0044615933 0.025466523 0.051935472 -235.25152 0 2260600 -235.25152 -235.25152 -0.00017259626 -1.8884059e-05 -0.000191998 -0.00030690672 -235.25152 0 2260700 -235.25152 -235.25152 -9.7861961e-05 -0.00010331571 -9.8188338e-05 -9.2081831e-05 -235.25152 0 2260721 -235.25152 -235.25152 3.8553612e-05 3.1812808e-05 2.8183959e-05 5.566407e-05 -235.25152 0 Loop time of 0.229565 on 1 procs for 649 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 = -235.249726731 -235.251516016 -235.251516016 Force two-norm initial, final = 0.51038 1.54069e-07 Force max component initial, final = 0.458136 1.19423e-07 Final line search alpha, max atom move = 1 1.19423e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14314 | 0.14314 | 0.14314 | 0.0 | 62.35 Neigh | 0.041921 | 0.041921 | 0.041921 | 0.0 | 18.26 Comm | 0.012561 | 0.012561 | 0.012561 | 0.0 | 5.47 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.05 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.21 Other | | 0.03135 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 197 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2260721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2260721 -235.21923 -235.21923 151.44499 92.627577 90.421585 271.28581 -235.21923 0 2260800 -235.2209 -235.2209 -7.2431758 -1.8645349 -2.6422009 -17.222792 -235.2209 0 2260900 -235.221 -235.221 6.1383399 2.7287574 3.1890982 12.497164 -235.221 0 2261000 -235.22105 -235.22105 -8.0691439 -10.214846 -9.7863614 -4.2062246 -235.22105 0 2261100 -235.22115 -235.22115 -5.2293517 -8.2059583 -7.6741593 0.19206248 -235.22115 0 2261200 -235.22127 -235.22127 11.711372 6.6285435 9.1154831 19.390091 -235.22127 0 2261300 -235.2213 -235.2213 -0.20476273 -0.20405621 0.024734587 -0.43496656 -235.2213 0 2261400 -235.2213 -235.2213 -0.033531883 -0.0043867968 -0.014741492 -0.08146736 -235.2213 0 2261500 -235.2213 -235.2213 0.024633106 0.019226756 0.024850828 0.029821735 -235.2213 0 2261600 -235.2213 -235.2213 0.0057967533 0.0063590624 0.0069699397 0.0040612577 -235.2213 0 2261700 -235.2213 -235.2213 0.022652643 0.016746084 0.029027968 0.022183877 -235.2213 0 2261800 -235.2213 -235.2213 -0.010019596 -0.0030645452 -0.00095797904 -0.026036264 -235.2213 0 2261900 -235.2213 -235.2213 -0.0044835256 0.00064019639 -0.00069940803 -0.013391365 -235.2213 0 2262000 -235.2213 -235.2213 0.00031434937 0.00015405402 0.00023568859 0.0005533055 -235.2213 0 2262100 -235.2213 -235.2213 -0.00076204527 -0.00067553727 -0.00063727849 -0.00097332007 -235.2213 0 2262158 -235.2213 -235.2213 -1.3688737e-07 7.5951803e-06 -7.3831741e-06 -6.2266831e-07 -235.2213 0 Loop time of 0.556023 on 1 procs for 1437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.219227547 -235.221304921 -235.221304921 Force two-norm initial, final = 0.650138 4.29377e-08 Force max component initial, final = 0.581818 1.62968e-08 Final line search alpha, max atom move = 0.5 8.14838e-09 Iterations, force evaluations = 1437 2873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30118 | 0.30118 | 0.30118 | 0.0 | 54.17 Neigh | 0.15374 | 0.15374 | 0.15374 | 0.0 | 27.65 Comm | 0.032974 | 0.032974 | 0.032974 | 0.0 | 5.93 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.04 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.21 Other | | 0.06674 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 790 Dangerous builds = 687 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2262158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2262158 -235.1956 -235.1956 197.6183 154.54892 95.446462 342.85953 -235.1956 0 2262200 -235.1996 -235.1996 -3.8776852 0.93110504 -1.6188503 -10.94531 -235.1996 0 2262300 -235.19967 -235.19967 5.8422517 2.4512853 2.9233734 12.152096 -235.19967 0 2262400 -235.19972 -235.19972 -8.8622745 -11.207144 -10.788083 -4.5915963 -235.19972 0 2262500 -235.19976 -235.19976 -3.7248574 -0.97122586 -1.3541121 -8.8492341 -235.19976 0 2262600 -235.1998 -235.1998 4.218831 1.834492 2.1665411 8.6554599 -235.1998 0 2262700 -235.19983 -235.19983 -6.5356584 -8.2652117 -7.9548179 -3.3869457 -235.19983 0 2262800 -235.19985 -235.19985 -2.9468035 -0.76722307 -1.0721915 -7.000996 -235.19985 0 2262900 -235.20007 -235.20007 -2.956694 12.864576 16.390187 -38.124845 -235.20007 0 2263000 -235.20013 -235.20013 -0.85540691 -0.69916105 -0.94866156 -0.91839811 -235.20013 0 2263100 -235.20014 -235.20014 0.019655737 0.045455971 -0.13036429 0.14387552 -235.20014 0 2263200 -235.20015 -235.20015 0.015809453 -0.080941339 0.041538948 0.08683075 -235.20015 0 2263300 -235.20015 -235.20015 -0.11144542 -0.078786692 -0.17479299 -0.08075657 -235.20015 0 2263400 -235.20015 -235.20015 0.0039643228 0.003620647 0.00090638037 0.0073659412 -235.20015 0 2263488 -235.20015 -235.20015 0.0001516947 -0.00068808245 0.00093659131 0.00020657525 -235.20015 0 Loop time of 0.665377 on 1 procs for 1330 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195599793 -235.200146276 -235.200146276 Force two-norm initial, final = 0.841249 2.67152e-06 Force max component initial, final = 0.735549 2.01073e-06 Final line search alpha, max atom move = 1 2.01073e-06 Iterations, force evaluations = 1330 2659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29867 | 0.29867 | 0.29867 | 0.0 | 44.89 Neigh | 0.25694 | 0.25694 | 0.25694 | 0.0 | 38.62 Comm | 0.042024 | 0.042024 | 0.042024 | 0.0 | 6.32 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.04 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.17 Other | | 0.06638 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1286 Dangerous builds = 1123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2263488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2263488 -235.19179 -235.19179 185.63175 167.76742 80.736042 308.39179 -235.19179 0 2263500 -235.19378 -235.19378 -29.725772 -61.956035 -5.9612335 -21.260049 -235.19378 0 2263600 -235.19473 -235.19473 -5.2077317 -10.62811 -10.858332 5.863247 -235.19473 0 2263700 -235.1948 -235.1948 4.1007106 6.5454079 6.653138 -0.89641426 -235.1948 0 2263800 -235.19485 -235.19485 -7.8514161 -7.1591581 -7.0375911 -9.3574992 -235.19485 0 2263900 -235.19507 -235.19507 -7.8362496 0.30040347 0.78015808 -24.58931 -235.19507 0 2264000 -235.19514 -235.19514 2.022984 2.7203897 2.1612118 1.1873505 -235.19514 0 2264100 -235.19514 -235.19514 0.89439157 2.7658715 0.062290026 -0.14498683 -235.19514 0 2264200 -235.19515 -235.19515 -0.11915475 -0.11670838 -0.018985089 -0.22177077 -235.19515 0 2264300 -235.19515 -235.19515 -0.0082868524 -0.0096622135 -0.00075532495 -0.014443019 -235.19515 0 2264400 -235.19515 -235.19515 -0.0020008289 -0.0040054605 -0.0076993211 0.0057022948 -235.19515 0 2264500 -235.19515 -235.19515 -0.0017838234 -0.0018951157 -0.0054943312 0.0020379767 -235.19515 0 2264600 -235.19515 -235.19515 -0.0032560584 -0.00089899224 -0.0021329202 -0.0067362626 -235.19515 0 2264700 -235.19515 -235.19515 -1.0236602e-06 1.103656e-05 1.9030829e-05 -3.313837e-05 -235.19515 0 2264706 -235.19515 -235.19515 -0.00019278163 -0.00020597746 -0.00021747046 -0.00015489697 -235.19515 0 Loop time of 0.517727 on 1 procs for 1218 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191786693 -235.195145874 -235.195145874 Force two-norm initial, final = 0.78102 7.35019e-07 Force max component initial, final = 0.661903 4.67054e-07 Final line search alpha, max atom move = 1 4.67054e-07 Iterations, force evaluations = 1218 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27737 | 0.27737 | 0.27737 | 0.0 | 53.57 Neigh | 0.14683 | 0.14683 | 0.14683 | 0.0 | 28.36 Comm | 0.030312 | 0.030312 | 0.030312 | 0.0 | 5.85 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.05 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.22 Other | | 0.06185 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 722 Dangerous builds = 640 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2264706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2264706 -235.19429 -235.19429 70.479004 55.909501 43.647757 111.87975 -235.19429 0 2264800 -235.19453 -235.19453 -2.8429994 -3.2453722 -1.5212039 -3.7624222 -235.19453 0 2264900 -235.19454 -235.19454 0.80877639 0.66777972 0.51305058 1.2454989 -235.19454 0 2265000 -235.19454 -235.19454 0.11841681 0.1559024 0.089771669 0.10957637 -235.19454 0 2265100 -235.19454 -235.19454 -0.013284456 0.036521444 0.0031020581 -0.079476869 -235.19454 0 2265200 -235.19454 -235.19454 -0.0037561343 -0.0066399882 -0.0066243063 0.0019958915 -235.19454 0 2265300 -235.19454 -235.19454 -0.0036850636 -0.0027556289 -0.0033545029 -0.0049450589 -235.19454 0 2265400 -235.19454 -235.19454 -0.0046429349 -0.0056344705 -0.0051361171 -0.003158217 -235.19454 0 2265431 -235.19454 -235.19454 -1.3104998e-05 -7.0180025e-05 -1.5817804e-05 4.6682836e-05 -235.19454 0 Loop time of 0.260081 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.194287473 -235.194540621 -235.194540621 Force two-norm initial, final = 0.285833 3.24783e-07 Force max component initial, final = 0.24021 1.50699e-07 Final line search alpha, max atom move = 0.5 7.53493e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17779 | 0.17779 | 0.17779 | 0.0 | 68.36 Neigh | 0.028179 | 0.028179 | 0.028179 | 0.0 | 10.83 Comm | 0.013541 | 0.013541 | 0.013541 | 0.0 | 5.21 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.05 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.27 Other | | 0.03976 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 110 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2265431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2265431 -235.19391 -235.19391 46.033619 36.077032 28.641063 73.38276 -235.19391 0 2265500 -235.19399 -235.19399 2.550849 3.9520845 3.9975064 -0.29704377 -235.19399 0 2265600 -235.194 -235.194 -2.843843 -2.2981176 -2.2273515 -4.0060598 -235.194 0 2265700 -235.19401 -235.19401 -0.037535445 -0.25622413 -0.27035492 0.41397271 -235.19401 0 2265800 -235.19402 -235.19402 3.1261298 3.6354394 2.5306483 3.2123015 -235.19402 0 2265900 -235.19402 -235.19402 -0.17543376 0.43815428 -0.35698553 -0.60747004 -235.19402 0 2266000 -235.19402 -235.19402 -0.0093877359 -0.027572041 0.015448397 -0.016039564 -235.19402 0 2266100 -235.19402 -235.19402 -0.00061802871 -0.0012974332 -0.00039669692 -0.00015995602 -235.19402 0 2266200 -235.19402 -235.19402 -5.3887742e-06 0.0019164633 -0.0010127943 -0.00091983534 -235.19402 0 2266262 -235.19402 -235.19402 -0.00050815787 -0.00064034116 -0.00049661482 -0.00038751764 -235.19402 0 Loop time of 0.315996 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193908436 -235.194020871 -235.194020871 Force two-norm initial, final = 0.187066 1.93839e-06 Force max component initial, final = 0.157572 1.3751e-06 Final line search alpha, max atom move = 1 1.3751e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17359 | 0.17359 | 0.17359 | 0.0 | 54.94 Neigh | 0.085533 | 0.085533 | 0.085533 | 0.0 | 27.07 Comm | 0.018476 | 0.018476 | 0.018476 | 0.0 | 5.85 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.05 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.20 Other | | 0.0376 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 446 Dangerous builds = 389 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2266262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2266262 -235.19377 -235.19377 20.121011 15.773779 12.581544 32.00771 -235.19377 0 2266300 -235.19379 -235.19379 -0.26759215 -1.1909303 -0.95100973 1.3391636 -235.19379 0 2266400 -235.19379 -235.19379 -0.083153847 0.10232293 -0.019398099 -0.33238637 -235.19379 0 2266500 -235.19379 -235.19379 -0.0091141946 -0.021969151 0.00031074279 -0.005684176 -235.19379 0 2266600 -235.19379 -235.19379 -0.019090892 -0.020976244 -0.032673649 -0.0036227828 -235.19379 0 2266686 -235.19379 -235.19379 -0.0013362028 -0.0013971048 -0.0018089599 -0.00080254361 -235.19379 0 Loop time of 0.128688 on 1 procs for 424 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193770062 -235.193791207 -235.193791207 Force two-norm initial, final = 0.0816929 6.18645e-06 Force max component initial, final = 0.0687338 3.88473e-06 Final line search alpha, max atom move = 1 3.88473e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095277 | 0.095277 | 0.095277 | 0.0 | 74.04 Neigh | 0.0059133 | 0.0059133 | 0.0059133 | 0.0 | 4.60 Comm | 0.0063343 | 0.0063343 | 0.0063343 | 0.0 | 4.92 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.06 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.27 Other | | 0.02074 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2266686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2266686 -235.19386 -235.19386 -6.2141643 -4.883343 -3.8925723 -9.8665775 -235.19386 0 2266700 -235.19386 -235.19386 0.82532178 1.9101977 0.26492402 0.30084356 -235.19386 0 2266800 -235.19386 -235.19386 -0.026118414 -0.035033247 -0.011483243 -0.031838752 -235.19386 0 2266900 -235.19386 -235.19386 -0.037012641 -0.064576924 -0.033834609 -0.012626389 -235.19386 0 2267000 -235.19386 -235.19386 -0.062330904 -0.034874902 -0.065220382 -0.086897426 -235.19386 0 2267100 -235.19386 -235.19386 -0.059848597 -0.036856561 -0.07402142 -0.068667811 -235.19386 0 2267200 -235.19386 -235.19386 -0.009221769 -0.038878501 -0.00019145717 0.011404652 -235.19386 0 2267300 -235.19386 -235.19386 -0.0045847928 -0.010786393 -0.001128086 -0.0018398998 -235.19386 0 2267400 -235.19386 -235.19386 0.0010289209 0.001817716 0.00028145859 0.00098758801 -235.19386 0 2267437 -235.19386 -235.19386 3.3784852e-05 0.00034237426 -0.00014556384 -9.5455863e-05 -235.19386 0 Loop time of 0.230117 on 1 procs for 751 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 = -235.193860568 -235.19386258 -235.19386258 Force two-norm initial, final = 0.0252107 9.54976e-07 Force max component initial, final = 0.0211882 7.35232e-07 Final line search alpha, max atom move = 1 7.35232e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17879 | 0.17879 | 0.17879 | 0.0 | 77.70 Neigh | 0.0017333 | 0.0017333 | 0.0017333 | 0.0 | 0.75 Comm | 0.010655 | 0.010655 | 0.010655 | 0.0 | 4.63 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.08 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.28 Other | | 0.0381 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2267437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2267437 -235.19418 -235.19418 -32.021108 -25.248896 -20.016558 -50.797871 -235.19418 0 2267500 -235.19423 -235.19423 -3.0811581 -3.5949759 -3.8961957 -1.7523027 -235.19423 0 2267600 -235.19423 -235.19423 -1.5692954 -1.6301335 -1.726291 -1.3514617 -235.19423 0 2267700 -235.19423 -235.19423 0.19815232 0.22680499 0.14473667 0.22291529 -235.19423 0 2267800 -235.19423 -235.19423 -0.0012061873 -0.013986719 0.0023522177 0.0080159395 -235.19423 0 2267900 -235.19423 -235.19423 0.0039845608 0.0047748313 0.0025775423 0.0046013087 -235.19423 0 2268000 -235.19423 -235.19423 0.00050335717 0.00058652446 0.00044401773 0.00047952933 -235.19423 0 2268100 -235.19423 -235.19423 2.1729533e-05 -6.7684325e-06 5.6900517e-05 1.5056515e-05 -235.19423 0 2268148 -235.19423 -235.19423 -8.3741441e-07 2.4498516e-05 -3.6529761e-05 9.519002e-06 -235.19423 0 Loop time of 0.21983 on 1 procs for 711 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 = -235.194177466 -235.194231565 -235.194231565 Force two-norm initial, final = 0.129866 1.24653e-07 Force max component initial, final = 0.109086 7.84413e-08 Final line search alpha, max atom move = 0.5 3.92207e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16041 | 0.16041 | 0.16041 | 0.0 | 72.97 Neigh | 0.013857 | 0.013857 | 0.013857 | 0.0 | 6.30 Comm | 0.010783 | 0.010783 | 0.010783 | 0.0 | 4.91 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.05 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.27 Other | | 0.03407 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 62 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2268148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2268148 -235.19469 -235.19469 -55.231592 -43.677778 -34.170345 -87.846653 -235.19469 0 2268200 -235.19477 -235.19477 -9.4677202 -12.107159 -12.143226 -4.1527761 -235.19477 0 2268300 -235.19481 -235.19481 -2.8637112 -1.251305 -1.1656703 -6.1741584 -235.19481 0 2268400 -235.19482 -235.19482 2.9095126 1.8824697 1.7913937 5.0546744 -235.19482 0 2268500 -235.19483 -235.19483 -1.6514642 -2.229415 -2.2469695 -0.47800801 -235.19483 0 2268600 -235.19485 -235.19485 1.7322781 1.1544106 2.4403332 1.6020907 -235.19485 0 2268700 -235.19485 -235.19485 0.002232841 0.0091860295 -0.020349442 0.017861935 -235.19485 0 2268800 -235.19485 -235.19485 0.014024201 0.012738837 0.034166099 -0.0048323321 -235.19485 0 2268900 -235.19485 -235.19485 0.0014480199 0.0016873764 0.0021068065 0.00054987663 -235.19485 0 2268987 -235.19485 -235.19485 -0.0048309998 -0.0056102551 -0.0052614176 -0.0036213267 -235.19485 0 Loop time of 0.407245 on 1 procs for 839 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 = -235.194692177 -235.19485448 -235.19485448 Force two-norm initial, final = 0.224211 1.90204e-05 Force max component initial, final = 0.188638 1.20459e-05 Final line search alpha, max atom move = 1 1.20459e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19882 | 0.19882 | 0.19882 | 0.0 | 48.82 Neigh | 0.13955 | 0.13955 | 0.13955 | 0.0 | 34.27 Comm | 0.025014 | 0.025014 | 0.025014 | 0.0 | 6.14 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.05 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.17 Other | | 0.04298 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 720 Dangerous builds = 675 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2268987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2268987 -235.1953 -235.1953 -95.198212 -81.455364 -53.391035 -150.74824 -235.1953 0 2269000 -235.19579 -235.19579 -6.0300941 -12.115373 -11.050511 5.0756009 -235.19579 0 2269100 -235.19584 -235.19584 2.0541654 4.5617258 4.3517862 -2.7510159 -235.19584 0 2269200 -235.19586 -235.19586 -4.5366582 -3.9534841 -3.9666866 -5.6898039 -235.19586 0 2269300 -235.19588 -235.19588 -1.839461 -3.9081844 -3.7461748 2.1359761 -235.19588 0 2269400 -235.19595 -235.19595 -1.9031309 0.66625991 0.49677959 -6.8724322 -235.19595 0 2269500 -235.19596 -235.19596 0.17014991 0.12958901 0.16447162 0.21638911 -235.19596 0 2269600 -235.19597 -235.19597 0.064326962 0.036113909 0.11539098 0.041475993 -235.19597 0 2269700 -235.19597 -235.19597 0.0014859942 0.020280244 -0.0027262621 -0.013095999 -235.19597 0 2269800 -235.19597 -235.19597 -0.010922878 -0.022686818 -0.015310001 0.0052281853 -235.19597 0 2269900 -235.19597 -235.19597 -0.0011770447 0.006653209 -0.0076126447 -0.0025716984 -235.19597 0 2270000 -235.19597 -235.19597 -0.0010479458 0.0028850023 -0.0028220492 -0.0032067907 -235.19597 0 2270100 -235.19597 -235.19597 -1.5591106e-06 -0.00081231464 -0.00084417476 0.0016518121 -235.19597 0 2270109 -235.19597 -235.19597 0.0044871677 0.0054036838 0.0051455012 0.0029123181 -235.19597 0 Loop time of 0.481652 on 1 procs for 1122 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195302222 -235.195965515 -235.195965515 Force two-norm initial, final = 0.38761 1.72231e-05 Force max component initial, final = 0.323683 1.16009e-05 Final line search alpha, max atom move = 1 1.16009e-05 Iterations, force evaluations = 1122 2243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24475 | 0.24475 | 0.24475 | 0.0 | 50.81 Neigh | 0.15392 | 0.15392 | 0.15392 | 0.0 | 31.96 Comm | 0.028967 | 0.028967 | 0.028967 | 0.0 | 6.01 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.04 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.18 Other | | 0.05297 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 758 Dangerous builds = 712 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2270109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2270109 -235.20362 -235.20362 -188.81152 -171.03409 -81.348799 -314.05167 -235.20362 0 2270200 -235.20585 -235.20585 -26.247659 -7.1693097 -11.132395 -60.441273 -235.20585 0 2270300 -235.2068 -235.2068 22.236145 12.805323 14.493106 39.410007 -235.2068 0 2270400 -235.20725 -235.20725 -22.344741 -28.335679 -26.944736 -11.75381 -235.20725 0 2270500 -235.20749 -235.20749 -8.8983914 -2.7480479 -3.8907341 -20.056392 -235.20749 0 2270600 -235.20762 -235.20762 8.9633272 5.0311682 5.684076 16.174737 -235.20762 0 2270700 -235.20771 -235.20771 -10.767418 -13.670163 -13.023379 -5.608712 -235.20771 0 2270800 -235.20777 -235.20777 -5.0275418 -1.4350358 -2.0787909 -11.568799 -235.20777 0 2270900 -235.20815 -235.20815 -3.5646232 -4.4420047 -4.2604553 -1.9914096 -235.20815 0 2271000 -235.20819 -235.20819 -1.6747366 -0.92431868 -1.1806387 -2.9192524 -235.20819 0 2271100 -235.2082 -235.2082 -0.018596494 -0.0011102596 0.005431133 -0.060110354 -235.2082 0 2271200 -235.2082 -235.2082 0.072007665 0.058488245 0.041076534 0.11645822 -235.2082 0 2271300 -235.2082 -235.2082 0.096810586 0.05612774 0.067088526 0.16721549 -235.2082 0 2271400 -235.2082 -235.2082 0.030612635 0.053930707 0.026484731 0.011422468 -235.2082 0 2271432 -235.2082 -235.2082 0.0098200429 0.0054051717 0.016159388 0.0078955696 -235.2082 0 Loop time of 0.729154 on 1 procs for 1323 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203616233 -235.208196406 -235.208196406 Force two-norm initial, final = 0.794863 4.57452e-05 Force max component initial, final = 0.674201 3.46627e-05 Final line search alpha, max atom move = 1 3.46627e-05 Iterations, force evaluations = 1323 2646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31438 | 0.31438 | 0.31438 | 0.0 | 43.12 Neigh | 0.29724 | 0.29724 | 0.29724 | 0.0 | 40.76 Comm | 0.046579 | 0.046579 | 0.046579 | 0.0 | 6.39 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.03 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.15 Other | | 0.06961 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1400 Dangerous builds = 1243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2271432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2271432 -235.2317 -235.2317 -183.38816 -142.05496 -92.640424 -315.4691 -235.2317 0 2271500 -235.23336 -235.23336 15.687791 31.677157 28.465087 -13.07887 -235.23336 0 2271600 -235.23488 -235.23488 -5.418615 -4.5503378 -4.5868545 -7.1186527 -235.23488 0 2271700 -235.23492 -235.23492 -1.5613112 -5.0435865 -4.5792949 4.9389479 -235.23492 0 2271800 -235.23495 -235.23495 3.7396409 5.2577373 5.0115348 0.94965053 -235.23495 0 2271900 -235.23497 -235.23497 -5.0579592 -4.3528903 -4.3801575 -6.4408298 -235.23497 0 2272000 -235.23499 -235.23499 -1.9516169 -4.2696388 -3.953401 2.3681891 -235.23499 0 2272100 -235.235 -235.235 2.3498249 3.7348528 3.5255691 -0.21094721 -235.235 0 2272200 -235.23516 -235.23516 -0.19660632 -0.53951812 -0.5082548 0.45795395 -235.23516 0 2272300 -235.2352 -235.2352 -0.43420889 -3.3748604 -2.9823178 5.0545515 -235.2352 0 2272400 -235.2352 -235.2352 -0.6709563 -0.81360559 -1.0444503 -0.15481303 -235.2352 0 2272500 -235.23521 -235.23521 -0.56997191 -0.69353489 -0.38933066 -0.6270502 -235.23521 0 2272600 -235.23521 -235.23521 -0.016628439 0.0018834353 -0.091578742 0.039809991 -235.23521 0 2272700 -235.23521 -235.23521 -0.022497462 -0.01668468 -0.015012477 -0.035795229 -235.23521 0 2272800 -235.23521 -235.23521 -0.017802929 -0.023747796 -0.0018822094 -0.027778781 -235.23521 0 2272900 -235.23521 -235.23521 -0.026000523 -0.028985644 -0.030914414 -0.018101511 -235.23521 0 2273000 -235.23521 -235.23521 0.013327976 0.019732761 0.017138517 0.0031126481 -235.23521 0 2273100 -235.23521 -235.23521 -0.00023944319 -0.00077552469 -0.00047041157 0.00052760669 -235.23521 0 2273200 -235.23521 -235.23521 -0.00017782532 9.6871528e-05 -0.00049923925 -0.00013110823 -235.23521 0 2273300 -235.23521 -235.23521 -9.551178e-06 -6.626017e-06 -7.176521e-06 -1.4850996e-05 -235.23521 0 2273314 -235.23521 -235.23521 -8.4974992e-08 -6.1159331e-07 -4.8553396e-07 8.422023e-07 -235.23521 0 Loop time of 0.872762 on 1 procs for 1882 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.23170434 -235.2352082 -235.2352082 Force two-norm initial, final = 0.775591 2.94259e-09 Force max component initial, final = 0.67694 1.80745e-09 Final line search alpha, max atom move = 1 1.80745e-09 Iterations, force evaluations = 1882 3762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43139 | 0.43139 | 0.43139 | 0.0 | 49.43 Neigh | 0.29479 | 0.29479 | 0.29479 | 0.0 | 33.78 Comm | 0.052761 | 0.052761 | 0.052761 | 0.0 | 6.05 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.04 Modify | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 0.18 Other | | 0.09191 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1454 Dangerous builds = 1342 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2273314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2273314 -235.26429 -235.26429 -136.99775 -84.91335 -88.464585 -237.6153 -235.26429 0 2273400 -235.26546 -235.26546 -37.531633 -20.640338 -18.369025 -73.585536 -235.26546 0 2273500 -235.26568 -235.26568 -2.2941759 -0.14379432 -0.094822246 -6.6439111 -235.26568 0 2273600 -235.2657 -235.2657 -3.3323138 -3.1175034 -3.4348442 -3.4445938 -235.2657 0 2273700 -235.26571 -235.26571 -0.013918991 -0.02122802 -0.0096924737 -0.010836478 -235.26571 0 2273800 -235.26571 -235.26571 -0.032946173 -0.051623883 0.033477314 -0.080691948 -235.26571 0 2273900 -235.26571 -235.26571 -0.032841003 -0.0076680878 -0.047351311 -0.043503609 -235.26571 0 2274000 -235.26571 -235.26571 -0.05668537 -0.074575002 -0.014979218 -0.08050189 -235.26571 0 2274100 -235.26571 -235.26571 -0.005413915 -0.0085102355 -0.011063149 0.0033316395 -235.26571 0 2274200 -235.26571 -235.26571 -0.0031032434 -0.0048937427 0.000938033 -0.0053540205 -235.26571 0 2274236 -235.26571 -235.26571 -0.0019191639 -0.0033909419 -0.0011069111 -0.0012596387 -235.26571 0 Loop time of 0.3174 on 1 procs for 922 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 = -235.264290184 -235.265705464 -235.265705464 Force two-norm initial, final = 0.577399 1.61193e-05 Force max component initial, final = 0.50968 7.27001e-06 Final line search alpha, max atom move = 1 7.27001e-06 Iterations, force evaluations = 922 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19345 | 0.19345 | 0.19345 | 0.0 | 60.95 Neigh | 0.06433 | 0.06433 | 0.06433 | 0.0 | 20.27 Comm | 0.017672 | 0.017672 | 0.017672 | 0.0 | 5.57 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.05 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.21 Other | | 0.04112 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 322 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2274236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2274236 -235.29015 -235.29015 -127.17304 -83.301657 -95.796018 -202.42145 -235.29015 0 2274300 -235.29057 -235.29057 -11.546233 -24.103565 -24.860087 14.324954 -235.29057 0 2274400 -235.29098 -235.29098 4.1468797 0.88964304 7.7372935 3.8137026 -235.29098 0 2274500 -235.291 -235.291 4.2934485 7.627814 3.253159 1.9993726 -235.291 0 2274600 -235.291 -235.291 0.040756043 0.12270829 -0.10531157 0.10487141 -235.291 0 2274700 -235.291 -235.291 0.034463813 0.022278431 0.045341975 0.035771032 -235.291 0 2274800 -235.291 -235.291 0.034668298 0.04008423 0.026735854 0.03718481 -235.291 0 2274900 -235.291 -235.291 0.0060400082 0.011460537 -0.019322135 0.025981623 -235.291 0 2275000 -235.291 -235.291 -0.0027801556 -0.013176009 0.012210978 -0.0073754353 -235.291 0 2275100 -235.291 -235.291 -0.00010415693 0.00015710859 -5.5370371e-05 -0.000414209 -235.291 0 2275200 -235.291 -235.291 -2.9113921e-06 -5.9214059e-05 -1.554145e-05 6.6021333e-05 -235.291 0 2275218 -235.291 -235.291 -2.0382434e-07 -8.4179354e-07 -1.2276307e-06 1.4579512e-06 -235.291 0 Loop time of 0.350872 on 1 procs for 982 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 = -235.290151301 -235.291000409 -235.291000409 Force two-norm initial, final = 0.514495 1.08065e-08 Force max component initial, final = 0.434076 3.12667e-09 Final line search alpha, max atom move = 1 3.12667e-09 Iterations, force evaluations = 982 1963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22634 | 0.22634 | 0.22634 | 0.0 | 64.51 Neigh | 0.055972 | 0.055972 | 0.055972 | 0.0 | 15.95 Comm | 0.018851 | 0.018851 | 0.018851 | 0.0 | 5.37 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.05 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.24 Other | | 0.04871 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 256 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2275218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2275218 -235.30744 -235.30744 -128.38851 -92.970881 -98.401919 -193.79273 -235.30744 0 2275300 -235.30808 -235.30808 -34.555435 -46.065108 -47.259281 -10.341915 -235.30808 0 2275400 -235.30821 -235.30821 -0.2051886 -2.7471652 1.1705774 0.961022 -235.30821 0 2275500 -235.30823 -235.30823 -0.46971983 -0.87714381 -0.17368877 -0.35832691 -235.30823 0 2275600 -235.30823 -235.30823 -0.25130436 -0.70794241 0.10885014 -0.15482081 -235.30823 0 2275700 -235.30823 -235.30823 -0.0013256152 -0.0014080996 -0.0013783671 -0.0011903791 -235.30823 0 2275713 -235.30823 -235.30823 -9.2076491e-05 -0.00028124536 -0.00041322298 0.00041823888 -235.30823 0 Loop time of 0.213584 on 1 procs for 495 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 = -235.307441631 -235.30823233 -235.30823233 Force two-norm initial, final = 0.508453 2.43302e-06 Force max component initial, final = 0.415473 8.96702e-07 Final line search alpha, max atom move = 0.5 4.48351e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11631 | 0.11631 | 0.11631 | 0.0 | 54.46 Neigh | 0.059435 | 0.059435 | 0.059435 | 0.0 | 27.83 Comm | 0.012382 | 0.012382 | 0.012382 | 0.0 | 5.80 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.04 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.20 Other | | 0.02494 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 308 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2275713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2275713 -235.31765 -235.31765 -132.85787 -99.798023 -95.390569 -203.38501 -235.31765 0 2275800 -235.31861 -235.31861 4.4615245 2.6248268 2.2493883 8.5103583 -235.31861 0 2275900 -235.31863 -235.31863 -5.1109703 -6.172754 -6.3340922 -2.8260648 -235.31863 0 2276000 -235.31865 -235.31865 -2.0016285 -0.55421141 -0.287312 -5.1633621 -235.31865 0 2276100 -235.31866 -235.31866 2.7472919 1.6804959 1.4585321 5.1028476 -235.31866 0 2276200 -235.31867 -235.31867 -3.3095063 -4.1083366 -4.2336511 -1.5865312 -235.31867 0 2276300 -235.31868 -235.31868 -1.2235919 -0.055488078 0.16635943 -3.7816472 -235.31868 0 2276400 -235.31868 -235.31868 2.5207585 1.6642216 1.4819445 4.4161092 -235.31868 0 2276500 -235.31869 -235.31869 -2.2868001 -2.9506249 -3.0593892 -0.85038636 -235.31869 0 2276600 -235.3187 -235.3187 -0.74909513 0.41813959 0.64105833 -3.3064833 -235.3187 0 2276700 -235.31876 -235.31876 -19.970375 -14.536843 -12.917028 -32.457254 -235.31876 0 2276800 -235.31879 -235.31879 4.3052995 5.0158675 4.0030269 3.8970041 -235.31879 0 2276900 -235.31879 -235.31879 0.024637788 0.025608239 0.022361791 0.025943333 -235.31879 0 2276970 -235.31879 -235.31879 0.0070383602 0.00043707843 0.010476767 0.010201236 -235.31879 0 Loop time of 0.740252 on 1 procs for 1257 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.317649648 -235.318794808 -235.318794808 Force two-norm initial, final = 0.528957 3.20956e-05 Force max component initial, final = 0.435928 2.24497e-05 Final line search alpha, max atom move = 1 2.24497e-05 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30104 | 0.30104 | 0.30104 | 0.0 | 40.67 Neigh | 0.32559 | 0.32559 | 0.32559 | 0.0 | 43.98 Comm | 0.048165 | 0.048165 | 0.048165 | 0.0 | 6.51 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.03 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.15 Other | | 0.06414 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1688 Dangerous builds = 1517 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2276970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2276970 -235.32449 -235.32449 -131.24246 -91.995283 -86.382225 -215.34987 -235.32449 0 2277000 -235.32582 -235.32582 9.2341402 -0.48910426 -2.2806488 30.472174 -235.32582 0 2277100 -235.32632 -235.32632 -5.9161231 -12.224351 -13.806775 8.2827564 -235.32632 0 2277200 -235.3264 -235.3264 -1.2484033 -1.1003361 -1.0552729 -1.5896007 -235.3264 0 2277300 -235.32642 -235.32642 -0.082927105 0.20334584 -0.30051724 -0.15160992 -235.32642 0 2277400 -235.32642 -235.32642 -0.11067131 -0.062312506 -0.16950201 -0.1001994 -235.32642 0 2277500 -235.32642 -235.32642 0.034295356 0.065825184 0.034607461 0.0024534213 -235.32642 0 2277600 -235.32642 -235.32642 0.028358067 0.011168737 0.060092463 0.013813002 -235.32642 0 2277700 -235.32642 -235.32642 0.044960866 0.043980482 0.040864097 0.05003802 -235.32642 0 2277800 -235.32642 -235.32642 0.0030931468 -0.0034378098 -0.0005010979 0.013218348 -235.32642 0 2277868 -235.32642 -235.32642 -0.0016415787 0.0029350977 0.00037093325 -0.0082307672 -235.32642 0 Loop time of 0.326669 on 1 procs for 898 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 = -235.324492578 -235.326420985 -235.326420985 Force two-norm initial, final = 0.538091 2.46293e-05 Force max component initial, final = 0.461432 1.76392e-05 Final line search alpha, max atom move = 1 1.76392e-05 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2044 | 0.2044 | 0.2044 | 0.0 | 62.57 Neigh | 0.059668 | 0.059668 | 0.059668 | 0.0 | 18.27 Comm | 0.017732 | 0.017732 | 0.017732 | 0.0 | 5.43 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.04 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.23 Other | | 0.04397 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 292 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2277868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2277868 -235.33127 -235.33127 -105.50174 -61.697853 -68.315438 -186.49192 -235.33127 0 2277900 -235.33215 -235.33215 7.4848498 1.0005028 -0.83033653 22.284383 -235.33215 0 2278000 -235.33238 -235.33238 -16.236467 -19.475037 -20.504596 -8.7297661 -235.33238 0 2278100 -235.33251 -235.33251 -7.4633345 -3.448186 -2.2175628 -16.724255 -235.33251 0 2278200 -235.3326 -235.3326 7.2570851 4.6760771 3.8204387 13.27474 -235.3326 0 2278300 -235.33295 -235.33295 1.6956136 1.7049406 1.6597712 1.722129 -235.33295 0 2278400 -235.33301 -235.33301 -6.331123 -0.93616384 -11.674639 -6.3825659 -235.33301 0 2278500 -235.33302 -235.33302 1.6209236 1.0466525 1.9960334 1.8200848 -235.33302 0 2278600 -235.33303 -235.33303 -0.12306793 0.10879098 -0.4484936 -0.029501187 -235.33303 0 2278700 -235.33303 -235.33303 -0.26720246 -0.3127101 -0.3456276 -0.14326969 -235.33303 0 2278800 -235.33303 -235.33303 0.0028464995 -0.049316059 0.054920633 0.0029349248 -235.33303 0 2278900 -235.33303 -235.33303 -4.8815997e-05 -0.0030757046 0.0023439061 0.00058535054 -235.33303 0 2278967 -235.33303 -235.33303 -0.00030558749 -0.00029793941 -0.0004940337 -0.00012478938 -235.33303 0 Loop time of 0.519822 on 1 procs for 1099 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.331273669 -235.333027465 -235.333027465 Force two-norm initial, final = 0.449024 1.34658e-06 Force max component initial, final = 0.399446 1.05782e-06 Final line search alpha, max atom move = 1 1.05782e-06 Iterations, force evaluations = 1099 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26708 | 0.26708 | 0.26708 | 0.0 | 51.38 Neigh | 0.1636 | 0.1636 | 0.1636 | 0.0 | 31.47 Comm | 0.030796 | 0.030796 | 0.030796 | 0.0 | 5.92 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.04 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.18 Other | | 0.05719 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 832 Dangerous builds = 734 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2278967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2278967 -235.33769 -235.33769 -62.558951 -30.840603 -54.144051 -102.6922 -235.33769 0 2279000 -235.3379 -235.3379 -28.884358 -34.586028 -37.164875 -14.902171 -235.3379 0 2279100 -235.33821 -235.33821 -9.1630789 -4.5196419 -2.1537548 -20.81584 -235.33821 0 2279200 -235.33834 -235.33834 7.4144608 4.5891369 2.9241998 14.730046 -235.33834 0 2279300 -235.3384 -235.3384 -9.0322633 -10.691664 -11.693003 -4.7121224 -235.3384 0 2279400 -235.33855 -235.33855 -16.891766 -17.769 -18.369237 -14.537063 -235.33855 0 2279500 -235.33857 -235.33857 0.84777336 0.47475706 0.10721136 1.9613517 -235.33857 0 2279600 -235.33859 -235.33859 0.029825101 -0.32228755 0.040157681 0.37160518 -235.33859 0 2279700 -235.33859 -235.33859 -0.019856372 -0.019814408 -0.014445284 -0.025309422 -235.33859 0 2279800 -235.33859 -235.33859 -3.2000572e-05 -0.0012791113 -0.00091989468 0.0021030042 -235.33859 0 2279900 -235.33859 -235.33859 0.001302218 0.0024989838 -0.0014676284 0.0028752985 -235.33859 0 2279979 -235.33859 -235.33859 0.00033541301 0.0011869827 0.0014951372 -0.0016758809 -235.33859 0 Loop time of 0.477164 on 1 procs for 1012 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.337691719 -235.338586914 -235.338586914 Force two-norm initial, final = 0.261733 5.76668e-06 Force max component initial, final = 0.219876 3.58827e-06 Final line search alpha, max atom move = 1 3.58827e-06 Iterations, force evaluations = 1012 2023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23298 | 0.23298 | 0.23298 | 0.0 | 48.83 Neigh | 0.16384 | 0.16384 | 0.16384 | 0.0 | 34.34 Comm | 0.028933 | 0.028933 | 0.028933 | 0.0 | 6.06 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.04 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.18 Other | | 0.05037 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 770 Dangerous builds = 669 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2279979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2279979 -235.33834 -235.33834 51.078943 43.709678 29.117154 80.409996 -235.33834 0 2280000 -235.33845 -235.33845 -13.240874 -25.492128 1.1035581 -15.334052 -235.33845 0 2280100 -235.33848 -235.33848 2.1602475 1.6365832 2.6384205 2.2057388 -235.33848 0 2280200 -235.33848 -235.33848 -0.00075948667 -0.0064377613 0.028503278 -0.024343976 -235.33848 0 2280300 -235.33848 -235.33848 0.012813921 0.027776453 -0.02232271 0.032988021 -235.33848 0 2280400 -235.33848 -235.33848 0.0036619208 -0.011618071 0.025927988 -0.0033241541 -235.33848 0 2280456 -235.33848 -235.33848 0.0033613084 0.010523186 -0.00015559285 -0.00028366807 -235.33848 0 Loop time of 0.145102 on 1 procs for 477 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 = -235.33834446 -235.338475756 -235.338475756 Force two-norm initial, final = 0.206059 2.60941e-05 Force max component initial, final = 0.172127 2.25289e-05 Final line search alpha, max atom move = 1 2.25289e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10179 | 0.10179 | 0.10179 | 0.0 | 70.15 Neigh | 0.014557 | 0.014557 | 0.014557 | 0.0 | 10.03 Comm | 0.0072818 | 0.0072818 | 0.0072818 | 0.0 | 5.02 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.06 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.25 Other | | 0.02103 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 79 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2280456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2280456 -235.33086 -235.33086 145.08087 108.78652 82.449167 244.00692 -235.33086 0 2280500 -235.33284 -235.33284 -5.1658943 -2.1275673 -0.66239883 -12.707717 -235.33284 0 2280600 -235.3329 -235.3329 4.6481622 2.3336101 1.0864439 10.524433 -235.3329 0 2280700 -235.33294 -235.33294 -7.0007412 -8.370876 -9.0054097 -3.6259378 -235.33294 0 2280800 -235.33296 -235.33296 -2.812541 -1.3015833 -0.47109163 -6.6649481 -235.33296 0 2280900 -235.33298 -235.33298 3.3650809 2.1577493 1.5082838 6.4292096 -235.33298 0 2281000 -235.333 -235.333 -4.8656924 -5.7422996 -6.1401663 -2.7146112 -235.333 0 2281100 -235.33301 -235.33301 -2.0923292 -0.83300626 -0.15907099 -5.2849102 -235.33301 0 2281200 -235.33302 -235.33302 2.7560302 1.7449308 1.2062362 5.3169234 -235.33302 0 2281300 -235.33303 -235.33303 -3.8699938 -4.5979028 -4.9266589 -2.0854197 -235.33303 0 2281400 -235.33305 -235.33305 -1.5164919 -0.44658705 0.11615618 -4.2190449 -235.33305 0 2281500 -235.33305 -235.33305 2.7032891 1.8871858 1.4513323 4.7713491 -235.33305 0 2281600 -235.33306 -235.33306 -2.9644826 -3.6235231 -3.9241497 -1.3457751 -235.33306 0 2281700 -235.33307 -235.33307 -1.1026596 -0.099894647 0.41950137 -3.6275854 -235.33307 0 2281800 -235.33308 -235.33308 2.3948369 1.6477205 1.2517001 4.2850901 -235.33308 0 2281900 -235.33309 -235.33309 -2.3331447 -3.7541078 -4.4431918 1.1978655 -235.33309 0 2282000 -235.33321 -235.33321 -1.1595916 -1.4320358 -1.5539685 -0.49277059 -235.33321 0 2282100 -235.33321 -235.33321 -0.64735237 -0.79976117 -0.34082108 -0.80147485 -235.33321 0 2282200 -235.33322 -235.33322 -0.075931812 -0.11191277 -0.1499671 0.034084432 -235.33322 0 2282300 -235.33322 -235.33322 -0.00023488186 0.00056924665 -0.0013332371 5.9344834e-05 -235.33322 0 2282400 -235.33322 -235.33322 -2.0240556e-05 -3.8439086e-05 -1.425275e-05 -8.0298323e-06 -235.33322 0 2282500 -235.33322 -235.33322 -3.643553e-06 -4.3950278e-06 -2.7827351e-06 -3.7528962e-06 -235.33322 0 2282582 -235.33322 -235.33322 3.4876377e-10 -1.2402127e-08 5.547033e-09 7.9013854e-09 -235.33322 0 Loop time of 1.18604 on 1 procs for 2126 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.330857728 -235.333216343 -235.333216343 Force two-norm initial, final = 0.603723 4.78299e-11 Force max component initial, final = 0.522383 2.65661e-11 Final line search alpha, max atom move = 1 2.65661e-11 Iterations, force evaluations = 2126 4251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50301 | 0.50301 | 0.50301 | 0.0 | 42.41 Neigh | 0.4963 | 0.4963 | 0.4963 | 0.0 | 41.84 Comm | 0.07621 | 0.07621 | 0.07621 | 0.0 | 6.43 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.03 Modify | 0.0018628 | 0.0018628 | 0.0018628 | 0.0 | 0.16 Other | | 0.1083 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2506 Dangerous builds = 2236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2282582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2282582 -235.32413 -235.32413 164.76805 127.33899 91.715867 275.24929 -235.32413 0 2282600 -235.32593 -235.32593 -18.670219 -21.893995 -22.340655 -11.776006 -235.32593 0 2282700 -235.3261 -235.3261 -5.9288809 -2.6721996 -1.050212 -14.064231 -235.3261 0 2282800 -235.32619 -235.32619 5.7964172 2.9416772 1.5213586 12.926216 -235.32619 0 2282900 -235.32624 -235.32624 -9.0075238 -10.820865 -11.577387 -4.6243199 -235.32624 0 2283000 -235.32629 -235.32629 -6.9769646 -6.4910181 -6.1811894 -8.2586862 -235.32629 0 2283100 -235.32632 -235.32632 -2.9396848 -5.3585469 -6.4429826 2.9824751 -235.32632 0 2283200 -235.32634 -235.32634 2.4363421 3.6522848 4.1960745 -0.53933316 -235.32634 0 2283300 -235.32636 -235.32636 -4.8859098 -4.4374934 -4.1730288 -6.0472071 -235.32636 0 2283400 -235.32638 -235.32638 -1.9629345 -3.6833296 -4.4426937 2.2372198 -235.32638 0 2283500 -235.32639 -235.32639 2.2613233 3.215968 3.6315544 -0.063552504 -235.32639 0 2283600 -235.3264 -235.3264 -3.8021002 -3.3776652 -3.1401605 -4.888475 -235.3264 0 2283700 -235.32642 -235.32642 -1.6302417 -3.0750734 -3.7060076 1.890356 -235.32642 0 2283800 -235.32642 -235.32642 2.367502 3.1001288 3.4083022 0.59407489 -235.32642 0 2283900 -235.32643 -235.32643 -2.9591849 -2.5156496 -2.2814983 -4.0804068 -235.32643 0 2284000 -235.32644 -235.32644 -1.3680971 -2.5901668 -3.1198941 1.6057695 -235.32644 0 2284100 -235.32645 -235.32645 2.740029 3.3014659 3.5255262 1.3930949 -235.32645 0 2284200 -235.32646 -235.32646 -2.6810762 -2.1198682 -1.8382829 -4.0850774 -235.32646 0 2284300 -235.32646 -235.32646 -1.2578162 -2.3320009 -2.7943161 1.3528684 -235.32646 0 2284400 -235.32657 -235.32657 -7.4760199 -5.5881925 -4.7552076 -12.08466 -235.32657 0 2284500 -235.32658 -235.32658 -0.2451975 -0.030771191 -0.21573683 -0.48908447 -235.32658 0 2284600 -235.32658 -235.32658 -0.2670144 -0.10265011 -0.72927283 0.030879729 -235.32658 0 2284700 -235.32658 -235.32658 0.09088416 -0.16077611 0.28656802 0.14686056 -235.32658 0 2284800 -235.32658 -235.32658 -0.0024245952 -0.0018307598 -0.0030456511 -0.0023973748 -235.32658 0 2284900 -235.32658 -235.32658 -6.0431406e-05 -9.4891328e-05 5.0576224e-06 -9.1460513e-05 -235.32658 0 2285000 -235.32658 -235.32658 -1.6612423e-05 -4.8111007e-05 2.8730003e-05 -3.0456265e-05 -235.32658 0 2285055 -235.32658 -235.32658 -8.0279594e-08 5.0470012e-07 -5.5520084e-07 -1.9033806e-07 -235.32658 0 Loop time of 1.41114 on 1 procs for 2473 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 = -235.32412786 -235.326581205 -235.326581205 Force two-norm initial, final = 0.684072 6.65648e-09 Force max component initial, final = 0.589502 1.22223e-09 Final line search alpha, max atom move = 0.5 6.11114e-10 Iterations, force evaluations = 2473 4946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59314 | 0.59314 | 0.59314 | 0.0 | 42.03 Neigh | 0.59738 | 0.59738 | 0.59738 | 0.0 | 42.33 Comm | 0.090509 | 0.090509 | 0.090509 | 0.0 | 6.41 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.03 Modify | 0.0020432 | 0.0020432 | 0.0020432 | 0.0 | 0.14 Other | | 0.1277 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3026 Dangerous builds = 2714 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2285055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2285055 -235.31389 -235.31389 144.22065 103.87838 94.839726 233.94384 -235.31389 0 2285100 -235.3151 -235.3151 -5.2813449 -6.4129044 -6.5253718 -2.9057585 -235.3151 0 2285200 -235.31511 -235.31511 -1.1038052 -0.01382667 0.38957174 -3.6871607 -235.31511 0 2285300 -235.31512 -235.31512 2.3125918 1.5204746 1.2231655 4.1941353 -235.31512 0 2285400 -235.31517 -235.31517 0.54803263 0.27565547 0.18495435 1.1834881 -235.31517 0 2285500 -235.3152 -235.3152 0.21182539 -1.1744808 -3.542347 5.352304 -235.3152 0 2285600 -235.31521 -235.31521 -0.74299807 -0.40234667 -1.2190194 -0.60762814 -235.31521 0 2285700 -235.31521 -235.31521 -0.047721373 0.022621325 -0.41134572 0.24556028 -235.31521 0 2285800 -235.31521 -235.31521 -0.0074706958 -0.0074389308 -0.0072205503 -0.0077526062 -235.31521 0 2285900 -235.31521 -235.31521 -0.0030169033 -0.0038106093 -0.0024487361 -0.0027913644 -235.31521 0 2285939 -235.31521 -235.31521 0.0022667144 0.0015501173 0.0028209427 0.0024290831 -235.31521 0 Loop time of 0.427011 on 1 procs for 884 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.313887256 -235.315206854 -235.315206854 Force two-norm initial, final = 0.588484 8.93403e-06 Force max component initial, final = 0.501231 6.04526e-06 Final line search alpha, max atom move = 1 6.04526e-06 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22019 | 0.22019 | 0.22019 | 0.0 | 51.56 Neigh | 0.13186 | 0.13186 | 0.13186 | 0.0 | 30.88 Comm | 0.02547 | 0.02547 | 0.02547 | 0.0 | 5.96 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.04 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.19 Other | | 0.04854 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 606 Dangerous builds = 519 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2285939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2285939 -235.2948 -235.2948 122.01765 70.888101 91.56043 203.60443 -235.2948 0 2286000 -235.29546 -235.29546 -4.0309523 -7.9858484 -8.7093861 4.6023777 -235.29546 0 2286100 -235.2955 -235.2955 2.9567028 4.7451152 5.0566737 -0.9316804 -235.2955 0 2286200 -235.29553 -235.29553 -5.6284638 -5.079612 -4.9063975 -6.899382 -235.29553 0 2286300 -235.2956 -235.2956 -5.9529213 -12.968232 -13.794789 8.9042564 -235.2956 0 2286400 -235.29566 -235.29566 3.7062445 2.9605076 2.7889805 5.3692455 -235.29566 0 2286500 -235.29567 -235.29567 -0.040101106 -0.2053588 0.047758362 0.037297118 -235.29567 0 2286600 -235.29567 -235.29567 -0.017231428 0.00090529049 0.28919521 -0.34179478 -235.29567 0 2286700 -235.29567 -235.29567 -0.012612348 0.0061311366 0.0048186548 -0.048786836 -235.29567 0 2286800 -235.29567 -235.29567 -0.0065871538 -0.002626441 -0.023530897 0.0063958764 -235.29567 0 2286900 -235.29567 -235.29567 -0.0031576782 0.0065119349 -0.0045298528 -0.011455117 -235.29567 0 2287000 -235.29567 -235.29567 -0.005723758 -0.0061773848 -0.0049133196 -0.0060805695 -235.29567 0 2287100 -235.29567 -235.29567 -0.0040493457 -0.0092095346 0.0016758643 -0.0046143667 -235.29567 0 2287200 -235.29567 -235.29567 -0.0031283556 -0.0035615798 -0.0038153626 -0.0020081243 -235.29567 0 2287257 -235.29567 -235.29567 0.0014639906 0.00051493687 0.003498241 0.00037879393 -235.29567 0 Loop time of 0.527069 on 1 procs for 1318 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 = -235.294797543 -235.295671408 -235.295671408 Force two-norm initial, final = 0.504884 7.74038e-06 Force max component initial, final = 0.436356 7.49796e-06 Final line search alpha, max atom move = 1 7.49796e-06 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29659 | 0.29659 | 0.29659 | 0.0 | 56.27 Neigh | 0.13616 | 0.13616 | 0.13616 | 0.0 | 25.83 Comm | 0.030149 | 0.030149 | 0.030149 | 0.0 | 5.72 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.04 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.20 Other | | 0.06291 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 740 Dangerous builds = 654 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2287257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2287257 -235.26699 -235.26699 109.24092 46.333632 79.724252 201.66489 -235.26699 0 2287300 -235.26772 -235.26772 -5.9577705 -2.2791508 -2.2773331 -13.316828 -235.26772 0 2287400 -235.26777 -235.26777 4.9178272 2.846171 2.7813814 9.1259294 -235.26777 0 2287500 -235.2678 -235.2678 -5.803394 -7.1572794 -7.1077482 -3.1451544 -235.2678 0 2287600 -235.26782 -235.26782 -2.387342 -0.6117109 -0.57302096 -5.9772943 -235.26782 0 2287700 -235.26791 -235.26791 -0.33181414 -0.078090581 -0.098604073 -0.81874775 -235.26791 0 2287800 -235.26793 -235.26793 0.83491423 0.039612818 1.4888956 0.97623423 -235.26793 0 2287900 -235.26793 -235.26793 1.0004276 2.1131989 0.040703836 0.84737995 -235.26793 0 2288000 -235.26793 -235.26793 -0.0067508291 -0.050309775 0.0090157051 0.021041582 -235.26793 0 2288100 -235.26793 -235.26793 0.173272 0.16090495 0.19050382 0.16840724 -235.26793 0 2288200 -235.26793 -235.26793 0.00035913749 0.0019530968 -0.0011706098 0.00029492551 -235.26793 0 2288300 -235.26793 -235.26793 -6.8081926e-06 4.3377348e-06 8.7610825e-06 -3.3523395e-05 -235.26793 0 2288315 -235.26793 -235.26793 3.9609337e-06 4.0394561e-06 3.6650874e-06 4.1782576e-06 -235.26793 0 Loop time of 0.494222 on 1 procs for 1058 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.266988255 -235.267931528 -235.267931528 Force two-norm initial, final = 0.47908 3.34428e-08 Force max component initial, final = 0.4323 8.9557e-09 Final line search alpha, max atom move = 0.5 4.47785e-09 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24335 | 0.24335 | 0.24335 | 0.0 | 49.24 Neigh | 0.16732 | 0.16732 | 0.16732 | 0.0 | 33.86 Comm | 0.030319 | 0.030319 | 0.030319 | 0.0 | 6.13 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.04 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.18 Other | | 0.05217 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 830 Dangerous builds = 765 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2288315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2288315 -235.23548 -235.23548 125.98314 60.481588 75.037809 242.43003 -235.23548 0 2288400 -235.23707 -235.23707 2.3736033 3.436091 3.324497 0.36022194 -235.23707 0 2288500 -235.23708 -235.23708 -2.9730034 -2.3664428 -2.4185583 -4.1340091 -235.23708 0 2288600 -235.23708 -235.23708 -1.364795 -2.7902701 -2.6117115 1.3075965 -235.23708 0 2288700 -235.23715 -235.23715 6.6499507 9.067574 8.4248586 2.4574195 -235.23715 0 2288800 -235.23717 -235.23717 -0.14439461 -0.061794661 0.073131395 -0.44452058 -235.23717 0 2288900 -235.23717 -235.23717 0.15380332 0.064717627 0.18096733 0.21572502 -235.23717 0 2289000 -235.23717 -235.23717 -0.22182915 -0.4392054 -0.097775748 -0.1285063 -235.23717 0 2289100 -235.23717 -235.23717 -0.034125793 0.005178636 -0.055753446 -0.051802569 -235.23717 0 2289200 -235.23717 -235.23717 -0.017554223 -0.03188898 -0.033970854 0.013197167 -235.23717 0 2289300 -235.23717 -235.23717 -0.019566735 -0.0096521136 -0.032256998 -0.016791093 -235.23717 0 2289400 -235.23717 -235.23717 0.0032338611 0.019591082 -0.027914327 0.018024828 -235.23717 0 2289500 -235.23717 -235.23717 0.0039723263 0.010434852 -0.0028067938 0.0042889201 -235.23717 0 2289533 -235.23717 -235.23717 -0.0006694691 0.0019549632 -0.00262404 -0.0013393305 -235.23717 0 Loop time of 0.509783 on 1 procs for 1218 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.235478098 -235.237171561 -235.237171561 Force two-norm initial, final = 0.565574 1.07445e-05 Force max component initial, final = 0.519795 5.6276e-06 Final line search alpha, max atom move = 1 5.6276e-06 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28429 | 0.28429 | 0.28429 | 0.0 | 55.77 Neigh | 0.13364 | 0.13364 | 0.13364 | 0.0 | 26.22 Comm | 0.028904 | 0.028904 | 0.028904 | 0.0 | 5.67 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.05 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.21 Other | | 0.06162 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 674 Dangerous builds = 588 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2289533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2289533 -235.21017 -235.21017 165.86367 119.23303 73.435079 304.92291 -235.21017 0 2289600 -235.21326 -235.21326 8.3854706 4.0946633 4.4465655 16.615183 -235.21326 0 2289700 -235.21334 -235.21334 -10.455434 -13.05633 -12.818304 -5.4916694 -235.21334 0 2289800 -235.2134 -235.2134 -4.3894435 -1.3122281 -1.5476865 -10.308416 -235.2134 0 2289900 -235.21346 -235.21346 5.9543456 5.579247 5.5970406 6.6867492 -235.21346 0 2290000 -235.21349 -235.21349 -6.0782349 -7.5710704 -7.4363862 -3.2272481 -235.21349 0 2290100 -235.21351 -235.21351 -2.877384 -0.80030405 -0.95712693 -6.874721 -235.21351 0 2290200 -235.21353 -235.21353 3.2151277 1.7053568 1.8171103 6.1229161 -235.21353 0 2290300 -235.21365 -235.21365 -3.5342475 -3.9664708 -3.9242486 -2.7120232 -235.21365 0 2290400 -235.21372 -235.21372 3.0565753 -1.3869298 -0.77404641 11.330702 -235.21372 0 2290500 -235.21373 -235.21373 -4.8023813 -4.2396101 -4.3765899 -5.7909439 -235.21373 0 2290600 -235.21374 -235.21374 -0.22668233 -0.91046414 -0.30219673 0.53261388 -235.21374 0 2290700 -235.21374 -235.21374 0.001487046 -0.054147058 0.079674242 -0.021066045 -235.21374 0 2290800 -235.21374 -235.21374 -4.0883212e-05 9.7418043e-05 -5.3668889e-05 -0.00016639879 -235.21374 0 2290858 -235.21374 -235.21374 1.0873573e-05 2.73131e-05 8.6211141e-07 4.4455079e-06 -235.21374 0 Loop time of 0.732072 on 1 procs for 1325 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 = -235.21017327 -235.213736597 -235.213736597 Force two-norm initial, final = 0.729209 1.16907e-07 Force max component initial, final = 0.653952 5.85889e-08 Final line search alpha, max atom move = 1 5.85889e-08 Iterations, force evaluations = 1325 2649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31965 | 0.31965 | 0.31965 | 0.0 | 43.66 Neigh | 0.2943 | 0.2943 | 0.2943 | 0.0 | 40.20 Comm | 0.046003 | 0.046003 | 0.046003 | 0.0 | 6.28 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.04 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.16 Other | | 0.07068 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 1410 Dangerous builds = 1243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2290858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2290858 -235.20295 -235.20295 162.15359 146.73647 54.436332 285.28796 -235.20295 0 2290900 -235.20598 -235.20598 11.929737 21.758654 11.428181 2.6023752 -235.20598 0 2291000 -235.20616 -235.20616 -25.294227 -23.569835 -23.370695 -28.94215 -235.20616 0 2291100 -235.20621 -235.20621 1.0098174 -2.0013953 -1.4300613 6.4609088 -235.20621 0 2291200 -235.20622 -235.20622 -0.031259411 -0.14073361 -0.069353698 0.11630907 -235.20622 0 2291300 -235.20622 -235.20622 0.17891563 0.021154893 0.41610282 0.099489184 -235.20622 0 2291400 -235.20622 -235.20622 0.049400112 0.10923795 0.00031207764 0.038650307 -235.20622 0 2291500 -235.20622 -235.20622 0.069412974 0.056271234 -0.0084977149 0.1604654 -235.20622 0 2291600 -235.20622 -235.20622 0.011259003 -0.0048086726 0.015703141 0.022882541 -235.20622 0 2291700 -235.20622 -235.20622 0.0072428588 0.0043182021 0.012084924 0.00532545 -235.20622 0 2291800 -235.20622 -235.20622 0.0083445543 0.0053182435 0.015316307 0.0043991124 -235.20622 0 2291900 -235.20622 -235.20622 0.0068040615 0.0114304 0.012447966 -0.0034661807 -235.20622 0 2292000 -235.20622 -235.20622 -0.00027100459 -0.0017665981 0.0014272388 -0.00047365441 -235.20622 0 2292013 -235.20622 -235.20622 0.00037229411 0.00021180594 0.00047495275 0.00043012363 -235.20622 0 Loop time of 0.367599 on 1 procs for 1155 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 = -235.202945291 -235.206217101 -235.206217101 Force two-norm initial, final = 0.707399 1.53457e-06 Force max component initial, final = 0.612071 1.0197e-06 Final line search alpha, max atom move = 1 1.0197e-06 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2502 | 0.2502 | 0.2502 | 0.0 | 68.06 Neigh | 0.043829 | 0.043829 | 0.043829 | 0.0 | 11.92 Comm | 0.019061 | 0.019061 | 0.019061 | 0.0 | 5.19 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.05 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.25 Other | | 0.0534 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 223 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2292013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2292013 -235.20505 -235.20505 50.499348 37.149193 24.458813 89.890038 -235.20505 0 2292100 -235.20523 -235.20523 -1.8879545 -0.53715109 -0.13358811 -4.9931244 -235.20523 0 2292200 -235.20524 -235.20524 2.5881294 1.7219936 1.4648502 4.5775443 -235.20524 0 2292300 -235.20524 -235.20524 -2.2873316 -2.5872283 -2.6544082 -1.6203584 -235.20524 0 2292400 -235.20527 -235.20527 0.68354169 0.45422711 0.49464675 1.1017512 -235.20527 0 2292500 -235.20527 -235.20527 0.093416316 0.11518711 -0.026011616 0.19107346 -235.20527 0 2292600 -235.20527 -235.20527 0.023724423 0.031694837 0.038753951 0.00072448059 -235.20527 0 2292700 -235.20527 -235.20527 0.05096189 0.085310179 0.084277239 -0.016701748 -235.20527 0 2292780 -235.20527 -235.20527 0.021261549 0.014820021 0.030884613 0.018080014 -235.20527 0 Loop time of 0.35051 on 1 procs for 767 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205054942 -235.205267775 -235.205267775 Force two-norm initial, final = 0.217102 9.26888e-05 Force max component initial, final = 0.192917 6.62915e-05 Final line search alpha, max atom move = 1 6.62915e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18099 | 0.18099 | 0.18099 | 0.0 | 51.64 Neigh | 0.10912 | 0.10912 | 0.10912 | 0.0 | 31.13 Comm | 0.02069 | 0.02069 | 0.02069 | 0.0 | 5.90 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.19 Other | | 0.03891 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 524 Dangerous builds = 460 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2292780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2292780 -235.2047 -235.2047 26.046165 18.164261 13.708807 46.265427 -235.2047 0 2292800 -235.20475 -235.20475 -0.53796463 0.17497127 -2.1758295 0.38696437 -235.20475 0 2292900 -235.20475 -235.20475 -0.19189555 -0.0067105925 -0.14543298 -0.42354309 -235.20475 0 2293000 -235.20475 -235.20475 0.053400612 0.070063699 0.045989894 0.044148243 -235.20475 0 2293100 -235.20475 -235.20475 0.00057054452 -0.0031791431 0.0044898967 0.00040087996 -235.20475 0 2293170 -235.20475 -235.20475 0.00011401173 0.0028742932 -0.0040959503 0.0015636923 -235.20475 0 Loop time of 0.12476 on 1 procs for 390 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 = -235.204702094 -235.204754382 -235.204754382 Force two-norm initial, final = 0.111527 1.13885e-05 Force max component initial, final = 0.0993005 8.79175e-06 Final line search alpha, max atom move = 1 8.79175e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091688 | 0.091688 | 0.091688 | 0.0 | 73.49 Neigh | 0.0068834 | 0.0068834 | 0.0068834 | 0.0 | 5.52 Comm | 0.006104 | 0.006104 | 0.006104 | 0.0 | 4.89 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.05 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.27 Other | | 0.01968 | | | 15.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2293170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2293170 -235.20465 -235.20465 4.9423295 3.4657353 2.6009799 8.7602735 -235.20465 0 2293200 -235.20466 -235.20466 -0.8414486 -1.4712092 -0.58969714 -0.46343947 -235.20466 0 2293300 -235.20466 -235.20466 0.053567111 0.04811103 0.0043389232 0.10825138 -235.20466 0 2293383 -235.20466 -235.20466 -0.0060598975 -0.010182959 -0.0050718237 -0.0029249095 -235.20466 0 Loop time of 0.058291 on 1 procs for 213 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204654396 -235.204656268 -235.204656268 Force two-norm initial, final = 0.0211401 3.67785e-05 Force max component initial, final = 0.0188031 2.1857e-05 Final line search alpha, max atom move = 1 2.1857e-05 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044198 | 0.044198 | 0.044198 | 0.0 | 75.82 Neigh | 0.0017126 | 0.0017126 | 0.0017126 | 0.0 | 2.94 Comm | 0.0028458 | 0.0028458 | 0.0028458 | 0.0 | 4.88 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.05 Modify | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.32 Other | | 0.009316 | | | 15.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 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 : 2293383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2293383 -235.20496 -235.20496 -15.98221 -11.28518 -8.3570631 -28.304388 -235.20496 0 2293400 -235.20497 -235.20497 -1.6913365 -1.8501674 -1.6307025 -1.5931395 -235.20497 0 2293500 -235.20498 -235.20498 -0.22089915 -0.20309941 -0.42826103 -0.031337008 -235.20498 0 2293600 -235.20498 -235.20498 -0.049309178 -0.0490159 -0.0080123715 -0.090899262 -235.20498 0 2293700 -235.20498 -235.20498 -0.0783175 -0.065719737 -0.15856808 -0.010664685 -235.20498 0 2293800 -235.20498 -235.20498 -0.0095037987 -0.004464343 -0.017194906 -0.0068521472 -235.20498 0 2293900 -235.20498 -235.20498 -0.022973736 -0.03475467 -0.017892148 -0.016274391 -235.20498 0 2293957 -235.20498 -235.20498 0.0048267788 0.0069664972 0.0020597228 0.0054541163 -235.20498 0 Loop time of 0.187146 on 1 procs for 574 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204957123 -235.20497709 -235.20497709 Force two-norm initial, final = 0.0683382 3.54836e-05 Force max component initial, final = 0.0607533 1.49525e-05 Final line search alpha, max atom move = 1 1.49525e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14172 | 0.14172 | 0.14172 | 0.0 | 75.73 Neigh | 0.0046263 | 0.0046263 | 0.0046263 | 0.0 | 2.47 Comm | 0.0089285 | 0.0089285 | 0.0089285 | 0.0 | 4.77 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.06 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.31 Other | | 0.03119 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2293957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2293957 -235.2056 -235.2056 -35.517454 -25.263747 -18.15122 -63.137394 -235.2056 0 2294000 -235.20567 -235.20567 2.934646 1.3781395 0.90999687 6.5158018 -235.20567 0 2294100 -235.20568 -235.20568 -3.0993679 -3.8629066 -4.0621951 -1.373002 -235.20568 0 2294200 -235.2057 -235.2057 -6.4805152 -6.8647149 -6.9600513 -5.6167795 -235.2057 0 2294300 -235.2057 -235.2057 -0.57735875 -0.24833539 -0.3967256 -1.0870153 -235.2057 0 2294400 -235.2057 -235.2057 -0.044328888 -0.012040925 -0.016783155 -0.10416258 -235.2057 0 2294500 -235.2057 -235.2057 -0.02195966 -0.0095727032 -0.028002061 -0.028304216 -235.2057 0 2294600 -235.2057 -235.2057 -0.027806879 -0.053708657 -0.01589922 -0.013812758 -235.2057 0 2294700 -235.2057 -235.2057 -0.0018744852 -0.0070333048 -0.0073997191 0.0088095682 -235.2057 0 2294800 -235.2057 -235.2057 -0.0034763323 -0.0032438388 -0.0046965088 -0.0024886493 -235.2057 0 2294900 -235.2057 -235.2057 -0.0016508629 -0.00083213667 -0.0029903354 -0.0011301164 -235.2057 0 2295000 -235.2057 -235.2057 -0.0019950804 -0.0035371998 -0.0015665729 -0.0008814684 -235.2057 0 2295046 -235.2057 -235.2057 7.0485768e-06 1.3489215e-05 0.00017658704 -0.00016893052 -235.2057 0 Loop time of 0.411962 on 1 procs for 1089 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205602955 -235.20570497 -235.20570497 Force two-norm initial, final = 0.152212 6.02957e-07 Force max component initial, final = 0.135516 3.78989e-07 Final line search alpha, max atom move = 1 3.78989e-07 Iterations, force evaluations = 1089 2177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2523 | 0.2523 | 0.2523 | 0.0 | 61.24 Neigh | 0.081202 | 0.081202 | 0.081202 | 0.0 | 19.71 Comm | 0.022699 | 0.022699 | 0.022699 | 0.0 | 5.51 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.05 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.24 Other | | 0.05456 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 402 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2295046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2295046 -235.20747 -235.20747 -82.268949 -72.911675 -28.523101 -145.37207 -235.20747 0 2295100 -235.20826 -235.20826 -1.9626481 -4.0687712 -4.1046023 2.285429 -235.20826 0 2295200 -235.20828 -235.20828 2.3808288 3.4972226 3.5265317 0.11873212 -235.20828 0 2295300 -235.20829 -235.20829 -3.2374563 -2.673276 -2.6458042 -4.3932887 -235.20829 0 2295400 -235.2083 -235.2083 -40.577161 -50.802622 -51.023379 -19.905481 -235.2083 0 2295500 -235.20836 -235.20836 -4.2762549 -5.0845919 -4.6520815 -3.0920914 -235.20836 0 2295600 -235.20837 -235.20837 0.42572906 0.5133544 0.23027519 0.5335576 -235.20837 0 2295700 -235.20837 -235.20837 -0.0096444174 -0.014043594 -0.006919344 -0.0079703147 -235.20837 0 2295800 -235.20837 -235.20837 0.0014001046 0.0077516328 -0.017826298 0.014274979 -235.20837 0 2295900 -235.20837 -235.20837 -0.00060744524 -0.0015711417 -0.00078853239 0.0005373384 -235.20837 0 2296000 -235.20837 -235.20837 0.00081534956 0.00055831797 0.00030610678 0.0015816239 -235.20837 0 2296100 -235.20837 -235.20837 0.00083291158 0.0014052349 0.00074257675 0.00035092307 -235.20837 0 2296186 -235.20837 -235.20837 0.0011094538 0.0011282669 0.0015954796 0.00060461473 -235.20837 0 Loop time of 0.487492 on 1 procs for 1140 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 = -235.207467313 -235.208368517 -235.208368517 Force two-norm initial, final = 0.358069 4.39257e-06 Force max component initial, final = 0.312004 3.42297e-06 Final line search alpha, max atom move = 1 3.42297e-06 Iterations, force evaluations = 1140 2279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26184 | 0.26184 | 0.26184 | 0.0 | 53.71 Neigh | 0.13834 | 0.13834 | 0.13834 | 0.0 | 28.38 Comm | 0.028734 | 0.028734 | 0.028734 | 0.0 | 5.89 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.05 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.19 Other | | 0.05743 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 668 Dangerous builds = 579 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2296186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2296186 -235.22045 -235.22045 -162.86543 -147.85107 -51.611474 -289.13376 -235.22045 0 2296200 -235.22371 -235.22371 14.028365 8.8758047 19.287274 13.922014 -235.22371 0 2296300 -235.22395 -235.22395 -14.82516 -19.319315 -18.657033 -6.4991327 -235.22395 0 2296400 -235.22445 -235.22445 -1.7387438 -8.7766949 -7.8515885 11.412052 -235.22445 0 2296500 -235.22453 -235.22453 -1.6342397 -1.5745312 -1.5746087 -1.7535792 -235.22453 0 2296600 -235.22454 -235.22454 -0.83507563 -0.58214161 -1.1726374 -0.75044786 -235.22454 0 2296700 -235.22454 -235.22454 -0.048723908 -0.056337421 -0.012205148 -0.077629153 -235.22454 0 2296800 -235.22454 -235.22454 -0.020088291 -0.0067537467 -0.05023223 -0.0032788953 -235.22454 0 2296900 -235.22454 -235.22454 0.00067286698 0.027300471 -0.0095183612 -0.015763509 -235.22454 0 2297000 -235.22454 -235.22454 0.03695229 0.055291106 0.066006566 -0.010440801 -235.22454 0 2297100 -235.22454 -235.22454 0.040215743 0.06854939 0.070692107 -0.018594266 -235.22454 0 2297200 -235.22454 -235.22454 0.010678727 0.008703198 0.015903422 0.0074295602 -235.22454 0 2297300 -235.22454 -235.22454 0.0072061706 -0.023162863 0.022467696 0.022313679 -235.22454 0 2297400 -235.22454 -235.22454 0.034670389 0.04083567 0.033514634 0.029660863 -235.22454 0 2297500 -235.22454 -235.22454 0.012772192 0.015346065 0.01067239 0.012298121 -235.22454 0 2297526 -235.22454 -235.22454 0.0034302852 0.0060139331 0.00052915457 0.003747768 -235.22454 0 Loop time of 0.461693 on 1 procs for 1340 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 = -235.220450277 -235.224536352 -235.224536352 Force two-norm initial, final = 0.714414 2.08832e-05 Force max component initial, final = 0.620436 1.29036e-05 Final line search alpha, max atom move = 1 1.29036e-05 Iterations, force evaluations = 1340 2679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29053 | 0.29053 | 0.29053 | 0.0 | 62.93 Neigh | 0.081894 | 0.081894 | 0.081894 | 0.0 | 17.74 Comm | 0.02518 | 0.02518 | 0.02518 | 0.0 | 5.45 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.05 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.24 Other | | 0.06275 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 401 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2297526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2297526 -235.25084 -235.25084 -146.49501 -102.10728 -66.345618 -271.03213 -235.25084 0 2297600 -235.25327 -235.25327 3.3187586 11.920659 10.736579 -12.700962 -235.25327 0 2297700 -235.25337 -235.25337 -5.619073 -6.2035077 -6.1135492 -4.5401621 -235.25337 0 2297800 -235.25339 -235.25339 -6.6049433 -6.8759351 -4.2894791 -8.6494158 -235.25339 0 2297900 -235.2534 -235.2534 0.34459976 0.40742342 0.2866074 0.33976845 -235.2534 0 2298000 -235.2534 -235.2534 0.68361827 0.59339935 0.82070473 0.63675075 -235.2534 0 2298100 -235.2534 -235.2534 0.054276405 0.075681909 0.10208561 -0.014938304 -235.2534 0 2298200 -235.2534 -235.2534 0.02156079 0.026275504 0.027200483 0.011206383 -235.2534 0 2298300 -235.2534 -235.2534 -4.1159597e-05 0.00038469935 -0.00024278762 -0.00026539052 -235.2534 0 2298400 -235.2534 -235.2534 -6.4326347e-05 -0.0001980184 3.9979867e-05 -3.4940505e-05 -235.2534 0 2298500 -235.2534 -235.2534 -2.6761063e-06 -2.9050141e-06 -2.164579e-06 -2.9587258e-06 -235.2534 0 2298531 -235.2534 -235.2534 2.6664924e-07 1.3004488e-06 5.6037927e-08 -5.56539e-07 -235.2534 0 Loop time of 0.335601 on 1 procs for 1005 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 = -235.250842981 -235.253402348 -235.253402348 Force two-norm initial, final = 0.644793 3.11419e-09 Force max component initial, final = 0.581362 2.78854e-09 Final line search alpha, max atom move = 1 2.78854e-09 Iterations, force evaluations = 1005 2007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21687 | 0.21687 | 0.21687 | 0.0 | 64.62 Neigh | 0.053649 | 0.053649 | 0.053649 | 0.0 | 15.99 Comm | 0.017902 | 0.017902 | 0.017902 | 0.0 | 5.33 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.05 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.24 Other | | 0.0462 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 279 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2298531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2298531 -235.28243 -235.28243 -112.46613 -56.464481 -71.459218 -209.47469 -235.28243 0 2298600 -235.28339 -235.28339 8.2686577 8.7383744 8.6694484 7.3981501 -235.28339 0 2298700 -235.28355 -235.28355 -3.1373689 -4.1739521 -4.3646007 -0.87355396 -235.28355 0 2298800 -235.28357 -235.28357 -1.2002883 -2.6744121 0.24761767 -1.1740705 -235.28357 0 2298900 -235.28357 -235.28357 0.009313365 0.059596861 0.054731811 -0.086388577 -235.28357 0 2299000 -235.28357 -235.28357 0.008582352 0.0013661259 0.020051372 0.0043295583 -235.28357 0 2299100 -235.28357 -235.28357 0.0028648615 0.0066907481 -0.0022540077 0.004157844 -235.28357 0 2299200 -235.28357 -235.28357 0.013271255 0.017325675 0.018324279 0.0041638103 -235.28357 0 2299300 -235.28357 -235.28357 -0.0011253511 1.2588793e-05 -0.0016471367 -0.0017415055 -235.28357 0 2299393 -235.28357 -235.28357 0.00048541785 0.0005342894 0.00063938623 0.00028257792 -235.28357 0 Loop time of 0.313747 on 1 procs for 862 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.282425338 -235.283568876 -235.283568876 Force two-norm initial, final = 0.494023 2.13894e-06 Force max component initial, final = 0.449183 1.37089e-06 Final line search alpha, max atom move = 1 1.37089e-06 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19983 | 0.19983 | 0.19983 | 0.0 | 63.69 Neigh | 0.053162 | 0.053162 | 0.053162 | 0.0 | 16.94 Comm | 0.016963 | 0.016963 | 0.016963 | 0.0 | 5.41 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.04 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.23 Other | | 0.04293 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 268 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2299393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2299393 -235.30641 -235.30641 -112.94734 -63.906718 -86.668051 -188.26725 -235.30641 0 2299400 -235.30654 -235.30654 -24.800682 -12.94557 -11.814865 -49.641611 -235.30654 0 2299500 -235.30707 -235.30707 4.3765111 3.1745886 2.808709 7.1462357 -235.30707 0 2299600 -235.30708 -235.30708 -4.7062901 -5.6801516 -5.879659 -2.5590596 -235.30708 0 2299700 -235.3071 -235.3071 -1.8280833 -0.490132 -0.13012982 -4.863988 -235.3071 0 2299800 -235.30717 -235.30717 0.82902274 -0.28826867 -0.59122352 3.3665604 -235.30717 0 2299900 -235.3072 -235.3072 0.073312354 0.078018504 0.15771688 -0.015798321 -235.3072 0 2300000 -235.3072 -235.3072 -0.016486659 0.030642316 -0.089844169 0.0097418749 -235.3072 0 2300100 -235.3072 -235.3072 0.011941752 0.023857236 0.002921284 0.0090467371 -235.3072 0 2300200 -235.3072 -235.3072 0.074412482 0.11269775 0.064613571 0.04592612 -235.3072 0 2300300 -235.3072 -235.3072 0.0036532342 -0.0030838701 0.0072965748 0.0067469978 -235.3072 0 2300400 -235.3072 -235.3072 0.0015746296 -0.000171315 -0.00063650154 0.0055317054 -235.3072 0 2300486 -235.3072 -235.3072 0.01536918 0.011706288 0.0064799369 0.027921316 -235.3072 0 Loop time of 0.468578 on 1 procs for 1093 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.306414078 -235.307197808 -235.307197808 Force two-norm initial, final = 0.467392 6.65941e-05 Force max component initial, final = 0.40362 5.98645e-05 Final line search alpha, max atom move = 1 5.98645e-05 Iterations, force evaluations = 1093 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24649 | 0.24649 | 0.24649 | 0.0 | 52.60 Neigh | 0.14033 | 0.14033 | 0.14033 | 0.0 | 29.95 Comm | 0.02777 | 0.02777 | 0.02777 | 0.0 | 5.93 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.04 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.19 Other | | 0.05287 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 690 Dangerous builds = 611 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2300486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2300486 -235.32125 -235.32125 -124.54591 -88.918656 -91.292259 -193.42681 -235.32125 0 2300500 -235.32142 -235.32142 -13.849076 -5.9517018 -3.7744696 -31.821056 -235.32142 0 2300600 -235.3217 -235.3217 11.694996 7.6196909 6.0646714 21.400626 -235.3217 0 2300700 -235.32183 -235.32183 -12.243472 -14.814157 -15.594804 -6.3214549 -235.32183 0 2300800 -235.3219 -235.3219 -4.9266454 -2.2578031 -1.2952699 -11.226863 -235.3219 0 2300900 -235.32194 -235.32194 4.7965341 2.9674694 2.2334332 9.1886998 -235.32194 0 2301000 -235.32197 -235.32197 -6.0753638 -7.3201382 -7.7170567 -3.1888964 -235.32197 0 2301100 -235.32199 -235.32199 -2.6791637 -1.1050204 -0.50709603 -6.4253746 -235.32199 0 2301200 -235.32201 -235.32201 3.0035306 1.918932 1.4735088 5.6181509 -235.32201 0 2301300 -235.32202 -235.32202 -3.7741513 -4.5463447 -4.7973195 -1.9787896 -235.32202 0 2301400 -235.32203 -235.32203 -1.3618971 -0.257628 0.16603143 -3.9940949 -235.32203 0 2301500 -235.32204 -235.32204 2.5446294 1.7460065 1.4112497 4.476632 -235.32204 0 2301600 -235.32204 -235.32204 -2.23222 -2.8264643 -3.0290884 -0.84110723 -235.32204 0 2301700 -235.32205 -235.32205 -0.71120153 0.36402911 0.77643191 -3.2740656 -235.32205 0 2301800 -235.32211 -235.32211 -25.120706 -19.919438 -29.705377 -25.737303 -235.32211 0 2301900 -235.32212 -235.32212 -2.0568427 -1.7843019 -1.1115436 -3.2746828 -235.32212 0 2302000 -235.32213 -235.32213 -0.12188283 -0.18113624 -0.082415879 -0.10209638 -235.32213 0 2302100 -235.32213 -235.32213 -0.080155521 -0.079210341 -0.16820106 0.0069448355 -235.32213 0 2302200 -235.32213 -235.32213 -0.032220063 -0.0096846566 -0.05900401 -0.027971522 -235.32213 0 2302300 -235.32213 -235.32213 -0.03044157 -0.057447704 -0.021370522 -0.012506484 -235.32213 0 2302400 -235.32213 -235.32213 -0.047585152 -0.010061881 -0.016264572 -0.116429 -235.32213 0 2302500 -235.32213 -235.32213 -0.01695644 0.0072650168 -0.045222499 -0.012911839 -235.32213 0 2302600 -235.32213 -235.32213 -0.019919032 -0.089188442 0.015966059 0.013465288 -235.32213 0 2302700 -235.32213 -235.32213 0.0067744847 0.0036466196 0.0019671088 0.014709726 -235.32213 0 2302800 -235.32213 -235.32213 0.0095500883 0.01528636 0.010300634 0.0030632705 -235.32213 0 2302890 -235.32213 -235.32213 0.0021881569 -0.00010531268 0.0032611235 0.0034086599 -235.32213 0 Loop time of 1.18364 on 1 procs for 2404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.32125332 -235.322126301 -235.322126301 Force two-norm initial, final = 0.498531 1.39304e-05 Force max component initial, final = 0.414591 7.30646e-06 Final line search alpha, max atom move = 1 7.30646e-06 Iterations, force evaluations = 2404 4808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55278 | 0.55278 | 0.55278 | 0.0 | 46.70 Neigh | 0.43378 | 0.43378 | 0.43378 | 0.0 | 36.65 Comm | 0.074714 | 0.074714 | 0.074714 | 0.0 | 6.31 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.04 Modify | 0.0019672 | 0.0019672 | 0.0019672 | 0.0 | 0.17 Other | | 0.12 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2194 Dangerous builds = 1964 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2302890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2302890 -235.329 -235.329 -137.17667 -112.13515 -86.638696 -212.75618 -235.329 0 2302900 -235.32923 -235.32923 -37.934399 -48.596026 -52.11306 -13.094111 -235.32923 0 2303000 -235.33017 -235.33017 -3.6909653 -1.7372566 -0.89261882 -8.4430206 -235.33017 0 2303100 -235.3302 -235.3302 4.048101 2.569164 1.9087826 7.6663562 -235.3302 0 2303200 -235.33022 -235.33022 -5.4675339 -6.5193567 -6.905828 -2.977417 -235.33022 0 2303300 -235.33023 -235.33023 -2.5243123 -1.0510471 -0.41345956 -6.1084301 -235.33023 0 2303400 -235.33025 -235.33025 3.0066607 1.9296526 1.4385947 5.6517347 -235.33025 0 2303500 -235.33026 -235.33026 -4.1091783 -4.8924843 -5.1859635 -2.2490873 -235.33026 0 2303600 -235.33027 -235.33027 -1.6245609 -0.47253698 0.028234336 -4.4293802 -235.33027 0 2303700 -235.33028 -235.33028 2.7381305 1.8871148 1.4912283 4.8360484 -235.33028 0 2303800 -235.33029 -235.33029 -2.9855284 -3.6711468 -3.9370515 -1.3483869 -235.33029 0 2303900 -235.3303 -235.3303 -1.0961453 -0.066332088 0.38274405 -3.6048478 -235.3303 0 2304000 -235.3303 -235.3303 2.3808946 1.6272824 1.2749864 4.2404149 -235.3303 0 2304100 -235.33031 -235.33031 -2.1132126 -2.6652413 -2.8842613 -0.79013536 -235.33031 0 2304200 -235.33032 -235.33032 -0.6955104 0.34871885 0.80452038 -3.2397704 -235.33032 0 2304300 -235.33041 -235.33041 -2.1307569 -7.6693358 1.7322227 -0.45515758 -235.33041 0 2304400 -235.33042 -235.33042 -0.031173699 -0.82951378 1.0196224 -0.28362967 -235.33042 0 2304500 -235.33042 -235.33042 0.89757429 0.33382373 1.433138 0.92576113 -235.33042 0 2304600 -235.33042 -235.33042 -0.012677125 -0.0081084017 -0.013048444 -0.016874531 -235.33042 0 2304700 -235.33042 -235.33042 0.0062741278 0.007008488 0.017668558 -0.005854663 -235.33042 0 2304800 -235.33042 -235.33042 0.00027358136 -0.0010210476 -0.00070951461 0.0025513062 -235.33042 0 2304815 -235.33042 -235.33042 -0.00074629693 -0.0012978815 -0.001107553 0.0001665437 -235.33042 0 Loop time of 1.04797 on 1 procs for 1925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328996437 -235.330419135 -235.330419135 Force two-norm initial, final = 0.550324 3.75795e-06 Force max component initial, final = 0.455903 2.77992e-06 Final line search alpha, max atom move = 1 2.77992e-06 Iterations, force evaluations = 1925 3849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44681 | 0.44681 | 0.44681 | 0.0 | 42.64 Neigh | 0.43398 | 0.43398 | 0.43398 | 0.0 | 41.41 Comm | 0.068495 | 0.068495 | 0.068495 | 0.0 | 6.54 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.03 Modify | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.15 Other | | 0.09675 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2296 Dangerous builds = 2054 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2304815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2304815 -235.33397 -235.33397 -137.83119 -115.57865 -74.25269 -223.66224 -235.33397 0 2304900 -235.33548 -235.33548 -6.098768 -11.901245 -14.240885 7.8458253 -235.33548 0 2305000 -235.33561 -235.33561 4.9511454 8.0657526 9.2760165 -2.4883329 -235.33561 0 2305100 -235.33571 -235.33571 -10.864519 -9.8444614 -9.3335686 -13.415526 -235.33571 0 2305200 -235.33581 -235.33581 -9.029707 -10.80852 -11.558897 -4.7217036 -235.33581 0 2305300 -235.33586 -235.33586 -4.167451 -2.0285585 -1.0232031 -9.4505913 -235.33586 0 2305400 -235.33589 -235.33589 4.44444 2.7026918 1.8263895 8.8042388 -235.33589 0 2305500 -235.33592 -235.33592 -6.5589993 -7.8325367 -8.3899475 -3.4545138 -235.33592 0 2305600 -235.33594 -235.33594 -3.1781124 -1.5233491 -0.71307212 -7.2979161 -235.33594 0 2305700 -235.33596 -235.33596 3.6048752 2.4565417 1.8564982 6.5015859 -235.33596 0 2305800 -235.33598 -235.33598 -4.9916273 -5.8934097 -6.2957606 -2.7857117 -235.33598 0 2305900 -235.33599 -235.33599 -2.2829016 -0.94197253 -0.27164549 -5.6350867 -235.33599 0 2306000 -235.33601 -235.33601 2.8618953 1.8476614 1.3140319 5.4239926 -235.33601 0 2306100 -235.33602 -235.33602 -4.0521356 -4.7874967 -5.1207916 -2.2481185 -235.33602 0 2306200 -235.33603 -235.33603 -1.6512789 -0.53316544 0.032491206 -4.4531625 -235.33603 0 2306300 -235.33604 -235.33604 2.6939007 1.8463969 1.3932823 4.8420228 -235.33604 0 2306400 -235.33605 -235.33605 -3.1848703 -3.8568665 -4.1691272 -1.5286172 -235.33605 0 2306500 -235.33606 -235.33606 -1.2499886 -0.24871634 0.26189281 -3.7631422 -235.33606 0 2306600 -235.33606 -235.33606 2.7911979 2.0604126 1.6625154 4.6506658 -235.33606 0 2306700 -235.33607 -235.33607 -2.5240484 -3.112036 -3.3899573 -1.070152 -235.33607 0 2306800 -235.33608 -235.33608 -0.90479647 0.056757818 0.5493303 -3.3204775 -235.33608 0 2306900 -235.33608 -235.33608 2.2247798 1.5085878 1.1213161 4.0444355 -235.33608 0 2307000 -235.33619 -235.33619 3.3263673 13.495863 16.752601 -20.269362 -235.33619 0 2307100 -235.33622 -235.33622 0.16282109 1.593405 -0.56361964 -0.54132207 -235.33622 0 2307200 -235.33622 -235.33622 0.8463847 1.5758413 0.57034268 0.39297012 -235.33622 0 2307284 -235.33622 -235.33622 -0.012617125 -0.015232783 0.00085905588 -0.023477648 -235.33622 0 Loop time of 1.48705 on 1 procs for 2469 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 = -235.333966122 -235.336216995 -235.336216995 Force two-norm initial, final = 0.565636 6.94006e-05 Force max component initial, final = 0.47911 5.02979e-05 Final line search alpha, max atom move = 1 5.02979e-05 Iterations, force evaluations = 2469 4938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57592 | 0.57592 | 0.57592 | 0.0 | 38.73 Neigh | 0.68488 | 0.68488 | 0.68488 | 0.0 | 46.06 Comm | 0.09951 | 0.09951 | 0.09951 | 0.0 | 6.69 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.03 Modify | 0.0021122 | 0.0021122 | 0.0021122 | 0.0 | 0.14 Other | | 0.1242 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 3670 Dangerous builds = 3295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2307284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2307284 -235.33867 -235.33867 -95.202031 -74.373606 -54.296766 -156.93572 -235.33867 0 2307300 -235.33928 -235.33928 -5.3359397 -2.6753867 3.4326008 -16.765033 -235.33928 0 2307400 -235.33934 -235.33934 4.8630547 2.8629988 1.603774 10.122391 -235.33934 0 2307500 -235.33937 -235.33937 -6.8930484 -8.1676843 -8.9353015 -3.5761593 -235.33937 0 2307600 -235.33939 -235.33939 -2.9946559 -1.4967908 -0.54970596 -6.9374711 -235.33939 0 2307700 -235.33948 -235.33948 2.3206796 2.9272952 3.3164997 0.71824376 -235.33948 0 2307800 -235.33949 -235.33949 -2.263265 -1.7932526 -1.4704907 -3.5260517 -235.33949 0 2307900 -235.33954 -235.33954 -1.0948998 -0.70577592 -1.0596274 -1.5192962 -235.33954 0 2308000 -235.33955 -235.33955 -0.20296733 -0.50999717 0.80878033 -0.90768516 -235.33955 0 2308100 -235.33955 -235.33955 -0.25179324 -0.22786775 -0.36150736 -0.16600461 -235.33955 0 2308200 -235.33955 -235.33955 -0.016134045 -0.002654054 0.0089737044 -0.054721786 -235.33955 0 2308300 -235.33955 -235.33955 -0.0048299485 -0.011372018 -0.003006898 -0.00011092978 -235.33955 0 2308400 -235.33955 -235.33955 -0.019572561 -0.02083369 -0.018621617 -0.019262376 -235.33955 0 2308463 -235.33955 -235.33955 -0.0014274861 -0.001147872 -0.0011737826 -0.0019608036 -235.33955 0 Loop time of 0.515067 on 1 procs for 1179 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 = -235.338667637 -235.3395546 -235.3395546 Force two-norm initial, final = 0.391737 5.54014e-06 Force max component initial, final = 0.336031 4.19886e-06 Final line search alpha, max atom move = 1 4.19886e-06 Iterations, force evaluations = 1179 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25051 | 0.25051 | 0.25051 | 0.0 | 48.64 Neigh | 0.17837 | 0.17837 | 0.17837 | 0.0 | 34.63 Comm | 0.031866 | 0.031866 | 0.031866 | 0.0 | 6.19 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.04 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.17 Other | | 0.05325 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 952 Dangerous builds = 832 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2308463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2308463 -235.33571 -235.33571 2.16731 -16.284622 10.247931 12.538621 -235.33571 0 2308500 -235.33578 -235.33578 -12.2022 -11.324593 -10.689837 -14.592169 -235.33578 0 2308600 -235.33584 -235.33584 -3.5314261 -6.1512827 -7.5651393 3.1221437 -235.33584 0 2308700 -235.33585 -235.33585 2.1767515 3.0101014 3.4920175 0.02813578 -235.33585 0 2308800 -235.33586 -235.33586 -2.3903756 -1.8250749 -1.4957789 -3.8502729 -235.33586 0 2308900 -235.33587 -235.33587 0.27215727 0.27443013 0.17359778 0.3684439 -235.33587 0 2309000 -235.33588 -235.33588 0.12405019 0.064051987 0.22496039 0.083138209 -235.33588 0 2309100 -235.33588 -235.33588 0.0011934246 -0.0017478136 0.0059511442 -0.00062305685 -235.33588 0 2309162 -235.33588 -235.33588 0.0030443494 0.012334552 -0.0047879521 0.0015864482 -235.33588 0 Loop time of 0.324711 on 1 procs for 699 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335711064 -235.335875921 -235.335875921 Force two-norm initial, final = 0.0553314 2.87154e-05 Force max component initial, final = 0.0348595 2.64097e-05 Final line search alpha, max atom move = 1 2.64097e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1533 | 0.1533 | 0.1533 | 0.0 | 47.21 Neigh | 0.11762 | 0.11762 | 0.11762 | 0.0 | 36.22 Comm | 0.020249 | 0.020249 | 0.020249 | 0.0 | 6.24 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.04 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.17 Other | | 0.03287 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 616 Dangerous builds = 541 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2309162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2309162 -235.32798 -235.32798 113.70374 77.537059 82.02397 181.55018 -235.32798 0 2309200 -235.3293 -235.3293 3.6144647 5.8121936 6.6080887 -1.5768881 -235.3293 0 2309300 -235.32938 -235.32938 -9.5437625 -8.7793622 -8.476865 -11.37506 -235.32938 0 2309400 -235.32943 -235.32943 -3.8093706 -7.0796509 -8.1565487 3.8080878 -235.32943 0 2309500 -235.32947 -235.32947 2.8307405 4.3881243 4.9013074 -0.79721016 -235.32947 0 2309600 -235.3297 -235.3297 -3.1517249 -2.3167457 -3.2766071 -3.8618219 -235.3297 0 2309700 -235.32973 -235.32973 -0.018754608 -0.048531845 0.037606074 -0.045338053 -235.32973 0 2309800 -235.32973 -235.32973 0.15841783 0.43269275 0.03647161 0.0060891256 -235.32973 0 2309900 -235.32973 -235.32973 0.032134741 -0.041649045 0.078652037 0.059401231 -235.32973 0 2310000 -235.32973 -235.32973 0.0056975598 0.00078345765 0.013050039 0.0032591824 -235.32973 0 2310100 -235.32973 -235.32973 0.051301733 0.0064416535 0.066351552 0.081111993 -235.32973 0 2310200 -235.32973 -235.32973 0.019686399 0.045249457 -0.013527018 0.027336758 -235.32973 0 2310300 -235.32973 -235.32973 0.010994329 -0.0062857911 0.038082756 0.0011860231 -235.32973 0 2310400 -235.32973 -235.32973 0.015755257 0.014527053 -0.00049815628 0.033236873 -235.32973 0 2310500 -235.32973 -235.32973 0.0065247734 0.006027994 0.010355683 0.0031906431 -235.32973 0 2310600 -235.32973 -235.32973 -0.053002603 -0.052416695 -0.04901324 -0.057577874 -235.32973 0 2310700 -235.32973 -235.32973 0.0063441844 0.0058225654 0.0008325836 0.012377404 -235.32973 0 2310800 -235.32973 -235.32973 -0.00032503321 0.00013692822 0.00057858414 -0.001690612 -235.32973 0 2310900 -235.32973 -235.32973 -1.9288674e-05 -0.00030953339 -0.00021384917 0.00046551653 -235.32973 0 2310929 -235.32973 -235.32973 -5.7001603e-07 -9.058248e-05 -6.922162e-05 0.00015809405 -235.32973 0 Loop time of 0.61769 on 1 procs for 1767 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.327980451 -235.329733528 -235.329733528 Force two-norm initial, final = 0.462161 6.91212e-07 Force max component initial, final = 0.388656 3.38422e-07 Final line search alpha, max atom move = 0.5 1.69211e-07 Iterations, force evaluations = 1767 3532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36563 | 0.36563 | 0.36563 | 0.0 | 59.19 Neigh | 0.13814 | 0.13814 | 0.13814 | 0.0 | 22.36 Comm | 0.035263 | 0.035263 | 0.035263 | 0.0 | 5.71 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.04 Modify | 0.0013108 | 0.0013108 | 0.0013108 | 0.0 | 0.21 Other | | 0.0771 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 732 Dangerous builds = 641 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2310929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2310929 -235.32014 -235.32014 136.6569 97.757954 73.708857 238.50389 -235.32014 0 2311000 -235.32209 -235.32209 -8.8171218 -8.1859562 -7.9440666 -10.321343 -235.32209 0 2311100 -235.32214 -235.32214 -3.560843 -6.7688392 -7.5654335 3.6517437 -235.32214 0 2311200 -235.32217 -235.32217 2.7873372 4.3651205 4.7598551 -0.76296405 -235.32217 0 2311300 -235.3222 -235.3222 -3.3121781 -1.8285122 -1.4260778 -6.6819444 -235.3222 0 2311400 -235.32247 -235.32247 0.60756819 -3.7310964 0.4860979 5.0677031 -235.32247 0 2311500 -235.32248 -235.32248 2.1287791 1.233418 3.5780498 1.5748694 -235.32248 0 2311600 -235.32248 -235.32248 -0.053340038 -0.006763116 -0.048114748 -0.10514225 -235.32248 0 2311700 -235.32248 -235.32248 -0.0094522999 0.016135918 -0.029072279 -0.015420539 -235.32248 0 2311800 -235.32248 -235.32248 -0.013492307 0.0018610337 -0.027355807 -0.014982148 -235.32248 0 2311846 -235.32248 -235.32248 -0.021022978 -0.007054017 -0.030972902 -0.025042016 -235.32248 0 Loop time of 0.414948 on 1 procs for 917 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 = -235.320143026 -235.322481357 -235.322481357 Force two-norm initial, final = 0.578842 8.80479e-05 Force max component initial, final = 0.510764 6.63562e-05 Final line search alpha, max atom move = 1 6.63562e-05 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2012 | 0.2012 | 0.2012 | 0.0 | 48.49 Neigh | 0.14414 | 0.14414 | 0.14414 | 0.0 | 34.74 Comm | 0.025548 | 0.025548 | 0.025548 | 0.0 | 6.16 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.16 Other | | 0.04323 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 766 Dangerous builds = 670 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2311846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2311846 -235.31193 -235.31193 150.31384 113.04428 90.298333 247.5989 -235.31193 0 2311900 -235.3135 -235.3135 -20.740713 -26.414983 -27.506015 -8.3011405 -235.3135 0 2312000 -235.31377 -235.31377 -0.2476331 -0.98167009 -0.25649406 0.49526484 -235.31377 0 2312100 -235.3138 -235.3138 -1.9647827 -0.81074862 -2.691593 -2.3920065 -235.3138 0 2312200 -235.3138 -235.3138 -0.83341131 -0.16295478 -0.80715405 -1.5301251 -235.3138 0 2312300 -235.3138 -235.3138 -0.011263808 -0.010643378 -0.011235818 -0.011912227 -235.3138 0 2312400 -235.3138 -235.3138 -0.0013042715 -0.0029394821 -0.0078651412 0.0068918088 -235.3138 0 2312500 -235.3138 -235.3138 -0.025249595 -0.027828471 -0.0085182573 -0.039402057 -235.3138 0 2312600 -235.3138 -235.3138 -0.0032351173 -0.0072643142 -0.0066743442 0.0042333066 -235.3138 0 2312700 -235.3138 -235.3138 0.00099950626 -0.0012499518 0.00091954937 0.0033289213 -235.3138 0 2312800 -235.3138 -235.3138 0.00083170317 0.00075914506 0.00094328751 0.00079267695 -235.3138 0 2312900 -235.3138 -235.3138 -3.2213837e-06 -3.1282245e-06 -3.1629993e-07 -6.2196267e-06 -235.3138 0 2312918 -235.3138 -235.3138 5.1168141e-06 4.8952835e-06 5.639613e-06 4.8155457e-06 -235.3138 0 Loop time of 0.34301 on 1 procs for 1072 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.311928906 -235.31379948 -235.31379948 Force two-norm initial, final = 0.618359 4.19976e-08 Force max component initial, final = 0.530442 1.20859e-08 Final line search alpha, max atom move = 0.5 6.04294e-09 Iterations, force evaluations = 1072 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22772 | 0.22772 | 0.22772 | 0.0 | 66.39 Neigh | 0.047653 | 0.047653 | 0.047653 | 0.0 | 13.89 Comm | 0.018063 | 0.018063 | 0.018063 | 0.0 | 5.27 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.05 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.25 Other | | 0.04856 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 256 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2312918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2312918 -235.299 -235.299 138.96412 102.607 95.829977 218.45537 -235.299 0 2313000 -235.2999 -235.2999 -5.2791894 -6.4153034 -6.5236928 -2.898572 -235.2999 0 2313100 -235.29991 -235.29991 -2.1744572 -0.64479366 -0.35025365 -5.5283243 -235.29991 0 2313200 -235.29993 -235.29993 2.7913903 1.6284471 1.4029759 5.3427481 -235.29993 0 2313300 -235.29994 -235.29994 -3.516464 -4.3568969 -4.4466687 -1.7458266 -235.29994 0 2313400 -235.29995 -235.29995 -1.2389486 -0.030735005 0.18936901 -3.8754799 -235.29995 0 2313500 -235.29995 -235.29995 2.4527498 1.5545615 1.3788893 4.4247987 -235.29995 0 2313600 -235.29996 -235.29996 -2.1771604 -2.8106466 -2.8830528 -0.8377819 -235.29996 0 2313700 -235.30004 -235.30004 -1.2321474 2.016945 -5.1261626 -0.58722467 -235.30004 0 2313800 -235.30005 -235.30005 0.024948907 0.045198807 -0.028274421 0.057922334 -235.30005 0 2313900 -235.30005 -235.30005 0.1203045 0.062145959 0.26621258 0.032554951 -235.30005 0 2314000 -235.30005 -235.30005 -0.02160274 -0.011473026 -0.019438455 -0.03389674 -235.30005 0 2314100 -235.30005 -235.30005 0.0010084163 0.0050017846 0.0016297526 -0.0036062883 -235.30005 0 2314200 -235.30005 -235.30005 0.000874672 0.00091540535 0.00062259963 0.001086011 -235.30005 0 2314285 -235.30005 -235.30005 0.00010659587 -5.7605112e-05 -8.5153348e-05 0.00046254606 -235.30005 0 Loop time of 0.693978 on 1 procs for 1367 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 = -235.298995811 -235.300049099 -235.300049099 Force two-norm initial, final = 0.559041 1.02406e-06 Force max component initial, final = 0.468166 9.91223e-07 Final line search alpha, max atom move = 1 9.91223e-07 Iterations, force evaluations = 1367 2732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33063 | 0.33063 | 0.33063 | 0.0 | 47.64 Neigh | 0.24348 | 0.24348 | 0.24348 | 0.0 | 35.08 Comm | 0.043635 | 0.043635 | 0.043635 | 0.0 | 6.29 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.03 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.18 Other | | 0.07477 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1238 Dangerous builds = 1097 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2314285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2314285 -235.27764 -235.27764 127.99505 84.520403 94.380539 205.0842 -235.27764 0 2314300 -235.27825 -235.27825 -5.8803989 -3.3423117 -2.9773714 -11.321514 -235.27825 0 2314400 -235.27845 -235.27845 16.285464 16.994575 11.359836 20.501981 -235.27845 0 2314500 -235.27848 -235.27848 -2.0983664 -3.0402418 -2.576331 -0.67852652 -235.27848 0 2314600 -235.27848 -235.27848 0.050918567 0.077765119 0.17711026 -0.10211968 -235.27848 0 2314700 -235.27848 -235.27848 -0.00099288301 0.013453 -0.012216573 -0.0042150761 -235.27848 0 2314800 -235.27848 -235.27848 0.032080269 0.021796041 0.068504733 0.0059400317 -235.27848 0 2314900 -235.27848 -235.27848 0.0091178952 0.0039065036 0.01642107 0.0070261123 -235.27848 0 2315000 -235.27848 -235.27848 -0.0016390829 -0.0022839608 -0.0022338774 -0.00039941053 -235.27848 0 2315100 -235.27848 -235.27848 5.3862285e-05 -1.7848795e-05 5.2497505e-05 0.00012693814 -235.27848 0 2315200 -235.27848 -235.27848 6.0306417e-05 7.0038643e-05 4.559725e-05 6.5283358e-05 -235.27848 0 2315300 -235.27848 -235.27848 1.0828788e-07 2.1922254e-07 1.3588582e-07 -3.0244703e-08 -235.27848 0 2315374 -235.27848 -235.27848 2.3046754e-08 2.7649596e-08 3.707712e-08 4.4135455e-09 -235.27848 0 Loop time of 0.345332 on 1 procs for 1089 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 = -235.277643251 -235.278478874 -235.278478874 Force two-norm initial, final = 0.51898 1.65895e-10 Force max component initial, final = 0.439631 7.94902e-11 Final line search alpha, max atom move = 1 7.94902e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23397 | 0.23397 | 0.23397 | 0.0 | 67.75 Neigh | 0.040437 | 0.040437 | 0.040437 | 0.0 | 11.71 Comm | 0.018101 | 0.018101 | 0.018101 | 0.0 | 5.24 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.06 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.27 Other | | 0.0517 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 195 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2315374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2315374 -235.2486 -235.2486 125.1811 70.428021 87.19465 217.92064 -235.2486 0 2315400 -235.24943 -235.24943 -10.210543 -7.9401886 -8.1706874 -14.520752 -235.24943 0 2315500 -235.24948 -235.24948 -3.1053526 -6.6620411 -6.4271172 3.7731005 -235.24948 0 2315600 -235.24951 -235.24951 2.4948209 4.2955701 4.1710131 -0.98212063 -235.24951 0 2315700 -235.24953 -235.24953 -5.0325139 -4.4222463 -4.3842372 -6.2910583 -235.24953 0 2315800 -235.24964 -235.24964 12.281194 14.254607 13.954797 8.6341772 -235.24964 0 2315900 -235.24967 -235.24967 -0.074129929 -0.10269418 0.015581234 -0.13527684 -235.24967 0 2316000 -235.24967 -235.24967 -0.090018422 -0.026698522 -0.13552103 -0.10783571 -235.24967 0 2316100 -235.24967 -235.24967 0.11419344 0.075656366 0.13548409 0.13143986 -235.24967 0 2316200 -235.24967 -235.24967 -0.012402365 -0.0081047168 -0.018188132 -0.010914245 -235.24967 0 2316300 -235.24967 -235.24967 -0.0018950144 0.0015421293 -0.0043413046 -0.0028858679 -235.24967 0 2316399 -235.24967 -235.24967 0.00083285719 0.0013655678 0.00050625912 0.0006267447 -235.24967 0 Loop time of 0.47276 on 1 procs for 1025 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.248597611 -235.24967079 -235.24967079 Force two-norm initial, final = 0.528648 4.13295e-06 Force max component initial, final = 0.46726 2.92936e-06 Final line search alpha, max atom move = 1 2.92936e-06 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2414 | 0.2414 | 0.2414 | 0.0 | 51.06 Neigh | 0.1469 | 0.1469 | 0.1469 | 0.0 | 31.07 Comm | 0.028833 | 0.028833 | 0.028833 | 0.0 | 6.10 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.04 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.19 Other | | 0.05457 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 718 Dangerous builds = 633 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2316399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2316399 -235.26872 -235.26872 -128.45185 -58.183331 -85.636736 -241.53548 -235.26872 0 2316400 -235.2688 -235.2688 3.6686524 66.461097 39.982288 -95.437428 -235.2688 0 2316500 -235.27097 -235.27097 -1.756725 -3.5147874 -3.5870378 1.8316503 -235.27097 0 2316600 -235.27098 -235.27098 2.7652433 3.4015881 3.4105444 1.4835974 -235.27098 0 2316700 -235.27098 -235.27098 -3.3537605 -2.2208447 -2.1115766 -5.7288603 -235.27098 0 2316800 -235.27106 -235.27106 1.7738645 2.4079161 2.5250168 0.38866052 -235.27106 0 2316900 -235.27107 -235.27107 -1.692266 -3.605491 -1.0172661 -0.45404103 -235.27107 0 2317000 -235.27107 -235.27107 -0.0089928 -0.22219396 0.11453791 0.080677649 -235.27107 0 2317100 -235.27107 -235.27107 0.082857526 0.13102888 0.067946039 0.04959766 -235.27107 0 2317200 -235.27107 -235.27107 0.0051278454 0.024947908 -0.017001652 0.0074372806 -235.27107 0 2317300 -235.27107 -235.27107 0.013740023 0.014348708 0.0079205908 0.018950769 -235.27107 0 2317400 -235.27107 -235.27107 0.0056092554 0.021223088 -0.0081301643 0.0037348429 -235.27107 0 2317460 -235.27107 -235.27107 -0.0011950284 0.010671341 -0.010364052 -0.0038923748 -235.27107 0 Loop time of 0.402406 on 1 procs for 1061 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.268722982 -235.271070282 -235.271070282 Force two-norm initial, final = 0.572042 4.0683e-05 Force max component initial, final = 0.518021 2.2873e-05 Final line search alpha, max atom move = 1 2.2873e-05 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22034 | 0.22034 | 0.22034 | 0.0 | 54.76 Neigh | 0.10939 | 0.10939 | 0.10939 | 0.0 | 27.18 Comm | 0.023948 | 0.023948 | 0.023948 | 0.0 | 5.95 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.04 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.20 Other | | 0.04775 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 580 Dangerous builds = 492 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2317460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2317460 -235.23903 -235.23903 122.0443 59.203347 76.782498 230.14706 -235.23903 0 2317500 -235.24013 -235.24013 -13.40454 -14.613913 -13.09933 -12.500377 -235.24013 0 2317600 -235.24023 -235.24023 -6.6567373 -5.9289232 -5.9149493 -8.1263394 -235.24023 0 2317700 -235.24026 -235.24026 -2.2738418 -4.9825972 -4.7441725 2.9052443 -235.24026 0 2317800 -235.24028 -235.24028 2.3339039 3.8494105 3.7131673 -0.5608662 -235.24028 0 2317900 -235.2404 -235.2404 -0.61718066 -0.65910141 -2.1002711 0.90783055 -235.2404 0 2318000 -235.24042 -235.24042 -1.1984409 -0.40329458 -1.5304082 -1.66162 -235.24042 0 2318100 -235.24042 -235.24042 -0.053381661 -0.011716632 0.021580997 -0.17000935 -235.24042 0 2318200 -235.24042 -235.24042 0.044954169 -0.026875347 0.091557916 0.070179939 -235.24042 0 2318300 -235.24042 -235.24042 0.028184942 0.057064447 0.012110355 0.015380025 -235.24042 0 2318400 -235.24042 -235.24042 0.012107109 0.014433357 0.035199159 -0.013311191 -235.24042 0 2318500 -235.24042 -235.24042 0.0021300506 0.0020724231 0.0034540959 0.00086363277 -235.24042 0 2318600 -235.24042 -235.24042 0.00041259375 0.00042638569 0.00035825466 0.0004531409 -235.24042 0 2318700 -235.24042 -235.24042 8.6913943e-06 0.0001168741 -4.0534782e-05 -5.0265139e-05 -235.24042 0 2318800 -235.24042 -235.24042 2.1148031e-05 4.905173e-05 1.6568722e-05 -2.176357e-06 -235.24042 0 2318870 -235.24042 -235.24042 -3.7765301e-09 -2.216458e-08 3.8007587e-08 -2.7172597e-08 -235.24042 0 Loop time of 0.500824 on 1 procs for 1410 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 = -235.239027776 -235.240420836 -235.240420836 Force two-norm initial, final = 0.540387 6.163e-09 Force max component initial, final = 0.493461 1.34261e-09 Final line search alpha, max atom move = 0.5 6.71306e-10 Iterations, force evaluations = 1410 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2849 | 0.2849 | 0.2849 | 0.0 | 56.89 Neigh | 0.12322 | 0.12322 | 0.12322 | 0.0 | 24.60 Comm | 0.029039 | 0.029039 | 0.029039 | 0.0 | 5.80 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.04 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.21 Other | | 0.0624 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 646 Dangerous builds = 548 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2318870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2318870 -235.21062 -235.21062 161.34466 108.8603 79.378536 295.79515 -235.21062 0 2318900 -235.21344 -235.21344 -11.198189 -45.727923 33.440783 -21.307428 -235.21344 0 2319000 -235.21355 -235.21355 -4.043596 -5.0369928 -4.9047553 -2.1890398 -235.21355 0 2319100 -235.21356 -235.21356 -1.5908289 -0.086480421 -0.24172969 -4.4442765 -235.21356 0 2319200 -235.21357 -235.21357 2.6958821 1.5492522 1.6611234 4.8772709 -235.21357 0 2319300 -235.21358 -235.21358 -3.0489783 -3.931275 -3.8169151 -1.3987448 -235.21358 0 2319400 -235.21359 -235.21359 -1.1221293 0.26085195 0.11624078 -3.7434807 -235.21359 0 2319500 -235.21359 -235.21359 2.3425588 1.3108372 1.4116093 4.3052299 -235.21359 0 2319600 -235.2136 -235.2136 -0.61592931 -1.4906693 -1.3908829 1.0337643 -235.2136 0 2319700 -235.21372 -235.21372 -0.18750968 -0.24364149 -0.21419318 -0.10469436 -235.21372 0 2319800 -235.21372 -235.21372 0.15451237 0.1998266 -0.047637552 0.31134805 -235.21372 0 2319900 -235.21372 -235.21372 0.26444678 0.22157872 0.18673339 0.38502824 -235.21372 0 2320000 -235.21372 -235.21372 -0.01174356 -0.2779221 0.076276709 0.16641471 -235.21372 0 2320099 -235.21372 -235.21372 0.0074453858 0.025943955 -0.0060545779 0.0024467802 -235.21372 0 Loop time of 0.594148 on 1 procs for 1229 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 = -235.21062141 -235.213722806 -235.213722806 Force two-norm initial, final = 0.705392 5.86682e-05 Force max component initial, final = 0.634372 5.56578e-05 Final line search alpha, max atom move = 1 5.56578e-05 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2639 | 0.2639 | 0.2639 | 0.0 | 44.42 Neigh | 0.23366 | 0.23366 | 0.23366 | 0.0 | 39.33 Comm | 0.03762 | 0.03762 | 0.03762 | 0.0 | 6.33 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.04 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.16 Other | | 0.05779 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1254 Dangerous builds = 1105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2320099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2320099 -235.19768 -235.19768 182.43838 158.82324 68.757268 319.73463 -235.19768 0 2320100 -235.19783 -235.19783 -52.273928 -71.665316 -149.19112 64.034651 -235.19783 0 2320200 -235.20147 -235.20147 6.4032234 10.244154 10.60324 -1.6377243 -235.20147 0 2320300 -235.20158 -235.20158 -10.503405 -9.511877 -9.3669956 -12.631342 -235.20158 0 2320400 -235.20164 -235.20164 -3.7295559 -7.5448007 -7.904255 4.260388 -235.20164 0 2320500 -235.20181 -235.20181 -3.0142969 -1.072454 -0.86675375 -7.1036829 -235.20181 0 2320600 -235.20182 -235.20182 2.9054458 1.6417162 1.5061509 5.5684703 -235.20182 0 2320700 -235.20183 -235.20183 -3.5463153 -4.4241207 -4.4926632 -1.7221621 -235.20183 0 2320800 -235.20184 -235.20184 -1.2731397 -0.012780257 0.11868999 -3.9253288 -235.20184 0 2320900 -235.20185 -235.20185 2.5740782 1.6045082 1.4969057 4.6208207 -235.20185 0 2321000 -235.20186 -235.20186 -2.5379371 -3.2822974 -3.3433199 -0.98819397 -235.20186 0 2321100 -235.20187 -235.20187 -0.87138929 0.3754798 0.50381271 -3.4934604 -235.20187 0 2321200 -235.20193 -235.20193 1.056956 1.4159159 1.4404194 0.31453262 -235.20193 0 2321300 -235.20199 -235.20199 1.0379986 0.17769537 0.032027851 2.9042724 -235.20199 0 2321400 -235.20201 -235.20201 -0.091782682 -0.58472222 0.058346364 0.25102781 -235.20201 0 2321500 -235.20201 -235.20201 -0.12615284 -0.3013148 0.0032633922 -0.080407099 -235.20201 0 2321600 -235.20201 -235.20201 -0.012583187 0.0039354146 -0.00038274821 -0.041302227 -235.20201 0 2321700 -235.20201 -235.20201 -0.0054401255 0.0009847982 -0.0058958637 -0.011409311 -235.20201 0 2321800 -235.20201 -235.20201 -0.076208408 -0.084803679 -0.01149829 -0.13232326 -235.20201 0 2321853 -235.20201 -235.20201 0.0089834738 0.0035418081 0.0063264025 0.017082211 -235.20201 0 Loop time of 0.905157 on 1 procs for 1754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197676468 -235.202006268 -235.202006268 Force two-norm initial, final = 0.789878 4.89531e-05 Force max component initial, final = 0.68596 3.66435e-05 Final line search alpha, max atom move = 1 3.66435e-05 Iterations, force evaluations = 1754 3508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38583 | 0.38583 | 0.38583 | 0.0 | 42.63 Neigh | 0.37465 | 0.37465 | 0.37465 | 0.0 | 41.39 Comm | 0.058147 | 0.058147 | 0.058147 | 0.0 | 6.42 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.03 Modify | 0.001457 | 0.001457 | 0.001457 | 0.0 | 0.16 Other | | 0.08477 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1926 Dangerous builds = 1707 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2321853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2321853 -235.20008 -235.20008 80.078666 68.173124 34.14997 137.9129 -235.20008 0 2321900 -235.20054 -235.20054 4.5226639 2.3488042 1.9458589 9.2733285 -235.20054 0 2322000 -235.20056 -235.20056 -4.9838666 -6.006429 -6.2259829 -2.719188 -235.20056 0 2322100 -235.20057 -235.20057 -1.529892 -0.29874841 0.02640272 -4.3173303 -235.20057 0 2322200 -235.20058 -235.20058 2.4973347 1.6308785 1.3924052 4.4687204 -235.20058 0 2322300 -235.20063 -235.20063 0.55902406 1.5824695 2.0424334 -1.9478307 -235.20063 0 2322400 -235.20063 -235.20063 -0.15846861 -0.10084105 -0.22476331 -0.14980147 -235.20063 0 2322500 -235.20063 -235.20063 -0.057633884 -0.18629553 0.060822526 -0.047428643 -235.20063 0 2322600 -235.20063 -235.20063 -9.6542087e-05 -0.00037772021 0.0087848029 -0.008696709 -235.20063 0 2322700 -235.20063 -235.20063 5.5442386e-05 5.7000209e-05 -8.7065381e-05 0.00019639233 -235.20063 0 2322800 -235.20063 -235.20063 2.6586155e-06 -3.8491221e-06 2.078314e-05 -8.9581713e-06 -235.20063 0 2322900 -235.20063 -235.20063 4.3842327e-05 3.2014039e-05 4.7730355e-05 5.1782587e-05 -235.20063 0 2322913 -235.20063 -235.20063 -9.1978549e-06 -9.9820343e-06 -9.9848609e-06 -7.6266695e-06 -235.20063 0 Loop time of 0.413061 on 1 procs for 1060 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200082117 -235.200629755 -235.200629755 Force two-norm initial, final = 0.341287 3.46465e-08 Force max component initial, final = 0.295999 2.14354e-08 Final line search alpha, max atom move = 1 2.14354e-08 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22477 | 0.22477 | 0.22477 | 0.0 | 54.41 Neigh | 0.11401 | 0.11401 | 0.11401 | 0.0 | 27.60 Comm | 0.02441 | 0.02441 | 0.02441 | 0.0 | 5.91 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.04 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.20 Other | | 0.04888 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 628 Dangerous builds = 550 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2322913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2322913 -235.19988 -235.19988 37.520565 27.945043 20.321958 64.294695 -235.19988 0 2323000 -235.19997 -235.19997 1.1818664 1.26981 1.2822781 0.99351109 -235.19997 0 2323100 -235.19998 -235.19998 -1.0428346 -0.67257859 -1.3093413 -1.1465839 -235.19998 0 2323200 -235.19998 -235.19998 -0.0090916442 0.0065582104 -0.018321201 -0.015511942 -235.19998 0 2323300 -235.19998 -235.19998 -0.00013275642 0.003389047 -0.0034118999 -0.0003754164 -235.19998 0 2323400 -235.19998 -235.19998 5.7886701e-05 -1.3436459e-07 0.00019956276 -2.5768289e-05 -235.19998 0 2323500 -235.19998 -235.19998 0.00011718364 0.00011824203 -0.00046362302 0.0006969319 -235.19998 0 2323600 -235.19998 -235.19998 0.00023461756 0.00042035743 0.00085043332 -0.00056693807 -235.19998 0 2323700 -235.19998 -235.19998 9.7444712e-06 1.0534801e-05 -6.3041234e-06 2.5002736e-05 -235.19998 0 2323724 -235.19998 -235.19998 5.8319718e-06 -2.426113e-06 -6.6351391e-06 2.6557168e-05 -235.19998 0 Loop time of 0.249021 on 1 procs for 811 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 = -235.199881991 -235.199979048 -235.199979048 Force two-norm initial, final = 0.157747 5.94865e-08 Force max component initial, final = 0.138012 5.70039e-08 Final line search alpha, max atom move = 1 5.70039e-08 Iterations, force evaluations = 811 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16863 | 0.16863 | 0.16863 | 0.0 | 67.72 Neigh | 0.029839 | 0.029839 | 0.029839 | 0.0 | 11.98 Comm | 0.013278 | 0.013278 | 0.013278 | 0.0 | 5.33 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.05 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.25 Other | | 0.03653 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 162 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2323724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2323724 -235.19969 -235.19969 15.674069 11.694496 8.5450974 26.782613 -235.19969 0 2323800 -235.19971 -235.19971 0.14018454 0.19776489 0.13710862 0.085680099 -235.19971 0 2323900 -235.19971 -235.19971 0.2185349 0.39130709 0.16551762 0.098779999 -235.19971 0 2323914 -235.19971 -235.19971 0.0048932319 -0.0008246123 0.014173043 0.0013312649 -235.19971 0 Loop time of 0.0534229 on 1 procs for 190 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199689078 -235.199705761 -235.199705761 Force two-norm initial, final = 0.0658028 3.67188e-05 Force max component initial, final = 0.0574939 3.04261e-05 Final line search alpha, max atom move = 1 3.04261e-05 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037958 | 0.037958 | 0.037958 | 0.0 | 71.05 Neigh | 0.0043566 | 0.0043566 | 0.0043566 | 0.0 | 8.15 Comm | 0.0027809 | 0.0027809 | 0.0027809 | 0.0 | 5.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.06 Modify | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.30 Other | | 0.008137 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2323914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2323914 -235.19982 -235.19982 -6.4335891 -4.8152621 -3.467597 -11.017908 -235.19982 0 2324000 -235.19982 -235.19982 0.089908796 0.089824414 0.10223885 0.077663127 -235.19982 0 2324100 -235.19982 -235.19982 -0.0022093839 -0.0017272444 -0.0025611149 -0.0023397925 -235.19982 0 2324200 -235.19982 -235.19982 -0.0039321093 -0.0042376884 -0.0035368715 -0.0040217682 -235.19982 0 2324300 -235.19982 -235.19982 -0.0017701592 -0.0017811058 -0.0019513335 -0.0015780384 -235.19982 0 2324315 -235.19982 -235.19982 2.6109143e-05 1.8023968e-05 3.6997062e-05 2.3306398e-05 -235.19982 0 Loop time of 0.097564 on 1 procs for 401 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.199817106 -235.199819939 -235.199819939 Force two-norm initial, final = 0.0270432 2.0273e-07 Force max component initial, final = 0.0236526 7.94219e-08 Final line search alpha, max atom move = 0.5 3.97109e-08 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075648 | 0.075648 | 0.075648 | 0.0 | 77.54 Neigh | 0.0013685 | 0.0013685 | 0.0013685 | 0.0 | 1.40 Comm | 0.004647 | 0.004647 | 0.004647 | 0.0 | 4.76 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.06 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.28 Other | | 0.01557 | | | 15.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2324315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2324315 -235.20026 -235.20026 -27.667658 -20.845004 -14.781874 -47.376094 -235.20026 0 2324400 -235.20029 -235.20029 -2.5717264 -0.90552721 -0.51459262 -6.2950593 -235.20029 0 2324500 -235.2003 -235.2003 2.5885772 1.7644821 1.536981 4.4642686 -235.2003 0 2324600 -235.20032 -235.20032 -1.1183089 -1.1498391 -1.7551462 -0.44994144 -235.20032 0 2324700 -235.20032 -235.20032 -0.13505479 -0.2294479 -0.038307634 -0.13740882 -235.20032 0 2324800 -235.20032 -235.20032 -0.065963173 -0.018232467 -0.087797243 -0.091859808 -235.20032 0 2324900 -235.20032 -235.20032 -0.016561436 -0.029288898 -0.0082398603 -0.012155548 -235.20032 0 2325000 -235.20032 -235.20032 -0.050427084 -0.062513365 -0.0079546152 -0.080813272 -235.20032 0 2325100 -235.20032 -235.20032 0.013728442 -0.0010571877 0.058009832 -0.01576732 -235.20032 0 2325200 -235.20032 -235.20032 0.000781808 0.0036877825 0.0001730029 -0.0015153614 -235.20032 0 2325220 -235.20032 -235.20032 0.0027457784 -0.0027544362 0.0039562619 0.0070355095 -235.20032 0 Loop time of 0.321214 on 1 procs for 905 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200263325 -235.200317389 -235.200317389 Force two-norm initial, final = 0.116317 1.86285e-05 Force max component initial, final = 0.101703 1.51038e-05 Final line search alpha, max atom move = 1 1.51038e-05 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18849 | 0.18849 | 0.18849 | 0.0 | 58.68 Neigh | 0.073994 | 0.073994 | 0.073994 | 0.0 | 23.04 Comm | 0.018214 | 0.018214 | 0.018214 | 0.0 | 5.67 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.04 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.22 Other | | 0.03969 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 398 Dangerous builds = 353 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2325220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2325220 -235.20101 -235.20101 -46.667904 -35.485824 -24.203334 -80.314554 -235.20101 0 2325300 -235.20109 -235.20109 3.6686782 5.9760664 6.4243572 -1.3943891 -235.20109 0 2325400 -235.20113 -235.20113 -5.1486022 -4.5504266 -4.390018 -6.5053619 -235.20113 0 2325500 -235.20114 -235.20114 -1.5615034 -3.1485893 -3.5027878 1.966867 -235.20114 0 2325600 -235.20117 -235.20117 3.5522876 6.5022353 5.5774965 -1.422869 -235.20117 0 2325700 -235.20117 -235.20117 -0.37414672 -0.18702128 -1.7536077 0.81818881 -235.20117 0 2325800 -235.20117 -235.20117 0.22605125 0.029767113 0.31887029 0.32951635 -235.20117 0 2325900 -235.20117 -235.20117 0.046691636 0.11076601 0.041590348 -0.012281451 -235.20117 0 2326000 -235.20117 -235.20117 -0.00064935046 0.0010629297 0.0045491309 -0.007560112 -235.20117 0 2326100 -235.20117 -235.20117 -0.00056898799 -0.00039556137 0.0017764752 -0.0030878778 -235.20117 0 2326200 -235.20117 -235.20117 -0.00039548286 -0.00034425421 -0.00043373302 -0.00040846134 -235.20117 0 2326300 -235.20117 -235.20117 -2.0479141e-05 -5.662325e-05 -3.150877e-06 -1.6632972e-06 -235.20117 0 2326400 -235.20117 -235.20117 6.9076914e-06 9.0493372e-06 5.237435e-06 6.4363021e-06 -235.20117 0 2326500 -235.20117 -235.20117 6.0967196e-08 2.1425766e-07 -5.0687942e-08 1.933187e-08 -235.20117 0 2326520 -235.20117 -235.20117 -2.8287474e-07 -4.96437e-07 -3.1057074e-07 -4.1616474e-08 -235.20117 0 Loop time of 0.475488 on 1 procs for 1300 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 = -235.201012824 -235.201173888 -235.201173888 Force two-norm initial, final = 0.196771 1.31837e-09 Force max component initial, final = 0.172405 1.06555e-09 Final line search alpha, max atom move = 1 1.06555e-09 Iterations, force evaluations = 1300 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26836 | 0.26836 | 0.26836 | 0.0 | 56.44 Neigh | 0.12216 | 0.12216 | 0.12216 | 0.0 | 25.69 Comm | 0.02731 | 0.02731 | 0.02731 | 0.0 | 5.74 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.04 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.21 Other | | 0.05647 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 646 Dangerous builds = 582 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2326520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2326520 -235.20453 -235.20453 -123.09642 -116.20054 -41.143033 -211.94568 -235.20453 0 2326600 -235.20639 -235.20639 -9.1775494 -7.8929918 -7.926035 -11.713621 -235.20639 0 2326700 -235.2067 -235.2067 0.080972804 -0.30971663 -0.28462473 0.83725977 -235.2067 0 2326800 -235.20674 -235.20674 -1.4856385 -1.705069 -1.3637682 -1.3880783 -235.20674 0 2326900 -235.20674 -235.20674 -0.5401475 -1.2111616 -0.11175158 -0.29752935 -235.20674 0 2327000 -235.20674 -235.20674 -0.014674103 0.019098821 -0.067121672 0.004000543 -235.20674 0 2327100 -235.20674 -235.20674 0.18773447 0.21922204 0.14033664 0.20364472 -235.20674 0 2327200 -235.20674 -235.20674 0.0033108017 0.0038147683 0.0039995514 0.0021180855 -235.20674 0 2327300 -235.20674 -235.20674 -2.132238e-05 1.4169231e-05 -9.3028896e-05 1.4892525e-05 -235.20674 0 2327400 -235.20674 -235.20674 8.9245014e-07 1.0240038e-06 9.6008206e-07 6.9326457e-07 -235.20674 0 2327428 -235.20674 -235.20674 2.9261354e-09 -5.7181758e-09 1.8041463e-08 -3.5448813e-09 -235.20674 0 Loop time of 0.321163 on 1 procs for 908 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 = -235.204534464 -235.206744007 -235.206744007 Force two-norm initial, final = 0.53176 1.76328e-10 Force max component initial, final = 0.454931 3.87011e-11 Final line search alpha, max atom move = 1 3.87011e-11 Iterations, force evaluations = 908 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19655 | 0.19655 | 0.19655 | 0.0 | 61.20 Neigh | 0.064469 | 0.064469 | 0.064469 | 0.0 | 20.07 Comm | 0.01757 | 0.01757 | 0.01757 | 0.0 | 5.47 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.05 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.22 Other | | 0.0417 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 321 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2327428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2327428 -235.22409 -235.22409 -173.97238 -149.89097 -65.254321 -306.77184 -235.22409 0 2327500 -235.22722 -235.22722 -22.150576 -8.0570084 -9.7191227 -48.675597 -235.22722 0 2327600 -235.22802 -235.22802 -5.3091529 -4.6057438 -4.6416995 -6.6800154 -235.22802 0 2327700 -235.22804 -235.22804 -1.9949825 -4.3365561 -4.0443854 2.395994 -235.22804 0 2327800 -235.22806 -235.22806 2.3234028 3.6425487 3.4686714 -0.14101174 -235.22806 0 2327900 -235.22807 -235.22807 -3.7336696 -3.1162021 -3.1561919 -4.9286147 -235.22807 0 2328000 -235.22808 -235.22808 -1.5797482 -3.395237 -3.1689697 1.8249621 -235.22808 0 2328100 -235.22809 -235.22809 2.4447707 3.377067 3.2467317 0.71051332 -235.22809 0 2328200 -235.2281 -235.2281 -2.8857269 -2.257119 -2.3063034 -4.0937582 -235.2281 0 2328300 -235.2281 -235.2281 -1.3826425 -2.9326762 -2.7397045 1.5244533 -235.2281 0 2328400 -235.22811 -235.22811 2.7812662 3.4870215 3.3800912 1.4766857 -235.22811 0 2328500 -235.22812 -235.22812 -2.00795 -0.79227623 -0.91791489 -4.3136588 -235.22812 0 2328600 -235.22824 -235.22824 -0.31087838 0.18310873 0.27916806 -1.3949119 -235.22824 0 2328700 -235.22825 -235.22825 0.034623055 0.030626147 0.020041986 0.053201031 -235.22825 0 2328800 -235.22825 -235.22825 0.21772527 0.33293985 0.056578336 0.26365762 -235.22825 0 2328900 -235.22825 -235.22825 -0.054115789 -0.089464762 -0.14659658 0.073713975 -235.22825 0 2329000 -235.22825 -235.22825 -0.020565571 0.0038712779 -0.019527275 -0.046040717 -235.22825 0 2329100 -235.22825 -235.22825 -0.0050614353 -0.007216465 -0.0086010368 0.00063319582 -235.22825 0 2329200 -235.22825 -235.22825 -0.056487015 -0.0504762 -0.06859872 -0.050386124 -235.22825 0 2329300 -235.22825 -235.22825 0.00037682609 0.00027969804 0.00028913567 0.00056164455 -235.22825 0 2329324 -235.22825 -235.22825 3.8411367e-06 1.6980488e-05 1.3630429e-05 -1.9087507e-05 -235.22825 0 Loop time of 0.930634 on 1 procs for 1896 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 = -235.2240932 -235.228254086 -235.228254086 Force two-norm initial, final = 0.754482 7.15517e-08 Force max component initial, final = 0.658268 4.09627e-08 Final line search alpha, max atom move = 1 4.09627e-08 Iterations, force evaluations = 1896 3791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41502 | 0.41502 | 0.41502 | 0.0 | 44.60 Neigh | 0.36678 | 0.36678 | 0.36678 | 0.0 | 39.41 Comm | 0.058791 | 0.058791 | 0.058791 | 0.0 | 6.32 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.03 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.16 Other | | 0.08826 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1910 Dangerous builds = 1724 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2329324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2329324 -235.25668 -235.25668 -138.43354 -89.744188 -71.891487 -253.66494 -235.25668 0 2329400 -235.25859 -235.25859 4.4995389 4.7559173 6.7640598 1.9786397 -235.25859 0 2329500 -235.25864 -235.25864 7.6214685 6.7908397 6.7062854 9.3672804 -235.25864 0 2329600 -235.25865 -235.25865 -0.090858995 -0.079185753 -0.033983135 -0.1594081 -235.25865 0 2329700 -235.25865 -235.25865 -0.13498029 -0.02923499 -0.39975651 0.024050637 -235.25865 0 2329800 -235.25866 -235.25866 -0.070216865 -0.090095581 -0.072675398 -0.047879617 -235.25866 0 2329900 -235.25866 -235.25866 -0.053564927 -0.026001674 -0.10735444 -0.027338666 -235.25866 0 2330000 -235.25866 -235.25866 -0.040148683 -0.028057279 -0.045963929 -0.04642484 -235.25866 0 2330100 -235.25866 -235.25866 0.033734793 0.032136977 0.067022759 0.0020446425 -235.25866 0 2330200 -235.25866 -235.25866 -0.0066338455 -0.008354491 -0.005975877 -0.0055711686 -235.25866 0 2330300 -235.25866 -235.25866 -0.0078223327 -0.0085491931 -0.0081594858 -0.0067583193 -235.25866 0 2330365 -235.25866 -235.25866 0.00043396319 0.00011444869 0.0012885665 -0.00010112566 -235.25866 0 Loop time of 0.312088 on 1 procs for 1041 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.256675322 -235.258655387 -235.258655387 Force two-norm initial, final = 0.603219 3.33762e-06 Force max component initial, final = 0.544089 2.76305e-06 Final line search alpha, max atom move = 1 2.76305e-06 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21435 | 0.21435 | 0.21435 | 0.0 | 68.68 Neigh | 0.035379 | 0.035379 | 0.035379 | 0.0 | 11.34 Comm | 0.016022 | 0.016022 | 0.016022 | 0.0 | 5.13 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.05 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.25 Other | | 0.04538 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 177 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2330365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2330365 -235.28615 -235.28615 -114.29488 -63.10308 -79.163892 -200.61768 -235.28615 0 2330400 -235.28654 -235.28654 19.673643 14.409489 13.439722 31.171717 -235.28654 0 2330500 -235.28694 -235.28694 -4.0551807 -1.7676784 -1.3851387 -9.0127251 -235.28694 0 2330600 -235.28696 -235.28696 4.0307849 2.6412696 2.3821353 7.0689497 -235.28696 0 2330700 -235.28698 -235.28698 -4.8461058 -5.9046324 -6.0020989 -2.6315862 -235.28698 0 2330800 -235.28709 -235.28709 3.567447 -0.031900788 2.7093305 8.0249114 -235.28709 0 2330900 -235.2871 -235.2871 -0.037939842 -0.14838777 0.10615751 -0.071589273 -235.2871 0 2331000 -235.2871 -235.2871 -0.0032343934 0.087011817 -0.0197302 -0.076984798 -235.2871 0 2331100 -235.2871 -235.2871 -0.019005404 0.020347827 -0.018270234 -0.059093804 -235.2871 0 2331200 -235.2871 -235.2871 0.0042671534 0.0032617437 -0.0052847671 0.014824484 -235.2871 0 2331300 -235.2871 -235.2871 0.017069569 0.017164465 0.014321537 0.019722704 -235.2871 0 2331400 -235.2871 -235.2871 8.3489988e-05 0.00037414333 -0.0027470554 0.002623382 -235.2871 0 2331500 -235.2871 -235.2871 -0.0063438502 -0.0059296882 -0.0076563652 -0.0054454971 -235.2871 0 2331562 -235.2871 -235.2871 -4.2003399e-05 -0.000417518 0.00026310118 2.8406631e-05 -235.2871 0 Loop time of 0.471293 on 1 procs for 1197 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 = -235.286153152 -235.2871014 -235.2871014 Force two-norm initial, final = 0.484932 1.06504e-06 Force max component initial, final = 0.430185 8.94876e-07 Final line search alpha, max atom move = 1 8.94876e-07 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25772 | 0.25772 | 0.25772 | 0.0 | 54.68 Neigh | 0.13057 | 0.13057 | 0.13057 | 0.0 | 27.71 Comm | 0.027498 | 0.027498 | 0.027498 | 0.0 | 5.83 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.04 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.19 Other | | 0.05441 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 724 Dangerous builds = 670 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2331562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2331562 -235.30709 -235.30709 -117.43747 -77.240957 -88.637544 -186.43392 -235.30709 0 2331600 -235.30732 -235.30732 -12.656855 -5.6693853 -4.0408127 -28.260367 -235.30732 0 2331700 -235.30751 -235.30751 9.8855504 6.4880972 5.4421698 17.726384 -235.30751 0 2331800 -235.3076 -235.3076 -10.25044 -12.482756 -12.969248 -5.2993146 -235.3076 0 2331900 -235.30765 -235.30765 -4.3049608 -1.8920601 -1.2165247 -9.8062975 -235.30765 0 2332000 -235.30768 -235.30768 4.3177548 2.7745769 2.2783245 7.9003629 -235.30768 0 2332100 -235.3077 -235.3077 -5.1776331 -6.2423038 -6.48232 -2.8082757 -235.3077 0 2332200 -235.30772 -235.30772 -2.0741565 -0.65516155 -0.24091697 -5.326391 -235.30772 0 2332300 -235.30773 -235.30773 2.7781002 1.7817485 1.457483 5.0950689 -235.30773 0 2332400 -235.30774 -235.30774 -3.0263008 -3.7681903 -3.9450954 -1.3656169 -235.30774 0 2332500 -235.30775 -235.30775 -0.98608177 0.13211589 0.45872979 -3.549091 -235.30775 0 2332600 -235.30775 -235.30775 2.2752977 1.4597346 1.192927 4.1732314 -235.30775 0 2332700 -235.30781 -235.30781 -0.36064855 0.075633041 0.18699378 -1.3445725 -235.30781 0 2332800 -235.30782 -235.30782 -0.36525156 0.66527453 0.2925839 -2.0536131 -235.30782 0 2332900 -235.30783 -235.30783 0.010862836 -0.043614249 0.044484338 0.031718419 -235.30783 0 2333000 -235.30783 -235.30783 0.019796863 0.015909289 0.03562378 0.0078575209 -235.30783 0 2333100 -235.30783 -235.30783 0.0061707916 0.0010253819 0.0079134827 0.0095735102 -235.30783 0 2333178 -235.30783 -235.30783 0.0045926771 -0.00015300769 0.0086340936 0.0052969453 -235.30783 0 Loop time of 0.884867 on 1 procs for 1616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.307088369 -235.307826527 -235.307826527 Force two-norm initial, final = 0.474414 2.3692e-05 Force max component initial, final = 0.399683 1.85082e-05 Final line search alpha, max atom move = 1 1.85082e-05 Iterations, force evaluations = 1616 3231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39837 | 0.39837 | 0.39837 | 0.0 | 45.02 Neigh | 0.35575 | 0.35575 | 0.35575 | 0.0 | 40.20 Comm | 0.054097 | 0.054097 | 0.054097 | 0.0 | 6.11 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.03 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.14 Other | | 0.0752 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1916 Dangerous builds = 1725 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2333178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2333178 -235.31944 -235.31944 -127.23065 -99.504046 -88.392034 -193.79587 -235.31944 0 2333200 -235.31964 -235.31964 -24.857294 -30.441323 -31.767459 -12.363099 -235.31964 0 2333300 -235.3199 -235.3199 -9.5746204 -4.3263822 -2.7639713 -21.633508 -235.3199 0 2333400 -235.32004 -235.32004 8.4173955 5.4212768 4.3368581 15.494051 -235.32004 0 2333500 -235.32011 -235.32011 -9.7400733 -11.800586 -12.377054 -5.0425794 -235.32011 0 2333600 -235.32016 -235.32016 -4.1747119 -1.895834 -1.1243341 -9.5039675 -235.32016 0 2333700 -235.32019 -235.32019 4.2834831 2.6824203 2.0767607 8.0912683 -235.32019 0 2333800 -235.32021 -235.32021 -5.4612159 -6.5496291 -6.866154 -2.9678645 -235.32021 0 2333900 -235.32023 -235.32023 -2.353703 -0.88118918 -0.3604324 -5.8194874 -235.32023 0 2334000 -235.32024 -235.32024 2.8552688 1.7986057 1.3909134 5.3762873 -235.32024 0 2334100 -235.32025 -235.32025 -3.5584877 -4.3276769 -4.5589801 -1.7888062 -235.32025 0 2334200 -235.32026 -235.32026 -1.2930326 -0.19547448 0.196955 -3.8805784 -235.32026 0 2334300 -235.32027 -235.32027 2.5215507 1.7250925 1.4104189 4.4291408 -235.32027 0 2334400 -235.32027 -235.32027 -2.2152922 -2.8155243 -3.0046012 -0.82575123 -235.32027 0 2334500 -235.32028 -235.32028 -0.70443427 0.38413985 0.77375109 -3.2711938 -235.32028 0 2334600 -235.32034 -235.32034 -2.1018421 -0.036037084 1.7573275 -8.0268166 -235.32034 0 2334700 -235.32036 -235.32036 -2.5368163 -3.9244914 -3.0792305 -0.60672713 -235.32036 0 2334800 -235.32036 -235.32036 0.044589551 0.11285044 0.024613472 -0.0036952626 -235.32036 0 2334900 -235.32036 -235.32036 0.016033843 0.0080702282 0.033305963 0.0067253367 -235.32036 0 2335000 -235.32036 -235.32036 -0.014099616 -0.015644166 -0.012996769 -0.013657912 -235.32036 0 2335100 -235.32036 -235.32036 -0.0011120349 0.0048098576 -0.0052082532 -0.0029377092 -235.32036 0 2335200 -235.32036 -235.32036 -0.0094995868 -0.011420112 -0.0069358906 -0.010142758 -235.32036 0 2335300 -235.32036 -235.32036 -0.0012738546 -0.0025467649 -0.00090902451 -0.00036577451 -235.32036 0 2335400 -235.32036 -235.32036 -1.4626524e-05 -8.757863e-05 -4.9405791e-05 9.310485e-05 -235.32036 0 2335453 -235.32036 -235.32036 5.1370656e-06 6.8955124e-06 -0.0001159106 0.00012442628 -235.32036 0 Loop time of 1.15577 on 1 procs for 2275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.319444501 -235.320362563 -235.320362563 Force two-norm initial, final = 0.505729 3.73903e-07 Force max component initial, final = 0.41537 2.667e-07 Final line search alpha, max atom move = 1 2.667e-07 Iterations, force evaluations = 2275 4549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52203 | 0.52203 | 0.52203 | 0.0 | 45.17 Neigh | 0.44913 | 0.44913 | 0.44913 | 0.0 | 38.86 Comm | 0.072466 | 0.072466 | 0.072466 | 0.0 | 6.27 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.03 Modify | 0.0019219 | 0.0019219 | 0.0019219 | 0.0 | 0.17 Other | | 0.1098 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2374 Dangerous builds = 2125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2335453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2335453 -235.32621 -235.32621 -132.73289 -111.33997 -78.600103 -208.2586 -235.32621 0 2335500 -235.32663 -235.32663 -9.6311718 -19.855488 -22.525813 13.487785 -235.32663 0 2335600 -235.32698 -235.32698 7.405091 12.661773 13.967836 -4.4143362 -235.32698 0 2335700 -235.32718 -235.32718 -14.660408 -13.110308 -12.55394 -18.316976 -235.32718 0 2335800 -235.3273 -235.3273 -4.610972 -9.1948566 -10.667245 6.0291859 -235.3273 0 2335900 -235.32738 -235.32738 3.785226 6.2490015 6.9901811 -1.8835046 -235.32738 0 2336000 -235.32743 -235.32743 -8.1575705 -7.3600426 -7.0316469 -10.081022 -235.32743 0 2336100 -235.32747 -235.32747 -2.9211444 -5.6920854 -6.6499644 3.5786166 -235.32747 0 2336200 -235.3275 -235.3275 2.4582164 3.9887606 4.4880589 -1.1021702 -235.3275 0 2336300 -235.32753 -235.32753 -5.4327757 -4.8629413 -4.6167977 -6.818588 -235.32753 0 2336400 -235.32755 -235.32755 -1.9576105 -3.8283262 -4.4988775 2.4543722 -235.32755 0 2336500 -235.32756 -235.32756 2.2395609 3.3730393 3.7551684 -0.40952493 -235.32756 0 2336600 -235.32758 -235.32758 -4.0899727 -3.592209 -3.3752605 -5.3024487 -235.32758 0 2336700 -235.32759 -235.32759 -1.7478361 -3.267509 -3.8207108 1.8447115 -235.32759 0 2336800 -235.3276 -235.3276 2.3208577 3.1468029 3.424999 0.39077116 -235.3276 0 2336900 -235.32761 -235.32761 -3.0409416 -2.5837076 -2.3868429 -4.1522743 -235.32761 0 2337000 -235.32761 -235.32761 -1.3283135 -2.6137866 -3.0890419 1.717888 -235.32761 0 2337100 -235.32762 -235.32762 2.5824291 3.2113071 3.4183595 1.1176207 -235.32762 0 2337200 -235.32763 -235.32763 -2.6064011 -2.0848182 -1.8643552 -3.87003 -235.32763 0 2337300 -235.32764 -235.32764 -1.3015723 -2.3800403 -2.7807209 1.2560442 -235.32764 0 2337400 -235.32764 -235.32764 2.9274939 3.3722407 3.5091439 1.901097 -235.32764 0 2337500 -235.32772 -235.32772 -5.0054159 -4.4888049 -4.2429372 -6.2845055 -235.32772 0 2337600 -235.32775 -235.32775 -0.0055459755 1.7905982 -0.20916973 -1.5980664 -235.32775 0 2337700 -235.32775 -235.32775 -0.020721229 -0.023785891 -0.021201499 -0.017176298 -235.32775 0 2337800 -235.32775 -235.32775 -0.12904378 -0.098166774 0.0038096212 -0.29277417 -235.32775 0 2337900 -235.32775 -235.32775 0.0092552911 0.0142805 -0.013248448 0.026733821 -235.32775 0 2337961 -235.32775 -235.32775 -0.0070941791 -0.0039324028 -0.0027102211 -0.014639913 -235.32775 0 Loop time of 1.419 on 1 procs for 2508 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 = -235.326214151 -235.327751501 -235.327751501 Force two-norm initial, final = 0.53575 3.32144e-05 Force max component initial, final = 0.446245 3.13727e-05 Final line search alpha, max atom move = 1 3.13727e-05 Iterations, force evaluations = 2508 5015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57425 | 0.57425 | 0.57425 | 0.0 | 40.47 Neigh | 0.62992 | 0.62992 | 0.62992 | 0.0 | 44.39 Comm | 0.092379 | 0.092379 | 0.092379 | 0.0 | 6.51 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.03 Modify | 0.0019431 | 0.0019431 | 0.0019431 | 0.0 | 0.14 Other | | 0.12 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 3420 Dangerous builds = 3075 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2337961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2337961 -235.33169 -235.33169 -121.17787 -99.944446 -61.093324 -202.49583 -235.33169 0 2338000 -235.3331 -235.3331 -13.660453 -15.10811 -15.636543 -10.236705 -235.3331 0 2338100 -235.33317 -235.33317 -5.4379272 -2.6138458 -1.4441221 -12.255814 -235.33317 0 2338200 -235.33323 -235.33323 5.5361979 3.4569695 2.5521386 10.599486 -235.33323 0 2338300 -235.33327 -235.33327 -7.7789797 -9.3409075 -9.9278152 -4.0682163 -235.33327 0 2338400 -235.3333 -235.3333 -3.6025 -1.7057851 -0.8974994 -8.2042154 -235.3333 0 2338500 -235.33333 -235.33333 4.0624117 2.6485966 2.0049035 7.5337349 -235.33333 0 2338600 -235.33335 -235.33335 -5.6421002 -6.7082994 -7.1246604 -3.0933408 -235.33335 0 2338700 -235.33353 -235.33353 -8.1096885 -14.375609 -16.081059 6.1276035 -235.33353 0 2338800 -235.3336 -235.3336 -3.407495 -3.73074 -1.1064619 -5.3852831 -235.3336 0 2338900 -235.3336 -235.3336 -0.045128509 -0.16413355 -0.079371041 0.10811907 -235.3336 0 2339000 -235.33361 -235.33361 -0.0012863547 0.097450097 0.036836073 -0.13814523 -235.33361 0 2339100 -235.33361 -235.33361 -0.016960212 -0.024018338 -0.0089794492 -0.017882849 -235.33361 0 2339200 -235.33361 -235.33361 -0.0042101716 0.0010826384 -0.013494831 -0.00021832221 -235.33361 0 2339300 -235.33361 -235.33361 -0.0040106439 -0.0037279281 -0.0036503391 -0.0046536644 -235.33361 0 2339400 -235.33361 -235.33361 -0.00058985211 -0.0086776849 0.011214729 -0.0043066007 -235.33361 0 2339500 -235.33361 -235.33361 -9.1643576e-05 -0.00038580701 -0.00011434435 0.00022522064 -235.33361 0 2339600 -235.33361 -235.33361 -4.6339901e-07 -3.4478377e-06 1.324071e-05 -1.1183069e-05 -235.33361 0 2339700 -235.33361 -235.33361 1.6763998e-09 -1.6570708e-07 -5.4125431e-08 2.2486171e-07 -235.33361 0 2339717 -235.33361 -235.33361 2.5891119e-08 1.2891334e-08 2.190241e-08 4.2879613e-08 -235.33361 0 Loop time of 0.793608 on 1 procs for 1756 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 = -235.3316865 -235.333605172 -235.333605172 Force two-norm initial, final = 0.504018 1.11809e-10 Force max component initial, final = 0.43374 9.18602e-11 Final line search alpha, max atom move = 1 9.18602e-11 Iterations, force evaluations = 1756 3512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39751 | 0.39751 | 0.39751 | 0.0 | 50.09 Neigh | 0.26279 | 0.26279 | 0.26279 | 0.0 | 33.11 Comm | 0.046734 | 0.046734 | 0.046734 | 0.0 | 5.89 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.04 Modify | 0.0014868 | 0.0014868 | 0.0014868 | 0.0 | 0.19 Other | | 0.08477 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1276 Dangerous builds = 1129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2339717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2339717 -235.3356 -235.3356 -60.518764 -47.153776 -35.096886 -99.305631 -235.3356 0 2339800 -235.33569 -235.33569 -3.8075198 -7.2317564 -8.809201 4.6183979 -235.33569 0 2339900 -235.33573 -235.33573 2.7599562 4.4007628 5.1366461 -1.2575404 -235.33573 0 2340000 -235.33576 -235.33576 -5.4963831 -4.9296665 -4.6758659 -6.8836169 -235.33576 0 2340100 -235.33578 -235.33578 -1.8679214 -3.4942258 -4.2901524 2.1806142 -235.33578 0 2340200 -235.33579 -235.33579 2.206725 3.0430649 3.4401344 0.13697587 -235.33579 0 2340300 -235.3358 -235.3358 -2.8071902 -2.3601007 -2.1451257 -3.9163441 -235.3358 0 2340400 -235.33581 -235.33581 -1.2374231 -2.2825794 -2.8076288 1.3779389 -235.33581 0 2340500 -235.33585 -235.33585 -2.5116608 -2.6332009 -1.5005236 -3.4012579 -235.33585 0 2340600 -235.33586 -235.33586 -0.047758233 -0.077844067 -0.025648524 -0.039782108 -235.33586 0 2340700 -235.33586 -235.33586 -0.088586909 -0.12257439 -0.14961063 0.006424294 -235.33586 0 2340800 -235.33586 -235.33586 -0.020333411 -0.019149235 -0.012263231 -0.029587767 -235.33586 0 2340900 -235.33586 -235.33586 -0.029869617 -0.033808378 -0.015494348 -0.040306124 -235.33586 0 2341000 -235.33586 -235.33586 -0.0047256462 0.0063125005 -0.011571863 -0.0089175759 -235.33586 0 2341100 -235.33586 -235.33586 -0.0029580594 0.0035082204 -0.0022938845 -0.010088514 -235.33586 0 2341135 -235.33586 -235.33586 -0.0037173922 -0.0076979561 -0.0033437258 -0.00011049487 -235.33586 0 Loop time of 0.662764 on 1 procs for 1418 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 = -235.335599098 -235.335860682 -235.335860682 Force two-norm initial, final = 0.247835 1.80036e-05 Force max component initial, final = 0.212625 1.6479e-05 Final line search alpha, max atom move = 1 1.6479e-05 Iterations, force evaluations = 1418 2835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30747 | 0.30747 | 0.30747 | 0.0 | 46.39 Neigh | 0.24833 | 0.24833 | 0.24833 | 0.0 | 37.47 Comm | 0.04103 | 0.04103 | 0.04103 | 0.0 | 6.19 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.03 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.17 Other | | 0.06461 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1276 Dangerous builds = 1135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2341135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2341135 -235.33325 -235.33325 33.135722 19.842649 26.776217 52.788299 -235.33325 0 2341200 -235.33345 -235.33345 -1.4784832 -1.7277978 -0.53884542 -2.1688064 -235.33345 0 2341300 -235.33346 -235.33346 -0.090270208 -0.061588843 -0.047366406 -0.16185537 -235.33346 0 2341400 -235.33346 -235.33346 -0.25747402 -0.22865338 -0.19781755 -0.34595113 -235.33346 0 2341500 -235.33346 -235.33346 -0.0045858588 0.0026065904 -0.0095840756 -0.0067800911 -235.33346 0 2341600 -235.33346 -235.33346 -0.0012064908 -0.0013060373 -0.0011638448 -0.0011495902 -235.33346 0 2341700 -235.33346 -235.33346 -2.4759383e-06 -1.4829416e-05 -4.1611897e-06 1.1562791e-05 -235.33346 0 2341800 -235.33346 -235.33346 -5.8327891e-07 2.9540361e-07 -7.6735657e-07 -1.2778838e-06 -235.33346 0 2341900 -235.33346 -235.33346 -4.2472385e-07 -1.9440613e-07 -4.5110255e-07 -6.2866288e-07 -235.33346 0 2342000 -235.33346 -235.33346 -1.5555649e-08 -2.0824333e-08 1.2498186e-08 -3.83408e-08 -235.33346 0 2342017 -235.33346 -235.33346 9.5825928e-10 3.4911515e-08 -1.0419187e-10 -3.1932545e-08 -235.33346 0 Loop time of 0.248823 on 1 procs for 882 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.33325399 -235.333462539 -235.333462539 Force two-norm initial, final = 0.135514 1.47059e-10 Force max component initial, final = 0.113008 7.47542e-11 Final line search alpha, max atom move = 1 7.47542e-11 Iterations, force evaluations = 882 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17966 | 0.17966 | 0.17966 | 0.0 | 72.20 Neigh | 0.017784 | 0.017784 | 0.017784 | 0.0 | 7.15 Comm | 0.012441 | 0.012441 | 0.012441 | 0.0 | 5.00 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.06 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.27 Other | | 0.03814 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2342017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2342017 -235.32699 -235.32699 99.830686 71.774679 57.975514 169.74187 -235.32699 0 2342100 -235.32779 -235.32779 -5.0026558 -2.2289974 -1.1632903 -11.61568 -235.32779 0 2342200 -235.32785 -235.32785 4.6711495 2.444962 1.5902969 9.9781896 -235.32785 0 2342300 -235.32788 -235.32788 -7.1162397 -8.5674006 -9.0425381 -3.7387805 -235.32788 0 2342400 -235.32791 -235.32791 -3.0133854 -1.323949 -0.68001014 -7.0361972 -235.32791 0 2342500 -235.32792 -235.32792 3.3504133 2.1036048 1.6388747 6.3087604 -235.32792 0 2342600 -235.32794 -235.32794 -4.7137445 -5.6069798 -5.8851641 -2.6490895 -235.32794 0 2342700 -235.32795 -235.32795 -1.9076883 -0.62316489 -0.14832872 -4.9515714 -235.32795 0 2342800 -235.32797 -235.32797 2.6693187 1.6713807 1.3078613 5.0287141 -235.32797 0 2342900 -235.32797 -235.32797 -3.3502087 -4.0783273 -4.3038382 -1.6684606 -235.32797 0 2343000 -235.32798 -235.32798 -1.2265344 -0.15153305 0.23499872 -3.7630688 -235.32798 0 2343100 -235.32799 -235.32799 3.6565225 3.0736139 2.8506752 5.0452783 -235.32799 0 2343200 -235.3281 -235.3281 -14.797158 -20.398341 -17.129733 -6.8633987 -235.3281 0 2343300 -235.3281 -235.3281 0.42714819 1.1200229 -0.18833891 0.34976063 -235.3281 0 2343400 -235.3281 -235.3281 -0.022167015 -0.021760787 -0.0178863 -0.026853957 -235.3281 0 2343500 -235.3281 -235.3281 -0.022722103 -0.013031843 -0.037796777 -0.01733769 -235.3281 0 2343600 -235.3281 -235.3281 -0.00046170621 -0.0011781184 -0.0012379175 0.0010309172 -235.3281 0 2343700 -235.3281 -235.3281 -0.00070223243 -0.00045776002 -0.00030216542 -0.0013467718 -235.3281 0 2343800 -235.3281 -235.3281 0.0034886026 0.0034709481 0.0051125541 0.0018823056 -235.3281 0 2343900 -235.3281 -235.3281 -0.00032916834 -0.00023628003 0.00012944009 -0.00088066509 -235.3281 0 2343930 -235.3281 -235.3281 -5.1213359e-05 -3.539009e-05 0.00088299757 -0.0010012476 -235.3281 0 Loop time of 0.930739 on 1 procs for 1913 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.326992399 -235.328101046 -235.328101046 Force two-norm initial, final = 0.416251 2.89932e-06 Force max component initial, final = 0.363426 2.14343e-06 Final line search alpha, max atom move = 1 2.14343e-06 Iterations, force evaluations = 1913 3825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42229 | 0.42229 | 0.42229 | 0.0 | 45.37 Neigh | 0.35977 | 0.35977 | 0.35977 | 0.0 | 38.65 Comm | 0.058081 | 0.058081 | 0.058081 | 0.0 | 6.24 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.03 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.16 Other | | 0.08877 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1916 Dangerous builds = 1709 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2343930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2343930 -235.31879 -235.31879 145.03573 112.60626 74.40109 248.09984 -235.31879 0 2344000 -235.32055 -235.32055 -13.371905 -12.450731 -11.984588 -15.680395 -235.32055 0 2344100 -235.32065 -235.32065 -5.3155407 -9.7870991 -11.248619 5.089096 -235.32065 0 2344200 -235.32072 -235.32072 3.8515626 5.8307165 6.4736409 -0.74966946 -235.32072 0 2344300 -235.32077 -235.32077 -7.966389 -7.3563593 -7.0624124 -9.4803952 -235.32077 0 2344400 -235.3208 -235.3208 -3.3820681 -6.2917571 -7.1913501 3.3369028 -235.3208 0 2344500 -235.32083 -235.32083 2.6108717 4.0365183 4.479554 -0.68345702 -235.32083 0 2344600 -235.32086 -235.32086 -5.5761471 -5.080668 -4.8590236 -6.7887497 -235.32086 0 2344700 -235.32088 -235.32088 -2.0496419 -4.0465875 -4.6465236 2.5441853 -235.32088 0 2344800 -235.32089 -235.32089 2.268599 3.4378938 3.7876943 -0.41979114 -235.32089 0 2344900 -235.32091 -235.32091 -4.2926304 -3.8191268 -3.623928 -5.4348364 -235.32091 0 2345000 -235.32092 -235.32092 -1.8410154 -3.4975014 -3.9838413 1.9582965 -235.32092 0 2345100 -235.32093 -235.32093 2.2986237 3.1898614 3.4449285 0.2610812 -235.32093 0 2345200 -235.32094 -235.32094 -3.3271654 -2.8756354 -2.7009598 -4.404901 -235.32094 0 2345300 -235.32095 -235.32095 -1.432438 -2.8610333 -3.2763035 1.8400228 -235.32095 0 2345400 -235.32096 -235.32096 2.522409 3.2302298 3.4226295 0.91436768 -235.32096 0 2345500 -235.32097 -235.32097 -2.7865105 -2.2796548 -2.0964467 -3.9834301 -235.32097 0 2345600 -235.32097 -235.32097 -1.3245335 -2.5425996 -2.8920311 1.4610301 -235.32097 0 2345700 -235.32098 -235.32098 1.9285273 2.546967 2.7153646 0.52325038 -235.32098 0 2345800 -235.3211 -235.3211 -0.34317312 -2.5028571 0.51420033 0.95913741 -235.3211 0 2345900 -235.32111 -235.32111 0.89641837 -0.23334587 1.4793023 1.4432987 -235.32111 0 2346000 -235.32111 -235.32111 -0.029448555 -0.032942729 -0.038897429 -0.016505506 -235.32111 0 2346100 -235.32111 -235.32111 -0.017259251 -0.026621674 -0.030536116 0.0053800355 -235.32111 0 2346200 -235.32111 -235.32111 -0.028203529 -0.011399544 0.0018503701 -0.075061412 -235.32111 0 2346300 -235.32111 -235.32111 -0.010315861 -0.013168756 -0.020151331 0.0023725037 -235.32111 0 2346400 -235.32111 -235.32111 0.12792956 0.11691252 0.14855752 0.11831862 -235.32111 0 2346500 -235.32111 -235.32111 0.012359788 0.0050777707 0.014645371 0.017356221 -235.32111 0 2346600 -235.32111 -235.32111 0.0011922812 -0.0012076454 0.0023333161 0.002451173 -235.32111 0 2346700 -235.32111 -235.32111 0.0018410581 0.0063936084 0.0025893366 -0.0034597708 -235.32111 0 2346757 -235.32111 -235.32111 -0.00043158571 -0.0022633188 -0.0019393558 0.0029079174 -235.32111 0 Loop time of 1.43729 on 1 procs for 2827 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 = -235.318792499 -235.321112161 -235.321112161 Force two-norm initial, final = 0.609455 9.28127e-06 Force max component initial, final = 0.531348 6.22674e-06 Final line search alpha, max atom move = 1 6.22674e-06 Iterations, force evaluations = 2827 5653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64163 | 0.64163 | 0.64163 | 0.0 | 44.64 Neigh | 0.5651 | 0.5651 | 0.5651 | 0.0 | 39.32 Comm | 0.090893 | 0.090893 | 0.090893 | 0.0 | 6.32 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.03 Modify | 0.0022602 | 0.0022602 | 0.0022602 | 0.0 | 0.16 Other | | 0.1369 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3052 Dangerous builds = 2725 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2346757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2346757 -235.31015 -235.31015 144.88835 113.45793 87.179526 234.0276 -235.31015 0 2346800 -235.31146 -235.31146 -17.547782 -6.1668877 12.472321 -58.948781 -235.31146 0 2346900 -235.31158 -235.31158 -3.5975318 -2.9485694 -2.7681623 -5.0758638 -235.31158 0 2347000 -235.31161 -235.31161 5.6848498 12.178577 15.307015 -10.431042 -235.31161 0 2347100 -235.31161 -235.31161 -0.083362914 -0.17556757 0.17708004 -0.2516012 -235.31161 0 2347200 -235.31161 -235.31161 0.059939027 0.047509254 0.011326518 0.12098131 -235.31161 0 2347300 -235.31161 -235.31161 -0.0090304855 -0.029222284 -0.005473917 0.0076047447 -235.31161 0 2347400 -235.31161 -235.31161 -0.0013721045 -0.0034757413 -0.0012760207 0.00063544852 -235.31161 0 2347413 -235.31161 -235.31161 0.0020048697 0.0016837562 0.0039513596 0.0003794932 -235.31161 0 Loop time of 0.249157 on 1 procs for 656 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 = -235.310146311 -235.311614536 -235.311614536 Force two-norm initial, final = 0.590997 1.02055e-05 Force max component initial, final = 0.501403 8.46823e-06 Final line search alpha, max atom move = 1 8.46823e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14246 | 0.14246 | 0.14246 | 0.0 | 57.18 Neigh | 0.061861 | 0.061861 | 0.061861 | 0.0 | 24.83 Comm | 0.014287 | 0.014287 | 0.014287 | 0.0 | 5.73 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.04 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.20 Other | | 0.02993 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 324 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2347413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2347413 -235.29485 -235.29485 130.64542 94.664198 90.782703 206.48936 -235.29485 0 2347500 -235.29555 -235.29555 -7.9316546 -9.67184 -9.9307157 -4.1924082 -235.29555 0 2347600 -235.29558 -235.29558 -3.1637198 -1.2686057 -0.83052694 -7.3920268 -235.29558 0 2347700 -235.2956 -235.2956 3.3446777 2.0297163 1.7172238 6.287093 -235.2956 0 2347800 -235.29569 -235.29569 -2.3385502 -1.0407861 -0.67823095 -5.2966334 -235.29569 0 2347900 -235.29573 -235.29573 -0.11008246 -0.2216025 4.4342299 -4.5428748 -235.29573 0 2348000 -235.29573 -235.29573 0.49750128 0.35325677 1.0209503 0.11829681 -235.29573 0 2348100 -235.29573 -235.29573 -0.32665664 -0.22767466 -0.58671182 -0.16558345 -235.29573 0 2348200 -235.29573 -235.29573 0.01526162 0.027393742 0.034377893 -0.015986775 -235.29573 0 2348300 -235.29573 -235.29573 -0.016286793 -0.018770029 -0.020322134 -0.0097682173 -235.29573 0 2348315 -235.29573 -235.29573 -0.0054101298 -0.001600195 0.0008548059 -0.015485 -235.29573 0 Loop time of 0.393947 on 1 procs for 902 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.294846356 -235.295732089 -235.295732089 Force two-norm initial, final = 0.52654 3.40391e-05 Force max component initial, final = 0.442542 3.31856e-05 Final line search alpha, max atom move = 1 3.31856e-05 Iterations, force evaluations = 902 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19666 | 0.19666 | 0.19666 | 0.0 | 49.92 Neigh | 0.13078 | 0.13078 | 0.13078 | 0.0 | 33.20 Comm | 0.023696 | 0.023696 | 0.023696 | 0.0 | 6.02 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.04 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.18 Other | | 0.04195 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 691 Dangerous builds = 613 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2348315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2348315 -235.27078 -235.27078 120.77223 73.53994 87.99701 200.77974 -235.27078 0 2348400 -235.27142 -235.27142 -8.7021286 -10.735486 -10.771673 -4.5992267 -235.27142 0 2348500 -235.27145 -235.27145 -3.5930221 -1.3388303 -1.1124041 -8.3278319 -235.27145 0 2348600 -235.27148 -235.27148 3.6566655 2.183038 2.0282396 6.7587187 -235.27148 0 2348700 -235.27149 -235.27149 -4.7003656 -5.7558143 -5.7626919 -2.5825905 -235.27149 0 2348800 -235.27151 -235.27151 -1.7721448 -0.33316505 -0.19836974 -4.7848996 -235.27151 0 2348900 -235.27152 -235.27152 2.7240413 1.6898274 1.5826034 4.8996932 -235.27152 0 2349000 -235.27153 -235.27153 -2.7678378 -3.5423303 -3.5549118 -1.2062712 -235.27153 0 2349100 -235.27153 -235.27153 -0.87152393 0.40211428 0.50711623 -3.5238023 -235.27153 0 2349200 -235.27158 -235.27158 0.93542992 -2.3478566 -2.5413606 7.6955069 -235.27158 0 2349300 -235.27161 -235.27161 -0.47828196 -0.6972383 -0.32689488 -0.4107127 -235.27161 0 2349400 -235.27161 -235.27161 -0.016217435 -0.042335662 0.0053352882 -0.011651933 -235.27161 0 2349500 -235.27161 -235.27161 0.018419117 -0.0054796436 0.0097111197 0.051025875 -235.27161 0 2349600 -235.27161 -235.27161 0.00071643334 -0.0015651711 0.0070125454 -0.0032980743 -235.27161 0 2349700 -235.27161 -235.27161 -0.00078036844 -0.0025282493 0.0019950446 -0.0018079006 -235.27161 0 2349756 -235.27161 -235.27161 -1.9593516e-05 0.0011268084 -0.0011517968 -3.3792212e-05 -235.27161 0 Loop time of 0.686812 on 1 procs for 1441 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 = -235.270784628 -235.271611099 -235.271611099 Force two-norm initial, final = 0.498127 3.5204e-06 Force max component initial, final = 0.430414 2.46938e-06 Final line search alpha, max atom move = 1 2.46938e-06 Iterations, force evaluations = 1441 2881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30702 | 0.30702 | 0.30702 | 0.0 | 44.70 Neigh | 0.27182 | 0.27182 | 0.27182 | 0.0 | 39.58 Comm | 0.043181 | 0.043181 | 0.043181 | 0.0 | 6.29 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.03 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.15 Other | | 0.06351 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1510 Dangerous builds = 1355 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2349756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2349756 -235.24024 -235.24024 124.43011 65.954101 81.748241 225.58799 -235.24024 0 2349800 -235.24131 -235.24131 -6.1369137 -7.7392915 -7.5775703 -3.0938792 -235.24131 0 2349900 -235.24133 -235.24133 -2.5594318 -0.64269542 -0.74358148 -6.2920185 -235.24133 0 2350000 -235.24135 -235.24135 2.8745215 1.5282531 1.5850243 5.5102873 -235.24135 0 2350100 -235.24136 -235.24136 -3.7496181 -4.6979735 -4.5844038 -1.9664769 -235.24136 0 2350200 -235.24146 -235.24146 -0.7300311 -1.1067852 -0.50273413 -0.58057399 -235.24146 0 2350300 -235.24147 -235.24147 1.2372344 0.826497 0.8409245 2.0442816 -235.24147 0 2350400 -235.24148 -235.24148 0.10107772 0.073908168 0.22262677 0.0066982179 -235.24148 0 2350500 -235.24148 -235.24148 0.02048232 0.020270234 0.081980691 -0.040803964 -235.24148 0 2350600 -235.24148 -235.24148 0.00025658966 0.00053408291 -0.00028579365 0.00052147972 -235.24148 0 2350700 -235.24148 -235.24148 3.8096175e-06 -3.4051365e-05 5.8048869e-06 3.967533e-05 -235.24148 0 2350800 -235.24148 -235.24148 2.6962249e-07 2.622737e-07 -1.5757064e-06 2.1223002e-06 -235.24148 0 2350900 -235.24148 -235.24148 2.0613403e-09 7.3747525e-09 -6.1418647e-09 4.951133e-09 -235.24148 0 2350911 -235.24148 -235.24148 6.0328112e-11 1.1723969e-09 -1.4800579e-09 4.8864528e-10 -235.24148 0 Loop time of 0.468875 on 1 procs for 1155 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 = -235.240235995 -235.241476639 -235.241476639 Force two-norm initial, final = 0.537533 5.80153e-12 Force max component initial, final = 0.483707 3.17404e-12 Final line search alpha, max atom move = 1 3.17404e-12 Iterations, force evaluations = 1155 2309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24882 | 0.24882 | 0.24882 | 0.0 | 53.07 Neigh | 0.13845 | 0.13845 | 0.13845 | 0.0 | 29.53 Comm | 0.027886 | 0.027886 | 0.027886 | 0.0 | 5.95 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.04 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.20 Other | | 0.05259 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 718 Dangerous builds = 619 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2350911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2350911 -235.21035 -235.21035 163.17435 109.29424 86.80812 293.42068 -235.21035 0 2351000 -235.21272 -235.21272 5.3079812 8.8143648 8.2983337 -1.1887548 -235.21272 0 2351100 -235.2128 -235.2128 -9.8085102 -8.7697657 -8.8218324 -11.833932 -235.2128 0 2351200 -235.21286 -235.21286 -3.7573407 -7.9577354 -7.3409209 4.0266341 -235.21286 0 2351300 -235.21308 -235.21308 -4.0816831 -5.0326595 -4.8648386 -2.3475511 -235.21308 0 2351400 -235.21309 -235.21309 -0.98157042 0.39317853 0.20524517 -3.5431349 -235.21309 0 2351500 -235.2131 -235.2131 0.17152033 -0.43248502 -0.34932572 1.2963717 -235.2131 0 2351600 -235.21316 -235.21316 2.68862 4.1671578 4.0629116 -0.16420928 -235.21316 0 2351700 -235.21318 -235.21318 -1.8685008 -0.520356 -3.0951316 -1.9900147 -235.21318 0 2351800 -235.21318 -235.21318 -0.94916965 -1.2624733 -1.0023717 -0.58266395 -235.21318 0 2351900 -235.21318 -235.21318 -0.060834725 0.065230456 -0.16426957 -0.083465065 -235.21318 0 2352000 -235.21318 -235.21318 0.0048855528 0.0077166322 0.0016905321 0.0052494942 -235.21318 0 2352100 -235.21318 -235.21318 0.010446369 0.032149388 0.011665661 -0.012475943 -235.21318 0 2352200 -235.21318 -235.21318 0.0028858101 -0.00024120698 0.00088511061 0.0080135268 -235.21318 0 2352300 -235.21318 -235.21318 0.00013766832 0.00014248511 0.00020212571 6.8394146e-05 -235.21318 0 2352341 -235.21318 -235.21318 0.00049927471 0.00048195048 0.00051009129 0.00050578235 -235.21318 0 Loop time of 0.693926 on 1 procs for 1430 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 = -235.21034723 -235.2131812 -235.2131812 Force two-norm initial, final = 0.704014 1.85807e-06 Force max component initial, final = 0.629309 1.0945e-06 Final line search alpha, max atom move = 1 1.0945e-06 Iterations, force evaluations = 1430 2860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34072 | 0.34072 | 0.34072 | 0.0 | 49.10 Neigh | 0.23519 | 0.23519 | 0.23519 | 0.0 | 33.89 Comm | 0.042094 | 0.042094 | 0.042094 | 0.0 | 6.07 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.03 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.18 Other | | 0.07445 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 1128 Dangerous builds = 992 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2352341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2352341 -235.1935 -235.1935 195.68844 164.91687 82.721079 339.42736 -235.1935 0 2352400 -235.1974 -235.1974 9.3844867 15.226352 15.014826 -2.0877177 -235.1974 0 2352500 -235.19763 -235.19763 -15.811077 -14.3531 -14.292684 -18.787446 -235.19763 0 2352600 -235.19776 -235.19776 -5.6329888 -11.680878 -11.476131 6.2580421 -235.19776 0 2352700 -235.19807 -235.19807 -31.608997 -35.036253 -34.812654 -24.978082 -235.19807 0 2352800 -235.1981 -235.1981 -5.5476246 -4.9056675 -4.8903651 -6.8468412 -235.1981 0 2352900 -235.19812 -235.19812 -1.9957385 -4.2203777 -4.1506308 2.3837929 -235.19812 0 2353000 -235.19814 -235.19814 2.3993526 3.6050506 3.5564271 0.036579907 -235.19814 0 2353100 -235.19826 -235.19826 -10.658001 -7.9015966 -7.9060708 -16.166337 -235.19826 0 2353200 -235.19835 -235.19835 0.27700069 -1.5618378 -1.5963063 3.9891461 -235.19835 0 2353300 -235.19835 -235.19835 0.034163875 0.010550628 0.054215255 0.037725742 -235.19835 0 2353400 -235.19835 -235.19835 0.00096464158 -0.0097437294 -0.0012523692 0.013890023 -235.19835 0 2353500 -235.19835 -235.19835 0.0013090874 0.0014150254 0.0016442591 0.00086797786 -235.19835 0 2353600 -235.19835 -235.19835 -0.00014559122 -9.2708125e-05 -0.0001686322 -0.00017543333 -235.19835 0 2353700 -235.19835 -235.19835 0.00031732346 0.00038427897 0.00033534958 0.00023234183 -235.19835 0 2353800 -235.19835 -235.19835 4.2677927e-07 -7.0796817e-07 1.6547279e-06 3.3357814e-07 -235.19835 0 2353900 -235.19835 -235.19835 -1.3561369e-07 -3.8320866e-07 7.5109964e-08 -9.8742374e-08 -235.19835 0 2353953 -235.19835 -235.19835 -4.5537568e-09 -1.9975982e-08 1.1535075e-08 -5.2203626e-09 -235.19835 0 Loop time of 1.01982 on 1 procs for 1612 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193498439 -235.198352653 -235.198352653 Force two-norm initial, final = 0.838475 5.49383e-11 Force max component initial, final = 0.728242 4.28692e-11 Final line search alpha, max atom move = 1 4.28692e-11 Iterations, force evaluations = 1612 3221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44626 | 0.44626 | 0.44626 | 0.0 | 43.76 Neigh | 0.39915 | 0.39915 | 0.39915 | 0.0 | 39.14 Comm | 0.067875 | 0.067875 | 0.067875 | 0.0 | 6.66 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.01146 | 0.01146 | 0.01146 | 0.0 | 1.12 Other | | 0.09484 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 1322 Dangerous builds = 1180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2353953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2353953 -235.19529 -235.19529 120.24392 108.07202 53.285056 199.37467 -235.19529 0 2354000 -235.1963 -235.1963 -5.2540945 3.2094254 4.6221083 -23.593817 -235.1963 0 2354100 -235.19638 -235.19638 -1.467384 -2.9614788 -3.1785666 1.7378934 -235.19638 0 2354200 -235.19639 -235.19639 2.8787379 3.4672058 3.5280049 1.641003 -235.19639 0 2354300 -235.19642 -235.19642 -2.5184395 -1.9257771 -1.8193165 -3.810225 -235.19642 0 2354400 -235.19645 -235.19645 -0.90989506 -0.624354 -0.60459272 -1.5007385 -235.19645 0 2354500 -235.19646 -235.19646 -0.20860057 -0.37278796 -0.17180982 -0.08120394 -235.19646 0 2354600 -235.19646 -235.19646 -0.019088831 -0.042598133 0.015680901 -0.03034926 -235.19646 0 2354700 -235.19646 -235.19646 0.040713865 0.04086649 0.029081492 0.052193613 -235.19646 0 2354800 -235.19646 -235.19646 0.0024374595 0.0059280041 -0.011915469 0.013299843 -235.19646 0 2354900 -235.19646 -235.19646 -0.0026472608 -0.0047208905 -0.0023079778 -0.00091291415 -235.19646 0 2355000 -235.19646 -235.19646 -0.0005641314 -0.00060281771 1.4890818e-06 -0.0010910656 -235.19646 0 2355019 -235.19646 -235.19646 1.863796e-07 1.8778219e-06 2.1800738e-06 -3.4987569e-06 -235.19646 0 Loop time of 0.414165 on 1 procs for 1066 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.195289928 -235.196459409 -235.196459409 Force two-norm initial, final = 0.504469 6.32671e-08 Force max component initial, final = 0.427951 1.09947e-08 Final line search alpha, max atom move = 0.5 5.49736e-09 Iterations, force evaluations = 1066 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22977 | 0.22977 | 0.22977 | 0.0 | 55.48 Neigh | 0.11165 | 0.11165 | 0.11165 | 0.0 | 26.96 Comm | 0.023868 | 0.023868 | 0.023868 | 0.0 | 5.76 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.04 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.19 Other | | 0.04792 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 592 Dangerous builds = 507 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2355019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2355019 -235.19559 -235.19559 50.616422 39.496925 29.032991 83.319349 -235.19559 0 2355100 -235.1957 -235.1957 -4.9328793 -4.3865938 -4.2357679 -6.1762762 -235.1957 0 2355200 -235.19571 -235.19571 -1.5052839 -3.0992516 -3.3108523 1.8942522 -235.19571 0 2355300 -235.19572 -235.19572 3.030279 3.4851484 3.5274499 2.0782389 -235.19572 0 2355400 -235.19574 -235.19574 0.13922745 0.75926028 0.86489294 -1.2064709 -235.19574 0 2355500 -235.19574 -235.19574 -0.044063674 -0.020511581 -0.010657476 -0.10102197 -235.19574 0 2355600 -235.19574 -235.19574 -0.017864561 -0.070141549 -0.020681038 0.037228904 -235.19574 0 2355700 -235.19574 -235.19574 -0.031630678 -0.037178711 -0.041441536 -0.016271786 -235.19574 0 2355800 -235.19574 -235.19574 0.00099753036 -0.0005577899 0.0046394021 -0.0010890211 -235.19574 0 2355900 -235.19574 -235.19574 0.0005234977 0.0037225343 -0.00095377241 -0.0011982688 -235.19574 0 2356000 -235.19574 -235.19574 0.017131664 0.018998338 0.018962985 0.013433669 -235.19574 0 2356093 -235.19574 -235.19574 -0.0001603607 4.2369739e-05 0.00014699794 -0.00067044979 -235.19574 0 Loop time of 0.400227 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.195591208 -235.195743479 -235.195743479 Force two-norm initial, final = 0.208732 4.20588e-06 Force max component initial, final = 0.178878 1.43931e-06 Final line search alpha, max atom move = 0.5 7.19657e-07 Iterations, force evaluations = 1074 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22502 | 0.22502 | 0.22502 | 0.0 | 56.22 Neigh | 0.10539 | 0.10539 | 0.10539 | 0.0 | 26.33 Comm | 0.02267 | 0.02267 | 0.02267 | 0.0 | 5.66 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.04 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.21 Other | | 0.04617 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 570 Dangerous builds = 505 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2356093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2356093 -235.1953 -235.1953 28.211117 22.036072 16.413864 46.183416 -235.1953 0 2356100 -235.19533 -235.19533 -11.100004 -9.8092984 -18.930169 -4.5605461 -235.19533 0 2356200 -235.19534 -235.19534 -0.53715353 0.94234078 -1.1892085 -1.3645929 -235.19534 0 2356300 -235.19534 -235.19534 -0.091608071 -0.1306009 -0.035419497 -0.10880382 -235.19534 0 2356400 -235.19534 -235.19534 0.24354135 0.33574221 0.2747096 0.12017222 -235.19534 0 2356500 -235.19534 -235.19534 0.0002566121 0.0020254289 -0.0026935712 0.0014379786 -235.19534 0 2356600 -235.19534 -235.19534 -3.0566152e-07 -1.0051188e-05 5.1005101e-06 4.0336929e-06 -235.19534 0 2356700 -235.19534 -235.19534 3.910947e-06 1.6426871e-06 1.2754111e-05 -2.6639571e-06 -235.19534 0 2356800 -235.19534 -235.19534 7.3518528e-08 -8.5823499e-07 1.2126516e-06 -1.3386103e-07 -235.19534 0 2356843 -235.19534 -235.19534 -4.165228e-06 -3.1509554e-06 -4.8001495e-06 -4.5445792e-06 -235.19534 0 Loop time of 0.202999 on 1 procs for 750 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195297179 -235.195343848 -235.195343848 Force two-norm initial, final = 0.116052 1.58034e-08 Force max component initial, final = 0.099159 1.03069e-08 Final line search alpha, max atom move = 1 1.03069e-08 Iterations, force evaluations = 750 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15094 | 0.15094 | 0.15094 | 0.0 | 74.35 Neigh | 0.011171 | 0.011171 | 0.011171 | 0.0 | 5.50 Comm | 0.0096836 | 0.0096836 | 0.0096836 | 0.0 | 4.77 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.07 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.29 Other | | 0.03048 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 64 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2356843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2356843 -235.19528 -235.19528 4.235744 3.3159501 2.4717115 6.9195704 -235.19528 0 2356900 -235.19528 -235.19528 0.050642053 0.044791763 0.056851324 0.050283071 -235.19528 0 2357000 -235.19528 -235.19528 0.0003886124 0.004005553 -8.540948e-05 -0.0027543063 -235.19528 0 2357100 -235.19528 -235.19528 1.6450152e-05 0.00012556805 0.00012115533 -0.00019737292 -235.19528 0 2357200 -235.19528 -235.19528 7.5875861e-08 -7.398515e-06 -2.4871985e-05 3.2498128e-05 -235.19528 0 2357204 -235.19528 -235.19528 -7.7708466e-07 -1.4568598e-06 -2.6184101e-07 -6.1255313e-07 -235.19528 0 Loop time of 0.0937901 on 1 procs for 361 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 = -235.195282409 -235.195283454 -235.195283454 Force two-norm initial, final = 0.0174084 7.08184e-08 Force max component initial, final = 0.0148574 1.57105e-08 Final line search alpha, max atom move = 0.5 7.85524e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073137 | 0.073137 | 0.073137 | 0.0 | 77.98 Neigh | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.73 Comm | 0.0043671 | 0.0043671 | 0.0043671 | 0.0 | 4.66 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.07 Modify | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.29 Other | | 0.01526 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2357204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2357204 -235.19554 -235.19554 -19.572152 -15.390986 -11.385252 -31.940218 -235.19554 0 2357300 -235.19556 -235.19556 -0.24705939 -0.56172003 0.14671033 -0.32616847 -235.19556 0 2357400 -235.19556 -235.19556 -0.07266767 -0.074582305 -0.079144625 -0.064276082 -235.19556 0 2357500 -235.19556 -235.19556 0.0098575613 0.014807356 0.0063440841 0.0084212436 -235.19556 0 2357600 -235.19556 -235.19556 0.0015749083 0.0012655493 0.0027808019 0.00067837362 -235.19556 0 2357638 -235.19556 -235.19556 -5.3370685e-05 -0.00013494382 3.9838553e-05 -6.5006782e-05 -235.19556 0 Loop time of 0.115625 on 1 procs for 434 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.195542209 -235.195564731 -235.195564731 Force two-norm initial, final = 0.0804095 1.01293e-06 Force max component initial, final = 0.0685812 2.89737e-07 Final line search alpha, max atom move = 0.5 1.44868e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087565 | 0.087565 | 0.087565 | 0.0 | 75.73 Neigh | 0.0038207 | 0.0038207 | 0.0038207 | 0.0 | 3.30 Comm | 0.0056369 | 0.0056369 | 0.0056369 | 0.0 | 4.88 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.05 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.28 Other | | 0.01822 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2357638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2357638 -235.19607 -235.19607 -42.145116 -33.362824 -24.281428 -68.791094 -235.19607 0 2357700 -235.19614 -235.19614 -3.9709521 -3.451284 -3.3581225 -5.1034499 -235.19614 0 2357800 -235.19615 -235.19615 -1.3175122 -2.775387 -2.9707325 1.7935829 -235.19615 0 2357900 -235.19617 -235.19617 0.058888978 1.1761334 1.371973 -2.3714395 -235.19617 0 2358000 -235.19618 -235.19618 -0.24112702 -0.46339032 -0.31211438 0.052123639 -235.19618 0 2358100 -235.19618 -235.19618 -0.1021791 -0.23673023 0.028344545 -0.098151602 -235.19618 0 2358200 -235.19618 -235.19618 0.0076738895 0.010956773 0.011518563 0.0005463325 -235.19618 0 2358300 -235.19618 -235.19618 0.012716557 0.00071387631 0.025065217 0.012370577 -235.19618 0 2358305 -235.19618 -235.19618 -0.01352634 -0.0075440991 -0.022461013 -0.010573908 -235.19618 0 Loop time of 0.303514 on 1 procs for 667 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 = -235.19606913 -235.196176348 -235.196176348 Force two-norm initial, final = 0.173194 7.13336e-05 Force max component initial, final = 0.147702 4.82219e-05 Final line search alpha, max atom move = 1 4.82219e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16127 | 0.16127 | 0.16127 | 0.0 | 53.14 Neigh | 0.088757 | 0.088757 | 0.088757 | 0.0 | 29.24 Comm | 0.017757 | 0.017757 | 0.017757 | 0.0 | 5.85 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.04 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.21 Other | | 0.03498 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 454 Dangerous builds = 406 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2358305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2358305 -235.19675 -235.19675 -65.969532 -54.475303 -35.539389 -107.8939 -235.19675 0 2358400 -235.19705 -235.19705 3.1322227 1.3740877 9.4124576 -1.3898771 -235.19705 0 2358500 -235.19706 -235.19706 0.09962723 0.35452679 -0.6141536 0.5585085 -235.19706 0 2358600 -235.19706 -235.19706 -0.011512934 -0.019970652 0.0029512478 -0.017519398 -235.19706 0 2358700 -235.19706 -235.19706 -0.050465076 -0.073192196 -0.016399129 -0.061803903 -235.19706 0 2358702 -235.19706 -235.19706 -0.016193797 -0.016635069 -0.015805756 -0.016140568 -235.19706 0 Loop time of 0.120467 on 1 procs for 397 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 = -235.196752681 -235.197057582 -235.197057582 Force two-norm initial, final = 0.271959 6.55873e-05 Force max component initial, final = 0.231645 3.57105e-05 Final line search alpha, max atom move = 1 3.57105e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07962 | 0.07962 | 0.07962 | 0.0 | 66.09 Neigh | 0.017321 | 0.017321 | 0.017321 | 0.0 | 14.38 Comm | 0.0063033 | 0.0063033 | 0.0063033 | 0.0 | 5.23 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.05 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.24 Other | | 0.01687 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 96 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2358702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2358702 -235.20229 -235.20229 -160.25266 -150.05627 -61.480062 -269.22164 -235.20229 0 2358800 -235.20419 -235.20419 15.080915 28.044112 25.8921 -8.6934681 -235.20419 0 2358900 -235.20484 -235.20484 -24.706082 -21.119089 -21.458795 -31.540364 -235.20484 0 2359000 -235.20516 -235.20516 -6.4285981 -14.992637 -13.742563 9.4494056 -235.20516 0 2359100 -235.20533 -235.20533 5.0831285 9.6501376 8.9466567 -3.3474088 -235.20533 0 2359200 -235.20544 -235.20544 -10.657545 -9.1742202 -9.3061188 -13.492297 -235.20544 0 2359300 -235.2055 -235.2055 -3.3212024 -7.6371115 -7.023174 4.6966784 -235.2055 0 2359400 -235.20555 -235.20555 3.1604449 5.724817 5.3384001 -1.5818823 -235.20555 0 2359500 -235.20572 -235.20572 2.3242754 3.9462991 3.7145368 -0.68800956 -235.20572 0 2359600 -235.20573 -235.20573 -3.9483241 -3.3229077 -3.3741691 -5.1478956 -235.20573 0 2359700 -235.20574 -235.20574 -1.5094473 -3.3073111 -3.0508349 1.829804 -235.20574 0 2359800 -235.20575 -235.20575 2.6076652 3.4535824 3.3201112 1.049302 -235.20575 0 2359900 -235.20576 -235.20576 -2.6944754 -2.0034537 -2.0756644 -4.0043081 -235.20576 0 2360000 -235.20576 -235.20576 -1.748774 -4.2382642 -3.887442 2.8793841 -235.20576 0 2360100 -235.20588 -235.20588 -2.5376272 -2.361311 -2.365644 -2.8859264 -235.20588 0 2360200 -235.20589 -235.20589 0.43869745 1.2658241 -0.96849843 1.0187667 -235.20589 0 2360300 -235.20589 -235.20589 -0.033110204 -0.089885455 -0.010535133 0.0010899758 -235.20589 0 2360400 -235.20589 -235.20589 0.01509878 0.050119591 -0.0073755898 0.0025523386 -235.20589 0 2360500 -235.20589 -235.20589 0.0018202916 0.00032488448 0.00075439283 0.0043815976 -235.20589 0 2360600 -235.20589 -235.20589 -2.1684931e-06 -1.8604063e-06 -2.4403512e-06 -2.2047219e-06 -235.20589 0 2360686 -235.20589 -235.20589 4.9407033e-07 -3.4544835e-06 1.3693316e-06 3.5673629e-06 -235.20589 0 Loop time of 1.13348 on 1 procs for 1984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202293293 -235.205893571 -235.205893571 Force two-norm initial, final = 0.681299 1.15631e-08 Force max component initial, final = 0.57794 7.65923e-09 Final line search alpha, max atom move = 1 7.65923e-09 Iterations, force evaluations = 1984 3966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45275 | 0.45275 | 0.45275 | 0.0 | 39.94 Neigh | 0.50697 | 0.50697 | 0.50697 | 0.0 | 44.73 Comm | 0.073767 | 0.073767 | 0.073767 | 0.0 | 6.51 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.001605 | 0.001605 | 0.001605 | 0.0 | 0.14 Other | | 0.09811 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 2506 Dangerous builds = 2367 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2360686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2360686 -235.22681 -235.22681 -182.16066 -150.169 -80.542817 -315.77016 -235.22681 0 2360700 -235.22822 -235.22822 -222.30674 -245.22663 -237.29212 -184.40145 -235.22822 0 2360800 -235.23066 -235.23066 0.20015553 -8.2898272 2.5196912 6.3706026 -235.23066 0 2360900 -235.23072 -235.23072 0.075926585 -0.14242582 -0.25750845 0.62771402 -235.23072 0 2361000 -235.23073 -235.23073 0.29071566 0.24932713 0.17977435 0.44304551 -235.23073 0 2361100 -235.23073 -235.23073 -0.65906646 -0.73124534 -0.99300947 -0.25294456 -235.23073 0 2361200 -235.23073 -235.23073 -0.048476656 -0.028823247 -0.074142021 -0.0424647 -235.23073 0 2361300 -235.23073 -235.23073 -0.0067338195 -0.0065105303 -0.0032982068 -0.010392721 -235.23073 0 2361400 -235.23073 -235.23073 -0.06406339 -0.060010859 -0.10715456 -0.02502475 -235.23073 0 2361500 -235.23073 -235.23073 -0.013901378 -0.014662316 -0.011604986 -0.015436833 -235.23073 0 2361600 -235.23073 -235.23073 -0.0062245272 -0.0070183767 -0.0066428684 -0.0050123365 -235.23073 0 2361608 -235.23073 -235.23073 -0.00066812876 0.0024565335 -0.0013246207 -0.0031362991 -235.23073 0 Loop time of 0.329682 on 1 procs for 922 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.226812777 -235.230733915 -235.230733915 Force two-norm initial, final = 0.777742 1.31979e-05 Force max component initial, final = 0.677594 6.73087e-06 Final line search alpha, max atom move = 1 6.73087e-06 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2093 | 0.2093 | 0.2093 | 0.0 | 63.49 Neigh | 0.057093 | 0.057093 | 0.057093 | 0.0 | 17.32 Comm | 0.017709 | 0.017709 | 0.017709 | 0.0 | 5.37 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.07 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.24 Other | | 0.04458 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 279 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2361608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2361608 -235.25976 -235.25976 -137.34118 -87.334889 -80.675454 -244.01319 -235.25976 0 2361700 -235.26107 -235.26107 -6.6654056 -15.216839 -15.112687 10.333308 -235.26107 0 2361800 -235.26126 -235.26126 2.3895459 3.3672412 3.3324915 0.46890501 -235.26126 0 2361900 -235.26127 -235.26127 -2.8775365 -2.2884399 -2.2500406 -4.094129 -235.26127 0 2362000 -235.26129 -235.26129 2.7472061 2.8624624 2.8240025 2.5551535 -235.26129 0 2362100 -235.26136 -235.26136 1.0301595 1.6755442 1.6969526 -0.28201842 -235.26136 0 2362200 -235.26138 -235.26138 -0.38368808 -0.63968766 -0.33843621 -0.17294035 -235.26138 0 2362300 -235.26138 -235.26138 -0.0027799039 0.07931054 -0.035044999 -0.052605253 -235.26138 0 2362400 -235.26138 -235.26138 -0.0080294412 -0.0024070332 -0.011886536 -0.0097947544 -235.26138 0 2362500 -235.26138 -235.26138 -0.014086308 -0.0077438775 -0.034403805 -0.00011124116 -235.26138 0 2362600 -235.26138 -235.26138 -0.022665436 -0.018499726 -0.027525601 -0.021970982 -235.26138 0 2362700 -235.26138 -235.26138 -0.035752666 -0.063244382 -0.02971429 -0.014299326 -235.26138 0 2362800 -235.26138 -235.26138 -0.014169057 -0.016004667 -0.010198125 -0.016304378 -235.26138 0 2362900 -235.26138 -235.26138 -0.0033947715 -0.0011663397 -0.0032723159 -0.0057456588 -235.26138 0 2363000 -235.26138 -235.26138 -0.0051515266 -0.01511668 -0.0058607778 0.0055228777 -235.26138 0 2363100 -235.26138 -235.26138 0.00044633612 -0.00015356677 -0.00074054336 0.0022331185 -235.26138 0 2363131 -235.26138 -235.26138 -0.011776954 -0.010663264 -0.008903684 -0.015763914 -235.26138 0 Loop time of 0.559115 on 1 procs for 1523 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 = -235.259756253 -235.261384033 -235.261384033 Force two-norm initial, final = 0.586773 4.53533e-05 Force max component initial, final = 0.523401 3.38178e-05 Final line search alpha, max atom move = 1 3.38178e-05 Iterations, force evaluations = 1523 3045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31943 | 0.31943 | 0.31943 | 0.0 | 57.13 Neigh | 0.13965 | 0.13965 | 0.13965 | 0.0 | 24.98 Comm | 0.031754 | 0.031754 | 0.031754 | 0.0 | 5.68 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.04 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.20 Other | | 0.06692 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 760 Dangerous builds = 668 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2363131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2363131 -235.2873 -235.2873 -121.17256 -76.226677 -87.597357 -199.69366 -235.2873 0 2363200 -235.28782 -235.28782 -15.388341 -19.106371 -19.364239 -7.6944117 -235.28782 0 2363300 -235.2881 -235.2881 -2.3917802 -3.1606108 -3.3035558 -0.71117398 -235.2881 0 2363400 -235.28816 -235.28816 -25.773227 -27.939902 -24.971772 -24.408006 -235.28816 0 2363500 -235.28817 -235.28817 -0.048204966 0.21618128 -0.22160609 -0.13919008 -235.28817 0 2363600 -235.28817 -235.28817 -0.12680404 -0.13189466 -0.13340804 -0.11510942 -235.28817 0 2363700 -235.28817 -235.28817 -0.0045975374 -0.007556238 -0.0023012452 -0.0039351289 -235.28817 0 2363800 -235.28817 -235.28817 0.0014166981 0.00074329519 0.0018843767 0.0016224224 -235.28817 0 2363844 -235.28817 -235.28817 3.2949699e-05 2.9451839e-05 3.3189998e-05 3.620726e-05 -235.28817 0 Loop time of 0.282369 on 1 procs for 713 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 = -235.287301808 -235.288171093 -235.288171093 Force two-norm initial, final = 0.497742 2.67785e-07 Force max component initial, final = 0.42822 7.76489e-08 Final line search alpha, max atom move = 0.5 3.88245e-08 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15953 | 0.15953 | 0.15953 | 0.0 | 56.50 Neigh | 0.071689 | 0.071689 | 0.071689 | 0.0 | 25.39 Comm | 0.01613 | 0.01613 | 0.01613 | 0.0 | 5.71 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.05 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.24 Other | | 0.03422 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 386 Dangerous builds = 338 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2363844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2363844 -235.30619 -235.30619 -122.41252 -88.138087 -91.756215 -187.34325 -235.30619 0 2363900 -235.30644 -235.30644 -11.520422 -4.9105603 -3.7257119 -25.924995 -235.30644 0 2364000 -235.3066 -235.3066 9.4423974 6.2548634 5.4611982 16.611131 -235.3066 0 2364100 -235.30669 -235.30669 -9.961895 -12.179241 -12.531669 -5.1747752 -235.30669 0 2364200 -235.30674 -235.30674 -4.3651398 -1.8737121 -1.3232294 -9.8984777 -235.30674 0 2364300 -235.30677 -235.30677 4.3484532 2.7844293 2.3739295 7.8870007 -235.30677 0 2364400 -235.30679 -235.30679 -5.2293914 -6.3348356 -6.5198878 -2.833451 -235.30679 0 2364500 -235.3068 -235.3068 -2.1083826 -0.63746442 -0.29540661 -5.3922766 -235.3068 0 2364600 -235.30681 -235.30681 2.7890805 1.7477792 1.4708756 5.1485867 -235.30681 0 2364700 -235.30682 -235.30682 -3.1095425 -3.8845946 -4.0242195 -1.4198136 -235.30682 0 2364800 -235.30683 -235.30683 -1.0294403 0.11556335 0.3829959 -3.58688 -235.30683 0 2364900 -235.30684 -235.30684 2.1800648 1.3432832 1.1197691 4.0771421 -235.30684 0 2365000 -235.3069 -235.3069 0.84943672 1.3695038 1.4873715 -0.30856506 -235.3069 0 2365100 -235.30691 -235.30691 0.20493444 0.10977119 0.19845397 0.30657816 -235.30691 0 2365200 -235.30691 -235.30691 -0.14733981 -0.16169159 -0.17027714 -0.11005071 -235.30691 0 2365300 -235.30691 -235.30691 -0.019429597 -0.01543811 -0.038454893 -0.0043957883 -235.30691 0 2365400 -235.30691 -235.30691 -0.0068704409 -0.0016584155 -0.010206582 -0.0087463247 -235.30691 0 2365500 -235.30691 -235.30691 -0.0099320076 -0.017552381 -0.0057349319 -0.0065087094 -235.30691 0 2365600 -235.30691 -235.30691 -0.00049048938 0.0067070981 -0.0010655422 -0.0071130241 -235.30691 0 2365700 -235.30691 -235.30691 0.0003090356 -0.0013877586 0.000548765 0.0017661004 -235.30691 0 2365741 -235.30691 -235.30691 -0.0024379103 -0.0026503453 -0.0018427405 -0.0028206451 -235.30691 0 Loop time of 0.964805 on 1 procs for 1897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.306187058 -235.306914068 -235.306914068 Force two-norm initial, final = 0.487108 9.37371e-06 Force max component initial, final = 0.401643 6.04743e-06 Final line search alpha, max atom move = 1 6.04743e-06 Iterations, force evaluations = 1897 3794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42057 | 0.42057 | 0.42057 | 0.0 | 43.59 Neigh | 0.38871 | 0.38871 | 0.38871 | 0.0 | 40.29 Comm | 0.062709 | 0.062709 | 0.062709 | 0.0 | 6.50 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.03 Modify | 0.0015552 | 0.0015552 | 0.0015552 | 0.0 | 0.16 Other | | 0.09095 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2036 Dangerous builds = 1892 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2365741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2365741 -235.3173 -235.3173 -127.79248 -101.52031 -88.191605 -193.66553 -235.3173 0 2365800 -235.31762 -235.31762 -6.0926145 -14.484604 -16.028161 12.234921 -235.31762 0 2365900 -235.31788 -235.31788 5.3316029 16.060326 18.163476 -18.228993 -235.31788 0 2366000 -235.31801 -235.31801 -8.6707088 -7.7580585 -7.4899345 -10.764133 -235.31801 0 2366100 -235.31805 -235.31805 -2.8099077 -5.7630013 -6.4375414 3.7708197 -235.31805 0 2366200 -235.31808 -235.31808 2.4133874 4.0418977 4.3831529 -1.1848884 -235.31808 0 2366300 -235.3181 -235.3181 -5.1568141 -4.5662144 -4.3813535 -6.5228744 -235.3181 0 2366400 -235.31812 -235.31812 -1.9075956 -3.7729144 -4.217667 2.2677946 -235.31812 0 2366500 -235.31813 -235.31813 2.2948933 3.3369377 3.5600719 -0.012329621 -235.31813 0 2366600 -235.31815 -235.31815 -3.491697 -2.9936542 -2.8388328 -4.6426041 -235.31815 0 2366700 -235.31815 -235.31815 -1.4084037 -2.8540718 -3.206944 1.8358049 -235.31815 0 2366800 -235.31816 -235.31816 2.5715707 3.2684538 3.4110355 1.0352227 -235.31816 0 2366900 -235.31817 -235.31817 -2.6342129 -2.0767328 -1.9109717 -3.9149342 -235.31817 0 2367000 -235.31818 -235.31818 -1.3221462 -2.4598561 -2.7392021 1.2326197 -235.31818 0 2367100 -235.31821 -235.31821 -66.473054 -60.873413 -58.881227 -79.664523 -235.31821 0 2367200 -235.31826 -235.31826 1.8655012 2.7578044 3.5541638 -0.71546457 -235.31826 0 2367300 -235.31827 -235.31827 -1.4378585 -1.1091743 -1.5922481 -1.6121532 -235.31827 0 2367400 -235.31827 -235.31827 0.0031260339 0.0041228942 0.004537957 0.0007172504 -235.31827 0 2367500 -235.31827 -235.31827 -0.0006333726 -0.00099704879 -0.00051180113 -0.00039126788 -235.31827 0 2367600 -235.31827 -235.31827 -0.0078197099 -0.0076879696 -0.011306309 -0.004464851 -235.31827 0 2367700 -235.31827 -235.31827 -0.0025643767 -0.0033977458 -0.0017290193 -0.0025663649 -235.31827 0 2367800 -235.31827 -235.31827 -0.0011139764 -0.00093902278 -0.00098403915 -0.0014188671 -235.31827 0 2367900 -235.31827 -235.31827 0.00017634723 0.00018343052 0.00017592274 0.00016968843 -235.31827 0 2367968 -235.31827 -235.31827 -2.5051213e-07 -2.5415085e-07 -2.3508501e-07 -2.6230055e-07 -235.31827 0 Loop time of 1.09365 on 1 procs for 2227 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 = -235.317304346 -235.318266634 -235.318266634 Force two-norm initial, final = 0.507106 5.03499e-09 Force max component initial, final = 0.415097 9.50843e-10 Final line search alpha, max atom move = 0.5 4.75422e-10 Iterations, force evaluations = 2227 4452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47958 | 0.47958 | 0.47958 | 0.0 | 43.85 Neigh | 0.43838 | 0.43838 | 0.43838 | 0.0 | 40.08 Comm | 0.070934 | 0.070934 | 0.070934 | 0.0 | 6.49 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.03 Modify | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 0.16 Other | | 0.1027 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2361 Dangerous builds = 2143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2367968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2367968 -235.3241 -235.3241 -127.41324 -100.94366 -77.024653 -204.2714 -235.3241 0 2368000 -235.32445 -235.32445 -19.751264 -9.5344221 -7.8672209 -41.852149 -235.32445 0 2368100 -235.32561 -235.32561 1.4513844 -0.24396662 -0.7865314 5.3846512 -235.32561 0 2368200 -235.32567 -235.32567 0.10159913 1.1496978 1.4868585 -2.3317589 -235.32567 0 2368300 -235.32571 -235.32571 -1.2171103 -1.4477799 -1.5106196 -0.69293144 -235.32571 0 2368400 -235.32572 -235.32572 -0.10058389 -0.3319134 0.2502818 -0.22012008 -235.32572 0 2368500 -235.32572 -235.32572 -0.11369395 0.1252611 -0.041489818 -0.42485313 -235.32572 0 2368600 -235.32572 -235.32572 -0.01061509 -0.037378786 0.080090373 -0.074556855 -235.32572 0 2368700 -235.32572 -235.32572 0.00025199844 -1.1446041e-05 0.0014335009 -0.00066605956 -235.32572 0 2368800 -235.32572 -235.32572 -9.4982427e-06 0.00020637105 0.00013838662 -0.0003732524 -235.32572 0 2368900 -235.32572 -235.32572 5.6804986e-05 2.7463325e-05 7.2398694e-05 7.0552939e-05 -235.32572 0 2369000 -235.32572 -235.32572 -0.00019078341 -8.7317554e-05 -0.00025242943 -0.00023260326 -235.32572 0 2369040 -235.32572 -235.32572 3.1782503e-07 5.1497761e-06 -3.0626728e-06 -1.1336282e-06 -235.32572 0 Loop time of 0.380764 on 1 procs for 1072 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 = -235.324104165 -235.325718864 -235.325718864 Force two-norm initial, final = 0.517899 5.58137e-08 Force max component initial, final = 0.437703 1.10293e-08 Final line search alpha, max atom move = 0.5 5.51463e-09 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22219 | 0.22219 | 0.22219 | 0.0 | 58.35 Neigh | 0.088954 | 0.088954 | 0.088954 | 0.0 | 23.36 Comm | 0.021829 | 0.021829 | 0.021829 | 0.0 | 5.73 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.05 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.21 Other | | 0.04682 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 476 Dangerous builds = 405 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2369040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2369040 -235.33045 -235.33045 -106.14017 -77.053214 -56.671174 -184.69613 -235.33045 0 2369100 -235.3309 -235.3309 -22.420989 -19.584355 -19.028131 -28.65048 -235.3309 0 2369200 -235.33162 -235.33162 -9.804964 -11.839574 -12.383451 -5.1918666 -235.33162 0 2369300 -235.33167 -235.33167 -4.8325788 -2.2099756 -1.4605218 -10.827239 -235.33167 0 2369400 -235.33171 -235.33171 4.9622725 3.1857918 2.6299104 9.0711153 -235.33171 0 2369500 -235.33174 -235.33174 -6.6713363 -8.0531587 -8.44113 -3.5197202 -235.33174 0 2369600 -235.33177 -235.33177 -3.4091361 -1.5338327 -0.96538041 -7.7281951 -235.33177 0 2369700 -235.33179 -235.33179 3.5856423 2.3451941 1.9414224 6.4703103 -235.33179 0 2369800 -235.3318 -235.3318 -4.8812817 -5.8196399 -6.089011 -2.7351941 -235.3318 0 2369900 -235.33182 -235.33182 -2.1573792 -0.73897113 -0.2969933 -5.4361733 -235.33182 0 2370000 -235.33183 -235.33183 2.75982 1.6975179 1.3467367 5.2352054 -235.33183 0 2370100 -235.33184 -235.33184 -3.7589491 -4.5148267 -4.7359108 -2.0261098 -235.33184 0 2370200 -235.33185 -235.33185 -1.4789769 -0.31576122 0.052894993 -4.1740645 -235.33185 0 2370300 -235.33186 -235.33186 2.673351 1.8372355 1.554338 4.6284795 -235.33186 0 2370400 -235.33187 -235.33187 -2.7957215 -3.4756073 -3.6794623 -1.2320951 -235.33187 0 2370500 -235.33188 -235.33188 -3.580915 -0.83322947 0.057898499 -9.967414 -235.33188 0 2370600 -235.332 -235.332 -1.2615216 -0.83688896 -0.72863934 -2.2190363 -235.332 0 2370700 -235.332 -235.332 0.31899479 1.0300302 -0.32076495 0.24771913 -235.332 0 2370800 -235.332 -235.332 -0.03536434 -0.035457788 -0.041732925 -0.028902306 -235.332 0 2370900 -235.332 -235.332 0.0080024164 0.0049078451 0.0042831282 0.014816276 -235.332 0 2370904 -235.332 -235.332 0.015617397 0.015374062 0.017064189 0.014413939 -235.332 0 Loop time of 1.0872 on 1 procs for 1864 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 = -235.330451148 -235.332003014 -235.332003014 Force two-norm initial, final = 0.44837 5.9388e-05 Force max component initial, final = 0.395613 3.65371e-05 Final line search alpha, max atom move = 1 3.65371e-05 Iterations, force evaluations = 1864 3727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43087 | 0.43087 | 0.43087 | 0.0 | 39.63 Neigh | 0.48819 | 0.48819 | 0.48819 | 0.0 | 44.90 Comm | 0.071966 | 0.071966 | 0.071966 | 0.0 | 6.62 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.03 Modify | 0.0015476 | 0.0015476 | 0.0015476 | 0.0 | 0.14 Other | | 0.09432 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2487 Dangerous builds = 2234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2370904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2370904 -235.33485 -235.33485 -64.010078 -45.368611 -46.807341 -99.85428 -235.33485 0 2371000 -235.33528 -235.33528 -1.1435397 -1.5835595 -1.8026513 -0.044408278 -235.33528 0 2371100 -235.33532 -235.33532 -5.1183493 -3.3657403 -2.8907043 -9.0986033 -235.33532 0 2371200 -235.33532 -235.33532 -0.048092539 -0.28431476 -0.20794552 0.34798266 -235.33532 0 2371300 -235.33532 -235.33532 0.003719023 -0.047098168 0.047508033 0.010747203 -235.33532 0 2371400 -235.33532 -235.33532 -0.0078588819 0.0021493695 -0.015205226 -0.010520789 -235.33532 0 2371500 -235.33532 -235.33532 -0.065237073 -0.055381556 -0.075460391 -0.064869273 -235.33532 0 2371600 -235.33532 -235.33532 -0.006647664 -0.0011369913 -0.01659163 -0.0022143709 -235.33532 0 2371700 -235.33532 -235.33532 0.03865467 0.045248 0.035481087 0.035234922 -235.33532 0 2371800 -235.33532 -235.33532 0.00050352896 7.1788085e-06 0.00051028736 0.00099312072 -235.33532 0 2371900 -235.33532 -235.33532 0.0011520235 0.00089313798 0.0013437259 0.0012192066 -235.33532 0 2371970 -235.33532 -235.33532 -2.5434775e-05 -3.5259064e-05 -5.0920669e-05 9.8754081e-06 -235.33532 0 Loop time of 0.347697 on 1 procs for 1066 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 = -235.334852036 -235.335323759 -235.335323759 Force two-norm initial, final = 0.257046 3.34632e-07 Force max component initial, final = 0.213811 1.0902e-07 Final line search alpha, max atom move = 0.5 5.45101e-08 Iterations, force evaluations = 1066 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2284 | 0.2284 | 0.2284 | 0.0 | 65.69 Neigh | 0.04968 | 0.04968 | 0.04968 | 0.0 | 14.29 Comm | 0.018757 | 0.018757 | 0.018757 | 0.0 | 5.39 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.04 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.25 Other | | 0.04984 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 230 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2371970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2371970 -235.33508 -235.33508 32.60758 35.346599 14.786836 47.689303 -235.33508 0 2372000 -235.33511 -235.33511 -0.83055783 -0.15438336 -1.6181313 -0.71915883 -235.33511 0 2372100 -235.33512 -235.33512 -0.036983354 -0.18409914 0.070059055 0.0030900225 -235.33512 0 2372200 -235.33512 -235.33512 -0.074846379 -0.072649508 -0.16041326 0.008523636 -235.33512 0 2372300 -235.33512 -235.33512 -0.070266867 -0.032199887 -0.058423987 -0.12017673 -235.33512 0 2372400 -235.33512 -235.33512 0.0082268289 0.0089026146 0.0081948662 0.007583006 -235.33512 0 2372500 -235.33512 -235.33512 0.00011159245 0.00092958347 -0.00088323959 0.00028843348 -235.33512 0 2372530 -235.33512 -235.33512 0.00010635863 0.00035646729 -0.0001825215 0.0001451301 -235.33512 0 Loop time of 0.165014 on 1 procs for 560 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 = -235.335077751 -235.335120391 -235.335120391 Force two-norm initial, final = 0.131263 2.81918e-06 Force max component initial, final = 0.102092 7.63124e-07 Final line search alpha, max atom move = 1 7.63124e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12138 | 0.12138 | 0.12138 | 0.0 | 73.56 Neigh | 0.008532 | 0.008532 | 0.008532 | 0.0 | 5.17 Comm | 0.0081844 | 0.0081844 | 0.0081844 | 0.0 | 4.96 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.05 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.26 Other | | 0.02639 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2372530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2372530 -235.32828 -235.32828 121.93253 93.389241 67.678632 204.72972 -235.32828 0 2372600 -235.32946 -235.32946 -12.751775 -11.817597 -11.240415 -15.197314 -235.32946 0 2372700 -235.32955 -235.32955 -5.0236001 -8.8453495 -10.682234 4.4567833 -235.32955 0 2372800 -235.3296 -235.3296 3.4190235 5.0267907 5.7934595 -0.56317973 -235.3296 0 2372900 -235.32964 -235.32964 -7.0869277 -6.5736518 -6.2479013 -8.43923 -235.32964 0 2373000 -235.32967 -235.32967 -2.906594 -5.2734544 -6.3705634 2.9242358 -235.32967 0 2373100 -235.32969 -235.32969 2.3624595 3.5854064 4.1560513 -0.65407914 -235.32969 0 2373200 -235.32971 -235.32971 -4.8523072 -4.3935531 -4.1228725 -6.040496 -235.32971 0 2373300 -235.32973 -235.32973 -1.950173 -3.6186136 -4.3753243 2.1434189 -235.32973 0 2373400 -235.32974 -235.32974 2.2242321 3.1574953 3.5794459 -0.064244892 -235.32974 0 2373500 -235.32975 -235.32975 -3.7110671 -3.2835304 -3.0446369 -4.805034 -235.32975 0 2373600 -235.32976 -235.32976 -1.5714879 -2.9597671 -3.5806643 1.8259676 -235.32976 0 2373700 -235.32977 -235.32977 2.3601591 3.0660504 3.3737895 0.64063739 -235.32977 0 2373800 -235.32978 -235.32978 -2.8435683 -2.3956761 -2.1597418 -3.9752869 -235.32978 0 2373900 -235.32979 -235.32979 -1.3153287 -2.4803888 -2.9961231 1.5305258 -235.32979 0 2374000 -235.32979 -235.32979 2.7544197 3.2751245 3.4901336 1.498001 -235.32979 0 2374100 -235.3298 -235.3298 -2.5855091 -2.0118907 -1.724392 -4.0202446 -235.3298 0 2374200 -235.32981 -235.32981 -1.8637268 -2.6126978 -2.93163 -0.046852655 -235.32981 0 2374300 -235.3299 -235.3299 -3.1457241 -3.1625665 -3.1301152 -3.1444905 -235.3299 0 2374400 -235.32991 -235.32991 0.63511124 -0.16275695 0.79555613 1.2725345 -235.32991 0 2374500 -235.32991 -235.32991 0.098192187 0.061905303 0.11242535 0.12024591 -235.32991 0 2374600 -235.32991 -235.32991 0.0062366601 0.018202772 0.00045396849 5.3239698e-05 -235.32991 0 2374700 -235.32991 -235.32991 -0.011868419 -0.013782885 -0.010602628 -0.011219742 -235.32991 0 2374800 -235.32991 -235.32991 0.00029690826 -0.00089666823 0.0008503012 0.0009370918 -235.32991 0 2374874 -235.32991 -235.32991 3.0466665e-05 0.00017531035 -0.00016527156 8.1361202e-05 -235.32991 0 Loop time of 1.30574 on 1 procs for 2344 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 = -235.328281613 -235.329911442 -235.329911442 Force two-norm initial, final = 0.506662 7.49759e-07 Force max component initial, final = 0.438309 3.7551e-07 Final line search alpha, max atom move = 1 3.7551e-07 Iterations, force evaluations = 2344 4687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54389 | 0.54389 | 0.54389 | 0.0 | 41.65 Neigh | 0.55493 | 0.55493 | 0.55493 | 0.0 | 42.50 Comm | 0.086139 | 0.086139 | 0.086139 | 0.0 | 6.60 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.03 Modify | 0.0018895 | 0.0018895 | 0.0018895 | 0.0 | 0.14 Other | | 0.1185 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2910 Dangerous builds = 2605 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2374874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2374874 -235.32091 -235.32091 156.69079 124.10057 82.129726 263.84208 -235.32091 0 2374900 -235.32295 -235.32295 30.449998 34.294654 36.142623 20.912716 -235.32295 0 2375000 -235.32321 -235.32321 2.2518251 3.2155567 3.5519685 -0.012049839 -235.32321 0 2375100 -235.32322 -235.32322 -2.5537541 -2.0124761 -1.7769122 -3.871874 -235.32322 0 2375200 -235.32329 -235.32329 -3.0372729 -3.123548 -3.1564515 -2.8318191 -235.32329 0 2375300 -235.32332 -235.32332 0.43355757 0.37711061 0.7651801 0.15838199 -235.32332 0 2375400 -235.32332 -235.32332 0.47438459 0.29774212 0.69151168 0.43389997 -235.32332 0 2375500 -235.32332 -235.32332 1.5885686 1.7184698 2.7311902 0.31604589 -235.32332 0 2375600 -235.32332 -235.32332 -0.014380559 -0.029707318 -0.012516959 -0.00091739977 -235.32332 0 2375700 -235.32332 -235.32332 -0.0092364753 -0.025037562 -0.0067499183 0.0040780542 -235.32332 0 2375800 -235.32332 -235.32332 -0.0035779534 -0.0031858426 -0.0032309973 -0.0043170204 -235.32332 0 2375894 -235.32332 -235.32332 -0.0045093626 -0.013033012 -0.0010684989 0.00057342279 -235.32332 0 Loop time of 0.414805 on 1 procs for 1020 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 = -235.320909673 -235.323323118 -235.323323118 Force two-norm initial, final = 0.653754 2.89161e-05 Force max component initial, final = 0.56506 2.79263e-05 Final line search alpha, max atom move = 1 2.79263e-05 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21918 | 0.21918 | 0.21918 | 0.0 | 52.84 Neigh | 0.11078 | 0.11078 | 0.11078 | 0.0 | 26.71 Comm | 0.023409 | 0.023409 | 0.023409 | 0.0 | 5.64 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.04 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.19 Other | | 0.0605 | | | 14.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 600 Dangerous builds = 510 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2375894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2375894 -235.3117 -235.3117 144.96792 111.05451 90.025725 233.82353 -235.3117 0 2375900 -235.31265 -235.31265 -3.3526503 -7.3651632 9.9666595 -12.659447 -235.31265 0 2376000 -235.31286 -235.31286 3.9408666 2.0264224 1.2980677 8.4981096 -235.31286 0 2376100 -235.31288 -235.31288 -5.948224 -7.1647871 -7.5181036 -3.1617812 -235.31288 0 2376200 -235.3129 -235.3129 -2.6154375 -1.0588429 -0.46187576 -6.3255938 -235.3129 0 2376300 -235.31295 -235.31295 -0.064968937 0.46523564 0.65489429 -1.3150367 -235.31295 0 2376400 -235.31307 -235.31307 -1.30137 -2.2051061 -1.6300883 -0.068915575 -235.31307 0 2376500 -235.31307 -235.31307 -0.14682394 -0.063808612 -0.11691433 -0.25974887 -235.31307 0 2376600 -235.31307 -235.31307 -0.19478743 -0.27162576 -0.20208874 -0.11064779 -235.31307 0 2376700 -235.31307 -235.31307 0.015341496 0.038729887 0.001482283 0.005812319 -235.31307 0 2376800 -235.31307 -235.31307 0.055795118 0.057670838 0.015836952 0.093877564 -235.31307 0 2376900 -235.31307 -235.31307 0.012147409 0.015306693 -0.0011847916 0.022320326 -235.31307 0 2377000 -235.31307 -235.31307 -0.0076038534 -0.0096884998 -0.0056452571 -0.0074778031 -235.31307 0 2377100 -235.31307 -235.31307 -0.0027946318 -0.0041580556 0.0055162073 -0.0097420473 -235.31307 0 2377200 -235.31307 -235.31307 -0.0065764618 -0.0046682924 -0.0073837891 -0.0076773038 -235.31307 0 2377300 -235.31307 -235.31307 0.0055846313 0.022526173 0.006586751 -0.012359031 -235.31307 0 2377318 -235.31307 -235.31307 -8.3783919e-06 -3.2140303e-05 -6.133776e-05 6.8342887e-05 -235.31307 0 Loop time of 0.534696 on 1 procs for 1424 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 = -235.311697635 -235.313070899 -235.313070899 Force two-norm initial, final = 0.59059 1.02792e-06 Force max component initial, final = 0.500965 2.48428e-07 Final line search alpha, max atom move = 0.5 1.24214e-07 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30214 | 0.30214 | 0.30214 | 0.0 | 56.51 Neigh | 0.13418 | 0.13418 | 0.13418 | 0.0 | 25.09 Comm | 0.031327 | 0.031327 | 0.031327 | 0.0 | 5.86 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.05 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.21 Other | | 0.06569 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 762 Dangerous builds = 670 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2377318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2377318 -235.29452 -235.29452 125.99751 83.21531 90.413886 204.36334 -235.29452 0 2377400 -235.29519 -235.29519 -8.5856522 -7.8272718 -7.5456659 -10.384019 -235.29519 0 2377500 -235.29523 -235.29523 -3.0316947 -5.9133046 -6.5301816 3.3484022 -235.29523 0 2377600 -235.29525 -235.29525 2.363143 3.797033 4.0997949 -0.80739885 -235.29525 0 2377700 -235.29527 -235.29527 -4.5544396 -4.0441038 -3.8648938 -5.754321 -235.29527 0 2377800 -235.29528 -235.29528 -1.8296263 -3.5578207 -3.9164879 1.9854296 -235.29528 0 2377900 -235.29529 -235.29529 2.3707959 3.225587 3.3908423 0.49595841 -235.29529 0 2378000 -235.2953 -235.2953 -2.9393429 -2.4243797 -2.2685358 -4.1251131 -235.2953 0 2378100 -235.29531 -235.29531 -1.365413 -2.6279865 -2.8859357 1.4176833 -235.29531 0 2378200 -235.29532 -235.29532 3.0606577 3.4844532 3.5414718 2.1560479 -235.29532 0 2378300 -235.29539 -235.29539 -0.325266 -0.24193016 0.16129598 -0.89516382 -235.29539 0 2378400 -235.29539 -235.29539 -0.041848949 0.099670919 -0.1841577 -0.041060063 -235.29539 0 2378500 -235.29539 -235.29539 -0.0055041438 -4.7857495e-05 -0.18800979 0.17154522 -235.29539 0 2378600 -235.29539 -235.29539 0.015650037 0.017379796 -0.0045414342 0.034111751 -235.29539 0 2378700 -235.29539 -235.29539 0.018330343 0.0076816162 0.020201665 0.027107748 -235.29539 0 2378800 -235.29539 -235.29539 -0.0016146551 -0.0048913872 0.0016014073 -0.0015539855 -235.29539 0 2378900 -235.29539 -235.29539 -0.00020957359 0.00067376303 -0.00073782023 -0.00056466358 -235.29539 0 2378954 -235.29539 -235.29539 -0.00074986514 0.0010989497 -0.0016071981 -0.001741347 -235.29539 0 Loop time of 0.754097 on 1 procs for 1636 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 = -235.29452414 -235.29539197 -235.29539197 Force two-norm initial, final = 0.513599 6.00286e-06 Force max component initial, final = 0.43798 3.73178e-06 Final line search alpha, max atom move = 1 3.73178e-06 Iterations, force evaluations = 1636 3272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34284 | 0.34284 | 0.34284 | 0.0 | 45.46 Neigh | 0.28756 | 0.28756 | 0.28756 | 0.0 | 38.13 Comm | 0.048375 | 0.048375 | 0.048375 | 0.0 | 6.41 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.04 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.17 Other | | 0.07377 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1576 Dangerous builds = 1409 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2378954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2378954 -235.26844 -235.26844 114.4187 58.757134 83.921114 200.57786 -235.26844 0 2379000 -235.26912 -235.26912 -4.670549 -9.2441556 -8.3156152 3.5481238 -235.26912 0 2379100 -235.26916 -235.26916 2.6756987 4.5330686 4.6245852 -1.1305578 -235.26916 0 2379200 -235.26918 -235.26918 -5.3221871 -4.727933 -4.6221229 -6.6165055 -235.26918 0 2379300 -235.2692 -235.2692 -1.973898 -4.0461095 -4.1340036 2.2584192 -235.2692 0 2379400 -235.26931 -235.26931 2.0416133 7.0820844 7.3822893 -8.3395339 -235.26931 0 2379500 -235.26932 -235.26932 2.1806719 0.37298565 2.5719531 3.5970769 -235.26932 0 2379600 -235.26932 -235.26932 -0.16447912 -0.1169469 -0.32221769 -0.05427276 -235.26932 0 2379700 -235.26932 -235.26932 0.043197149 0.014971306 0.078612941 0.036007202 -235.26932 0 2379800 -235.26932 -235.26932 0.02056475 0.033572891 -0.0031788604 0.031300218 -235.26932 0 2379900 -235.26932 -235.26932 0.0090456857 0.005786617 0.010695046 0.010655394 -235.26932 0 2379939 -235.26932 -235.26932 -0.004180869 -0.0068789409 -0.0029798085 -0.0026838576 -235.26932 0 Loop time of 0.407628 on 1 procs for 985 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.268436939 -235.269316615 -235.269316615 Force two-norm initial, final = 0.485866 2.41128e-05 Force max component initial, final = 0.429972 1.47528e-05 Final line search alpha, max atom move = 1 1.47528e-05 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20422 | 0.20422 | 0.20422 | 0.0 | 50.10 Neigh | 0.13312 | 0.13312 | 0.13312 | 0.0 | 32.66 Comm | 0.025187 | 0.025187 | 0.025187 | 0.0 | 6.18 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.04 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.19 Other | | 0.04416 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 718 Dangerous builds = 638 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2379939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2379939 -235.29471 -235.29471 -112.00769 -51.980454 -60.554862 -223.48776 -235.29471 0 2380000 -235.29624 -235.29624 -31.807912 -28.573056 -28.074237 -38.776441 -235.29624 0 2380100 -235.29636 -235.29636 -0.76399 -3.7344136 -3.938056 5.3804996 -235.29636 0 2380200 -235.29646 -235.29646 1.3380328 -0.49294776 -0.64129631 5.1483425 -235.29646 0 2380300 -235.29652 -235.29652 0.40606736 0.59058829 0.60572568 0.021888096 -235.29652 0 2380400 -235.29652 -235.29652 -0.96752684 -2.5676239 0.60929518 -0.94425177 -235.29652 0 2380500 -235.29652 -235.29652 -0.082259369 -0.078736161 -0.07436441 -0.093677537 -235.29652 0 2380600 -235.29652 -235.29652 0.019802772 -0.0024019444 0.04431391 0.017496349 -235.29652 0 2380700 -235.29652 -235.29652 0.00024729936 0.00047703386 0.0013880816 -0.0011232173 -235.29652 0 2380800 -235.29652 -235.29652 0.0013835674 0.0018342935 0.0016284687 0.00068794002 -235.29652 0 2380896 -235.29652 -235.29652 1.3507292e-05 -5.1834043e-05 -5.3060898e-05 0.00014541682 -235.29652 0 Loop time of 0.348688 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.294708098 -235.296523307 -235.296523307 Force two-norm initial, final = 0.517027 3.51996e-07 Force max component initial, final = 0.479189 3.11841e-07 Final line search alpha, max atom move = 1 3.11841e-07 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18651 | 0.18651 | 0.18651 | 0.0 | 53.49 Neigh | 0.1007 | 0.1007 | 0.1007 | 0.0 | 28.88 Comm | 0.020924 | 0.020924 | 0.020924 | 0.0 | 6.00 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.20 Other | | 0.0397 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 560 Dangerous builds = 511 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2380896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2380896 -235.26559 -235.26559 101.09975 29.117834 71.973791 202.20763 -235.26559 0 2380900 -235.2658 -235.2658 -105.40339 -90.086218 -120.08747 -106.03649 -235.2658 0 2381000 -235.26644 -235.26644 4.067928 6.8876602 6.5949414 -1.2788175 -235.26644 0 2381100 -235.26648 -235.26648 -7.1239225 -6.3516745 -6.365692 -8.6544011 -235.26648 0 2381200 -235.26651 -235.26651 -2.2808964 -5.0308817 -4.7375246 2.9257172 -235.26651 0 2381300 -235.2666 -235.2666 -1.697958 -0.41847815 -0.53131064 -4.1440853 -235.2666 0 2381400 -235.26664 -235.26664 -0.84527905 -0.87630059 -0.72143309 -0.93810346 -235.26664 0 2381500 -235.26664 -235.26664 0.024578654 0.10670614 0.11062597 -0.14359615 -235.26664 0 2381600 -235.26664 -235.26664 0.093507721 0.10360864 0.057653194 0.11926133 -235.26664 0 2381700 -235.26664 -235.26664 -0.056608918 -0.048417559 -0.04691283 -0.074496366 -235.26664 0 2381800 -235.26664 -235.26664 -7.2287246e-05 -0.00027832154 -0.00022923756 0.00029069736 -235.26664 0 2381900 -235.26664 -235.26664 0.00010083415 2.945646e-05 5.7289256e-05 0.00021575675 -235.26664 0 2381968 -235.26664 -235.26664 3.3994989e-08 9.3218262e-07 -1.4901114e-06 6.5991373e-07 -235.26664 0 Loop time of 0.444018 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.265592892 -235.266640931 -235.266640931 Force two-norm initial, final = 0.469199 4.23056e-08 Force max component initial, final = 0.433466 1.33448e-08 Final line search alpha, max atom move = 0.5 6.67239e-09 Iterations, force evaluations = 1072 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22518 | 0.22518 | 0.22518 | 0.0 | 50.72 Neigh | 0.14046 | 0.14046 | 0.14046 | 0.0 | 31.63 Comm | 0.026968 | 0.026968 | 0.026968 | 0.0 | 6.07 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.04 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.18 Other | | 0.05044 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 729 Dangerous builds = 630 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2381968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2381968 -235.23479 -235.23479 131.63478 66.928595 71.115014 256.86073 -235.23479 0 2382000 -235.23643 -235.23643 -15.274593 -14.022779 -14.208223 -17.592775 -235.23643 0 2382100 -235.23657 -235.23657 -5.6705693 -11.959889 -10.826587 5.774768 -235.23657 0 2382200 -235.23664 -235.23664 3.9648496 6.6487229 6.1656503 -0.91982454 -235.23664 0 2382300 -235.23669 -235.23669 -7.3584174 -6.5172134 -6.6352417 -8.9227973 -235.23669 0 2382400 -235.23683 -235.23683 0.96107937 0.41779706 0.50580451 1.9596365 -235.23683 0 2382500 -235.23688 -235.23688 3.5878444 5.7152453 5.658766 -0.61047812 -235.23688 0 2382600 -235.23691 -235.23691 0.13745 0.16587494 0.18646485 0.060010195 -235.23691 0 2382700 -235.23691 -235.23691 0.049133822 -0.026108799 0.045372388 0.12813788 -235.23691 0 2382800 -235.23691 -235.23691 -0.00039384371 -0.039368099 0.032768131 0.0054184372 -235.23691 0 2382900 -235.23691 -235.23691 0.0031999088 0.0067443124 0.032321483 -0.029466068 -235.23691 0 2383000 -235.23691 -235.23691 -0.023505155 -0.031739158 -0.02254977 -0.016226536 -235.23691 0 2383070 -235.23691 -235.23691 -0.0012324956 -0.00025329491 -0.0015223794 -0.0019218126 -235.23691 0 Loop time of 0.473767 on 1 procs for 1102 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 = -235.234790417 -235.236908264 -235.236908264 Force two-norm initial, final = 0.597148 9.63714e-06 Force max component initial, final = 0.550729 4.11992e-06 Final line search alpha, max atom move = 1 4.11992e-06 Iterations, force evaluations = 1102 2203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23337 | 0.23337 | 0.23337 | 0.0 | 49.26 Neigh | 0.15862 | 0.15862 | 0.15862 | 0.0 | 33.48 Comm | 0.029145 | 0.029145 | 0.029145 | 0.0 | 6.15 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.04 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.19 Other | | 0.05155 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 828 Dangerous builds = 719 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2383070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2383070 -235.21467 -235.21467 165.51066 129.51075 62.205204 304.81602 -235.21467 0 2383100 -235.21743 -235.21743 17.585985 43.466307 42.085415 -32.793767 -235.21743 0 2383200 -235.21786 -235.21786 -17.542639 -15.739195 -15.888168 -21.000554 -235.21786 0 2383300 -235.21801 -235.21801 -5.564494 -11.604037 -11.360866 6.2714208 -235.21801 0 2383400 -235.2181 -235.2181 4.1701436 6.986105 6.8735711 -1.3492453 -235.2181 0 2383500 -235.21815 -235.21815 -8.1496453 -7.2849728 -7.3265895 -9.8373736 -235.21815 0 2383600 -235.21819 -235.21819 -2.9473602 -6.2432943 -6.1399356 3.5411492 -235.21819 0 2383700 -235.21822 -235.21822 2.546044 4.3387286 4.2826253 -0.98322183 -235.21822 0 2383800 -235.21824 -235.21824 -5.3833194 -4.7363878 -4.7602791 -6.6532913 -235.21824 0 2383900 -235.21826 -235.21826 -2.0528338 -4.3256652 -4.261403 2.4285668 -235.21826 0 2384000 -235.21828 -235.21828 2.36507 3.6606466 3.6243502 -0.18978687 -235.21828 0 2384100 -235.21829 -235.21829 -4.0268756 -3.436636 -3.4555213 -5.1884694 -235.21829 0 2384200 -235.2183 -235.2183 -1.7551855 -3.603993 -3.5546928 1.8931294 -235.2183 0 2384300 -235.21831 -235.21831 2.4247617 3.3684132 3.3437116 0.56216018 -235.21831 0 2384400 -235.21832 -235.21832 -3.0594151 -2.4763609 -2.4933473 -4.208537 -235.21832 0 2384500 -235.21833 -235.21833 -1.4219726 -2.9628136 -2.9232815 1.6201774 -235.21833 0 2384600 -235.21834 -235.21834 2.7877911 3.4833432 3.4661443 1.4138857 -235.21834 0 2384700 -235.21834 -235.21834 -2.7573296 -2.0110723 -2.0313078 -4.2296086 -235.21834 0 2384800 -235.21842 -235.21842 -9.3065529 -11.509247 -11.408928 -5.0014834 -235.21842 0 2384900 -235.21846 -235.21846 -0.0048808011 0.65355513 -1.1445272 0.47632969 -235.21846 0 2385000 -235.21846 -235.21846 -0.58779759 -0.53059156 -0.70780528 -0.52499592 -235.21846 0 2385100 -235.21846 -235.21846 -0.016636734 -0.019442571 -0.0093549626 -0.021112669 -235.21846 0 2385200 -235.21846 -235.21846 0.0026930324 0.0013095127 0.0013957345 0.00537385 -235.21846 0 2385291 -235.21846 -235.21846 -0.002496576 -0.00232609 -0.001592738 -0.0035709001 -235.21846 0 Loop time of 1.33763 on 1 procs for 2221 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 = -235.214674943 -235.218464017 -235.218464017 Force two-norm initial, final = 0.733473 9.88835e-06 Force max component initial, final = 0.653724 7.6575e-06 Final line search alpha, max atom move = 1 7.6575e-06 Iterations, force evaluations = 2221 4440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51847 | 0.51847 | 0.51847 | 0.0 | 38.76 Neigh | 0.60837 | 0.60837 | 0.60837 | 0.0 | 45.48 Comm | 0.088195 | 0.088195 | 0.088195 | 0.0 | 6.59 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.03 Modify | 0.0030706 | 0.0030706 | 0.0030706 | 0.0 | 0.23 Other | | 0.1192 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 2908 Dangerous builds = 2607 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2385291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2385291 -235.21302 -235.21302 118.22089 107.3181 35.480452 211.86412 -235.21302 0 2385300 -235.2142 -235.2142 -13.142377 22.616646 -34.583436 -27.46034 -235.2142 0 2385400 -235.2146 -235.2146 0.39551859 0.31030809 0.17206538 0.7041823 -235.2146 0 2385500 -235.21463 -235.21463 -2.2535315 -5.3879797 0.68030551 -2.0529204 -235.21463 0 2385600 -235.21464 -235.21464 0.044994781 -0.14983252 0.26232256 0.0224943 -235.21464 0 2385700 -235.21464 -235.21464 -0.061318805 -0.07800952 -0.048195327 -0.057751568 -235.21464 0 2385800 -235.21464 -235.21464 0.00018755179 0.00017337961 0.00019116197 0.00019811378 -235.21464 0 2385880 -235.21464 -235.21464 -4.7387459e-08 -6.9806615e-08 3.7775269e-08 -1.1013103e-07 -235.21464 0 Loop time of 0.205571 on 1 procs for 589 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 = -235.213020557 -235.214638574 -235.214638574 Force two-norm initial, final = 0.52246 9.3997e-10 Force max component initial, final = 0.454539 2.63293e-10 Final line search alpha, max atom move = 0.5 1.31647e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13085 | 0.13085 | 0.13085 | 0.0 | 63.65 Neigh | 0.034168 | 0.034168 | 0.034168 | 0.0 | 16.62 Comm | 0.01113 | 0.01113 | 0.01113 | 0.0 | 5.41 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.05 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.25 Other | | 0.0288 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 192 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2385880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2385880 -235.21378 -235.21378 32.38929 19.734889 16.461726 60.971255 -235.21378 0 2385900 -235.21386 -235.21386 -1.9364679 -2.6048734 -2.748061 -0.45646939 -235.21386 0 2386000 -235.21388 -235.21388 0.069680803 0.52682117 -0.20031448 -0.11746428 -235.21388 0 2386100 -235.21388 -235.21388 -0.029993053 -0.032965506 -0.037228496 -0.019785158 -235.21388 0 2386200 -235.21388 -235.21388 0.02900187 0.030524485 0.017616644 0.038864481 -235.21388 0 2386300 -235.21388 -235.21388 0.012653787 0.013613567 0.016060219 0.0082875745 -235.21388 0 2386400 -235.21388 -235.21388 0.0061539167 3.6458607e-05 0.010600971 0.0078243202 -235.21388 0 2386500 -235.21388 -235.21388 0.0021134795 0.0015650289 0.001023188 0.0037522216 -235.21388 0 2386600 -235.21388 -235.21388 -0.000370666 -0.00035747523 -0.00037697851 -0.00037754426 -235.21388 0 2386624 -235.21388 -235.21388 0.00057263955 0.0004148194 0.00039693623 0.00090616303 -235.21388 0 Loop time of 0.242931 on 1 procs for 744 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.213780433 -235.21387792 -235.21387792 Force two-norm initial, final = 0.143364 2.35972e-06 Force max component initial, final = 0.130836 1.9444e-06 Final line search alpha, max atom move = 1 1.9444e-06 Iterations, force evaluations = 744 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18869 | 0.18869 | 0.18869 | 0.0 | 77.67 Neigh | 0.0093198 | 0.0093198 | 0.0093198 | 0.0 | 3.84 Comm | 0.010424 | 0.010424 | 0.010424 | 0.0 | 4.29 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.05 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.25 Other | | 0.03377 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 54 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2386624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2386624 -235.21356 -235.21356 12.880257 7.9141481 6.5729942 24.153629 -235.21356 0 2386700 -235.21357 -235.21357 -0.15287075 -0.21408776 -0.087317666 -0.15720682 -235.21357 0 2386800 -235.21357 -235.21357 0.033206301 -0.019033313 0.03434022 0.084311995 -235.21357 0 2386900 -235.21357 -235.21357 0.011360166 0.0040163912 -0.0025242192 0.032588327 -235.21357 0 2386906 -235.21357 -235.21357 0.017216763 0.018004156 0.013692752 0.019953383 -235.21357 0 Loop time of 0.0772638 on 1 procs for 282 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 = -235.213559237 -235.213574425 -235.213574425 Force two-norm initial, final = 0.0568798 6.51651e-05 Force max component initial, final = 0.0518332 4.28186e-05 Final line search alpha, max atom move = 1 4.28186e-05 Iterations, force evaluations = 282 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0559 | 0.0559 | 0.0559 | 0.0 | 72.35 Neigh | 0.0050964 | 0.0050964 | 0.0050964 | 0.0 | 6.60 Comm | 0.0039732 | 0.0039732 | 0.0039732 | 0.0 | 5.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.06 Modify | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.28 Other | | 0.01203 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2386906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2386906 -235.21374 -235.21374 -6.9378048 -4.2831596 -3.5144978 -13.015757 -235.21374 0 2387000 -235.21374 -235.21374 -0.00074843086 8.9659196e-06 0.0044213264 -0.0066755849 -235.21374 0 2387100 -235.21374 -235.21374 -0.017134733 -0.028813617 -0.0094109263 -0.013179654 -235.21374 0 2387200 -235.21374 -235.21374 -0.040033317 -0.047924602 -0.060334133 -0.011841217 -235.21374 0 2387300 -235.21374 -235.21374 -0.00042186347 0.0023172122 0.0045125845 -0.0080953872 -235.21374 0 2387400 -235.21374 -235.21374 -0.0014777396 -0.0016040562 -0.001256502 -0.0015726604 -235.21374 0 2387417 -235.21374 -235.21374 0.00050472303 0.00038891957 0.00057125876 0.00055399077 -235.21374 0 Loop time of 0.133261 on 1 procs for 511 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 = -235.213735711 -235.21374017 -235.21374017 Force two-norm initial, final = 0.0306462 2.00363e-06 Force max component initial, final = 0.0279321 1.22591e-06 Final line search alpha, max atom move = 1 1.22591e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10214 | 0.10214 | 0.10214 | 0.0 | 76.64 Neigh | 0.0030978 | 0.0030978 | 0.0030978 | 0.0 | 2.32 Comm | 0.0063462 | 0.0063462 | 0.0063462 | 0.0 | 4.76 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.06 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.29 Other | | 0.02121 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2387417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2387417 -235.2143 -235.2143 -25.936246 -16.16526 -12.905003 -48.738475 -235.2143 0 2387500 -235.21437 -235.21437 0.89800445 1.1414028 1.1549225 0.397688 -235.21437 0 2387600 -235.21437 -235.21437 0.017534441 0.095666628 -0.031993044 -0.011070261 -235.21437 0 2387700 -235.21437 -235.21437 -0.031372522 0.0018994477 -0.053098783 -0.042918231 -235.21437 0 2387800 -235.21437 -235.21437 0.032836637 0.056281886 0.0018948322 0.040333193 -235.21437 0 2387822 -235.21437 -235.21437 0.00076590934 0.0014126165 0.0070840943 -0.0061989828 -235.21437 0 Loop time of 0.115229 on 1 procs for 405 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.214304567 -235.214368635 -235.214368635 Force two-norm initial, final = 0.114693 2.1736e-05 Force max component initial, final = 0.104593 1.52015e-05 Final line search alpha, max atom move = 1 1.52015e-05 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079355 | 0.079355 | 0.079355 | 0.0 | 68.87 Neigh | 0.013325 | 0.013325 | 0.013325 | 0.0 | 11.56 Comm | 0.0059347 | 0.0059347 | 0.0059347 | 0.0 | 5.15 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.05 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.25 Other | | 0.01627 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 72 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2387822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2387822 -235.21573 -235.21573 -63.059739 -51.209252 -22.706675 -115.26329 -235.21573 0 2387900 -235.2161 -235.2161 -8.9312569 -7.8038055 -7.68989 -11.300075 -235.2161 0 2388000 -235.21617 -235.21617 -1.8106408 -5.0083732 -5.2530833 4.8295342 -235.21617 0 2388100 -235.21619 -235.21619 2.4317839 3.6921215 3.7847482 -0.181518 -235.21619 0 2388200 -235.21624 -235.21624 -6.9860626 -3.5345709 -3.2400277 -14.183589 -235.21624 0 2388300 -235.21625 -235.21625 -0.19650629 -0.37794907 -0.21922454 0.0076547349 -235.21625 0 2388400 -235.21625 -235.21625 0.058723947 0.087128865 0.035536201 0.053506776 -235.21625 0 2388457 -235.21626 -235.21626 0.021283522 0.019197338 0.019775454 0.024877775 -235.21626 0 Loop time of 0.330458 on 1 procs for 635 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.215725667 -235.21625512 -235.21625512 Force two-norm initial, final = 0.278225 9.232e-05 Force max component initial, final = 0.247345 5.33898e-05 Final line search alpha, max atom move = 1 5.33898e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13717 | 0.13717 | 0.13717 | 0.0 | 41.51 Neigh | 0.14238 | 0.14238 | 0.14238 | 0.0 | 43.09 Comm | 0.021383 | 0.021383 | 0.021383 | 0.0 | 6.47 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.15 Other | | 0.02894 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 756 Dangerous builds = 704 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2388457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2388457 -235.22626 -235.22626 -146.37672 -134.25444 -38.901134 -265.97459 -235.22626 0 2388500 -235.22934 -235.22934 12.209179 13.011977 12.809483 10.806077 -235.22934 0 2388600 -235.22974 -235.22974 1.9119829 2.6824821 2.6833116 0.3701551 -235.22974 0 2388700 -235.22978 -235.22978 -11.037938 -12.222142 -12.056817 -8.8348552 -235.22978 0 2388800 -235.22979 -235.22979 -3.1862187 -3.6323569 -3.3444622 -2.5818369 -235.22979 0 2388900 -235.22979 -235.22979 0.46599533 0.6599502 0.26454139 0.47349441 -235.22979 0 2389000 -235.2298 -235.2298 0.0011812469 0.0067404421 0.001924838 -0.0051215393 -235.2298 0 2389100 -235.2298 -235.2298 0.0029278802 0.011668394 0.012232435 -0.015117189 -235.2298 0 2389200 -235.2298 -235.2298 0.0001462192 0.00043598631 0.0005341222 -0.00053145093 -235.2298 0 2389207 -235.2298 -235.2298 -0.0012994027 -0.0038184709 -0.00070682953 0.00062709222 -235.2298 0 Loop time of 0.271441 on 1 procs for 750 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 = -235.226264389 -235.229795173 -235.229795173 Force two-norm initial, final = 0.653723 8.53736e-06 Force max component initial, final = 0.570682 8.19302e-06 Final line search alpha, max atom move = 1 8.19302e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15674 | 0.15674 | 0.15674 | 0.0 | 57.74 Neigh | 0.064292 | 0.064292 | 0.064292 | 0.0 | 23.69 Comm | 0.015491 | 0.015491 | 0.015491 | 0.0 | 5.71 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.04 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.23 Other | | 0.03419 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 324 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2389207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2389207 -235.25466 -235.25466 -143.95667 -101.35776 -58.4365 -272.07575 -235.25466 0 2389300 -235.25731 -235.25731 0.6517502 2.008401 1.8269357 -1.8800861 -235.25731 0 2389400 -235.25739 -235.25739 0.95670206 -1.6464955 1.6486716 2.8679301 -235.25739 0 2389500 -235.2574 -235.2574 1.0143308 1.0996322 1.2634371 0.6799232 -235.2574 0 2389600 -235.25741 -235.25741 0.86497546 1.1672674 0.73299742 0.69466158 -235.25741 0 2389700 -235.25741 -235.25741 -0.097797741 -0.12965063 -0.10734263 -0.056399964 -235.25741 0 2389800 -235.25741 -235.25741 -0.028329658 -0.017652477 -0.00057947554 -0.066757023 -235.25741 0 2389900 -235.25741 -235.25741 -0.022149907 -0.048080142 -0.015477441 -0.0028921384 -235.25741 0 2390000 -235.25741 -235.25741 -0.013089762 -0.0076856709 -0.020605345 -0.010978269 -235.25741 0 2390100 -235.25741 -235.25741 -0.018321428 -0.030048993 -0.010540464 -0.014374829 -235.25741 0 2390200 -235.25741 -235.25741 -0.0029910914 -0.0031903735 -0.0026749519 -0.0031079489 -235.25741 0 2390281 -235.25741 -235.25741 -0.0015503073 -0.0011631405 -0.0014994385 -0.0019883428 -235.25741 0 Loop time of 0.345374 on 1 procs for 1074 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 = -235.254655093 -235.257405421 -235.257405421 Force two-norm initial, final = 0.64386 8.48818e-06 Force max component initial, final = 0.583566 4.26529e-06 Final line search alpha, max atom move = 1 4.26529e-06 Iterations, force evaluations = 1074 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22677 | 0.22677 | 0.22677 | 0.0 | 65.66 Neigh | 0.05076 | 0.05076 | 0.05076 | 0.0 | 14.70 Comm | 0.018488 | 0.018488 | 0.018488 | 0.0 | 5.35 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.04 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.24 Other | | 0.04838 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 260 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2390281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2390281 -235.28701 -235.28701 -105.03874 -43.15457 -63.851869 -208.10979 -235.28701 0 2390300 -235.28739 -235.28739 13.120596 24.602634 24.403117 -9.6439637 -235.28739 0 2390400 -235.28819 -235.28819 -13.183296 -11.600487 -11.034152 -16.915248 -235.28819 0 2390500 -235.28822 -235.28822 -0.12837548 -0.22727887 -0.22015578 0.062308201 -235.28822 0 2390600 -235.28823 -235.28823 0.1487753 -1.8101269 2.1811853 0.075267499 -235.28823 0 2390700 -235.28823 -235.28823 0.021165434 0.024861474 0.0035726427 0.035062186 -235.28823 0 2390800 -235.28823 -235.28823 -0.019694648 -0.046874969 0.0063100676 -0.018519042 -235.28823 0 2390900 -235.28823 -235.28823 -0.0090918503 -0.019490337 -0.0094861175 0.0017009034 -235.28823 0 2391000 -235.28823 -235.28823 0.16838601 0.1462006 0.22612681 0.13283064 -235.28823 0 2391100 -235.28823 -235.28823 0.035380208 0.036917853 0.075304818 -0.0060820471 -235.28823 0 2391200 -235.28823 -235.28823 0.001279317 0.00060555242 0.0035672103 -0.00033481177 -235.28823 0 2391300 -235.28823 -235.28823 0.00032629551 0.00022272744 0.00090892675 -0.00015276766 -235.28823 0 2391344 -235.28823 -235.28823 -1.2066582e-06 -3.9767257e-06 -6.166642e-07 9.7341535e-07 -235.28823 0 Loop time of 0.375886 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.28701327 -235.28823081 -235.28823081 Force two-norm initial, final = 0.48105 3.01132e-07 Force max component initial, final = 0.446233 8.42543e-08 Final line search alpha, max atom move = 0.5 4.21271e-08 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24097 | 0.24097 | 0.24097 | 0.0 | 64.11 Neigh | 0.062369 | 0.062369 | 0.062369 | 0.0 | 16.59 Comm | 0.020164 | 0.020164 | 0.020164 | 0.0 | 5.36 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.05 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.24 Other | | 0.05132 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 310 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2391344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2391344 -235.3126 -235.3126 -107.39118 -50.750209 -83.284518 -188.13882 -235.3126 0 2391400 -235.31306 -235.31306 6.7074094 12.22601 13.038155 -5.1419361 -235.31306 0 2391500 -235.31324 -235.31324 -5.8831839 -4.7533743 -4.5064645 -8.389713 -235.31324 0 2391600 -235.31331 -235.31331 -1.1975734 -3.7081182 -4.2000856 4.3154836 -235.31331 0 2391700 -235.31342 -235.31342 -0.49195056 -1.0892563 -1.1549984 0.76840302 -235.31342 0 2391800 -235.31344 -235.31344 -0.6605569 0.58404836 -1.7091233 -0.85659576 -235.31344 0 2391900 -235.31344 -235.31344 -0.083749906 -0.07398217 -0.088510384 -0.088757166 -235.31344 0 2392000 -235.31344 -235.31344 -0.059693152 0.0025533684 -0.059474195 -0.12215863 -235.31344 0 2392100 -235.31344 -235.31344 -0.035582438 -0.040992927 -0.022503436 -0.043250952 -235.31344 0 2392200 -235.31344 -235.31344 0.031068807 0.029004747 0.020422747 0.043778929 -235.31344 0 2392300 -235.31344 -235.31344 0.016431019 0.019386013 0.020780298 0.0091267464 -235.31344 0 2392400 -235.31344 -235.31344 -0.022073217 -0.011703097 -0.01991511 -0.034601444 -235.31344 0 2392463 -235.31344 -235.31344 -2.0580917e-05 -6.1310015e-05 -9.5333532e-05 9.4900797e-05 -235.31344 0 Loop time of 0.462088 on 1 procs for 1119 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.312603605 -235.313437456 -235.313437456 Force two-norm initial, final = 0.457425 7.99851e-07 Force max component initial, final = 0.40333 2.04368e-07 Final line search alpha, max atom move = 1 2.04368e-07 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25392 | 0.25392 | 0.25392 | 0.0 | 54.95 Neigh | 0.12564 | 0.12564 | 0.12564 | 0.0 | 27.19 Comm | 0.027217 | 0.027217 | 0.027217 | 0.0 | 5.89 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.04 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.21 Other | | 0.05417 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 652 Dangerous builds = 612 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2392463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2392463 -235.32881 -235.32881 -122.2362 -76.867854 -94.531864 -195.30887 -235.32881 0 2392500 -235.32944 -235.32944 -5.3227603 -9.4919782 -10.971435 4.4951321 -235.32944 0 2392600 -235.3295 -235.3295 3.2725714 5.2571765 5.8861537 -1.3256159 -235.3295 0 2392700 -235.32953 -235.32953 -6.5750049 -5.9550099 -5.6840231 -8.0859817 -235.32953 0 2392800 -235.32956 -235.32956 -2.1179319 -4.2634081 -5.0011684 2.9107809 -235.32956 0 2392900 -235.32969 -235.32969 0.20147635 -0.24450871 -0.4037898 1.2527275 -235.32969 0 2393000 -235.3297 -235.3297 -0.10903328 -0.12060113 0.064815288 -0.27131399 -235.3297 0 2393100 -235.3297 -235.3297 -0.1495362 -0.27405533 0.10533084 -0.27988411 -235.3297 0 2393200 -235.32971 -235.32971 0.2868894 -0.10323177 0.63704464 0.32685534 -235.32971 0 2393300 -235.32971 -235.32971 0.16883586 0.35192168 0.096595976 0.05798992 -235.32971 0 2393400 -235.32971 -235.32971 0.016761718 0.016860202 0.026737561 0.0066873897 -235.32971 0 2393500 -235.32971 -235.32971 0.018503308 0.0069780235 0.016599017 0.031932883 -235.32971 0 2393548 -235.32971 -235.32971 -0.00038729151 3.5088146e-05 0.0041730536 -0.0053700163 -235.32971 0 Loop time of 0.476023 on 1 procs for 1085 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328806703 -235.329705571 -235.329705571 Force two-norm initial, final = 0.49588 1.47903e-05 Force max component initial, final = 0.418616 1.15105e-05 Final line search alpha, max atom move = 1 1.15105e-05 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25406 | 0.25406 | 0.25406 | 0.0 | 53.37 Neigh | 0.13867 | 0.13867 | 0.13867 | 0.0 | 29.13 Comm | 0.027953 | 0.027953 | 0.027953 | 0.0 | 5.87 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.06 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.19 Other | | 0.05415 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 730 Dangerous builds = 644 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2393548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2393548 -235.33705 -235.33705 -141.31505 -108.40688 -94.703146 -220.83514 -235.33705 0 2393600 -235.33816 -235.33816 8.2854311 5.4266866 4.1535472 15.276059 -235.33816 0 2393700 -235.33823 -235.33823 -9.603997 -11.564722 -12.303475 -4.9437944 -235.33823 0 2393800 -235.33827 -235.33827 -4.0211345 -1.9024228 -0.97299669 -9.1879841 -235.33827 0 2393900 -235.3383 -235.3383 5.6566777 5.3465957 5.1496854 6.473752 -235.3383 0 2394000 -235.33833 -235.33833 -5.7164862 -6.829383 -7.2637402 -3.0563355 -235.33833 0 2394100 -235.33835 -235.33835 -2.6649936 -1.1511407 -0.47480437 -6.3690356 -235.33835 0 2394200 -235.33836 -235.33836 3.0773315 1.9939743 1.4850929 5.7529272 -235.33836 0 2394300 -235.33849 -235.33849 -1.5474221 -3.127136 -3.6043206 2.0891903 -235.33849 0 2394400 -235.33853 -235.33853 -0.84036089 -0.22853411 -1.2706062 -1.0219423 -235.33853 0 2394500 -235.33853 -235.33853 -0.24210142 -0.21503479 -0.29466222 -0.21660724 -235.33853 0 2394600 -235.33853 -235.33853 -0.1534308 -0.24751829 -0.038408193 -0.17436592 -235.33853 0 2394700 -235.33853 -235.33853 -0.061815834 -0.10807395 -0.0083449569 -0.069028599 -235.33853 0 2394800 -235.33853 -235.33853 -0.0068961154 -0.010411497 -0.017015004 0.0067381546 -235.33853 0 2394900 -235.33853 -235.33853 -0.00052043133 -1.8745429e-05 -0.00096939966 -0.00057314891 -235.33853 0 2394962 -235.33853 -235.33853 -5.3452144e-05 -2.4178469e-06 -3.3295142e-06 -0.00015460907 -235.33853 0 Loop time of 0.695061 on 1 procs for 1414 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 = -235.337052944 -235.338529125 -235.338529125 Force two-norm initial, final = 0.567913 8.57092e-07 Force max component initial, final = 0.47321 3.31318e-07 Final line search alpha, max atom move = 0.5 1.65659e-07 Iterations, force evaluations = 1414 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32564 | 0.32564 | 0.32564 | 0.0 | 46.85 Neigh | 0.25542 | 0.25542 | 0.25542 | 0.0 | 36.75 Comm | 0.043559 | 0.043559 | 0.043559 | 0.0 | 6.27 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.03 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.18 Other | | 0.06899 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1310 Dangerous builds = 1172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2394962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2394962 -235.34165 -235.34165 -154.50812 -123.58472 -94.119443 -245.82021 -235.34165 0 2395000 -235.34334 -235.34334 7.2542238 11.964551 12.678987 -2.8808661 -235.34334 0 2395100 -235.34354 -235.34354 -15.06453 -13.634813 -12.893172 -18.665604 -235.34354 0 2395200 -235.34367 -235.34367 -5.2828332 -9.8907979 -12.127825 6.1701232 -235.34367 0 2395300 -235.34376 -235.34376 4.0937439 6.4263444 7.5249161 -1.6700289 -235.34376 0 2395400 -235.34382 -235.34382 -8.8401548 -8.0524867 -7.6048759 -10.863102 -235.34382 0 2395500 -235.34387 -235.34387 -3.4937312 -6.3905476 -7.8787738 3.7881278 -235.34387 0 2395600 -235.34391 -235.34391 2.752201 4.2390747 4.9811854 -0.96365723 -235.34391 0 2395700 -235.34409 -235.34409 -6.552582 -3.9029919 -2.4076453 -13.347109 -235.34409 0 2395800 -235.34419 -235.34419 6.3450414 3.4503071 -1.1326648 16.717482 -235.34419 0 2395900 -235.34422 -235.34422 -6.7264172 -5.7608582 -4.5617941 -9.8565992 -235.34422 0 2396000 -235.34423 -235.34423 -0.17052169 -0.12743288 -0.25681536 -0.12731683 -235.34423 0 2396100 -235.34423 -235.34423 -0.079573642 -0.037782621 -0.053865471 -0.14707284 -235.34423 0 2396200 -235.34423 -235.34423 -0.02933956 -0.038027025 -0.014847329 -0.035144327 -235.34423 0 2396300 -235.34423 -235.34423 -0.052375022 -0.11198964 -0.045286885 0.00015145511 -235.34423 0 2396400 -235.34423 -235.34423 0.011503564 0.014784993 0.0096576791 0.010068018 -235.34423 0 2396493 -235.34423 -235.34423 -9.4265354e-05 -0.00010323579 -0.00010111035 -7.8449926e-05 -235.34423 0 Loop time of 0.756134 on 1 procs for 1531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.341645024 -235.344232549 -235.344232549 Force two-norm initial, final = 0.627169 3.5462e-07 Force max component initial, final = 0.526574 2.21012e-07 Final line search alpha, max atom move = 1 2.21012e-07 Iterations, force evaluations = 1531 3059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35073 | 0.35073 | 0.35073 | 0.0 | 46.38 Neigh | 0.28195 | 0.28195 | 0.28195 | 0.0 | 37.29 Comm | 0.04727 | 0.04727 | 0.04727 | 0.0 | 6.25 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.03 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.17 Other | | 0.07468 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1448 Dangerous builds = 1282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2396493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2396493 -235.34623 -235.34623 -117.82515 -89.681517 -70.108531 -193.68539 -235.34623 0 2396500 -235.34638 -235.34638 31.59873 44.961517 52.724459 -2.889787 -235.34638 0 2396600 -235.34739 -235.34739 -5.2528953 -2.7741001 -1.019843 -11.964743 -235.34739 0 2396700 -235.34745 -235.34745 4.9075462 2.8803233 1.3611358 10.481179 -235.34745 0 2396800 -235.34748 -235.34748 -7.4500646 -8.7789301 -9.7521771 -3.8190867 -235.34748 0 2396900 -235.34751 -235.34751 -3.073983 -1.6048857 -0.50758001 -7.1094833 -235.34751 0 2397000 -235.34753 -235.34753 3.5547982 2.4594175 1.6086758 6.5963012 -235.34753 0 2397100 -235.34755 -235.34755 -4.7840401 -5.5510775 -6.1262974 -2.6747452 -235.34755 0 2397200 -235.34756 -235.34756 -2.0164176 -0.90291365 -0.050805658 -5.0955336 -235.34756 0 2397300 -235.34757 -235.34757 2.7116122 1.867197 1.2026428 5.0649969 -235.34757 0 2397400 -235.34758 -235.34758 -3.4002989 -4.0122644 -4.478222 -1.7104103 -235.34758 0 2397500 -235.34759 -235.34759 -1.296143 -0.39151298 0.30960314 -3.806519 -235.34759 0 2397600 -235.3476 -235.3476 2.6973849 2.0359591 1.508823 4.5473727 -235.3476 0 2397700 -235.3476 -235.3476 -2.3614712 -2.8709746 -3.2636326 -0.94980654 -235.3476 0 2397800 -235.34761 -235.34761 -0.79607336 0.11563561 0.82825431 -3.33211 -235.34761 0 2397900 -235.34762 -235.34762 0.78054465 0.33404503 -0.021336144 2.0289251 -235.34762 0 2398000 -235.34771 -235.34771 -0.54433673 -1.2555363 -0.62996847 0.2524946 -235.34771 0 2398100 -235.34771 -235.34771 0.23250612 0.29539104 0.23176702 0.17036031 -235.34771 0 2398200 -235.34771 -235.34771 0.21918615 0.21833318 0.31752411 0.12170117 -235.34771 0 2398300 -235.34771 -235.34771 -0.014353793 -0.0092025597 -0.0080777726 -0.025781047 -235.34771 0 2398400 -235.34771 -235.34771 -0.0011082697 -0.00050313343 -0.00014657972 -0.0026750961 -235.34771 0 2398497 -235.34771 -235.34771 -8.3985363e-05 -9.7231373e-05 -0.00013326935 -2.1455372e-05 -235.34771 0 Loop time of 1.11402 on 1 procs for 2004 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 = -235.34623455 -235.347710021 -235.347710021 Force two-norm initial, final = 0.484567 3.73765e-07 Force max component initial, final = 0.414715 2.85279e-07 Final line search alpha, max atom move = 1 2.85279e-07 Iterations, force evaluations = 2004 4007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46491 | 0.46491 | 0.46491 | 0.0 | 41.73 Neigh | 0.47475 | 0.47475 | 0.47475 | 0.0 | 42.62 Comm | 0.072296 | 0.072296 | 0.072296 | 0.0 | 6.49 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.03 Modify | 0.001642 | 0.001642 | 0.001642 | 0.0 | 0.15 Other | | 0.1001 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2404 Dangerous builds = 2152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2398497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2398497 -235.34252 -235.34252 -23.088321 -27.473059 -15.744437 -26.047466 -235.34252 0 2398500 -235.34252 -235.34252 -11.869311 -8.3649812 -19.556579 -7.6863735 -235.34252 0 2398600 -235.34256 -235.34256 -2.5564502 -1.3209411 -0.31105803 -6.0373515 -235.34256 0 2398700 -235.34257 -235.34257 1.7164647 1.2029227 0.81729705 3.1291744 -235.34257 0 2398800 -235.34257 -235.34257 -1.4226045 -0.88419005 -1.8124993 -1.5711242 -235.34257 0 2398900 -235.34257 -235.34257 -0.0035159272 0.0068925445 0.007244462 -0.024684788 -235.34257 0 2399000 -235.34257 -235.34257 -0.00051113699 -0.00081210888 -0.0018502364 0.0011289343 -235.34257 0 2399074 -235.34257 -235.34257 -0.00034336727 -0.00031214434 -0.0016694214 0.00095146394 -235.34257 0 Loop time of 0.229643 on 1 procs for 577 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 = -235.342519512 -235.342574885 -235.342574885 Force two-norm initial, final = 0.0892828 4.73664e-06 Force max component initial, final = 0.0588065 3.57311e-06 Final line search alpha, max atom move = 1 3.57311e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12398 | 0.12398 | 0.12398 | 0.0 | 53.99 Neigh | 0.06582 | 0.06582 | 0.06582 | 0.0 | 28.66 Comm | 0.013381 | 0.013381 | 0.013381 | 0.0 | 5.83 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.04 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.19 Other | | 0.02592 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 352 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2399074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2399074 -235.32965 -235.32965 103.61453 55.28677 77.797897 177.75891 -235.32965 0 2399100 -235.33118 -235.33118 -31.129222 -35.751916 -38.489404 -19.146345 -235.33118 0 2399200 -235.33136 -235.33136 -6.2389365 -2.9279242 -1.0418043 -14.747081 -235.33136 0 2399300 -235.33146 -235.33146 6.2335044 3.1081656 1.4388707 14.153477 -235.33146 0 2399400 -235.33153 -235.33153 -9.9667271 -11.838771 -12.863987 -5.197423 -235.33153 0 2399500 -235.33158 -235.33158 -3.6614151 -1.7193012 -0.70129218 -8.5636519 -235.33158 0 2399600 -235.33161 -235.33161 3.8819789 1.9808887 1.0133542 8.6516938 -235.33161 0 2399700 -235.33164 -235.33164 -6.3172658 -7.4746848 -8.0875149 -3.3895976 -235.33164 0 2399800 -235.33167 -235.33167 -5.982146 -5.171193 -4.775302 -7.9999429 -235.33167 0 2399900 -235.33169 -235.33169 -1.9461426 -3.5817742 -4.4119834 2.1553299 -235.33169 0 2400000 -235.3317 -235.3317 2.2089475 3.1304397 3.6044349 -0.10803196 -235.3317 0 2400100 -235.33171 -235.33171 -3.7417066 -3.2952969 -3.0827948 -4.8470279 -235.33171 0 2400200 -235.33186 -235.33186 -0.37125453 -0.21962815 -0.39205075 -0.5020847 -235.33186 0 2400300 -235.33187 -235.33187 0.061394161 -0.24972533 0.16913484 0.26477297 -235.33187 0 2400400 -235.33187 -235.33187 -0.046960081 -0.052568195 0.070871603 -0.15918365 -235.33187 0 2400500 -235.33187 -235.33187 0.0020409281 0.027712106 0.0019118789 -0.0235012 -235.33187 0 2400600 -235.33187 -235.33187 0.013253904 0.0058343957 0.011929786 0.021997532 -235.33187 0 2400659 -235.33187 -235.33187 -0.0048162225 -0.003712177 -0.0046826781 -0.0060538124 -235.33187 0 Loop time of 0.851332 on 1 procs for 1585 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 = -235.329649409 -235.331873473 -235.331873473 Force two-norm initial, final = 0.43916 1.96226e-05 Force max component initial, final = 0.380486 1.29572e-05 Final line search alpha, max atom move = 1 1.29572e-05 Iterations, force evaluations = 1585 3169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35576 | 0.35576 | 0.35576 | 0.0 | 41.79 Neigh | 0.36311 | 0.36311 | 0.36311 | 0.0 | 42.65 Comm | 0.05454 | 0.05454 | 0.05454 | 0.0 | 6.41 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.03 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.15 Other | | 0.07638 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1844 Dangerous builds = 1646 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2400659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2400659 -235.31956 -235.31956 173.77423 104.2944 119.22924 297.79906 -235.31956 0 2400700 -235.32319 -235.32319 -5.1626161 -10.525814 -9.5896268 4.627592 -235.32319 0 2400800 -235.32323 -235.32323 3.0755711 4.8950849 5.2728155 -0.94118709 -235.32323 0 2400900 -235.32327 -235.32327 -6.9348352 -6.3227314 -6.1931632 -8.2886111 -235.32327 0 2401000 -235.3233 -235.3233 -2.8043223 -5.5194826 -6.0694422 3.1759578 -235.3233 0 2401100 -235.32332 -235.32332 2.4168965 3.9180347 4.2220808 -0.88942583 -235.32332 0 2401200 -235.32335 -235.32335 -5.3765828 -4.8215695 -4.7078334 -6.6003454 -235.32335 0 2401300 -235.32337 -235.32337 -2.0457626 -4.1236302 -4.5357264 2.5220689 -235.32337 0 2401400 -235.32338 -235.32338 2.2719938 3.5259254 3.7748806 -0.48482472 -235.32338 0 2401500 -235.3234 -235.3234 -4.4533437 -3.9211694 -3.8147903 -5.6240715 -235.3234 0 2401600 -235.32341 -235.32341 -1.8823427 -3.677779 -4.0283881 2.059139 -235.32341 0 2401700 -235.32342 -235.32342 2.2738269 3.2858831 3.483841 0.051756808 -235.32342 0 2401800 -235.32344 -235.32344 -3.7214379 -3.2163739 -3.1172133 -4.8307267 -235.32344 0 2401900 -235.32345 -235.32345 -1.6222549 -3.2135331 -3.5207065 1.8674749 -235.32345 0 2402000 -235.32346 -235.32346 2.366065 3.2032017 3.3651094 0.52988393 -235.32346 0 2402100 -235.32347 -235.32347 -3.0203904 -2.5300815 -2.4351224 -4.0959671 -235.32347 0 2402200 -235.32347 -235.32347 -1.3686843 -2.7895684 -3.0614019 1.7449176 -235.32347 0 2402300 -235.32348 -235.32348 2.5958322 3.2934287 3.4271727 1.0668954 -235.32348 0 2402400 -235.32349 -235.32349 -2.7358194 -2.175543 -2.0682281 -3.9636871 -235.32349 0 2402500 -235.3235 -235.3235 -1.3058975 -2.5645418 -2.8035705 1.4504198 -235.3235 0 2402600 -235.3235 -235.3235 2.8394398 3.3867498 3.4914228 1.6401468 -235.3235 0 2402700 -235.32351 -235.32351 -2.6479062 -1.9853905 -1.8585018 -4.0998263 -235.32351 0 2402800 -235.32365 -235.32365 1.7898434 1.8369724 2.1800262 1.3525315 -235.32365 0 2402900 -235.32365 -235.32365 -0.14921506 -0.091906261 -0.092519019 -0.2632199 -235.32365 0 2403000 -235.32365 -235.32365 0.076295482 0.076691211 -0.10361743 0.25581267 -235.32365 0 2403100 -235.32366 -235.32366 0.0001152985 -0.0015465476 -0.02078706 0.022679503 -235.32366 0 2403200 -235.32366 -235.32366 -0.0010422827 -0.0013501018 -0.0027704215 0.0009936752 -235.32366 0 2403300 -235.32366 -235.32366 -0.008044671 -0.0038155196 -0.010458622 -0.009859871 -235.32366 0 2403317 -235.32366 -235.32366 0.0031836536 0.0045322483 2.6565597e-05 0.0049921469 -235.32366 0 Loop time of 1.54381 on 1 procs for 2658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.319561234 -235.323655191 -235.323655191 Force two-norm initial, final = 0.730199 1.68248e-05 Force max component initial, final = 0.637661 1.06871e-05 Final line search alpha, max atom move = 1 1.06871e-05 Iterations, force evaluations = 2658 5316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62379 | 0.62379 | 0.62379 | 0.0 | 40.41 Neigh | 0.68305 | 0.68305 | 0.68305 | 0.0 | 44.24 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 6.52 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.03 Modify | 0.0023947 | 0.0023947 | 0.0023947 | 0.0 | 0.16 Other | | 0.1335 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3520 Dangerous builds = 3155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2403317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2403317 -235.31239 -235.31239 167.05544 112.09373 109.73438 279.33821 -235.31239 0 2403400 -235.31463 -235.31463 -5.0318746 -1.9566497 -1.4980122 -11.640962 -235.31463 0 2403500 -235.31467 -235.31467 4.8046437 2.616694 2.2739559 9.5232813 -235.31467 0 2403600 -235.3147 -235.3147 -6.7686523 -8.2970288 -8.4862356 -3.5226925 -235.3147 0 2403700 -235.31473 -235.31473 -3.0923217 -1.1811873 -0.88919208 -7.2065855 -235.31473 0 2403800 -235.31475 -235.31475 3.5242704 2.1059009 1.8876724 6.5792377 -235.31475 0 2403900 -235.31477 -235.31477 -4.9307597 -5.9824338 -6.1068524 -2.7029927 -235.31477 0 2404000 -235.31478 -235.31478 -2.0929945 -0.57888191 -0.3529259 -5.3471756 -235.31478 0 2404100 -235.31479 -235.31479 2.833604 1.6244068 1.4391536 5.4372515 -235.31479 0 2404200 -235.31481 -235.31481 -3.8435866 -4.7069303 -4.8097757 -2.0140539 -235.31481 0 2404300 -235.31482 -235.31482 -1.4689841 -0.20650189 -0.018939017 -4.1815113 -235.31482 0 2404400 -235.31482 -235.31482 2.7408821 1.7633941 1.6138329 4.8454193 -235.31482 0 2404500 -235.31483 -235.31483 -2.8694173 -3.6377717 -3.7305848 -1.2398954 -235.31483 0 2404600 -235.31484 -235.31484 -1.0297892 0.1672992 0.34062229 -3.5972891 -235.31484 0 2404700 -235.31485 -235.31485 2.33506 1.4356993 1.3004963 4.2689843 -235.31485 0 2404800 -235.31485 -235.31485 -2.1242571 -2.7540239 -2.830242 -0.7885053 -235.31485 0 2404900 -235.31493 -235.31493 13.453258 7.5152248 6.5624716 26.282078 -235.31493 0 2405000 -235.31498 -235.31498 0.040992628 -0.058928468 0.024601815 0.15730454 -235.31498 0 2405100 -235.31498 -235.31498 0.094828798 -0.0034886733 0.25610448 0.031870587 -235.31498 0 2405200 -235.31498 -235.31498 0.06998301 0.025833072 0.013052489 0.17106347 -235.31498 0 2405300 -235.31498 -235.31498 0.025153704 0.011195012 0.0102473 0.0540188 -235.31498 0 2405400 -235.31498 -235.31498 0.038112224 -0.0059222886 0.078944047 0.041314914 -235.31498 0 2405500 -235.31498 -235.31498 -0.012436144 -0.023025278 0.062724971 -0.077008126 -235.31498 0 2405600 -235.31498 -235.31498 -0.0056929742 -0.001529773 -0.014178812 -0.0013703376 -235.31498 0 2405700 -235.31498 -235.31498 -0.0013439912 -0.00038979126 -0.0015197186 -0.0021224637 -235.31498 0 2405799 -235.31498 -235.31498 -4.7974333e-05 -6.7777088e-05 -3.7464369e-05 -3.8681541e-05 -235.31498 0 Loop time of 1.2177 on 1 procs for 2482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.312392113 -235.314977365 -235.314977365 Force two-norm initial, final = 0.691862 1.33384e-06 Force max component initial, final = 0.59841 4.80294e-07 Final line search alpha, max atom move = 0.5 2.40147e-07 Iterations, force evaluations = 2482 4963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54078 | 0.54078 | 0.54078 | 0.0 | 44.41 Neigh | 0.48367 | 0.48367 | 0.48367 | 0.0 | 39.72 Comm | 0.076995 | 0.076995 | 0.076995 | 0.0 | 6.32 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.03 Modify | 0.0020044 | 0.0020044 | 0.0020044 | 0.0 | 0.16 Other | | 0.1139 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2638 Dangerous builds = 2373 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2405799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2405799 -235.30049 -235.30049 155.90389 106.61888 113.9202 247.17258 -235.30049 0 2405800 -235.30058 -235.30058 -19.186953 -62.599845 -54.728969 59.767954 -235.30058 0 2405900 -235.30182 -235.30182 -4.7520308 -5.8911138 -5.9374899 -2.4274887 -235.30182 0 2406000 -235.30183 -235.30183 -1.2122792 0.030819695 0.16401315 -3.8316705 -235.30183 0 2406100 -235.30184 -235.30184 2.2828425 1.3547141 1.2539065 4.239907 -235.30184 0 2406200 -235.30189 -235.30189 -2.5777386 -2.022393 -1.9657677 -3.7450551 -235.30189 0 2406300 -235.30193 -235.30193 -7.8819887 -9.3326646 -9.0035138 -5.3097877 -235.30193 0 2406400 -235.30194 -235.30194 -0.97111145 -0.85683886 -0.60641611 -1.4500794 -235.30194 0 2406500 -235.30194 -235.30194 -0.041727352 -0.24273178 0.042649689 0.074900032 -235.30194 0 2406600 -235.30194 -235.30194 -0.0040347462 -0.03111934 0.017726514 0.0012885882 -235.30194 0 2406700 -235.30194 -235.30194 0.00077631588 0.00077718795 0.00048388676 0.0010678729 -235.30194 0 2406715 -235.30194 -235.30194 -0.002157658 -0.0017641174 -0.0022753193 -0.0024335374 -235.30194 0 Loop time of 0.417504 on 1 procs for 916 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 = -235.300488717 -235.301942401 -235.301942401 Force two-norm initial, final = 0.629899 8.25387e-06 Force max component initial, final = 0.5297 5.21483e-06 Final line search alpha, max atom move = 1 5.21483e-06 Iterations, force evaluations = 916 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20688 | 0.20688 | 0.20688 | 0.0 | 49.55 Neigh | 0.14083 | 0.14083 | 0.14083 | 0.0 | 33.73 Comm | 0.025277 | 0.025277 | 0.025277 | 0.0 | 6.05 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.04 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.18 Other | | 0.04362 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 752 Dangerous builds = 657 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2406715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2406715 -235.28039 -235.28039 142.99596 92.531976 110.46298 225.99291 -235.28039 0 2406800 -235.28119 -235.28119 -3.8096584 -8.0509463 -8.0809572 4.7029284 -235.28119 0 2406900 -235.28123 -235.28123 2.9437843 5.0102852 5.0181854 -1.1971178 -235.28123 0 2407000 -235.28126 -235.28126 -5.855687 -5.2763283 -5.187726 -7.1030068 -235.28126 0 2407100 -235.28137 -235.28137 -10.405349 -8.601566 -8.3879873 -14.226492 -235.28137 0 2407200 -235.28142 -235.28142 -1.7525621 -1.2791893 -2.2297159 -1.7487811 -235.28142 0 2407300 -235.28142 -235.28142 -0.46101824 -0.49173876 -0.64293572 -0.24838025 -235.28142 0 2407400 -235.28142 -235.28142 0.056813703 0.050036149 0.058989149 0.06141581 -235.28142 0 2407500 -235.28142 -235.28142 -0.00010930269 -0.0032108243 0.00059788399 0.0022850323 -235.28142 0 2407583 -235.28142 -235.28142 0.00014159094 -0.00031791063 -0.00035733677 0.0011000202 -235.28142 0 Loop time of 0.398887 on 1 procs for 868 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 = -235.28038938 -235.281421707 -235.281421707 Force two-norm initial, final = 0.577209 2.85055e-06 Force max component initial, final = 0.484456 2.35798e-06 Final line search alpha, max atom move = 1 2.35798e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19001 | 0.19001 | 0.19001 | 0.0 | 47.63 Neigh | 0.14329 | 0.14329 | 0.14329 | 0.0 | 35.92 Comm | 0.02473 | 0.02473 | 0.02473 | 0.0 | 6.20 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.18 Other | | 0.04002 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 744 Dangerous builds = 666 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2407583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2407583 -235.25221 -235.25221 139.49868 82.270113 102.70434 233.5216 -235.25221 0 2407600 -235.25309 -235.25309 -3.21963 14.87734 -11.769317 -12.766914 -235.25309 0 2407700 -235.25335 -235.25335 7.0294814 4.3306972 4.5210956 12.236651 -235.25335 0 2407800 -235.2534 -235.2534 -5.7473632 -5.1557416 -8.1495964 -3.9367514 -235.2534 0 2407900 -235.2534 -235.2534 -0.56422465 -0.57181347 -0.63223859 -0.48862191 -235.2534 0 2408000 -235.2534 -235.2534 0.0060817035 0.027589846 0.0045289718 -0.013873708 -235.2534 0 2408100 -235.2534 -235.2534 -0.043282916 -0.22755943 -0.033455344 0.13116603 -235.2534 0 2408200 -235.2534 -235.2534 -0.058842357 -0.11651321 -0.09874544 0.038731578 -235.2534 0 2408243 -235.2534 -235.2534 0.014654409 0.027528268 0.0049776315 0.011457328 -235.2534 0 Loop time of 0.223997 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.252213558 -235.253404128 -235.253404128 Force two-norm initial, final = 0.578063 8.48811e-05 Force max component initial, final = 0.500726 5.90555e-05 Final line search alpha, max atom move = 1 5.90555e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13913 | 0.13913 | 0.13913 | 0.0 | 62.11 Neigh | 0.042775 | 0.042775 | 0.042775 | 0.0 | 19.10 Comm | 0.012249 | 0.012249 | 0.012249 | 0.0 | 5.47 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.06 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.22 Other | | 0.02921 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 214 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2408243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2408243 -235.22085 -235.22085 157.68881 92.951546 101.45656 278.65832 -235.22085 0 2408300 -235.22272 -235.22272 -7.1821455 -9.1736197 -8.6850342 -3.6877825 -235.22272 0 2408400 -235.22274 -235.22274 -2.5339063 -0.48952678 -0.89325532 -6.2189369 -235.22274 0 2408500 -235.22275 -235.22275 2.8502418 1.4122296 1.6819888 5.456507 -235.22275 0 2408600 -235.22282 -235.22282 -38.93937 -42.092434 -40.937856 -33.78782 -235.22282 0 2408700 -235.2229 -235.2229 1.5980881 0.22218255 0.52443131 4.0476505 -235.2229 0 2408800 -235.22291 -235.22291 0.65015625 1.0460281 0.040327271 0.86411338 -235.22291 0 2408900 -235.22291 -235.22291 0.16554251 0.10249368 0.19942251 0.19471135 -235.22291 0 2409000 -235.22291 -235.22291 -0.028328585 -0.0088475507 0.099695402 -0.17583361 -235.22291 0 2409100 -235.22291 -235.22291 0.015656507 0.067622153 -0.012078975 -0.0085736564 -235.22291 0 2409200 -235.22291 -235.22291 0.021648539 0.030863112 0.026887816 0.00719469 -235.22291 0 2409300 -235.22291 -235.22291 -0.0064921833 -0.0070960818 -0.0081796812 -0.004200787 -235.22291 0 2409332 -235.22291 -235.22291 0.0018617072 0.0045769099 -0.0075490742 0.0085572858 -235.22291 0 Loop time of 0.437733 on 1 procs for 1089 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 = -235.220849922 -235.222907239 -235.222907239 Force two-norm initial, final = 0.671829 3.13027e-05 Force max component initial, final = 0.597665 1.8351e-05 Final line search alpha, max atom move = 1 1.8351e-05 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2273 | 0.2273 | 0.2273 | 0.0 | 51.93 Neigh | 0.13486 | 0.13486 | 0.13486 | 0.0 | 30.81 Comm | 0.026078 | 0.026078 | 0.026078 | 0.0 | 5.96 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.04 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.18 Other | | 0.04851 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 714 Dangerous builds = 627 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2409332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2409332 -235.19598 -235.19598 212.28267 161.06334 114.0308 361.75386 -235.19598 0 2409400 -235.20037 -235.20037 23.979743 28.686424 27.074853 16.177952 -235.20037 0 2409500 -235.20055 -235.20055 1.6075214 0.4657265 1.8024516 2.554386 -235.20055 0 2409600 -235.20056 -235.20056 -0.7334259 -0.44095121 -0.95447535 -0.80485115 -235.20056 0 2409700 -235.20056 -235.20056 -0.1389197 -0.060223789 -0.39968914 0.043153829 -235.20056 0 2409800 -235.20056 -235.20056 0.0094154486 0.019943313 0.021336176 -0.013033144 -235.20056 0 2409900 -235.20056 -235.20056 0.0093948748 0.015584028 0.0031412585 0.0094593376 -235.20056 0 2409938 -235.20056 -235.20056 0.0078174707 0.014497179 0.0072082592 0.0017469737 -235.20056 0 Loop time of 0.214252 on 1 procs for 606 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195984854 -235.200560639 -235.200560639 Force two-norm initial, final = 0.89274 3.64852e-05 Force max component initial, final = 0.776127 3.11144e-05 Final line search alpha, max atom move = 1 3.11144e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13031 | 0.13031 | 0.13031 | 0.0 | 60.82 Neigh | 0.04362 | 0.04362 | 0.04362 | 0.0 | 20.36 Comm | 0.012022 | 0.012022 | 0.012022 | 0.0 | 5.61 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.05 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.23 Other | | 0.02771 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 207 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2409938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2409938 -235.19032 -235.19032 215.7297 187.84973 105.7403 353.59907 -235.19032 0 2410000 -235.19382 -235.19382 -8.3028533 -17.181168 -16.346419 8.6190273 -235.19382 0 2410100 -235.19397 -235.19397 5.9883052 9.4461772 9.13113 -0.61239153 -235.19397 0 2410200 -235.19406 -235.19406 -10.591871 -9.6423212 -9.6440046 -12.489288 -235.19406 0 2410300 -235.19413 -235.19413 -4.1360996 -8.6880735 -8.2702327 4.5500075 -235.19413 0 2410400 -235.19417 -235.19417 3.4134196 5.4708529 5.2789389 -0.50953297 -235.19417 0 2410500 -235.19421 -235.19421 -6.6346289 -6.012263 -6.0169873 -7.8746363 -235.19421 0 2410600 -235.19423 -235.19423 -2.5939154 -5.5784808 -5.3026899 3.0994247 -235.19423 0 2410700 -235.19426 -235.19426 2.4527248 4.0198032 3.871689 -0.53331796 -235.19426 0 2410800 -235.19427 -235.19427 -4.7174299 -4.1531167 -4.1675266 -5.8316465 -235.19427 0 2410900 -235.19429 -235.19429 -1.942821 -4.1646076 -3.9583223 2.2944669 -235.19429 0 2411000 -235.1943 -235.1943 2.4361129 3.5758138 3.4627332 0.26979182 -235.1943 0 2411100 -235.19431 -235.19431 -3.5780559 -3.0437762 -3.0641944 -4.6261972 -235.19431 0 2411200 -235.19432 -235.19432 -1.5616156 -3.4295748 -3.2562914 2.0010195 -235.19432 0 2411300 -235.19433 -235.19433 2.6930759 3.5561078 3.4642543 1.0588656 -235.19433 0 2411400 -235.19434 -235.19434 -2.953962 -2.3292446 -2.3622445 -4.1703968 -235.19434 0 2411500 -235.19435 -235.19435 -1.4391772 -2.9938958 -2.8484478 1.524812 -235.19435 0 2411600 -235.19436 -235.19436 3.1175409 3.7107049 3.6387917 2.0031259 -235.19436 0 2411700 -235.19436 -235.19436 -2.5019471 -1.4624862 -1.5349286 -4.5084266 -235.19436 0 2411800 -235.19448 -235.19448 0.18753844 -0.012584153 0.20928487 0.36591461 -235.19448 0 2411900 -235.19449 -235.19449 0.20276455 0.20941456 0.25326025 0.14561885 -235.19449 0 2412000 -235.19449 -235.19449 -0.030473596 0.017261152 0.0060666187 -0.11474856 -235.19449 0 2412100 -235.19449 -235.19449 -0.019046396 -0.04454894 -0.0089660482 -0.0036242003 -235.19449 0 2412200 -235.19449 -235.19449 -0.0072639535 -0.013735766 0.0016592575 -0.0097153519 -235.19449 0 2412300 -235.19449 -235.19449 -0.0063787886 -0.0040399089 -0.011090218 -0.0040062388 -235.19449 0 2412400 -235.19449 -235.19449 -0.0026519411 -0.0045680164 -0.00558127 0.002193463 -235.19449 0 2412500 -235.19449 -235.19449 -6.9915766e-05 -0.0002419365 -0.00022321187 0.00025540107 -235.19449 0 2412553 -235.19449 -235.19449 2.284573e-05 4.2461847e-05 2.1241154e-05 4.8341899e-06 -235.19449 0 Loop time of 1.7507 on 1 procs for 2615 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 = -235.190321866 -235.194486781 -235.194486781 Force two-norm initial, final = 0.897576 1.03407e-07 Force max component initial, final = 0.758969 9.11571e-08 Final line search alpha, max atom move = 1 9.11571e-08 Iterations, force evaluations = 2615 5229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72655 | 0.72655 | 0.72655 | 0.0 | 41.50 Neigh | 0.74217 | 0.74217 | 0.74217 | 0.0 | 42.39 Comm | 0.11121 | 0.11121 | 0.11121 | 0.0 | 6.35 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.03 Modify | 0.0027351 | 0.0027351 | 0.0027351 | 0.0 | 0.16 Other | | 0.1675 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5839 Ave neighs/atom = 50.3362 Neighbor list builds = 3010 Dangerous builds = 2700 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2412553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2412553 -235.1938 -235.1938 100.73763 79.169701 69.048723 153.99447 -235.1938 0 2412600 -235.19423 -235.19423 -1.3949927 -2.5719419 -2.9804709 1.3674348 -235.19423 0 2412700 -235.19425 -235.19425 0.077810869 0.059673114 0.32467209 -0.1509126 -235.19425 0 2412800 -235.19426 -235.19426 0.13676484 0.18469917 0.18419655 0.0413988 -235.19426 0 2412900 -235.19426 -235.19426 0.012658169 0.021656251 -0.044991769 0.061310025 -235.19426 0 2413000 -235.19426 -235.19426 -0.010513966 -0.0063404656 -0.0042609997 -0.020940432 -235.19426 0 2413100 -235.19426 -235.19426 -0.0042207635 -0.0098260737 -0.0055421063 0.0027058896 -235.19426 0 2413200 -235.19426 -235.19426 -2.4375568e-05 -4.189554e-05 -4.7634928e-05 1.6403764e-05 -235.19426 0 2413300 -235.19426 -235.19426 2.2989055e-06 -6.550094e-06 -6.0516369e-06 1.9498448e-05 -235.19426 0 2413400 -235.19426 -235.19426 -7.1487458e-06 -3.6724649e-06 -3.8418713e-06 -1.3931901e-05 -235.19426 0 2413500 -235.19426 -235.19426 1.9802687e-06 2.0076346e-06 1.990855e-06 1.9423165e-06 -235.19426 0 2413517 -235.19426 -235.19426 -2.3782799e-06 -3.1820593e-08 -1.467206e-07 -6.9562986e-06 -235.19426 0 Loop time of 0.386184 on 1 procs for 964 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193797324 -235.194256751 -235.194256751 Force two-norm initial, final = 0.402334 1.49619e-08 Force max component initial, final = 0.330661 1.49361e-08 Final line search alpha, max atom move = 1 1.49361e-08 Iterations, force evaluations = 964 1927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.272 | 0.272 | 0.272 | 0.0 | 70.43 Neigh | 0.03399 | 0.03399 | 0.03399 | 0.0 | 8.80 Comm | 0.019233 | 0.019233 | 0.019233 | 0.0 | 4.98 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.05 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.26 Other | | 0.05978 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 138 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2413517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2413517 -235.19366 -235.19366 63.398221 47.978089 43.639247 98.577327 -235.19366 0 2413600 -235.19383 -235.19383 -0.069356513 0.14548048 -0.15109615 -0.20245387 -235.19383 0 2413700 -235.19384 -235.19384 -0.73534304 -1.8387098 -0.22286664 -0.14445272 -235.19384 0 2413800 -235.19384 -235.19384 -0.010539478 -0.0020202506 -0.026371948 -0.0032262348 -235.19384 0 2413900 -235.19384 -235.19384 0.044849385 0.044377881 0.066309639 0.023860635 -235.19384 0 2413953 -235.19384 -235.19384 -0.0073203083 0.00056893514 -0.01764555 -0.0048843101 -235.19384 0 Loop time of 0.193998 on 1 procs for 436 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 = -235.193655644 -235.193839365 -235.193839365 Force two-norm initial, final = 0.254748 4.52444e-05 Force max component initial, final = 0.211699 3.78984e-05 Final line search alpha, max atom move = 1 3.78984e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13027 | 0.13027 | 0.13027 | 0.0 | 67.15 Neigh | 0.02462 | 0.02462 | 0.02462 | 0.0 | 12.69 Comm | 0.0099213 | 0.0099213 | 0.0099213 | 0.0 | 5.11 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.07 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.24 Other | | 0.02858 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 96 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2413953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2413953 -235.19354 -235.19354 34.577645 26.228851 23.897335 53.606749 -235.19354 0 2414000 -235.19358 -235.19358 -2.4935557 -1.4946677 -1.5265533 -4.4594459 -235.19358 0 2414100 -235.19359 -235.19359 -0.24738222 -0.45421444 0.01903866 -0.30697087 -235.19359 0 2414200 -235.19359 -235.19359 0.021472366 0.0035735584 0.0013797225 0.059463818 -235.19359 0 2414300 -235.19359 -235.19359 0.0027477652 -0.015191954 0.014217396 0.0092178541 -235.19359 0 2414400 -235.19359 -235.19359 -0.0050431703 -0.0027186777 0.0025630987 -0.014973932 -235.19359 0 2414500 -235.19359 -235.19359 -0.0056546404 0.0089323715 -0.0038320211 -0.022064272 -235.19359 0 2414545 -235.19359 -235.19359 0.010084884 0.0050545146 0.0088683928 0.016331745 -235.19359 0 Loop time of 0.23292 on 1 procs for 592 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 = -235.193536754 -235.193591588 -235.193591588 Force two-norm initial, final = 0.138824 4.29119e-05 Force max component initial, final = 0.115133 3.50754e-05 Final line search alpha, max atom move = 1 3.50754e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15968 | 0.15968 | 0.15968 | 0.0 | 68.56 Neigh | 0.025018 | 0.025018 | 0.025018 | 0.0 | 10.74 Comm | 0.011731 | 0.011731 | 0.011731 | 0.0 | 5.04 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.04 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.28 Other | | 0.03572 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 112 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2414545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2414545 -235.19356 -235.19356 3.6764534 2.785011 2.5534262 5.690923 -235.19356 0 2414600 -235.19357 -235.19357 -0.1407455 -0.18471466 -0.1648551 -0.072666742 -235.19357 0 2414700 -235.19357 -235.19357 -0.029186968 -0.060446184 -0.05623107 0.029116351 -235.19357 0 2414800 -235.19357 -235.19357 -0.015813687 -0.042559943 -0.0078309268 0.0029498081 -235.19357 0 2414900 -235.19357 -235.19357 -0.010056378 -0.0093134289 -0.0058789383 -0.014976768 -235.19357 0 2415000 -235.19357 -235.19357 -0.0040074592 -0.0029241208 -0.0052232438 -0.003875013 -235.19357 0 2415100 -235.19357 -235.19357 -0.00057822785 -0.00056114168 -0.0007460257 -0.00042751616 -235.19357 0 2415161 -235.19357 -235.19357 0.00013915643 0.00027785277 7.1257485e-05 6.8359038e-05 -235.19357 0 Loop time of 0.237327 on 1 procs for 616 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193564414 -235.193565021 -235.193565021 Force two-norm initial, final = 0.0147508 1.36492e-06 Force max component initial, final = 0.0122231 5.96783e-07 Final line search alpha, max atom move = 1 5.96783e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1808 | 0.1808 | 0.1808 | 0.0 | 76.18 Neigh | 0.0020199 | 0.0020199 | 0.0020199 | 0.0 | 0.85 Comm | 0.0097766 | 0.0097766 | 0.0097766 | 0.0 | 4.12 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.04 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.25 Other | | 0.04403 | | | 18.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5833 ave 5833 max 5833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5833 Ave neighs/atom = 50.2845 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2415161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2415161 -235.19373 -235.19373 -27.232518 -20.658431 -18.948643 -42.090479 -235.19373 0 2415200 -235.19376 -235.19376 0.59945118 0.65910814 0.77719075 0.36205465 -235.19376 0 2415300 -235.19376 -235.19376 1.060456 1.4053056 0.79759765 0.97846467 -235.19376 0 2415400 -235.19376 -235.19376 0.086114532 0.0087421722 0.11017772 0.1394237 -235.19376 0 2415500 -235.19376 -235.19376 0.04292619 0.047018766 -0.0058612919 0.087621096 -235.19376 0 2415600 -235.19376 -235.19376 -0.012647028 -0.010167502 -0.0092129005 -0.018560682 -235.19376 0 2415700 -235.19376 -235.19376 -0.00083338505 0.00047299039 -0.00016633875 -0.0028068068 -235.19376 0 2415800 -235.19376 -235.19376 -0.001962285 -0.0023505754 -0.0015057543 -0.0020305254 -235.19376 0 2415850 -235.19376 -235.19376 -9.2207056e-05 2.9814237e-05 0.00024172845 -0.00054816385 -235.19376 0 Loop time of 0.258766 on 1 procs for 689 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 = -235.19372786 -235.193761639 -235.193761639 Force two-norm initial, final = 0.109205 2.21065e-06 Force max component initial, final = 0.0904035 1.17738e-06 Final line search alpha, max atom move = 1 1.17738e-06 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19364 | 0.19364 | 0.19364 | 0.0 | 74.83 Neigh | 0.0092649 | 0.0092649 | 0.0092649 | 0.0 | 3.58 Comm | 0.012316 | 0.012316 | 0.012316 | 0.0 | 4.76 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.05 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.28 Other | | 0.04268 | | | 16.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2415850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2415850 -235.19401 -235.19401 -56.912157 -43.17318 -39.636928 -87.926364 -235.19401 0 2415900 -235.19415 -235.19415 -1.9559807 -1.4209948 -2.3049107 -2.1420367 -235.19415 0 2416000 -235.19416 -235.19416 -0.31053421 -0.29848019 -0.15198308 -0.48113934 -235.19416 0 2416100 -235.19416 -235.19416 0.11609814 0.12596967 0.057592179 0.16473256 -235.19416 0 2416170 -235.19416 -235.19416 -0.0046855744 -0.0044616654 -0.0047113149 -0.004883743 -235.19416 0 Loop time of 0.142611 on 1 procs for 320 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 = -235.194014676 -235.194163364 -235.194163364 Force two-norm initial, final = 0.228159 1.92981e-05 Force max component initial, final = 0.188845 1.04894e-05 Final line search alpha, max atom move = 1 1.04894e-05 Iterations, force evaluations = 320 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094211 | 0.094211 | 0.094211 | 0.0 | 66.06 Neigh | 0.019423 | 0.019423 | 0.019423 | 0.0 | 13.62 Comm | 0.0074878 | 0.0074878 | 0.0074878 | 0.0 | 5.25 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.04 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.27 Other | | 0.02105 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 76 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2416170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2416170 -235.19411 -235.19411 -86.340453 -66.561598 -61.018511 -131.44125 -235.19411 0 2416200 -235.19437 -235.19437 1.1168319 2.5258232 2.4562164 -1.6315439 -235.19437 0 2416300 -235.19443 -235.19443 1.9991224 2.2445697 2.1397292 1.6130682 -235.19443 0 2416400 -235.19444 -235.19444 -0.04437718 -0.050725452 -0.038514484 -0.043891604 -235.19444 0 2416500 -235.19444 -235.19444 0.052594189 0.028306049 0.091829892 0.037646624 -235.19444 0 2416600 -235.19444 -235.19444 -0.073949537 -0.10441834 -0.00077096412 -0.11665931 -235.19444 0 2416700 -235.19444 -235.19444 -0.023766691 -0.016207403 -0.029264487 -0.025828184 -235.19444 0 2416800 -235.19444 -235.19444 -0.0050123597 -0.0018178956 -0.0063611621 -0.0068580214 -235.19444 0 2416900 -235.19444 -235.19444 -0.00047919337 0.0012642655 -0.002916412 0.00021456638 -235.19444 0 2417000 -235.19444 -235.19444 -0.00022219442 0.0025946485 -0.00036102569 -0.0029002061 -235.19444 0 2417100 -235.19444 -235.19444 -1.5247268e-05 -1.4279512e-05 2.3108854e-06 -3.3773177e-05 -235.19444 0 2417200 -235.19444 -235.19444 -1.103587e-05 -1.26594e-05 -7.7794821e-06 -1.2668729e-05 -235.19444 0 2417271 -235.19444 -235.19444 1.5110716e-08 2.2399887e-07 -2.0399164e-07 2.5324918e-08 -235.19444 0 Loop time of 0.441047 on 1 procs for 1101 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194108725 -235.194435841 -235.194435841 Force two-norm initial, final = 0.344074 7.29899e-10 Force max component initial, final = 0.282282 4.80986e-10 Final line search alpha, max atom move = 1 4.80986e-10 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30764 | 0.30764 | 0.30764 | 0.0 | 69.75 Neigh | 0.039145 | 0.039145 | 0.039145 | 0.0 | 8.88 Comm | 0.022563 | 0.022563 | 0.022563 | 0.0 | 5.12 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.05 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.27 Other | | 0.07028 | | | 15.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 160 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2417271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2417271 -235.19552 -235.19552 -162.84562 -139.42359 -92.638287 -256.47499 -235.19552 0 2417300 -235.1973 -235.1973 -66.99218 -90.286298 -84.650304 -26.039939 -235.1973 0 2417400 -235.1974 -235.1974 -9.1651572 -8.0104739 -8.2147236 -11.270274 -235.1974 0 2417500 -235.19745 -235.19745 -3.2979829 -7.3910096 -6.4596642 3.9567251 -235.19745 0 2417600 -235.19748 -235.19748 2.8993875 4.961041 4.4786597 -0.74153818 -235.19748 0 2417700 -235.19767 -235.19767 -0.90958428 -1.3685771 -1.3330604 -0.027115323 -235.19767 0 2417800 -235.19771 -235.19771 -1.1269132 -0.95810118 -0.45115074 -1.9714876 -235.19771 0 2417900 -235.19771 -235.19771 -0.24586249 -0.20100628 -0.2281187 -0.3084625 -235.19771 0 2418000 -235.19771 -235.19771 -0.030078198 -0.025873479 -0.028890999 -0.035470117 -235.19771 0 2418100 -235.19771 -235.19771 0.006383057 -0.0050389147 0.0028267805 0.021361305 -235.19771 0 2418200 -235.19771 -235.19771 0.0023517804 0.005212507 0.0054730913 -0.003630257 -235.19771 0 2418300 -235.19771 -235.19771 -0.00038339059 -0.00033806877 -0.00036977037 -0.00044233263 -235.19771 0 2418329 -235.19771 -235.19771 2.7735442e-06 6.2642917e-06 -1.3569311e-06 3.413272e-06 -235.19771 0 Loop time of 0.792284 on 1 procs for 1058 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.195519458 -235.197712144 -235.197712144 Force two-norm initial, final = 0.662564 1.21561e-07 Force max component initial, final = 0.550734 3.07267e-08 Final line search alpha, max atom move = 0.5 1.53634e-08 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43934 | 0.43934 | 0.43934 | 0.0 | 55.45 Neigh | 0.20944 | 0.20944 | 0.20944 | 0.0 | 26.43 Comm | 0.036652 | 0.036652 | 0.036652 | 0.0 | 4.63 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.03 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.15 Other | | 0.1054 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 766 Dangerous builds = 667 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2418329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2418329 -235.21127 -235.21127 -221.25191 -181.8878 -114.83496 -367.03299 -235.21127 0 2418400 -235.2155 -235.2155 -10.478289 -2.9833867 -4.762492 -23.68899 -235.2155 0 2418500 -235.21569 -235.21569 10.629548 5.429334 6.5700665 19.889244 -235.21569 0 2418600 -235.21582 -235.21582 -13.063668 -16.755733 -15.734244 -6.7010278 -235.21582 0 2418700 -235.21591 -235.21591 -5.7424484 -1.4583499 -2.4403109 -13.328685 -235.21591 0 2418800 -235.21597 -235.21597 6.2386306 3.0629124 3.7466876 11.906292 -235.21597 0 2418900 -235.21602 -235.21602 -8.4342883 -10.818549 -10.165909 -4.3184065 -235.21602 0 2419000 -235.21606 -235.21606 -3.8479258 -0.96275574 -1.61283 -8.9681917 -235.21606 0 2419100 -235.21609 -235.21609 4.3977905 2.0873938 2.5821468 8.5238309 -235.21609 0 2419200 -235.21611 -235.21611 -6.2710527 -8.0321661 -7.551968 -3.2290241 -235.21611 0 2419300 -235.21614 -235.21614 -3.0300601 -0.72567694 -1.2399302 -7.1245731 -235.21614 0 2419400 -235.21616 -235.21616 3.610896 1.9598615 2.3065252 6.5663012 -235.21616 0 2419500 -235.21617 -235.21617 -4.9155944 -6.2300583 -5.8699967 -2.6467282 -235.21617 0 2419600 -235.21619 -235.21619 -2.2162758 -0.30597899 -0.73352305 -5.6093254 -235.21619 0 2419700 -235.2162 -235.2162 2.9839252 1.5134206 1.8245579 5.6137972 -235.2162 0 2419800 -235.21621 -235.21621 -4.0589831 -5.1660485 -4.8642282 -2.1466725 -235.21621 0 2419900 -235.21622 -235.21622 -1.6457984 -0.022899222 -0.38703726 -4.5274588 -235.21622 0 2420000 -235.21623 -235.21623 2.8147284 1.5579066 1.8203332 5.0659455 -235.21623 0 2420100 -235.21624 -235.21624 -3.2606038 -4.2790052 -4.0067129 -1.4960933 -235.21624 0 2420200 -235.21625 -235.21625 -1.2558807 0.22705071 -0.10739302 -3.8872998 -235.21625 0 2420300 -235.21626 -235.21626 2.5925331 1.455442 1.6920755 4.6300818 -235.21626 0 2420400 -235.21627 -235.21627 -2.6130025 -3.5267615 -3.2860178 -1.0262281 -235.21627 0 2420500 -235.21627 -235.21627 -0.9284557 0.52457702 0.19438068 -3.5043248 -235.21627 0 2420600 -235.21628 -235.21628 2.170478 1.051507 1.2883179 4.1716092 -235.21628 0 2420700 -235.21629 -235.21629 -2.0614465 -2.8095474 -2.6134719 -0.76132002 -235.21629 0 2420800 -235.2164 -235.2164 -0.78955868 2.18636 1.8474767 -6.4025128 -235.2164 0 2420900 -235.21643 -235.21643 1.2603475 0.98721026 1.2314629 1.5623694 -235.21643 0 2421000 -235.21643 -235.21643 0.7379635 0.72576933 0.58324419 0.90487698 -235.21643 0 2421100 -235.21643 -235.21643 0.016070316 -0.013836206 -0.011184142 0.073231297 -235.21643 0 2421200 -235.21643 -235.21643 -0.0016267635 -0.0015044049 0.0054356289 -0.0088115144 -235.21643 0 2421300 -235.21643 -235.21643 2.0076789e-05 0.00020120041 -0.0005487089 0.00040773885 -235.21643 0 2421309 -235.21643 -235.21643 -0.00028118731 -1.1142838e-05 -0.00040816742 -0.00042425168 -235.21643 0 Loop time of 2.13907 on 1 procs for 2980 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.211268307 -235.216430437 -235.216430437 Force two-norm initial, final = 0.921778 1.5166e-06 Force max component initial, final = 0.787891 9.10867e-07 Final line search alpha, max atom move = 1 9.10867e-07 Iterations, force evaluations = 2980 5959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8285 | 0.8285 | 0.8285 | 0.0 | 38.73 Neigh | 0.9903 | 0.9903 | 0.9903 | 0.0 | 46.30 Comm | 0.12706 | 0.12706 | 0.12706 | 0.0 | 5.94 Output | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.02 Modify | 0.0028684 | 0.0028684 | 0.0028684 | 0.0 | 0.13 Other | | 0.1898 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 4140 Dangerous builds = 3711 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2421309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2421309 -235.24348 -235.24348 -175.48722 -116.549 -107.55237 -302.36028 -235.24348 0 2421400 -235.24494 -235.24494 -19.931487 -5.9288387 -8.3072315 -45.55839 -235.24494 0 2421500 -235.24541 -235.24541 15.348141 9.3608284 10.070507 26.613088 -235.24541 0 2421600 -235.24561 -235.24561 -14.644359 -18.518856 -17.792521 -7.6217008 -235.24561 0 2421700 -235.24571 -235.24571 -6.0270809 -2.0140423 -2.5526042 -13.514596 -235.24571 0 2421800 -235.24577 -235.24577 6.1837233 3.5858818 3.863712 11.101576 -235.24577 0 2421900 -235.24582 -235.24582 -7.5223191 -9.5177414 -9.1584736 -3.8907424 -235.24582 0 2422000 -235.24585 -235.24585 -3.6289327 -1.1299947 -1.4418364 -8.314967 -235.24585 0 2422100 -235.24606 -235.24606 -4.6472728 -3.8886389 -3.6445071 -6.4086725 -235.24606 0 2422200 -235.24608 -235.24608 -0.15386076 -0.11857445 -0.16006681 -0.18294101 -235.24608 0 2422300 -235.24608 -235.24608 -0.59230347 -0.15717389 -0.97149938 -0.64823714 -235.24608 0 2422400 -235.24608 -235.24608 0.0008310071 -0.0060557891 0.0076592505 0.00088955987 -235.24608 0 2422426 -235.24608 -235.24608 0.0007394077 0.0064820842 -0.0020229839 -0.0022408772 -235.24608 0 Loop time of 0.648236 on 1 procs for 1117 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.243476526 -235.246083225 -235.246083225 Force two-norm initial, final = 0.738557 1.53759e-05 Force max component initial, final = 0.648761 1.39016e-05 Final line search alpha, max atom move = 1 1.39016e-05 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2603 | 0.2603 | 0.2603 | 0.0 | 40.16 Neigh | 0.28781 | 0.28781 | 0.28781 | 0.0 | 44.40 Comm | 0.04267 | 0.04267 | 0.04267 | 0.0 | 6.58 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.14 Other | | 0.05638 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1471 Dangerous builds = 1416 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2422426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2422426 -235.27408 -235.27408 -147.19441 -91.047036 -108.37356 -242.16264 -235.27408 0 2422500 -235.27527 -235.27527 -2.5506529 -4.6157086 -4.5381771 1.5019269 -235.27527 0 2422600 -235.27528 -235.27528 2.3990032 3.4196323 3.3612772 0.41610014 -235.27528 0 2422700 -235.27529 -235.27529 -3.0609258 -2.4980248 -2.4759692 -4.2087834 -235.27529 0 2422800 -235.2753 -235.2753 -1.5237504 -3.0411107 -2.9872281 1.4570878 -235.2753 0 2422900 -235.27538 -235.27538 1.3993231 1.6514493 1.624008 0.92251211 -235.27538 0 2423000 -235.2754 -235.2754 0.13873179 0.14850831 0.21922733 0.048459724 -235.2754 0 2423100 -235.2754 -235.2754 -0.066466905 -0.48599266 0.27638031 0.010211637 -235.2754 0 2423200 -235.2754 -235.2754 0.047046403 0.14752511 0.10992503 -0.11631093 -235.2754 0 2423300 -235.2754 -235.2754 0.014661679 0.016297243 0.045306574 -0.017618779 -235.2754 0 2423400 -235.2754 -235.2754 0.0072919719 -0.0028052452 0.011217404 0.013463756 -235.2754 0 2423473 -235.2754 -235.2754 -0.0011405751 -0.0037848622 -0.0017681376 0.0021312746 -235.2754 0 Loop time of 0.465082 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 = -235.274084308 -235.275402752 -235.275402752 Force two-norm initial, final = 0.605108 1.03658e-05 Force max component initial, final = 0.519423 8.11433e-06 Final line search alpha, max atom move = 1 8.11433e-06 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23049 | 0.23049 | 0.23049 | 0.0 | 49.56 Neigh | 0.15667 | 0.15667 | 0.15667 | 0.0 | 33.69 Comm | 0.028053 | 0.028053 | 0.028053 | 0.0 | 6.03 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.04 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.18 Other | | 0.04885 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 791 Dangerous builds = 686 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2423473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2423473 -235.29687 -235.29687 -141.77055 -91.129736 -115.78058 -218.40132 -235.29687 0 2423500 -235.29717 -235.29717 9.0216547 25.555967 25.377106 -23.868109 -235.29717 0 2423600 -235.29758 -235.29758 3.0361189 7.1156596 7.225456 -5.2327589 -235.29758 0 2423700 -235.29765 -235.29765 -5.2288322 -4.3656793 -4.2879782 -7.0328391 -235.29765 0 2423800 -235.29769 -235.29769 -2.3652224 -5.3609578 -5.5058563 3.7711469 -235.29769 0 2423900 -235.29778 -235.29778 3.9689642 6.0658486 5.7391993 0.10184471 -235.29778 0 2424000 -235.29784 -235.29784 -3.0696352 -1.5617572 -4.8432895 -2.8038588 -235.29784 0 2424100 -235.29784 -235.29784 0.39302318 0.53687011 0.2906371 0.35156232 -235.29784 0 2424200 -235.29784 -235.29784 0.00073790544 0.0040280446 -0.0060972131 0.0042828848 -235.29784 0 2424283 -235.29784 -235.29784 -0.0044419895 -0.0047302208 -0.0023686487 -0.0062270992 -235.29784 0 Loop time of 0.447386 on 1 procs for 810 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 = -235.296873291 -235.297840921 -235.297840921 Force two-norm initial, final = 0.567219 2.0025e-05 Force max component initial, final = 0.468333 1.33539e-05 Final line search alpha, max atom move = 1 1.33539e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20052 | 0.20052 | 0.20052 | 0.0 | 44.82 Neigh | 0.17293 | 0.17293 | 0.17293 | 0.0 | 38.65 Comm | 0.028832 | 0.028832 | 0.028832 | 0.0 | 6.44 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.16 Other | | 0.04426 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 900 Dangerous builds = 861 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2424283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2424283 -235.3113 -235.3113 -146.86631 -97.603139 -120.53601 -222.45979 -235.3113 0 2424300 -235.31198 -235.31198 -14.261356 -17.259527 -16.603785 -8.920757 -235.31198 0 2424400 -235.31213 -235.31213 -9.7831493 -3.9053839 -3.3529067 -22.091157 -235.31213 0 2424500 -235.31222 -235.31222 7.5431897 5.8930822 5.6826437 11.053843 -235.31222 0 2424600 -235.31226 -235.31226 -6.8193108 -8.7229749 -8.886275 -2.8486826 -235.31226 0 2424700 -235.3123 -235.3123 -4.9942696 -4.3759689 -4.2890027 -6.3178373 -235.3123 0 2424800 -235.31231 -235.31231 -1.8774348 -3.8299599 -4.0319263 2.2295819 -235.31231 0 2424900 -235.31232 -235.31232 2.3269131 3.3721429 3.4691438 0.13945246 -235.31232 0 2425000 -235.31238 -235.31238 24.828236 29.704944 30.113275 14.666489 -235.31238 0 2425100 -235.31245 -235.31245 3.6290778 2.4994428 3.3920293 4.9957614 -235.31245 0 2425200 -235.31245 -235.31245 -0.044359425 -0.090090808 -0.044980847 0.0019933803 -235.31245 0 2425300 -235.31245 -235.31245 0.05431169 0.09884914 0.085861915 -0.021775986 -235.31245 0 2425400 -235.31245 -235.31245 -0.15219916 -0.12283204 -0.22389677 -0.10986867 -235.31245 0 2425500 -235.31245 -235.31245 -0.017570532 0.013167516 -0.034294165 -0.031584947 -235.31245 0 2425600 -235.31245 -235.31245 -0.005360475 -0.0068755195 -0.0015434399 -0.0076624655 -235.31245 0 2425700 -235.31245 -235.31245 0.065997982 0.0702966 0.080224484 0.047472863 -235.31245 0 2425784 -235.31245 -235.31245 -7.3883967e-06 3.2880259e-05 -8.1461618e-05 2.6416169e-05 -235.31245 0 Loop time of 0.934315 on 1 procs for 1501 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.311299687 -235.312451844 -235.312451844 Force two-norm initial, final = 0.583826 4.50964e-07 Force max component initial, final = 0.476913 1.7461e-07 Final line search alpha, max atom move = 0.5 8.73052e-08 Iterations, force evaluations = 1501 3002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40995 | 0.40995 | 0.40995 | 0.0 | 43.88 Neigh | 0.34191 | 0.34191 | 0.34191 | 0.0 | 36.59 Comm | 0.067058 | 0.067058 | 0.067058 | 0.0 | 7.18 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.03 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.14 Other | | 0.1138 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1392 Dangerous builds = 1298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2425784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2425784 -235.3199 -235.3199 -148.58876 -96.016005 -115.0891 -234.66119 -235.3199 0 2425800 -235.32122 -235.32122 -30.167957 -34.43077 -25.957376 -30.115724 -235.32122 0 2425900 -235.32168 -235.32168 5.5995562 5.6719261 5.6760399 5.4507025 -235.32168 0 2426000 -235.32175 -235.32175 0.46964173 -4.3139899 3.6959118 2.0270032 -235.32175 0 2426100 -235.32177 -235.32177 0.77746963 0.6461171 0.77599296 0.91029883 -235.32177 0 2426200 -235.32178 -235.32178 0.087780754 0.24262142 0.039928198 -0.019207358 -235.32178 0 2426300 -235.32178 -235.32178 -0.11333104 -0.019381989 -0.039796884 -0.28081425 -235.32178 0 2426400 -235.32178 -235.32178 -0.030255601 0.0033077864 -0.054815175 -0.039259414 -235.32178 0 2426500 -235.32178 -235.32178 -0.0012045537 0.0033756093 -0.0028632584 -0.0041260121 -235.32178 0 2426600 -235.32178 -235.32178 0.063720137 0.056930886 0.043713377 0.090516148 -235.32178 0 2426700 -235.32178 -235.32178 0.0016125968 0.0026975336 0.0040743272 -0.0019340704 -235.32178 0 2426800 -235.32178 -235.32178 0.017988575 0.00028437161 0.024693107 0.028988246 -235.32178 0 2426900 -235.32178 -235.32178 -0.00010295756 -0.00074897754 -0.00079211277 0.0012322176 -235.32178 0 2426904 -235.32178 -235.32178 -1.4567008e-05 -0.00020713402 0.00012703388 3.6399117e-05 -235.32178 0 Loop time of 0.367148 on 1 procs for 1120 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 = -235.319904992 -235.321778983 -235.321778983 Force two-norm initial, final = 0.600244 1.87139e-06 Force max component initial, final = 0.502926 4.43689e-07 Final line search alpha, max atom move = 0.5 2.21844e-07 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23488 | 0.23488 | 0.23488 | 0.0 | 63.98 Neigh | 0.061764 | 0.061764 | 0.061764 | 0.0 | 16.82 Comm | 0.020022 | 0.020022 | 0.020022 | 0.0 | 5.45 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.05 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.23 Other | | 0.04945 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 330 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2426904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2426904 -235.32703 -235.32703 -132.55796 -76.740823 -93.751289 -227.18177 -235.32703 0 2427000 -235.32897 -235.32897 43.327435 36.288699 35.378147 58.31546 -235.32897 0 2427100 -235.32939 -235.32939 2.5679602 4.2376787 4.7685828 -1.3023808 -235.32939 0 2427200 -235.32942 -235.32942 -5.9078921 -5.2880908 -5.106777 -7.3288087 -235.32942 0 2427300 -235.32945 -235.32945 -5.6863713 -6.7655774 -7.1318566 -3.16168 -235.32945 0 2427400 -235.32947 -235.32947 -2.7786177 -1.1422166 -0.61733876 -6.5762977 -235.32947 0 2427500 -235.32948 -235.32948 3.2131716 2.0188487 1.6297966 5.9908695 -235.32948 0 2427600 -235.3295 -235.3295 -4.6234772 -5.4870078 -5.7839497 -2.5994739 -235.3295 0 2427700 -235.32954 -235.32954 -3.469141 -2.9738451 -2.8163779 -4.6172 -235.32954 0 2427800 -235.32955 -235.32955 -1.505906 -2.9166079 -3.3939493 1.7928394 -235.32955 0 2427900 -235.32956 -235.32956 2.3523857 3.1018951 3.3572416 0.59802041 -235.32956 0 2428000 -235.32957 -235.32957 -2.8546474 -2.3778326 -2.2237545 -3.962355 -235.32957 0 2428100 -235.32957 -235.32957 -1.2959778 -2.5588964 -2.9891936 1.6601567 -235.32957 0 2428200 -235.32958 -235.32958 2.5696162 3.189914 3.4038051 1.1151295 -235.32958 0 2428300 -235.32959 -235.32959 -2.6078959 -2.0758183 -1.901105 -3.8467643 -235.32959 0 2428400 -235.32959 -235.32959 -1.2624348 -2.3856216 -2.7709268 1.369244 -235.32959 0 2428500 -235.3296 -235.3296 2.8033607 3.2780733 3.4441731 1.6878359 -235.3296 0 2428600 -235.32961 -235.32961 -2.2328469 -1.6441255 -1.4478578 -3.6065575 -235.32961 0 2428700 -235.32974 -235.32974 -0.023288736 -0.081486058 -0.057840169 0.069460018 -235.32974 0 2428800 -235.32974 -235.32974 0.50787175 -0.041398773 0.94776375 0.61725027 -235.32974 0 2428900 -235.32974 -235.32974 -0.11275986 -0.038406891 -0.24049031 -0.059382371 -235.32974 0 2429000 -235.32974 -235.32974 -0.0015006461 -0.011925219 0.0082085967 -0.00078531597 -235.32974 0 2429100 -235.32974 -235.32974 0.0046861465 -0.001050007 0.0086475858 0.0064608605 -235.32974 0 2429200 -235.32974 -235.32974 -0.00048308362 -0.0055380836 0.0053995012 -0.0013106684 -235.32974 0 2429300 -235.32974 -235.32974 -0.0037722822 -0.0045021818 -0.0056484848 -0.0011661799 -235.32974 0 2429400 -235.32974 -235.32974 -0.00085996638 -0.0006871823 -0.0011125999 -0.00078011691 -235.32974 0 2429418 -235.32974 -235.32974 -1.3211448e-07 5.3723146e-08 -4.0127794e-07 -4.8788643e-08 -235.32974 0 Loop time of 1.49502 on 1 procs for 2514 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.327033203 -235.329742531 -235.329742531 Force two-norm initial, final = 0.556218 3.71997e-09 Force max component initial, final = 0.486724 1.35974e-09 Final line search alpha, max atom move = 0.5 6.79869e-10 Iterations, force evaluations = 2514 5026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61629 | 0.61629 | 0.61629 | 0.0 | 41.22 Neigh | 0.63466 | 0.63466 | 0.63466 | 0.0 | 42.45 Comm | 0.092985 | 0.092985 | 0.092985 | 0.0 | 6.22 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.03 Modify | 0.0023 | 0.0023 | 0.0023 | 0.0 | 0.15 Other | | 0.1483 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2870 Dangerous builds = 2587 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2429418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2429418 -235.33701 -235.33701 -122.12762 -71.130438 -87.811225 -207.4412 -235.33701 0 2429500 -235.33829 -235.33829 -15.918074 -29.421166 -36.379794 18.046739 -235.33829 0 2429600 -235.33897 -235.33897 10.360231 16.220522 19.332837 -4.472666 -235.33897 0 2429700 -235.33932 -235.33932 -19.262989 -17.455613 -16.543623 -23.78973 -235.33932 0 2429800 -235.33952 -235.33952 -8.4652769 -13.865378 -17.20747 5.6770165 -235.33952 0 2429900 -235.33964 -235.33964 4.7350061 7.1550637 8.6357937 -1.5858389 -235.33964 0 2430000 -235.33972 -235.33972 -9.9947705 -9.1394802 -8.6405423 -12.204289 -235.33972 0 2430100 -235.33977 -235.33977 -4.1008702 -7.1655488 -9.1889683 4.0519064 -235.33977 0 2430200 -235.34012 -235.34012 -17.993892 -18.073401 -19.036356 -16.871918 -235.34012 0 2430300 -235.34017 -235.34017 1.6817979 -1.1776668 1.5552523 4.6678082 -235.34017 0 2430400 -235.34018 -235.34018 -0.17088608 -0.4491468 0.052722896 -0.11623434 -235.34018 0 2430500 -235.34018 -235.34018 -0.038702372 -0.015295838 -0.058427883 -0.042383396 -235.34018 0 2430600 -235.34018 -235.34018 0.021388 0.0012660468 0.020732907 0.042165046 -235.34018 0 2430700 -235.34018 -235.34018 0.0012126529 0.0013604535 0.0010667157 0.0012107894 -235.34018 0 2430800 -235.34018 -235.34018 3.5005034e-05 5.2066063e-05 6.5269199e-05 -1.232016e-05 -235.34018 0 2430842 -235.34018 -235.34018 8.9172274e-06 9.266775e-06 9.2639723e-06 8.2209349e-06 -235.34018 0 Loop time of 0.840353 on 1 procs for 1424 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.337010164 -235.340178705 -235.340178705 Force two-norm initial, final = 0.512729 4.56673e-08 Force max component initial, final = 0.44424 1.98342e-08 Final line search alpha, max atom move = 0.5 9.9171e-09 Iterations, force evaluations = 1424 2847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40865 | 0.40865 | 0.40865 | 0.0 | 48.63 Neigh | 0.28771 | 0.28771 | 0.28771 | 0.0 | 34.24 Comm | 0.057862 | 0.057862 | 0.057862 | 0.0 | 6.89 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.03 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.14 Other | | 0.08471 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1349 Dangerous builds = 1190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2430842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2430842 -235.3472 -235.3472 -5.7721659 11.904486 -7.164928 -22.056056 -235.3472 0 2430900 -235.34731 -235.34731 8.1863517 4.7788146 2.094838 17.685402 -235.34731 0 2431000 -235.34738 -235.34738 -7.9779212 -9.3344046 -10.453611 -4.1457477 -235.34738 0 2431100 -235.34741 -235.34741 -1.833838 -0.78825233 0.039851986 -4.7531137 -235.34741 0 2431200 -235.34741 -235.34741 -2.4578145 -2.3002923 -2.1750368 -2.8981144 -235.34741 0 2431300 -235.34742 -235.34742 -0.041622833 0.019922273 -0.15948679 0.014696016 -235.34742 0 2431400 -235.34742 -235.34742 -0.01290447 -0.011676744 -0.023998463 -0.0030382031 -235.34742 0 2431500 -235.34742 -235.34742 -0.013624571 -0.0055120109 -0.020936776 -0.014424926 -235.34742 0 2431600 -235.34742 -235.34742 -0.0062286554 -0.0019724864 -0.0035659087 -0.013147571 -235.34742 0 2431700 -235.34742 -235.34742 -0.0061295437 -0.0040943639 -0.0039328049 -0.010361462 -235.34742 0 2431800 -235.34742 -235.34742 -0.0031299839 -0.0043737968 -0.006994871 0.0019787161 -235.34742 0 2431900 -235.34742 -235.34742 0.0066690547 0.0072123103 0.00653044 0.0062644138 -235.34742 0 2432000 -235.34742 -235.34742 0.0023022584 0.0020850513 0.002338771 0.002482953 -235.34742 0 2432051 -235.34742 -235.34742 -0.0001128048 0.00019095575 -0.0012820896 0.00075271948 -235.34742 0 Loop time of 0.509991 on 1 procs for 1209 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.347195115 -235.347424367 -235.347424367 Force two-norm initial, final = 0.0643716 3.36557e-06 Force max component initial, final = 0.0472122 2.74459e-06 Final line search alpha, max atom move = 1 2.74459e-06 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2913 | 0.2913 | 0.2913 | 0.0 | 57.12 Neigh | 0.12696 | 0.12696 | 0.12696 | 0.0 | 24.89 Comm | 0.028419 | 0.028419 | 0.028419 | 0.0 | 5.57 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.04 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.21 Other | | 0.06206 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 614 Dangerous builds = 544 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2432051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2432051 -235.34456 -235.34456 101.88903 74.340834 64.786018 166.54024 -235.34456 0 2432100 -235.34522 -235.34522 3.9626502 5.6476885 6.8571973 -0.6169353 -235.34522 0 2432200 -235.34527 -235.34527 -7.5348744 -7.0206067 -6.6239529 -8.9600635 -235.34527 0 2432300 -235.3453 -235.3453 -2.9166711 -5.064553 -6.5192403 2.8337802 -235.3453 0 2432400 -235.34532 -235.34532 2.2430351 3.2893676 3.9980514 -0.55831352 -235.34532 0 2432500 -235.34542 -235.34542 -3.493908 -0.54888675 0.91434347 -10.847181 -235.34542 0 2432600 -235.34546 -235.34546 -0.71401449 -0.54116819 -0.91185801 -0.68901727 -235.34546 0 2432700 -235.34546 -235.34546 -0.25938356 0.026462367 0.36877392 -1.173387 -235.34546 0 2432800 -235.34546 -235.34546 -0.17913699 -0.155672 -0.16568738 -0.2160516 -235.34546 0 2432900 -235.34546 -235.34546 0.0070791046 -0.0011711915 0.013098901 0.0093096041 -235.34546 0 2433000 -235.34546 -235.34546 0.010105361 0.023109325 0.024384112 -0.017177355 -235.34546 0 2433100 -235.34546 -235.34546 0.012169005 0.029415581 0.018233513 -0.01114208 -235.34546 0 2433200 -235.34546 -235.34546 0.0001483608 0.00017710257 0.00045780839 -0.00018982857 -235.34546 0 2433300 -235.34546 -235.34546 0.00014096557 8.6043381e-05 0.00018146929 0.00015538405 -235.34546 0 2433400 -235.34546 -235.34546 3.6199537e-07 -8.4808612e-06 3.7171794e-07 9.1951294e-06 -235.34546 0 2433491 -235.34546 -235.34546 3.4426012e-07 5.6722425e-07 -1.126694e-07 5.782255e-07 -235.34546 0 Loop time of 0.645596 on 1 procs for 1440 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.344559388 -235.345461145 -235.345461145 Force two-norm initial, final = 0.41716 3.53502e-09 Force max component initial, final = 0.35647 1.23756e-09 Final line search alpha, max atom move = 1 1.23756e-09 Iterations, force evaluations = 1440 2878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34039 | 0.34039 | 0.34039 | 0.0 | 52.73 Neigh | 0.19382 | 0.19382 | 0.19382 | 0.0 | 30.02 Comm | 0.042652 | 0.042652 | 0.042652 | 0.0 | 6.61 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.04 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.18 Other | | 0.06732 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 796 Dangerous builds = 693 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2433491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2433491 -235.33667 -235.33667 174.22401 123.79362 104.64847 294.22993 -235.33667 0 2433500 -235.33909 -235.33909 -26.229226 -35.544364 -4.4116204 -38.731695 -235.33909 0 2433600 -235.33954 -235.33954 3.9131383 5.6109256 6.4936326 -0.36514313 -235.33954 0 2433700 -235.33959 -235.33959 -8.0104895 -7.455425 -7.0820987 -9.4939449 -235.33959 0 2433800 -235.33962 -235.33962 -3.7393686 -6.5495066 -7.9679705 3.2993713 -235.33962 0 2433900 -235.33966 -235.33966 2.7652946 4.0400996 4.6830679 -0.42728361 -235.33966 0 2434000 -235.33968 -235.33968 -5.633018 -5.1772444 -4.8870998 -6.8347098 -235.33968 0 2434100 -235.3397 -235.3397 -2.240392 -4.1656544 -5.1252702 2.5697487 -235.3397 0 2434200 -235.33973 -235.33973 0.054207522 2.0170044 3.0156298 -4.8700116 -235.33973 0 2434300 -235.33991 -235.33991 -1.7098594 -0.99273364 -0.63484445 -3.5020001 -235.33991 0 2434400 -235.33996 -235.33996 -0.015331886 -0.038525994 -0.0457274 0.038257738 -235.33996 0 2434500 -235.33996 -235.33996 1.19747 0.63860824 2.5327308 0.42107102 -235.33996 0 2434600 -235.33996 -235.33996 0.12709494 0.099966183 0.095982341 0.1853363 -235.33996 0 2434700 -235.33996 -235.33996 0.0019000164 0.0020975025 0.0021111298 0.0014914169 -235.33996 0 2434800 -235.33996 -235.33996 0.00030790789 3.8259317e-05 0.0004425468 0.00044291754 -235.33996 0 2434900 -235.33996 -235.33996 5.2931678e-05 -0.00010040695 -0.00016055698 0.00041975896 -235.33996 0 2435000 -235.33996 -235.33996 -5.8821332e-09 -7.3020592e-08 -1.2477622e-07 1.8015041e-07 -235.33996 0 2435028 -235.33996 -235.33996 4.1386394e-08 2.0608547e-08 -9.310565e-09 1.128612e-07 -235.33996 0 Loop time of 0.724804 on 1 procs for 1537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.336669306 -235.339963297 -235.339963297 Force two-norm initial, final = 0.726652 2.47779e-10 Force max component initial, final = 0.629939 2.41608e-10 Final line search alpha, max atom move = 1 2.41608e-10 Iterations, force evaluations = 1537 3073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35023 | 0.35023 | 0.35023 | 0.0 | 48.32 Neigh | 0.2523 | 0.2523 | 0.2523 | 0.0 | 34.81 Comm | 0.045207 | 0.045207 | 0.045207 | 0.0 | 6.24 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.04 Modify | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.17 Other | | 0.07555 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1326 Dangerous builds = 1178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2435028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2435028 -235.33011 -235.33011 166.76227 120.18169 103.51998 276.58514 -235.33011 0 2435100 -235.33222 -235.33222 0.96604315 0.65326743 0.51346532 1.7313967 -235.33222 0 2435200 -235.33226 -235.33226 0.36873192 -0.54058222 -0.91185467 2.5586326 -235.33226 0 2435300 -235.3323 -235.3323 2.6278552 2.4793767 2.4762823 2.9279067 -235.3323 0 2435400 -235.33232 -235.33232 1.1273479 1.3706262 1.4512899 0.56012772 -235.33232 0 2435500 -235.33232 -235.33232 -0.0055736167 0.011867885 -0.072469323 0.043880588 -235.33232 0 2435600 -235.33232 -235.33232 -0.21028758 -0.17525304 0.041455932 -0.49706563 -235.33232 0 2435700 -235.33232 -235.33232 -0.04215874 -0.10148915 -0.024742843 -0.00024422871 -235.33232 0 2435800 -235.33232 -235.33232 0.015362181 0.018985206 0.021327151 0.0057741856 -235.33232 0 2435884 -235.33232 -235.33232 -0.00026416102 0.00051250465 0.00058725023 -0.001892238 -235.33232 0 Loop time of 0.343259 on 1 procs for 856 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 = -235.330111187 -235.332319308 -235.332319308 Force two-norm initial, final = 0.688665 4.5116e-06 Force max component initial, final = 0.59242 4.05273e-06 Final line search alpha, max atom move = 1 4.05273e-06 Iterations, force evaluations = 856 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20215 | 0.20215 | 0.20215 | 0.0 | 58.89 Neigh | 0.076084 | 0.076084 | 0.076084 | 0.0 | 22.17 Comm | 0.019318 | 0.019318 | 0.019318 | 0.0 | 5.63 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.04 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.24 Other | | 0.04477 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 427 Dangerous builds = 354 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2435884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2435884 -235.31691 -235.31691 136.46474 83.984276 99.6683 225.74165 -235.31691 0 2435900 -235.31778 -235.31778 -18.090237 -12.096552 -9.5862488 -32.58791 -235.31778 0 2436000 -235.31803 -235.31803 0.72988114 0.24950244 0.12848575 1.8116552 -235.31803 0 2436100 -235.31806 -235.31806 -4.4494047 -4.7713486 -4.7580626 -3.818803 -235.31806 0 2436200 -235.31807 -235.31807 -0.047774373 -0.12252245 -0.01808443 -0.0027162376 -235.31807 0 2436300 -235.31807 -235.31807 -0.11074856 -0.080035953 -0.031631409 -0.22057832 -235.31807 0 2436400 -235.31807 -235.31807 -0.073543544 -0.14651201 -0.036840143 -0.037278478 -235.31807 0 2436500 -235.31807 -235.31807 -0.050979147 -0.081755694 -0.07663243 0.0054506846 -235.31807 0 2436600 -235.31807 -235.31807 0.012668443 0.0037048616 0.017226038 0.017074429 -235.31807 0 2436700 -235.31807 -235.31807 -0.0023941285 -0.003281746 0.0032250054 -0.0071256449 -235.31807 0 2436725 -235.31807 -235.31807 0.00044191947 0.0022974037 0.0075571536 -0.0085287988 -235.31807 0 Loop time of 0.2899 on 1 procs for 841 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 = -235.316909276 -235.318074629 -235.318074629 Force two-norm initial, final = 0.562335 2.68335e-05 Force max component initial, final = 0.48369 1.82735e-05 Final line search alpha, max atom move = 1 1.82735e-05 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18571 | 0.18571 | 0.18571 | 0.0 | 64.06 Neigh | 0.04737 | 0.04737 | 0.04737 | 0.0 | 16.34 Comm | 0.015847 | 0.015847 | 0.015847 | 0.0 | 5.47 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.05 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.25 Other | | 0.04011 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 261 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2436725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2436725 -235.29402 -235.29402 112.95849 49.759667 89.41295 199.70286 -235.29402 0 2436800 -235.29463 -235.29463 9.0039588 4.8721249 4.5264338 17.613318 -235.29463 0 2436900 -235.29472 -235.29472 -9.5078 -11.749746 -11.801123 -4.9725308 -235.29472 0 2437000 -235.29476 -235.29476 -3.7573082 -1.3819092 -1.1712191 -8.7187963 -235.29476 0 2437100 -235.29479 -235.29479 3.8524476 2.3682184 2.239657 6.9494674 -235.29479 0 2437200 -235.2948 -235.2948 -4.7284113 -5.7803656 -5.7993057 -2.6055624 -235.2948 0 2437300 -235.29482 -235.29482 -1.7649029 -0.31765917 -0.20137869 -4.7756707 -235.29482 0 2437400 -235.29483 -235.29483 2.654787 1.6250233 1.5359752 4.8033625 -235.29483 0 2437500 -235.29483 -235.29483 -2.6497185 -3.3870535 -3.4062947 -1.1558075 -235.29483 0 2437600 -235.29484 -235.29484 -0.82117995 0.45322801 0.54515694 -3.4619248 -235.29484 0 2437700 -235.2949 -235.2949 -0.78463334 0.042340997 0.10091131 -2.4971523 -235.2949 0 2437800 -235.29491 -235.29491 1.2109727 2.4350775 0.0710347 1.126806 -235.29491 0 2437900 -235.29491 -235.29491 0.17827363 -0.17278537 0.1778321 0.52977414 -235.29491 0 2438000 -235.29491 -235.29491 -0.063379678 0.13001658 -0.18750196 -0.13265365 -235.29491 0 2438100 -235.29491 -235.29491 -0.033939844 -0.021290746 0.0053282226 -0.085857007 -235.29491 0 2438200 -235.29491 -235.29491 -0.012397476 -1.6179297e-05 -0.012840661 -0.024335587 -235.29491 0 2438300 -235.29491 -235.29491 -0.0068953957 -0.0032687083 -0.0076239571 -0.0097935219 -235.29491 0 2438358 -235.29491 -235.29491 -0.007691053 -0.0055995527 -0.0076027235 -0.0098708828 -235.29491 0 Loop time of 0.825596 on 1 procs for 1633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.29402492 -235.294911599 -235.294911599 Force two-norm initial, final = 0.48451 3.0112e-05 Force max component initial, final = 0.428011 2.11539e-05 Final line search alpha, max atom move = 1 2.11539e-05 Iterations, force evaluations = 1633 3266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37644 | 0.37644 | 0.37644 | 0.0 | 45.60 Neigh | 0.31082 | 0.31082 | 0.31082 | 0.0 | 37.65 Comm | 0.052757 | 0.052757 | 0.052757 | 0.0 | 6.39 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.03 Modify | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 0.17 Other | | 0.08396 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1615 Dangerous builds = 1440 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2438358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2438358 -235.32357 -235.32357 -85.064809 -43.204833 -26.312677 -185.67692 -235.32357 0 2438400 -235.32411 -235.32411 -22.017511 -9.946629 -9.9394623 -46.166442 -235.32411 0 2438500 -235.32463 -235.32463 2.40311 -1.1999389 -1.2068322 9.616101 -235.32463 0 2438600 -235.32472 -235.32472 -0.637651 -0.22478645 -0.21963381 -1.4685328 -235.32472 0 2438700 -235.32472 -235.32472 0.020414402 -0.013575754 0.03817216 0.036646799 -235.32472 0 2438800 -235.32472 -235.32472 0.093029377 0.13439651 0.15997748 -0.015285856 -235.32472 0 2438900 -235.32472 -235.32472 0.047445023 0.040513634 0.11174015 -0.0099187165 -235.32472 0 2439000 -235.32472 -235.32472 0.010831177 0.010297493 -0.0089187561 0.031114794 -235.32472 0 2439100 -235.32472 -235.32472 -0.0038357876 -0.030804189 0.013584025 0.0057128011 -235.32472 0 2439200 -235.32472 -235.32472 -0.00024622315 -0.0002135923 -0.00028489837 -0.00024017879 -235.32472 0 2439300 -235.32472 -235.32472 1.1637479e-05 1.2367499e-05 1.0388731e-05 1.2156207e-05 -235.32472 0 2439391 -235.32472 -235.32472 -3.2386749e-08 -2.3104049e-08 -3.06927e-08 -4.3363498e-08 -235.32472 0 Loop time of 0.345351 on 1 procs for 1033 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.323572074 -235.324723511 -235.324723511 Force two-norm initial, final = 0.419446 1.24492e-10 Force max component initial, final = 0.398035 9.29759e-11 Final line search alpha, max atom move = 1 9.29759e-11 Iterations, force evaluations = 1033 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21009 | 0.21009 | 0.21009 | 0.0 | 60.83 Neigh | 0.066894 | 0.066894 | 0.066894 | 0.0 | 19.37 Comm | 0.020123 | 0.020123 | 0.020123 | 0.0 | 5.83 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.04 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.24 Other | | 0.04727 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 358 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2439391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2439391 -235.29524 -235.29524 85.01527 5.6397567 69.460897 179.94516 -235.29524 0 2439400 -235.29564 -235.29564 -14.179337 -23.316578 -6.9833023 -12.23813 -235.29564 0 2439500 -235.29598 -235.29598 2.658866 4.6136794 4.2468822 -0.88396352 -235.29598 0 2439600 -235.296 -235.296 -4.6520772 -3.9866541 -4.0667691 -5.9028083 -235.296 0 2439700 -235.29601 -235.29601 -1.784289 -3.8298337 -3.4455778 1.9225445 -235.29601 0 2439800 -235.29607 -235.29607 -3.3634882 -4.2190142 -4.0702006 -1.8012498 -235.29607 0 2439900 -235.29609 -235.29609 -0.83765397 -0.35561787 -0.35456817 -1.8027759 -235.29609 0 2440000 -235.29609 -235.29609 -0.025959127 -0.15171799 0.0011256573 0.072714952 -235.29609 0 2440100 -235.29609 -235.29609 0.0072339295 0.015300661 -0.0016545995 0.0080557269 -235.29609 0 2440200 -235.29609 -235.29609 0.039122437 0.034359465 0.041103888 0.041903959 -235.29609 0 2440300 -235.29609 -235.29609 -0.0085300444 -0.010786213 -0.0017890208 -0.0130149 -235.29609 0 2440336 -235.29609 -235.29609 0.0018437942 0.0021177947 0.0084667427 -0.0050531547 -235.29609 0 Loop time of 0.443203 on 1 procs for 945 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 = -235.29524368 -235.296094467 -235.296094467 Force two-norm initial, final = 0.418498 2.17369e-05 Force max component initial, final = 0.385688 1.81471e-05 Final line search alpha, max atom move = 1 1.81471e-05 Iterations, force evaluations = 945 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21886 | 0.21886 | 0.21886 | 0.0 | 49.38 Neigh | 0.14391 | 0.14391 | 0.14391 | 0.0 | 32.47 Comm | 0.028024 | 0.028024 | 0.028024 | 0.0 | 6.32 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.05 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.19 Other | | 0.05138 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 674 Dangerous builds = 586 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2440336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2440336 -235.26347 -235.26347 103.61486 29.603667 61.953016 219.28789 -235.26347 0 2440400 -235.26471 -235.26471 -5.3281473 -1.0467253 -2.24651 -12.691207 -235.26471 0 2440500 -235.26477 -235.26477 4.9667675 1.6104229 2.5310734 10.758806 -235.26477 0 2440600 -235.26481 -235.26481 -7.0382112 -9.0470918 -8.4513595 -3.6161823 -235.26481 0 2440700 -235.2649 -235.2649 -22.847457 -16.647834 -18.497148 -33.397389 -235.2649 0 2440800 -235.26495 -235.26495 -11.080257 -9.4726964 -9.9899312 -13.778143 -235.26495 0 2440900 -235.26496 -235.26496 -0.059832223 -0.62360353 0.086540876 0.35756598 -235.26496 0 2441000 -235.26496 -235.26496 0.2140711 0.20176639 0.1378476 0.30259931 -235.26496 0 2441100 -235.26496 -235.26496 0.0049336633 0.00080080511 0.017010493 -0.003010308 -235.26496 0 2441200 -235.26496 -235.26496 0.017855812 0.017987632 0.030366128 0.0052136753 -235.26496 0 2441218 -235.26496 -235.26496 0.0037970449 0.0011753543 0.002158145 0.0080576353 -235.26496 0 Loop time of 0.4553 on 1 procs for 882 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.263466193 -235.264964518 -235.264964518 Force two-norm initial, final = 0.500139 3.45897e-05 Force max component initial, final = 0.470086 1.727e-05 Final line search alpha, max atom move = 1 1.727e-05 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21533 | 0.21533 | 0.21533 | 0.0 | 47.29 Neigh | 0.15916 | 0.15916 | 0.15916 | 0.0 | 34.96 Comm | 0.028902 | 0.028902 | 0.028902 | 0.0 | 6.35 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.18 Other | | 0.05092 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 752 Dangerous builds = 654 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2441218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2441218 -235.23866 -235.23866 140.95417 94.687852 53.163712 275.01095 -235.23866 0 2441300 -235.24134 -235.24134 -4.400354 -9.7014807 -8.5603988 5.0608174 -235.24134 0 2441400 -235.24139 -235.24139 3.3516561 5.629546 5.1508561 -0.72543394 -235.24139 0 2441500 -235.24142 -235.24142 -6.4202494 -5.6607779 -5.8261233 -7.773847 -235.24142 0 2441600 -235.24146 -235.24146 -2.0518142 -4.9709328 -4.3524917 3.1679818 -235.24146 0 2441700 -235.24148 -235.24148 2.3386359 3.7460001 3.4484121 -0.17850443 -235.24148 0 2441800 -235.24149 -235.24149 -3.8957623 -3.2520272 -3.3912682 -5.0439914 -235.24149 0 2441900 -235.2415 -235.2415 -1.6538543 -3.6269393 -3.212629 1.8780054 -235.2415 0 2442000 -235.24162 -235.24162 -0.27055618 0.12441431 -0.24816237 -0.68792048 -235.24162 0 2442100 -235.24163 -235.24163 -0.52205703 -1.7196478 0.76675523 -0.6132785 -235.24163 0 2442200 -235.24163 -235.24163 0.37244173 0.73878182 0.032287817 0.34625555 -235.24163 0 2442300 -235.24163 -235.24163 -0.0024731311 -0.0090019389 -0.0022740493 0.0038565948 -235.24163 0 2442400 -235.24163 -235.24163 -0.0021883191 -0.0061318741 0.00051718444 -0.00095026777 -235.24163 0 2442500 -235.24163 -235.24163 -0.00071856847 -0.010711115 0.0060952939 0.0024601156 -235.24163 0 2442541 -235.24163 -235.24163 9.4218637e-05 7.7456141e-05 7.589416e-05 0.00012930561 -235.24163 0 Loop time of 0.678962 on 1 procs for 1323 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 = -235.238659059 -235.241634774 -235.241634774 Force two-norm initial, final = 0.644881 5.34779e-07 Force max component initial, final = 0.589653 2.77209e-07 Final line search alpha, max atom move = 1 2.77209e-07 Iterations, force evaluations = 1323 2645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30161 | 0.30161 | 0.30161 | 0.0 | 44.42 Neigh | 0.26179 | 0.26179 | 0.26179 | 0.0 | 38.56 Comm | 0.044339 | 0.044339 | 0.044339 | 0.0 | 6.53 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.17 Other | | 0.06989 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1270 Dangerous builds = 1117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2442541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2442541 -235.23141 -235.23141 135.34542 122.59998 34.330821 249.10547 -235.23141 0 2442600 -235.23346 -235.23346 14.443804 7.24341 6.9398251 29.148176 -235.23346 0 2442700 -235.23366 -235.23366 -13.870076 -17.087971 -17.344777 -7.1774797 -235.23366 0 2442800 -235.23374 -235.23374 -4.6420549 -1.5975149 -1.3741979 -10.954452 -235.23374 0 2442900 -235.23381 -235.23381 1.5953784 -5.4282748 -6.018996 16.233406 -235.23381 0 2443000 -235.23395 -235.23395 3.8670565 -4.1108014 3.6790401 12.032931 -235.23395 0 2443100 -235.23397 -235.23397 -0.067228655 0.051626329 -0.3048801 0.051567809 -235.23397 0 2443200 -235.23397 -235.23397 -0.091681817 -0.086025883 -0.34701236 0.15799279 -235.23397 0 2443300 -235.23397 -235.23397 -0.10013784 -0.11126392 -0.0483144 -0.1408352 -235.23397 0 2443400 -235.23397 -235.23397 -0.021706907 -0.045823508 -0.011025469 -0.008271744 -235.23397 0 2443500 -235.23397 -235.23397 -0.005932142 -0.015275303 0.0055696575 -0.0080907809 -235.23397 0 2443600 -235.23397 -235.23397 -0.0017973511 -0.025294239 0.048115372 -0.028213187 -235.23397 0 2443700 -235.23397 -235.23397 -0.00010911087 -0.0084471896 0.0019811552 0.0061387018 -235.23397 0 2443800 -235.23397 -235.23397 0.0017023499 0.0015413937 0.004031598 -0.0004659421 -235.23397 0 2443900 -235.23397 -235.23397 -0.0012604603 0.0034760184 -0.0036168246 -0.0036405746 -235.23397 0 2444000 -235.23397 -235.23397 -0.0001118938 -0.012862611 0.00074794106 0.011778989 -235.23397 0 2444085 -235.23397 -235.23397 2.1507159e-06 -1.5354227e-05 2.4610939e-06 1.9345281e-05 -235.23397 0 Loop time of 0.667021 on 1 procs for 1544 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 = -235.231408092 -235.233974403 -235.233974403 Force two-norm initial, final = 0.610166 1.1314e-07 Force max component initial, final = 0.534265 4.14869e-08 Final line search alpha, max atom move = 1 4.14869e-08 Iterations, force evaluations = 1544 3085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38108 | 0.38108 | 0.38108 | 0.0 | 57.13 Neigh | 0.15899 | 0.15899 | 0.15899 | 0.0 | 23.84 Comm | 0.03961 | 0.03961 | 0.03961 | 0.0 | 5.94 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.04 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.20 Other | | 0.08572 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5862 Ave neighs/atom = 50.5345 Neighbor list builds = 739 Dangerous builds = 642 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2444085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2444085 -235.23291 -235.23291 31.453005 16.774339 13.547278 64.037396 -235.23291 0 2444100 -235.233 -235.233 -32.347209 -21.184771 -20.094574 -55.762281 -235.233 0 2444200 -235.23303 -235.23303 0.49171654 1.8903995 -1.6850294 1.2697796 -235.23303 0 2444300 -235.23303 -235.23303 0.037226438 -0.0072265413 0.048231645 0.070674211 -235.23303 0 2444399 -235.23303 -235.23303 -0.010995019 -0.011328571 -0.0066344307 -0.015022056 -235.23303 0 Loop time of 0.0996211 on 1 procs for 314 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 = -235.232905656 -235.233031415 -235.233031415 Force two-norm initial, final = 0.147006 5.62045e-05 Force max component initial, final = 0.137379 3.22246e-05 Final line search alpha, max atom move = 1 3.22246e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065975 | 0.065975 | 0.065975 | 0.0 | 66.23 Neigh | 0.01265 | 0.01265 | 0.01265 | 0.0 | 12.70 Comm | 0.0056951 | 0.0056951 | 0.0056951 | 0.0 | 5.72 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.05 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.33 Other | | 0.01492 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 58 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2444399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2444399 -235.23268 -235.23268 10.171537 4.3851141 4.8659979 21.263498 -235.23268 0 2444400 -235.23268 -235.23268 -5.8675007 -10.554586 -10.107161 3.0592454 -235.23268 0 2444500 -235.23269 -235.23269 -0.0063322514 -0.035242665 0.0049094066 0.011336504 -235.23269 0 2444600 -235.23269 -235.23269 0.010904312 0.017770998 0.0034228852 0.011519054 -235.23269 0 2444700 -235.23269 -235.23269 0.0083700176 0.010453479 -0.0010430093 0.015699583 -235.23269 0 2444800 -235.23269 -235.23269 0.0022895073 0.0017566638 0.0087449012 -0.0036330431 -235.23269 0 2444820 -235.23269 -235.23269 0.0051697428 0.0043496927 0.0054574941 0.0057020415 -235.23269 0 Loop time of 0.126263 on 1 procs for 421 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 = -235.232676396 -235.232689667 -235.232689667 Force two-norm initial, final = 0.0483714 1.93937e-05 Force max component initial, final = 0.0456186 1.22328e-05 Final line search alpha, max atom move = 1 1.22328e-05 Iterations, force evaluations = 421 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094462 | 0.094462 | 0.094462 | 0.0 | 74.81 Neigh | 0.0033162 | 0.0033162 | 0.0033162 | 0.0 | 2.63 Comm | 0.0063252 | 0.0063252 | 0.0063252 | 0.0 | 5.01 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.06 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.30 Other | | 0.0217 | | | 17.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 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 : 2444820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2444820 -235.23292 -235.23292 -7.0302301 -3.0447363 -3.3224205 -14.723533 -235.23292 0 2444900 -235.23293 -235.23293 -1.0315888 -1.5186397 -0.51837273 -1.0577539 -235.23293 0 2445000 -235.23293 -235.23293 -0.018356643 -0.013988977 -0.029753324 -0.011327629 -235.23293 0 2445100 -235.23293 -235.23293 -0.0040538094 -0.0061708605 -0.0039041514 -0.0020864162 -235.23293 0 2445200 -235.23293 -235.23293 0.00014608762 -0.00023654178 -0.00032532131 0.0010001259 -235.23293 0 2445300 -235.23293 -235.23293 0.0031762627 0.0031688978 0.0043191006 0.0020407896 -235.23293 0 2445400 -235.23293 -235.23293 -1.635349e-05 -1.5236e-05 -1.8337381e-05 -1.548709e-05 -235.23293 0 2445500 -235.23293 -235.23293 2.0144714e-07 3.6128667e-07 -6.0050718e-07 8.4356193e-07 -235.23293 0 2445567 -235.23293 -235.23293 -1.4029322e-08 -1.5051178e-08 -2.9953995e-08 2.9172066e-09 -235.23293 0 Loop time of 0.236134 on 1 procs for 747 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 = -235.232922973 -235.232929404 -235.232929404 Force two-norm initial, final = 0.0334738 8.7219e-11 Force max component initial, final = 0.0315883 6.4263e-11 Final line search alpha, max atom move = 1 6.4263e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17957 | 0.17957 | 0.17957 | 0.0 | 76.05 Neigh | 0.0042403 | 0.0042403 | 0.0042403 | 0.0 | 1.80 Comm | 0.011593 | 0.011593 | 0.011593 | 0.0 | 4.91 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.05 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.29 Other | | 0.03993 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2445567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2445567 -235.23366 -235.23366 -23.321178 -10.099171 -10.734475 -49.129888 -235.23366 0 2445600 -235.23369 -235.23369 -3.71042 -7.4912337 -8.056971 4.4169448 -235.23369 0 2445700 -235.23372 -235.23372 2.390927 3.524317 3.6893654 -0.040901386 -235.23372 0 2445800 -235.23373 -235.23373 -7.0816854 -5.2297531 -4.9389575 -11.076345 -235.23373 0 2445900 -235.23374 -235.23374 0.11319797 0.17926211 0.12754871 0.032783091 -235.23374 0 2446000 -235.23374 -235.23374 0.0075960114 0.026785515 -0.11432505 0.11032757 -235.23374 0 2446100 -235.23374 -235.23374 -0.0012415389 -0.0038831878 0.0013246591 -0.0011660881 -235.23374 0 2446187 -235.23374 -235.23374 3.1914561e-05 -0.00080973956 -0.00053381657 0.0014392998 -235.23374 0 Loop time of 0.303507 on 1 procs for 620 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 = -235.233664452 -235.233738804 -235.233738804 Force two-norm initial, final = 0.11151 3.85201e-06 Force max component initial, final = 0.105404 3.08806e-06 Final line search alpha, max atom move = 1 3.08806e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15729 | 0.15729 | 0.15729 | 0.0 | 51.82 Neigh | 0.09127 | 0.09127 | 0.09127 | 0.0 | 30.07 Comm | 0.018523 | 0.018523 | 0.018523 | 0.0 | 6.10 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.21 Other | | 0.03568 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 431 Dangerous builds = 393 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2446187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2446187 -235.23756 -235.23756 -95.062511 -86.214764 -21.531675 -177.44109 -235.23756 0 2446200 -235.2379 -235.2379 18.397588 27.881619 28.554092 -1.2429463 -235.2379 0 2446300 -235.23896 -235.23896 -5.5199823 -1.7897361 -2.4015426 -12.368668 -235.23896 0 2446400 -235.23899 -235.23899 5.7989185 4.8675495 5.0236464 7.5055596 -235.23899 0 2446500 -235.23902 -235.23902 -6.0363922 -7.5989274 -7.3391201 -3.1711291 -235.23902 0 2446600 -235.23903 -235.23903 -1.9570882 -0.22148284 -0.51192448 -5.1378574 -235.23903 0 2446700 -235.23904 -235.23904 2.7540016 1.522126 1.7310937 5.0087851 -235.23904 0 2446800 -235.23905 -235.23905 -2.9229155 -3.8163278 -3.6657927 -1.2866261 -235.23905 0 2446900 -235.23906 -235.23906 -0.93631944 0.47619083 0.23713699 -3.5222861 -235.23906 0 2447000 -235.23906 -235.23906 2.2446721 1.194542 1.3744822 4.1649922 -235.23906 0 2447100 -235.23912 -235.23912 -1.9564414 2.513195 1.470069 -9.8525883 -235.23912 0 2447200 -235.23913 -235.23913 -0.10668814 0.14584685 0.09622748 -0.56213876 -235.23913 0 2447300 -235.23913 -235.23913 -2.164561 -2.6606927 -1.5476975 -2.2852929 -235.23913 0 2447400 -235.23913 -235.23913 -0.011911774 -0.014968456 -0.010671194 -0.010095673 -235.23913 0 2447500 -235.23913 -235.23913 -0.017594952 -0.027094609 -0.0076241546 -0.018066091 -235.23913 0 2447600 -235.23913 -235.23913 -0.0013484779 -0.0015712029 -0.002086681 -0.00038754986 -235.23913 0 2447615 -235.23913 -235.23913 -5.5544509e-06 -0.00027699259 -4.5826399e-05 0.00030615563 -235.23913 0 Loop time of 1.10824 on 1 procs for 1428 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.237564054 -235.239134084 -235.239134084 Force two-norm initial, final = 0.432592 1.64189e-06 Force max component initial, final = 0.380669 6.56856e-07 Final line search alpha, max atom move = 1 6.56856e-07 Iterations, force evaluations = 1428 2855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49843 | 0.49843 | 0.49843 | 0.0 | 44.98 Neigh | 0.43016 | 0.43016 | 0.43016 | 0.0 | 38.82 Comm | 0.065707 | 0.065707 | 0.065707 | 0.0 | 5.93 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.03 Modify | 0.0012927 | 0.0012927 | 0.0012927 | 0.0 | 0.12 Other | | 0.1124 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1626 Dangerous builds = 1503 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2447615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2447615 -235.25668 -235.25668 -138.67716 -113.28601 -35.036363 -267.70909 -235.25668 0 2447700 -235.25871 -235.25871 16.55208 30.186597 26.842625 -7.3729812 -235.25871 0 2447800 -235.25934 -235.25934 -21.633249 -18.517582 -19.175897 -27.206268 -235.25934 0 2447900 -235.25955 -235.25955 -5.5235235 -12.802702 -10.828034 7.0601652 -235.25955 0 2448000 -235.25964 -235.25964 3.7368871 6.9132646 6.0426004 -1.7452038 -235.25964 0 2448100 -235.25969 -235.25969 -7.4808444 -6.4547698 -6.6964358 -9.2913276 -235.25969 0 2448200 -235.25972 -235.25972 -2.7576385 -6.2386759 -5.2738962 3.2396567 -235.25972 0 2448300 -235.25975 -235.25975 2.3777799 4.2691089 3.7384378 -0.87420688 -235.25975 0 2448400 -235.25989 -235.25989 4.7195681 11.969183 9.9480944 -7.7585731 -235.25989 0 2448500 -235.25993 -235.25993 -0.2875675 -0.17051846 -0.40032278 -0.29186125 -235.25993 0 2448600 -235.25994 -235.25994 -0.24686317 -0.29247892 -0.41233586 -0.035774718 -235.25994 0 2448700 -235.25994 -235.25994 -0.20283827 0.062338054 -0.060941347 -0.60991152 -235.25994 0 2448800 -235.25994 -235.25994 -0.0016732983 0.0031479802 -0.009770347 0.0016024718 -235.25994 0 2448900 -235.25994 -235.25994 0.0015593824 0.0016233566 0.00080219312 0.0022525976 -235.25994 0 2448987 -235.25994 -235.25994 -0.00038064982 -0.00026991772 -0.0005445282 -0.00032750355 -235.25994 0 Loop time of 0.882891 on 1 procs for 1372 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.256682572 -235.259935721 -235.259935721 Force two-norm initial, final = 0.638686 1.50016e-06 Force max component initial, final = 0.574197 1.16704e-06 Final line search alpha, max atom move = 1 1.16704e-06 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40948 | 0.40948 | 0.40948 | 0.0 | 46.38 Neigh | 0.32875 | 0.32875 | 0.32875 | 0.0 | 37.24 Comm | 0.056318 | 0.056318 | 0.056318 | 0.0 | 6.38 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.14 Other | | 0.08694 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1316 Dangerous builds = 1166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2448987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2448987 -235.28877 -235.28877 -109.43201 -50.584439 -50.755365 -226.95622 -235.28877 0 2449000 -235.28921 -235.28921 24.991282 43.060291 39.378102 -7.4645467 -235.28921 0 2449100 -235.29005 -235.29005 -22.584741 -19.377374 -19.813396 -28.563452 -235.29005 0 2449200 -235.29026 -235.29026 -4.7632558 -11.234165 -9.9378132 6.8822104 -235.29026 0 2449300 -235.29034 -235.29034 3.397258 6.2473944 5.6493173 -1.7049376 -235.29034 0 2449400 -235.29038 -235.29038 -6.196435 -5.3543022 -5.4762082 -7.7587946 -235.29038 0 2449500 -235.2904 -235.2904 -1.9576976 -4.5415606 -4.0162885 2.6847563 -235.2904 0 2449600 -235.29042 -235.29042 2.3057356 3.7571763 3.4469421 -0.28691157 -235.29042 0 2449700 -235.29048 -235.29048 -0.44536515 -1.1359327 -0.98728278 0.78712008 -235.29048 0 2449800 -235.29053 -235.29053 -1.948794 -0.32808163 -0.64935243 -4.8689478 -235.29053 0 2449900 -235.29053 -235.29053 1.4474034 1.580564 0.91132172 1.8503244 -235.29053 0 2450000 -235.29054 -235.29054 -0.058106345 -0.0402496 0.043865247 -0.17793468 -235.29054 0 2450100 -235.29054 -235.29054 0.082429783 0.14084025 0.061934254 0.044514844 -235.29054 0 2450200 -235.29054 -235.29054 -0.0019437318 0.0029798444 0.0051837892 -0.013994829 -235.29054 0 2450300 -235.29054 -235.29054 -0.00052079603 -8.4512805e-05 -0.00066612709 -0.00081174819 -235.29054 0 2450400 -235.29054 -235.29054 -2.1372018e-05 -0.00029656549 -0.00024307099 0.00047552043 -235.29054 0 2450500 -235.29054 -235.29054 -0.0013839386 -0.00034390133 -0.00053348057 -0.003274434 -235.29054 0 2450600 -235.29054 -235.29054 1.2792654e-05 2.1313966e-05 1.933752e-05 -2.2735232e-06 -235.29054 0 2450700 -235.29054 -235.29054 1.2392318e-09 -6.7762817e-08 -5.2806119e-08 1.2428663e-07 -235.29054 0 2450800 -235.29054 -235.29054 6.8835788e-09 -2.3945645e-08 1.5697301e-08 2.889908e-08 -235.29054 0 2450825 -235.29054 -235.29054 -2.9121697e-08 -2.7093816e-08 -3.0895017e-08 -2.9376259e-08 -235.29054 0 Loop time of 0.962812 on 1 procs for 1838 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 = -235.288774389 -235.290535155 -235.290535155 Force two-norm initial, final = 0.518401 1.08711e-10 Force max component initial, final = 0.486641 6.62255e-11 Final line search alpha, max atom move = 1 6.62255e-11 Iterations, force evaluations = 1838 3675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45643 | 0.45643 | 0.45643 | 0.0 | 47.41 Neigh | 0.33582 | 0.33582 | 0.33582 | 0.0 | 34.88 Comm | 0.061277 | 0.061277 | 0.061277 | 0.0 | 6.36 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.03 Modify | 0.0018177 | 0.0018177 | 0.0018177 | 0.0 | 0.19 Other | | 0.1071 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1399 Dangerous builds = 1303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2450825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2450825 -235.31933 -235.31933 -82.943966 -11.713689 -61.175969 -175.94224 -235.31933 0 2450900 -235.32003 -235.32003 20.340356 13.738466 13.755612 33.526991 -235.32003 0 2451000 -235.32009 -235.32009 1.3742614 2.9518941 2.8759069 -1.7050168 -235.32009 0 2451100 -235.32019 -235.32019 -8.3950992 -16.854529 -14.173897 5.8431287 -235.32019 0 2451200 -235.3202 -235.3202 -0.68380184 -0.42632593 0.12031939 -1.745399 -235.3202 0 2451300 -235.3202 -235.3202 -0.0094308891 -0.098620492 -0.012213575 0.0825414 -235.3202 0 2451400 -235.3202 -235.3202 0.030949568 -0.0031837425 0.04354306 0.052489385 -235.3202 0 2451500 -235.3202 -235.3202 0.010564268 0.016074807 0.01602203 -0.0004040343 -235.3202 0 2451600 -235.3202 -235.3202 0.0034530739 0.010952755 0.018883256 -0.019476789 -235.3202 0 2451700 -235.3202 -235.3202 0.0024986319 0.0049382362 0.0039198178 -0.0013621581 -235.3202 0 2451800 -235.3202 -235.3202 0.001056491 0.0013778085 0.0010188338 0.00077283077 -235.3202 0 2451886 -235.3202 -235.3202 8.975027e-06 5.1634202e-05 4.2035313e-05 -6.6744434e-05 -235.3202 0 Loop time of 0.435109 on 1 procs for 1061 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 = -235.319329791 -235.320201004 -235.320201004 Force two-norm initial, final = 0.404969 6.27748e-07 Force max component initial, final = 0.377177 1.43109e-07 Final line search alpha, max atom move = 0.5 7.15547e-08 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24869 | 0.24869 | 0.24869 | 0.0 | 57.16 Neigh | 0.10456 | 0.10456 | 0.10456 | 0.0 | 24.03 Comm | 0.025291 | 0.025291 | 0.025291 | 0.0 | 5.81 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.20 Other | | 0.05556 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 475 Dangerous builds = 422 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2451886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2451886 -235.34116 -235.34116 -103.55288 -40.665928 -87.752051 -182.24067 -235.34116 0 2451900 -235.34166 -235.34166 -24.207053 -19.618027 -15.799447 -37.203687 -235.34166 0 2452000 -235.34179 -235.34179 -1.9284881 -6.1580386 -6.7471889 7.1197631 -235.34179 0 2452100 -235.34195 -235.34195 0.4675745 0.6630623 0.68705799 0.052603214 -235.34195 0 2452200 -235.34197 -235.34197 -1.6620762 -1.7541075 -1.7778437 -1.4542774 -235.34197 0 2452300 -235.34197 -235.34197 0.071625274 0.029736663 0.0233927 0.16174646 -235.34197 0 2452400 -235.34197 -235.34197 0.14749439 0.017771786 0.22811417 0.19659721 -235.34197 0 2452500 -235.34197 -235.34197 0.053951676 0.006109518 0.031705267 0.12404024 -235.34197 0 2452600 -235.34197 -235.34197 -0.011105555 0.0098903938 -0.051275996 0.008068938 -235.34197 0 2452700 -235.34197 -235.34197 -0.0093892478 -0.030362887 0.0078591479 -0.0056640041 -235.34197 0 2452800 -235.34197 -235.34197 -0.024707914 -0.051233962 -0.0082966853 -0.014593094 -235.34197 0 2452900 -235.34197 -235.34197 -0.0085878063 -0.0086836609 -0.0058738061 -0.011205952 -235.34197 0 2453000 -235.34197 -235.34197 0.006084848 0.0098315479 0.0066106028 0.0018123934 -235.34197 0 2453100 -235.34197 -235.34197 0.0035372839 0.004933457 0.0031953884 0.0024830062 -235.34197 0 2453103 -235.34197 -235.34197 -0.00071603996 -0.0011694056 0.0019298997 -0.0029086139 -235.34197 0 Loop time of 0.495955 on 1 procs for 1217 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.341159312 -235.341973435 -235.341973435 Force two-norm initial, final = 0.445601 8.10784e-06 Force max component initial, final = 0.39062 6.23499e-06 Final line search alpha, max atom move = 1 6.23499e-06 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30777 | 0.30777 | 0.30777 | 0.0 | 62.06 Neigh | 0.089854 | 0.089854 | 0.089854 | 0.0 | 18.12 Comm | 0.027486 | 0.027486 | 0.027486 | 0.0 | 5.54 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.04 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.23 Other | | 0.0695 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 416 Dangerous builds = 378 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2453103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2453103 -235.35344 -235.35344 -130.21103 -78.394629 -102.07974 -210.15872 -235.35344 0 2453200 -235.35459 -235.35459 -4.1032525 -4.297745 -4.3136352 -3.6983773 -235.35459 0 2453300 -235.35461 -235.35461 -0.60798405 -1.1590614 -0.6651951 0.00030439995 -235.35461 0 2453400 -235.35461 -235.35461 -0.40764447 -0.91971534 -0.25380709 -0.049410977 -235.35461 0 2453500 -235.35461 -235.35461 0.043805057 -0.065788898 0.095475986 0.10172808 -235.35461 0 2453600 -235.35461 -235.35461 0.0086425233 0.0059682404 0.007389186 0.012570143 -235.35461 0 2453700 -235.35461 -235.35461 -0.00052782948 -0.00058515559 -0.0001855388 -0.00081279405 -235.35461 0 2453800 -235.35461 -235.35461 4.2639831e-05 -6.6144071e-07 2.956928e-05 9.9011654e-05 -235.35461 0 2453868 -235.35461 -235.35461 0.00012671855 0.00010546663 0.00014420891 0.0001304801 -235.35461 0 Loop time of 0.272221 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.353438108 -235.354614172 -235.354614172 Force two-norm initial, final = 0.531572 4.74445e-07 Force max component initial, final = 0.450371 3.09006e-07 Final line search alpha, max atom move = 1 3.09006e-07 Iterations, force evaluations = 765 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18692 | 0.18692 | 0.18692 | 0.0 | 68.66 Neigh | 0.02861 | 0.02861 | 0.02861 | 0.0 | 10.51 Comm | 0.01474 | 0.01474 | 0.01474 | 0.0 | 5.41 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.05 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.25 Other | | 0.04116 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 163 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2453868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2453868 -235.35914 -235.35914 -160.00967 -113.36094 -113.91243 -252.75564 -235.35914 0 2453900 -235.36102 -235.36102 -6.1151026 -8.6837191 -9.7824321 0.12084332 -235.36102 0 2454000 -235.36111 -235.36111 -8.6283678 -7.8055746 -7.4493848 -10.630144 -235.36111 0 2454100 -235.36115 -235.36115 -3.1253764 -6.0569355 -7.169728 3.8505343 -235.36115 0 2454200 -235.36118 -235.36118 2.5721158 4.1459157 4.7293639 -1.1589323 -235.36118 0 2454300 -235.36129 -235.36129 2.2569727 3.0814796 3.3974152 0.2920233 -235.36129 0 2454400 -235.3613 -235.3613 -3.1119389 -2.6556476 -2.4558911 -4.2242782 -235.3613 0 2454500 -235.36131 -235.36131 -1.3526973 -2.6458596 -3.1560526 1.7438203 -235.36131 0 2454600 -235.36132 -235.36132 2.4786206 3.1276207 3.3707298 0.93751112 -235.36132 0 2454700 -235.36133 -235.36133 -2.6489858 -2.1451201 -1.9284441 -3.8733932 -235.36133 0 2454800 -235.36133 -235.36133 -1.272495 -2.3782342 -2.8158099 1.3765593 -235.36133 0 2454900 -235.36134 -235.36134 2.7977526 3.2745358 3.4478495 1.6708725 -235.36134 0 2455000 -235.36145 -235.36145 -0.40676692 -0.31130319 -0.29261511 -0.61638247 -235.36145 0 2455100 -235.36146 -235.36146 -0.27739295 0.63028339 -1.3011562 -0.16130603 -235.36146 0 2455200 -235.36146 -235.36146 0.18930473 0.40779861 0.21250758 -0.052392005 -235.36146 0 2455300 -235.36146 -235.36146 -0.0013141411 -0.0067060374 -0.0094302345 0.012193849 -235.36146 0 2455400 -235.36146 -235.36146 0.010973626 0.014711261 0.0087941014 0.0094155152 -235.36146 0 2455500 -235.36146 -235.36146 0.0012873338 -0.005147497 0.0028820608 0.0061274377 -235.36146 0 2455600 -235.36146 -235.36146 0.00074395141 0.00039129326 -0.00075563125 0.0025961922 -235.36146 0 2455700 -235.36146 -235.36146 0.00013955914 -0.00022764036 0.00045423759 0.00019208018 -235.36146 0 2455767 -235.36146 -235.36146 -0.00049158058 -0.00034743207 -0.00080697434 -0.00032033533 -235.36146 0 Loop time of 1.13938 on 1 procs for 1899 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.359139779 -235.361457393 -235.361457393 Force two-norm initial, final = 0.646691 2.02923e-06 Force max component initial, final = 0.541509 1.72842e-06 Final line search alpha, max atom move = 1 1.72842e-06 Iterations, force evaluations = 1899 3796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53982 | 0.53982 | 0.53982 | 0.0 | 47.38 Neigh | 0.41756 | 0.41756 | 0.41756 | 0.0 | 36.65 Comm | 0.067538 | 0.067538 | 0.067538 | 0.0 | 5.93 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.03 Modify | 0.001786 | 0.001786 | 0.001786 | 0.0 | 0.16 Other | | 0.1123 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1838 Dangerous builds = 1637 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2455767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2455767 -235.36368 -235.36368 -157.03683 -110.55069 -101.7344 -258.8254 -235.36368 0 2455800 -235.36615 -235.36615 -5.5661993 -11.029739 -7.382825 1.7139665 -235.36615 0 2455900 -235.36622 -235.36622 3.5033067 5.35373 6.4059913 -1.2498012 -235.36622 0 2456000 -235.36626 -235.36626 -7.7017169 -7.0477128 -6.6518901 -9.4055478 -235.36626 0 2456100 -235.3663 -235.3663 -3.1552648 -5.6534212 -7.1124551 3.3000817 -235.3663 0 2456200 -235.36633 -235.36633 2.4569617 3.7205242 4.4537463 -0.8033854 -235.36633 0 2456300 -235.36636 -235.36636 -5.3173285 -4.798085 -4.4807318 -6.6731685 -235.36636 0 2456400 -235.36637 -235.36637 -1.9364786 -3.621575 -4.6255399 2.4376792 -235.36637 0 2456500 -235.3664 -235.3664 1.5194257 2.4249493 2.9611366 -0.82780885 -235.3664 0 2456600 -235.36655 -235.36655 -18.196201 -15.765129 -14.34378 -24.479695 -235.36655 0 2456700 -235.3666 -235.3666 0.48955776 2.5443592 3.2202198 -4.2959058 -235.3666 0 2456800 -235.3666 -235.3666 -0.0041596097 -0.044591019 0.08334048 -0.05122829 -235.3666 0 2456900 -235.3666 -235.3666 0.10195385 0.13253655 0.093244942 0.08008007 -235.3666 0 2457000 -235.3666 -235.3666 0.00024421364 0.0006451172 0.00083060799 -0.00074308426 -235.3666 0 2457100 -235.3666 -235.3666 0.00010198708 0.00010048325 9.9510241e-05 0.00010596775 -235.3666 0 2457200 -235.3666 -235.3666 -1.3866864e-05 -1.8788395e-05 -2.05574e-05 -2.2547972e-06 -235.3666 0 2457300 -235.3666 -235.3666 -4.7594618e-06 -4.049519e-06 -4.5939851e-06 -5.6348814e-06 -235.3666 0 2457400 -235.3666 -235.3666 -2.8441088e-08 -8.7507831e-08 -6.8538405e-08 7.072297e-08 -235.3666 0 2457411 -235.3666 -235.3666 1.8973807e-08 5.7454245e-08 4.8098217e-08 -4.863104e-08 -235.3666 0 Loop time of 0.953681 on 1 procs for 1644 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.363678081 -235.366603239 -235.366603239 Force two-norm initial, final = 0.647332 2.30751e-10 Force max component initial, final = 0.5543 1.22972e-10 Final line search alpha, max atom move = 1 1.22972e-10 Iterations, force evaluations = 1644 3284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46348 | 0.46348 | 0.46348 | 0.0 | 48.60 Neigh | 0.33375 | 0.33375 | 0.33375 | 0.0 | 35.00 Comm | 0.063908 | 0.063908 | 0.063908 | 0.0 | 6.70 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.03 Modify | 0.001446 | 0.001446 | 0.001446 | 0.0 | 0.15 Other | | 0.09081 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1416 Dangerous builds = 1245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2457411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2457411 -235.3649 -235.3649 -95.062266 -63.005461 -72.524364 -149.65697 -235.3649 0 2457500 -235.36554 -235.36554 3.7822649 0.45395403 -2.7959904 13.688831 -235.36554 0 2457600 -235.3656 -235.3656 -1.9746967 -1.7568441 -1.782847 -2.384399 -235.3656 0 2457700 -235.36561 -235.36561 -0.19834399 0.32588305 -0.69289894 -0.22801609 -235.36561 0 2457800 -235.36561 -235.36561 -0.0047701912 -0.038507224 -0.039487225 0.063683875 -235.36561 0 2457900 -235.36561 -235.36561 -0.048616982 -0.0048917749 -0.077953645 -0.063005527 -235.36561 0 2458000 -235.36561 -235.36561 -0.031831834 -0.060511807 -0.055846704 0.020863008 -235.36561 0 2458100 -235.36561 -235.36561 -0.064472754 -0.10207072 -0.014744344 -0.076603198 -235.36561 0 2458200 -235.36561 -235.36561 0.024187547 0.059281128 0.0074341439 0.0058473702 -235.36561 0 2458300 -235.36561 -235.36561 0.011394579 -0.0060414916 0.030675604 0.0095496248 -235.36561 0 2458400 -235.36561 -235.36561 0.006543413 0.013705844 -0.0059631388 0.011887534 -235.36561 0 2458500 -235.36561 -235.36561 0.0003308327 -0.0016367872 0.0011145882 0.0015146971 -235.36561 0 2458526 -235.36561 -235.36561 0.00064036498 0.00061746186 0.0006511237 0.00065250938 -235.36561 0 Loop time of 0.420421 on 1 procs for 1115 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 = -235.364895691 -235.365613652 -235.365613652 Force two-norm initial, final = 0.383495 2.48021e-06 Force max component initial, final = 0.32038 1.39693e-06 Final line search alpha, max atom move = 1 1.39693e-06 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2883 | 0.2883 | 0.2883 | 0.0 | 68.57 Neigh | 0.043271 | 0.043271 | 0.043271 | 0.0 | 10.29 Comm | 0.022055 | 0.022055 | 0.022055 | 0.0 | 5.25 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.04 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.26 Other | | 0.06553 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 209 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2458526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2458526 -235.35173 -235.35173 -3.0294521 -10.446597 -23.991647 25.349888 -235.35173 0 2458600 -235.35187 -235.35187 -10.446572 -9.7625098 -8.9945954 -12.58261 -235.35187 0 2458700 -235.35191 -235.35191 -2.1869459 -3.7012182 -5.4448038 2.5851844 -235.35191 0 2458800 -235.35192 -235.35192 2.8971782 3.2246446 3.6408235 1.8260664 -235.35192 0 2458900 -235.35193 -235.35193 -0.18215894 0.24815277 -0.91185794 0.11722836 -235.35193 0 2459000 -235.35193 -235.35193 0.085049049 0.065775605 0.081738093 0.10763345 -235.35193 0 2459100 -235.35193 -235.35193 0.012413869 0.0082163594 0.010885089 0.018140158 -235.35193 0 2459116 -235.35193 -235.35193 0.0091214166 0.028184593 -0.0035954978 0.0027751546 -235.35193 0 Loop time of 0.339673 on 1 procs for 590 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 = -235.351725314 -235.351934192 -235.351934192 Force two-norm initial, final = 0.084541 6.48588e-05 Force max component initial, final = 0.0542565 6.03277e-05 Final line search alpha, max atom move = 1 6.03277e-05 Iterations, force evaluations = 590 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1548 | 0.1548 | 0.1548 | 0.0 | 45.57 Neigh | 0.12674 | 0.12674 | 0.12674 | 0.0 | 37.31 Comm | 0.021658 | 0.021658 | 0.021658 | 0.0 | 6.38 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.16 Other | | 0.03584 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 530 Dangerous builds = 467 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2459116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2459116 -235.32807 -235.32807 132.0941 67.971993 82.801566 245.50874 -235.32807 0 2459200 -235.3312 -235.3312 -15.379633 -14.318201 -13.520585 -18.300112 -235.3312 0 2459300 -235.33133 -235.33133 -6.9215605 -11.315267 -14.98675 5.5373354 -235.33133 0 2459400 -235.33142 -235.33142 4.6579258 6.3577222 7.7884515 -0.17239613 -235.33142 0 2459500 -235.33177 -235.33177 -4.7797233 -5.04248 -5.2567179 -4.039972 -235.33177 0 2459600 -235.33191 -235.33191 1.3338545 -0.21779811 1.5945604 2.6248013 -235.33191 0 2459700 -235.33192 -235.33192 -0.14667402 0.19661826 -0.70588296 0.069242648 -235.33192 0 2459800 -235.33193 -235.33193 0.016756777 0.015208857 0.013555051 0.021506425 -235.33193 0 2459900 -235.33193 -235.33193 0.027132684 0.0093786737 -0.0068233925 0.07884277 -235.33193 0 2460000 -235.33193 -235.33193 0.0063999922 0.013909417 0.0049891371 0.00030142268 -235.33193 0 2460100 -235.33193 -235.33193 0.014344925 0.014497894 0.0085184674 0.020018414 -235.33193 0 2460200 -235.33193 -235.33193 0.0039490339 0.016270143 0.023845546 -0.028268587 -235.33193 0 2460300 -235.33193 -235.33193 0.042545349 0.047957214 0.052750847 0.026927986 -235.33193 0 2460399 -235.33193 -235.33193 0.0053253438 0.0083989614 0.011302499 -0.0037254285 -235.33193 0 Loop time of 0.576501 on 1 procs for 1283 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328068206 -235.331925473 -235.331925473 Force two-norm initial, final = 0.5842 3.13963e-05 Force max component initial, final = 0.525472 2.41979e-05 Final line search alpha, max atom move = 1 2.41979e-05 Iterations, force evaluations = 1283 2565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30845 | 0.30845 | 0.30845 | 0.0 | 53.50 Neigh | 0.16152 | 0.16152 | 0.16152 | 0.0 | 28.02 Comm | 0.035013 | 0.035013 | 0.035013 | 0.0 | 6.07 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.20 Other | | 0.07016 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 739 Dangerous builds = 627 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2460399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2460399 -235.31278 -235.31278 232.7033 130.44663 167.93973 399.72354 -235.31278 0 2460400 -235.31301 -235.31301 -51.161862 -138.7132 -106.49564 91.723257 -235.31301 0 2460500 -235.31924 -235.31924 8.3287208 12.349173 13.510071 -0.87308169 -235.31924 0 2460600 -235.31945 -235.31945 -15.855179 -14.638008 -14.304401 -18.62313 -235.31945 0 2460700 -235.3196 -235.3196 -6.756099 -12.470265 -14.260795 6.4627635 -235.3196 0 2460800 -235.31975 -235.31975 -5.1720791 -2.1339138 -1.2329774 -12.149346 -235.31975 0 2460900 -235.31983 -235.31983 5.8527749 2.8902216 2.0256888 12.642414 -235.31983 0 2461000 -235.31988 -235.31988 -9.5159764 -11.4998 -12.120858 -4.927271 -235.31988 0 2461100 -235.31993 -235.31993 -3.8920346 -1.5941708 -0.93351421 -9.1484189 -235.31993 0 2461200 -235.31997 -235.31997 4.5501246 2.3073005 1.670275 9.6727985 -235.31997 0 2461300 -235.32001 -235.32001 -7.4760246 -9.0369164 -9.5171578 -3.8739997 -235.32001 0 2461400 -235.32004 -235.32004 -3.1904511 -1.3164261 -0.78785598 -7.4670712 -235.32004 0 2461500 -235.32007 -235.32007 3.8887899 2.1462264 1.6604732 7.8596701 -235.32007 0 2461600 -235.32009 -235.32009 -6.0477225 -7.270515 -7.6432361 -3.2294164 -235.32009 0 2461700 -235.32011 -235.32011 -2.8536591 -1.144112 -0.66745167 -6.7494135 -235.32011 0 2461800 -235.32013 -235.32013 3.4857496 2.1481573 1.7811496 6.5279418 -235.32013 0 2461900 -235.32015 -235.32015 -5.0990521 -6.0929833 -6.3944247 -2.8097481 -235.32015 0 2462000 -235.32016 -235.32016 -2.3345941 -0.82239187 -0.40380079 -5.7775897 -235.32016 0 2462100 -235.32018 -235.32018 3.0479878 1.8294968 1.4975311 5.8169354 -235.32018 0 2462200 -235.32019 -235.32019 -4.4343357 -5.3021774 -5.5637945 -2.4370351 -235.32019 0 2462300 -235.3202 -235.3202 -1.8844974 -0.54763594 -0.17934122 -4.926515 -235.3202 0 2462400 -235.32022 -235.32022 2.7588192 1.6443412 1.3424499 5.2896663 -235.32022 0 2462500 -235.32023 -235.32023 -3.8559503 -4.6451724 -4.881195 -2.0414834 -235.32023 0 2462600 -235.32024 -235.32024 -1.5570131 -0.34119126 -0.0063653548 -4.3234826 -235.32024 0 2462700 -235.32025 -235.32025 2.7593068 1.7831595 1.5204334 4.9743275 -235.32025 0 2462800 -235.32026 -235.32026 -3.2974107 -4.047442 -4.270104 -1.5746861 -235.32026 0 2462900 -235.32026 -235.32026 -1.3015065 -0.15582749 0.15929498 -3.9079871 -235.32026 0 2463000 -235.32027 -235.32027 2.6546218 1.7643546 1.5260582 4.6734527 -235.32027 0 2463100 -235.32028 -235.32028 -2.8013624 -3.5005001 -3.7064964 -1.1970907 -235.32028 0 2463200 -235.32029 -235.32029 -1.0653336 0.055839925 0.36418668 -3.6160274 -235.32029 0 2463300 -235.3203 -235.3203 2.4500363 1.598656 1.3710643 4.3803887 -235.3203 0 2463400 -235.3203 -235.3203 -2.3821259 -3.0174622 -3.2036359 -0.92527959 -235.3203 0 2463500 -235.32031 -235.32031 -0.86231163 0.26416929 0.57405894 -3.4251631 -235.32031 0 2463600 -235.32032 -235.32032 -3.4539809 -5.9860966 -6.7050445 2.3291982 -235.32032 0 2463700 -235.32049 -235.32049 0.25479622 0.41615628 0.29825819 0.049974195 -235.32049 0 2463800 -235.32049 -235.32049 0.027646053 -0.031903581 0.070867172 0.043974568 -235.32049 0 2463900 -235.32049 -235.32049 -0.040073753 -0.055227656 -0.045351853 -0.019641751 -235.32049 0 2464000 -235.32049 -235.32049 0.0054189733 0.018649307 0.017546945 -0.019939332 -235.32049 0 2464100 -235.32049 -235.32049 0.00024503618 -0.00079063195 0.0006027218 0.0009230187 -235.32049 0 2464200 -235.32049 -235.32049 0.0046958557 0.0017177561 0.0075769689 0.004792842 -235.32049 0 2464300 -235.32049 -235.32049 -8.5112096e-05 -0.00016052965 -0.00015942242 6.4615777e-05 -235.32049 0 2464400 -235.32049 -235.32049 -1.0499156e-05 1.9879832e-05 1.6521239e-05 -6.7898539e-05 -235.32049 0 2464446 -235.32049 -235.32049 -6.2448994e-06 -6.6228542e-06 -7.0400679e-06 -5.071776e-06 -235.32049 0 Loop time of 2.91087 on 1 procs for 4047 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.31277789 -235.320488556 -235.320488556 Force two-norm initial, final = 0.982151 2.37101e-08 Force max component initial, final = 0.855921 1.50812e-08 Final line search alpha, max atom move = 1 1.50812e-08 Iterations, force evaluations = 4047 8093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1601 | 1.1601 | 1.1601 | 0.0 | 39.85 Neigh | 1.2951 | 1.2951 | 1.2951 | 0.0 | 44.49 Comm | 0.20783 | 0.20783 | 0.20783 | 0.0 | 7.14 Output | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.03 Modify | 0.0039496 | 0.0039496 | 0.0039496 | 0.0 | 0.14 Other | | 0.2431 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 5335 Dangerous builds = 4775 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2464446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2464446 -235.30758 -235.30758 179.34034 110.61948 130.07719 297.32436 -235.30758 0 2464500 -235.3096 -235.3096 5.6257167 8.6944678 9.2616167 -1.0789343 -235.3096 0 2464600 -235.3097 -235.3097 -10.628981 -9.6877783 -9.5117288 -12.687435 -235.3097 0 2464700 -235.30976 -235.30976 -4.0072467 -7.8440562 -8.5370811 4.3593973 -235.30976 0 2464800 -235.3098 -235.3098 3.1258008 4.9493976 5.2777292 -0.84972427 -235.3098 0 2464900 -235.30984 -235.30984 -6.4854214 -5.8920243 -5.7830326 -7.7812073 -235.30984 0 2465000 -235.30986 -235.30986 -2.3468873 -4.760023 -5.1865369 2.905898 -235.30986 0 2465100 -235.30988 -235.30988 2.3128799 3.6755759 3.9167366 -0.65367274 -235.30988 0 2465200 -235.3099 -235.3099 -4.5293066 -3.9887194 -3.8915582 -5.7076421 -235.3099 0 2465300 -235.30991 -235.30991 -1.8761668 -3.6933333 -4.0107298 2.0755627 -235.30991 0 2465400 -235.30992 -235.30992 2.3165311 3.2748426 3.44239 0.23236065 -235.30992 0 2465500 -235.30994 -235.30994 -3.3488913 -2.8502168 -2.7617688 -4.4346883 -235.30994 0 2465600 -235.30994 -235.30994 -1.4534847 -2.9649936 -3.2271446 1.831684 -235.30994 0 2465700 -235.30995 -235.30995 2.61678 3.3343532 3.458681 1.0573059 -235.30995 0 2465800 -235.30996 -235.30996 -2.7718707 -2.1893233 -2.0871704 -4.0391182 -235.30996 0 2465900 -235.30997 -235.30997 -1.3582114 -2.5982487 -2.8122346 1.3358492 -235.30997 0 2466000 -235.30997 -235.30997 3.1196048 3.6648388 3.7584948 1.9354807 -235.30997 0 2466100 -235.31008 -235.31008 1.5060693 0.69120424 0.58034741 3.2466561 -235.31008 0 2466200 -235.31008 -235.31008 -0.065306238 0.0056653257 -0.054804973 -0.14677907 -235.31008 0 2466300 -235.31009 -235.31009 0.11980821 0.086226178 0.16252177 0.11067667 -235.31009 0 2466400 -235.31009 -235.31009 0.015685073 0.010489758 0.024445266 0.012120193 -235.31009 0 2466500 -235.31009 -235.31009 0.0077571745 0.010404694 0.015125839 -0.0022590097 -235.31009 0 2466600 -235.31009 -235.31009 -0.001502326 -0.003554955 -0.0023157522 0.001363729 -235.31009 0 2466700 -235.31009 -235.31009 -0.00071914208 -0.00071117617 -0.0008386283 -0.00060762178 -235.31009 0 2466774 -235.31009 -235.31009 -0.00041019416 -0.00026771318 -0.00044351895 -0.00051935034 -235.31009 0 Loop time of 1.60788 on 1 procs for 2328 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.307584705 -235.310085562 -235.310085562 Force two-norm initial, final = 0.740669 1.58297e-06 Force max component initial, final = 0.637039 1.11259e-06 Final line search alpha, max atom move = 1 1.11259e-06 Iterations, force evaluations = 2328 4656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69185 | 0.69185 | 0.69185 | 0.0 | 43.03 Neigh | 0.64598 | 0.64598 | 0.64598 | 0.0 | 40.18 Comm | 0.094781 | 0.094781 | 0.094781 | 0.0 | 5.89 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.03 Modify | 0.0022516 | 0.0022516 | 0.0022516 | 0.0 | 0.14 Other | | 0.1726 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2722 Dangerous builds = 2435 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2466774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2466774 -235.29222 -235.29222 175.25721 105.87725 140.61433 279.28006 -235.29222 0 2466800 -235.29369 -235.29369 -6.3419034 -12.891368 -6.847242 0.7128998 -235.29369 0 2466900 -235.29373 -235.29373 2.507023 4.175051 4.2651382 -0.91912022 -235.29373 0 2467000 -235.29375 -235.29375 -4.9738483 -4.3895665 -4.3331917 -6.1987866 -235.29375 0 2467100 -235.29377 -235.29377 -1.9412742 -3.9828357 -4.0807738 2.2397871 -235.29377 0 2467200 -235.29378 -235.29378 2.3548789 3.4322464 3.4809223 0.1514681 -235.29378 0 2467300 -235.29379 -235.29379 -3.4504608 -2.9195247 -2.876154 -4.5557037 -235.29379 0 2467400 -235.2938 -235.2938 -1.4820963 -3.1030489 -3.1798724 1.8366322 -235.2938 0 2467500 -235.29381 -235.29381 2.6817136 3.4317886 3.4602582 1.153094 -235.29381 0 2467600 -235.29382 -235.29382 -2.7636071 -2.1129697 -2.067297 -4.1105547 -235.29382 0 2467700 -235.29382 -235.29382 -1.3744058 -2.6835577 -2.7440642 1.3044046 -235.29382 0 2467800 -235.2939 -235.2939 -3.6655974 -3.2919714 -3.2619837 -4.4428371 -235.2939 0 2467900 -235.29392 -235.29392 -0.14877671 -0.57594453 -0.010279445 0.13989386 -235.29392 0 2468000 -235.29392 -235.29392 -0.014680081 -0.16024609 0.065348254 0.050857591 -235.29392 0 2468100 -235.29392 -235.29392 0.11940651 0.13343896 0.020648829 0.20413175 -235.29392 0 2468200 -235.29392 -235.29392 0.045968238 0.041659485 0.03946218 0.056783049 -235.29392 0 2468300 -235.29392 -235.29392 0.00093894932 0.00086726479 -0.00069402574 0.0026436089 -235.29392 0 2468400 -235.29392 -235.29392 0.0091350563 0.019254354 0.0034016255 0.0047491888 -235.29392 0 2468500 -235.29392 -235.29392 0.01206775 0.0076822249 0.014273283 0.014247741 -235.29392 0 2468600 -235.29392 -235.29392 -0.0001074558 -0.0002149097 -0.0001908395 8.3381795e-05 -235.29392 0 2468686 -235.29392 -235.29392 -1.1088551e-05 -4.0366099e-05 -2.5336725e-05 3.2437171e-05 -235.29392 0 Loop time of 1.39068 on 1 procs for 1912 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.29222256 -235.29392009 -235.29392009 Force two-norm initial, final = 0.712035 1.55798e-07 Force max component initial, final = 0.598584 8.65628e-08 Final line search alpha, max atom move = 1 8.65628e-08 Iterations, force evaluations = 1912 3822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67543 | 0.67543 | 0.67543 | 0.0 | 48.57 Neigh | 0.44266 | 0.44266 | 0.44266 | 0.0 | 31.83 Comm | 0.09648 | 0.09648 | 0.09648 | 0.0 | 6.94 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.02 Modify | 0.0018203 | 0.0018203 | 0.0018203 | 0.0 | 0.13 Other | | 0.1739 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1702 Dangerous builds = 1525 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2468686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2468686 -235.26827 -235.26827 173.0171 96.721178 143.32986 279.00025 -235.26827 0 2468700 -235.26954 -235.26954 -3.574756 24.477115 20.593255 -55.794638 -235.26954 0 2468800 -235.26972 -235.26972 2.3820781 3.5557305 3.4334814 0.15702228 -235.26972 0 2468900 -235.26973 -235.26973 -3.2041251 -2.6344973 -2.664209 -4.313669 -235.26973 0 2469000 -235.26974 -235.26974 -1.4292802 -3.0626502 -2.9084699 1.6832794 -235.26974 0 2469100 -235.26978 -235.26978 -2.2569623 -1.5832831 -1.6272298 -3.5603741 -235.26978 0 2469200 -235.26984 -235.26984 -3.7773628 -4.3811305 -3.677488 -3.2734698 -235.26984 0 2469300 -235.26985 -235.26985 -0.15220552 -0.19039998 0.13352374 -0.39974033 -235.26985 0 2469400 -235.26985 -235.26985 -0.075621141 -0.073224614 -0.088550747 -0.065088063 -235.26985 0 2469500 -235.26985 -235.26985 0.00040323796 0.00040691054 0.00014422747 0.00065857588 -235.26985 0 2469600 -235.26985 -235.26985 -0.0017373686 -0.0016198575 -0.0021534014 -0.0014388469 -235.26985 0 2469658 -235.26985 -235.26985 -7.3795232e-05 -0.00036438153 -6.6521342e-05 0.00020951717 -235.26985 0 Loop time of 0.494136 on 1 procs for 972 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 = -235.268272109 -235.269845907 -235.269845907 Force two-norm initial, final = 0.708083 9.84556e-07 Force max component initial, final = 0.598165 7.81646e-07 Final line search alpha, max atom move = 1 7.81646e-07 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24244 | 0.24244 | 0.24244 | 0.0 | 49.06 Neigh | 0.16362 | 0.16362 | 0.16362 | 0.0 | 33.11 Comm | 0.031007 | 0.031007 | 0.031007 | 0.0 | 6.28 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.04 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.18 Other | | 0.05599 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 740 Dangerous builds = 641 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2469658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2469658 -235.23765 -235.23765 176.75851 91.657941 137.50697 301.11061 -235.23765 0 2469700 -235.23942 -235.23942 6.2410014 3.8456433 4.3138638 10.563497 -235.23942 0 2469800 -235.23946 -235.23946 -7.1848359 -9.1738708 -8.6945854 -3.6860515 -235.23946 0 2469900 -235.23949 -235.23949 -2.9275747 -0.66070071 -1.1236631 -6.9983602 -235.23949 0 2470000 -235.23951 -235.23951 3.5203497 1.8547573 2.1910798 6.5152121 -235.23951 0 2470100 -235.23952 -235.23952 -4.6525477 -5.8654243 -5.571714 -2.5205049 -235.23952 0 2470200 -235.23953 -235.23953 -1.8529439 -0.13537631 -0.49034798 -4.9331075 -235.23953 0 2470300 -235.23955 -235.23955 2.8013854 1.4851694 1.7505196 5.1684673 -235.23955 0 2470400 -235.23956 -235.23956 -3.2388165 -4.2165726 -3.9835878 -1.5162892 -235.23956 0 2470500 -235.23956 -235.23956 -1.1400249 0.34081067 0.031047544 -3.7919329 -235.23956 0 2470600 -235.23957 -235.23957 2.3634831 1.2458121 1.4711487 4.3734885 -235.23957 0 2470700 -235.23958 -235.23958 -2.1501324 -2.9123237 -2.7332635 -0.80481004 -235.23958 0 2470800 -235.23966 -235.23966 -9.875361 -12.257643 -12.364641 -5.0037992 -235.23966 0 2470900 -235.23968 -235.23968 -1.0729555 -2.5309944 -2.0975357 1.4096637 -235.23968 0 2471000 -235.23968 -235.23968 -0.0042971387 0.017169568 -0.028394084 -0.0016669003 -235.23968 0 2471100 -235.23968 -235.23968 0.075808036 0.095558362 0.16659882 -0.034733073 -235.23968 0 2471200 -235.23968 -235.23968 0.02494642 0.062889836 -0.0011816639 0.013131088 -235.23968 0 2471300 -235.23968 -235.23968 0.015404443 0.028827602 0.00073682607 0.016648901 -235.23968 0 2471400 -235.23968 -235.23968 0.0080908819 -4.6781531e-05 0.009051043 0.015268384 -235.23968 0 2471500 -235.23968 -235.23968 0.00011378616 0.0001010062 0.0003413617 -0.00010100941 -235.23968 0 2471512 -235.23968 -235.23968 9.6454445e-05 5.9056263e-05 -0.00016984777 0.00040015484 -235.23968 0 Loop time of 1.07395 on 1 procs for 1854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.237653219 -235.23967863 -235.23967863 Force two-norm initial, final = 0.742205 2.23134e-06 Force max component initial, final = 0.645753 8.58065e-07 Final line search alpha, max atom move = 1 8.58065e-07 Iterations, force evaluations = 1854 3708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47765 | 0.47765 | 0.47765 | 0.0 | 44.48 Neigh | 0.41485 | 0.41485 | 0.41485 | 0.0 | 38.63 Comm | 0.069421 | 0.069421 | 0.069421 | 0.0 | 6.46 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.03 Modify | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.16 Other | | 0.1099 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5862 Ave neighs/atom = 50.5345 Neighbor list builds = 1928 Dangerous builds = 1718 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2471512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2471512 -235.2077 -235.2077 215.92898 130.29116 148.18009 369.31569 -235.2077 0 2471600 -235.21083 -235.21083 6.5165843 2.2084949 3.4701999 13.871058 -235.21083 0 2471700 -235.21089 -235.21089 -9.2789898 -11.989396 -11.127404 -4.7201701 -235.21089 0 2471800 -235.21094 -235.21094 -3.4707246 -0.59797124 -1.4338011 -8.3804014 -235.21094 0 2471900 -235.21097 -235.21097 3.9924564 1.5030941 2.2254397 8.2488352 -235.21097 0 2472000 -235.211 -235.211 -6.1145555 -7.8681432 -7.3129619 -3.1625613 -235.211 0 2472100 -235.21102 -235.21102 -2.613604 -0.41889919 -1.056346 -6.3655667 -235.21102 0 2472200 -235.21104 -235.21104 3.2797083 1.584476 2.0717807 6.1828682 -235.21104 0 2472300 -235.21121 -235.21121 0.29954925 -2.9971504 -3.0154933 6.9112915 -235.21121 0 2472400 -235.21124 -235.21124 -0.037010694 0.82908764 -0.02814418 -0.91197554 -235.21124 0 2472500 -235.21124 -235.21124 0.53953572 2.3584226 0.37577656 -1.115592 -235.21124 0 2472600 -235.21124 -235.21124 0.0013343243 0.0056420261 -0.0030696261 0.0014305728 -235.21124 0 2472700 -235.21124 -235.21124 -0.010862072 -0.013744752 -0.0093905093 -0.009450954 -235.21124 0 2472705 -235.21124 -235.21124 0.0085286374 0.0054511444 0.0091233023 0.011011466 -235.21124 0 Loop time of 0.740669 on 1 procs for 1193 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207703701 -235.211244556 -235.211244556 Force two-norm initial, final = 0.906291 3.4252e-05 Force max component initial, final = 0.79226 2.36183e-05 Final line search alpha, max atom move = 1 2.36183e-05 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3057 | 0.3057 | 0.3057 | 0.0 | 41.27 Neigh | 0.31348 | 0.31348 | 0.31348 | 0.0 | 42.32 Comm | 0.048661 | 0.048661 | 0.048661 | 0.0 | 6.57 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.15 Other | | 0.07152 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 1353 Dangerous builds = 1192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2472705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2472705 -235.19007 -235.19007 267.68339 202.14484 160.54491 440.36044 -235.19007 0 2472800 -235.19504 -235.19504 8.0525512 12.909731 11.703031 -0.4551086 -235.19504 0 2472900 -235.1952 -235.1952 -13.60773 -12.105636 -12.436872 -16.280681 -235.1952 0 2473000 -235.19531 -235.19531 -5.529576 -11.832614 -10.302079 5.5459646 -235.19531 0 2473100 -235.19542 -235.19542 -4.1467695 -0.88994449 -1.6492149 -9.9011492 -235.19542 0 2473200 -235.19546 -235.19546 4.8376899 1.7854326 2.4932009 10.234436 -235.19546 0 2473300 -235.1955 -235.1955 -7.4500348 -9.5331634 -9.0241879 -3.7927532 -235.1955 0 2473400 -235.19553 -235.19553 -2.9969138 -0.62356775 -1.1711725 -7.1960011 -235.19553 0 2473500 -235.19555 -235.19555 3.7775417 1.6170005 2.1121067 7.6035178 -235.19555 0 2473600 -235.19557 -235.19557 -5.5642427 -7.0593313 -6.6959334 -2.9374635 -235.19557 0 2473700 -235.19559 -235.19559 -2.5025217 -0.44839823 -0.91964301 -6.1395238 -235.19559 0 2473800 -235.19561 -235.19561 3.1981149 1.5779424 1.9461108 6.0702917 -235.19561 0 2473900 -235.19562 -235.19562 -4.4487766 -5.6319575 -5.3453876 -2.3689847 -235.19562 0 2474000 -235.19563 -235.19563 -1.8030679 -0.10194864 -0.49121694 -4.8160382 -235.19563 0 2474100 -235.19565 -235.19565 2.8551418 1.4583068 1.7741346 5.332984 -235.19565 0 2474200 -235.19566 -235.19566 -3.5712482 -4.6232886 -4.3702215 -1.7202344 -235.19566 0 2474300 -235.19567 -235.19567 -1.354804 0.15702722 -0.18854361 -4.0328956 -235.19567 0 2474400 -235.19567 -235.19567 2.7123222 1.508693 1.7793561 4.8489176 -235.19567 0 2474500 -235.19568 -235.19568 -2.7478026 -3.7538812 -3.51418 -0.9753466 -235.19568 0 2474600 -235.19569 -235.19569 -1.042307 0.47002773 0.12425294 -3.7212018 -235.19569 0 2474700 -235.1957 -235.1957 1.9014226 0.81558647 1.060682 3.8279993 -235.1957 0 2474800 -235.19584 -235.19584 -2.9327103 -2.0040665 -6.3431126 -0.45095183 -235.19584 0 2474900 -235.19585 -235.19585 -0.023445304 2.0106009 -1.2520332 -0.82890362 -235.19585 0 2475000 -235.19585 -235.19585 0.19028039 0.55554223 -0.39271354 0.40801248 -235.19585 0 2475100 -235.19585 -235.19585 -0.1855803 -0.051478473 -0.31158828 -0.19367414 -235.19585 0 2475200 -235.19585 -235.19585 0.12742689 0.14554998 0.052352328 0.18437837 -235.19585 0 2475300 -235.19585 -235.19585 -0.00064648213 -0.0013714929 -0.00040261667 -0.00016533684 -235.19585 0 2475400 -235.19585 -235.19585 8.4315961e-05 3.3238374e-05 6.1228761e-05 0.00015848075 -235.19585 0 2475455 -235.19585 -235.19585 -1.6777961e-07 -5.9979932e-07 3.0014301e-06 -2.9049696e-06 -235.19585 0 Loop time of 1.80785 on 1 procs for 2750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.190071969 -235.195851395 -235.195851395 Force two-norm initial, final = 1.1061 1.1342e-08 Force max component initial, final = 0.945017 6.44635e-09 Final line search alpha, max atom move = 1 6.44635e-09 Iterations, force evaluations = 2750 5498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72759 | 0.72759 | 0.72759 | 0.0 | 40.25 Neigh | 0.78819 | 0.78819 | 0.78819 | 0.0 | 43.60 Comm | 0.11956 | 0.11956 | 0.11956 | 0.0 | 6.61 Output | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.03 Modify | 0.0026133 | 0.0026133 | 0.0026133 | 0.0 | 0.14 Other | | 0.1694 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 3438 Dangerous builds = 3077 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2475455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2475455 -235.192 -235.192 217.99804 180.29523 134.82314 338.87575 -235.192 0 2475500 -235.19419 -235.19419 -13.126548 -11.701295 -11.738439 -15.939911 -235.19419 0 2475600 -235.19428 -235.19428 -4.5991447 -9.7929306 -9.3735603 5.3690568 -235.19428 0 2475700 -235.19434 -235.19434 3.6986225 6.0570577 5.86614 -0.82733032 -235.19434 0 2475800 -235.19438 -235.19438 -6.86718 -6.1530394 -6.1693982 -8.2791025 -235.19438 0 2475900 -235.19457 -235.19457 -15.946623 -14.525899 -14.553246 -18.760724 -235.19457 0 2476000 -235.19459 -235.19459 -0.5387032 -0.9743182 -1.4887239 0.84693248 -235.19459 0 2476100 -235.19459 -235.19459 -0.47293245 0.75153651 -1.7194129 -0.45092093 -235.19459 0 2476200 -235.1946 -235.1946 0.1579714 0.48246212 -0.19520911 0.18666119 -235.1946 0 2476300 -235.1946 -235.1946 -0.026073871 -0.02845024 -0.00049940446 -0.04927197 -235.1946 0 2476400 -235.1946 -235.1946 -0.042711325 -0.09801933 -0.012930825 -0.017183821 -235.1946 0 2476500 -235.1946 -235.1946 -0.0075012913 -0.012634196 -0.0071308904 -0.0027387875 -235.1946 0 2476600 -235.1946 -235.1946 0.0033971394 0.016457242 0.026690766 -0.03295659 -235.1946 0 2476700 -235.1946 -235.1946 0.00034576303 -0.00073930088 0.0007132868 0.0010633032 -235.1946 0 2476800 -235.1946 -235.1946 -0.00019468952 -0.00068490472 0.0011540449 -0.0010532087 -235.1946 0 2476887 -235.1946 -235.1946 2.8344953e-06 -1.3440481e-05 -3.0504711e-05 5.2448678e-05 -235.1946 0 Loop time of 0.666268 on 1 procs for 1432 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 = -235.191998793 -235.194596464 -235.194596464 Force two-norm initial, final = 0.880416 6.33768e-07 Force max component initial, final = 0.727563 1.65559e-07 Final line search alpha, max atom move = 0.5 8.27797e-08 Iterations, force evaluations = 1432 2862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36762 | 0.36762 | 0.36762 | 0.0 | 55.18 Neigh | 0.17446 | 0.17446 | 0.17446 | 0.0 | 26.18 Comm | 0.039141 | 0.039141 | 0.039141 | 0.0 | 5.87 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.04 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.20 Other | | 0.08342 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5847 Ave neighs/atom = 50.4052 Neighbor list builds = 752 Dangerous builds = 658 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2476887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2476887 -235.19449 -235.19449 122.81138 94.448436 93.764354 180.22135 -235.19449 0 2476900 -235.19491 -235.19491 7.5900238 10.250026 9.7610715 2.758974 -235.19491 0 2477000 -235.19495 -235.19495 -5.9532078 -5.3020141 -5.3292893 -7.2283199 -235.19495 0 2477100 -235.19497 -235.19497 -1.9334172 -4.1371015 -3.9281168 2.2649668 -235.19497 0 2477200 -235.19498 -235.19498 2.5157701 3.4643332 3.3686126 0.71436446 -235.19498 0 2477300 -235.19503 -235.19503 -0.58505653 -2.9571287 -2.5709201 3.7728792 -235.19503 0 2477400 -235.19504 -235.19504 -0.02045829 1.025631 -1.991314 0.90430818 -235.19504 0 2477500 -235.19504 -235.19504 0.14280426 0.029219567 -0.085098241 0.48429146 -235.19504 0 2477600 -235.19504 -235.19504 -0.013210063 -0.076768546 0.00055655275 0.036581804 -235.19504 0 2477700 -235.19504 -235.19504 -0.021422035 -0.018492828 -0.023134156 -0.022639121 -235.19504 0 2477800 -235.19504 -235.19504 -0.00053160509 -0.00064030257 -0.00020982208 -0.00074469062 -235.19504 0 2477900 -235.19504 -235.19504 -0.001749995 -0.0077167027 0.0037366849 -0.0012699671 -235.19504 0 2478000 -235.19504 -235.19504 -7.9667396e-05 -0.00067756218 0.00034648987 9.2070125e-05 -235.19504 0 2478100 -235.19504 -235.19504 -0.00041879475 -5.0008714e-05 0.00030775426 -0.0015141298 -235.19504 0 2478119 -235.19504 -235.19504 0.00013064348 0.00021904435 0.00022482717 -5.1941084e-05 -235.19504 0 Loop time of 0.554205 on 1 procs for 1232 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 = -235.194489741 -235.195039813 -235.195039813 Force two-norm initial, final = 0.483474 7.19516e-07 Force max component initial, final = 0.387051 4.82927e-07 Final line search alpha, max atom move = 1 4.82927e-07 Iterations, force evaluations = 1232 2463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29988 | 0.29988 | 0.29988 | 0.0 | 54.11 Neigh | 0.15398 | 0.15398 | 0.15398 | 0.0 | 27.78 Comm | 0.032771 | 0.032771 | 0.032771 | 0.0 | 5.91 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.04 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.19 Other | | 0.06632 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 698 Dangerous builds = 616 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2478119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2478119 -235.19484 -235.19484 77.965924 58.394036 58.980992 116.52274 -235.19484 0 2478200 -235.19506 -235.19506 -2.0207429 -5.8477636 -4.7079246 4.4934594 -235.19506 0 2478300 -235.19506 -235.19506 0.37991031 0.96701474 -0.0090684341 0.18178464 -235.19506 0 2478400 -235.19507 -235.19507 -0.64645459 -0.64963169 -0.67726106 -0.61247103 -235.19507 0 2478500 -235.19507 -235.19507 -0.005688287 0.023647003 -0.10278472 0.062072852 -235.19507 0 2478600 -235.19507 -235.19507 -0.019017428 -0.019949278 -0.015774838 -0.021328166 -235.19507 0 2478700 -235.19507 -235.19507 -0.00091155044 -0.0028242564 0.0015091509 -0.0014195458 -235.19507 0 2478780 -235.19507 -235.19507 -0.0025781575 -0.000928135 -0.0069192458 0.00011290821 -235.19507 0 Loop time of 0.297505 on 1 procs for 661 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194840551 -235.195066301 -235.195066301 Force two-norm initial, final = 0.308836 1.66582e-05 Force max component initial, final = 0.250291 1.48641e-05 Final line search alpha, max atom move = 1 1.48641e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20595 | 0.20595 | 0.20595 | 0.0 | 69.22 Neigh | 0.026165 | 0.026165 | 0.026165 | 0.0 | 8.79 Comm | 0.014065 | 0.014065 | 0.014065 | 0.0 | 4.73 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.24 Other | | 0.05052 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 122 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2478780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2478780 -235.19495 -235.19495 40.969624 30.682153 30.821041 61.405678 -235.19495 0 2478800 -235.195 -235.195 -3.3498564 -2.8607435 -2.8783527 -4.3104729 -235.195 0 2478900 -235.19501 -235.19501 -0.072211702 0.047237763 -0.0020630997 -0.26180977 -235.19501 0 2479000 -235.19501 -235.19501 -0.054828679 -0.51928234 0.38898214 -0.034185837 -235.19501 0 2479100 -235.19501 -235.19501 -0.014783674 -0.01667979 -0.015107167 -0.012564066 -235.19501 0 2479200 -235.19501 -235.19501 0.0048189926 0.0062288507 0.0038473052 0.004380822 -235.19501 0 2479214 -235.19501 -235.19501 0.0007845398 -0.0011505087 0.0021324429 0.0013716851 -235.19501 0 Loop time of 0.222835 on 1 procs for 434 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194950291 -235.195014539 -235.195014539 Force two-norm initial, final = 0.162512 6.38116e-06 Force max component initial, final = 0.131913 4.58119e-06 Final line search alpha, max atom move = 1 4.58119e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14457 | 0.14457 | 0.14457 | 0.0 | 64.88 Neigh | 0.026348 | 0.026348 | 0.026348 | 0.0 | 11.82 Comm | 0.0080953 | 0.0080953 | 0.0080953 | 0.0 | 3.63 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.04 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.16 Other | | 0.04336 | | | 19.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 80 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2479214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2479214 -235.19501 -235.19501 2.331347 1.7487432 1.7579145 3.4873835 -235.19501 0 2479300 -235.19501 -235.19501 -0.0079618546 -0.010302717 -0.0076090776 -0.0059737687 -235.19501 0 2479371 -235.19501 -235.19501 0.00099381846 0.00087110483 0.00074969123 0.0013606593 -235.19501 0 Loop time of 0.053848 on 1 procs for 157 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19501116 -235.195011367 -235.195011367 Force two-norm initial, final = 0.00924149 5.83076e-06 Force max component initial, final = 0.00749204 2.92314e-06 Final line search alpha, max atom move = 1 2.92314e-06 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043672 | 0.043672 | 0.043672 | 0.0 | 81.10 Neigh | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 1.01 Comm | 0.0021377 | 0.0021377 | 0.0021377 | 0.0 | 3.97 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.21 Other | | 0.007366 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5833 ave 5833 max 5833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5833 Ave neighs/atom = 50.2845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2479371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2479371 -235.19501 -235.19501 -36.072157 -27.222567 -27.186984 -53.806921 -235.19501 0 2479400 -235.19505 -235.19505 -3.3572822 -2.9075675 -2.9353189 -4.2289602 -235.19505 0 2479500 -235.19506 -235.19506 0.26730472 0.42447781 0.59664625 -0.2192099 -235.19506 0 2479600 -235.19506 -235.19506 0.028809995 0.023882542 0.027466123 0.03508132 -235.19506 0 2479700 -235.19506 -235.19506 0.0078794906 0.0159758 -0.0086702549 0.016332927 -235.19506 0 2479800 -235.19506 -235.19506 0.0050675078 -0.016089913 0.0030883385 0.028204098 -235.19506 0 2479900 -235.19506 -235.19506 0.0047035131 0.009489192 0.0032471085 0.0013742388 -235.19506 0 2479967 -235.19506 -235.19506 0.00051273786 -0.00018153229 0.00071764016 0.0010021057 -235.19506 0 Loop time of 0.273362 on 1 procs for 596 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19500833 -235.195058017 -235.195058017 Force two-norm initial, final = 0.142847 2.73446e-06 Force max component initial, final = 0.115595 2.15287e-06 Final line search alpha, max atom move = 1 2.15287e-06 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18612 | 0.18612 | 0.18612 | 0.0 | 68.09 Neigh | 0.024228 | 0.024228 | 0.024228 | 0.0 | 8.86 Comm | 0.019095 | 0.019095 | 0.019095 | 0.0 | 6.99 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.04 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.20 Other | | 0.04325 | | | 15.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 78 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2479967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2479967 -235.19487 -235.19487 -71.895032 -54.497928 -54.392833 -106.79434 -235.19487 0 2480000 -235.19501 -235.19501 -8.5227362 -11.096925 -10.82908 -3.6422037 -235.19501 0 2480100 -235.19503 -235.19503 -1.9502082 -0.21247893 -0.36142588 -5.2767197 -235.19503 0 2480200 -235.19504 -235.19504 2.5472198 1.5068269 1.5845978 4.5502347 -235.19504 0 2480300 -235.19505 -235.19505 1.7717535 1.9884821 1.9596047 1.3671737 -235.19505 0 2480400 -235.19507 -235.19507 -0.14034 -0.024588986 -0.18327816 -0.21315286 -235.19507 0 2480500 -235.19507 -235.19507 -0.0036712491 -0.039938045 -0.0017311907 0.030655488 -235.19507 0 2480551 -235.19507 -235.19507 -0.0089591185 -0.01174891 0.0074439358 -0.022572381 -235.19507 0 Loop time of 0.472266 on 1 procs for 584 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194872031 -235.195066 -235.195066 Force two-norm initial, final = 0.284199 5.98531e-05 Force max component initial, final = 0.229419 4.84916e-05 Final line search alpha, max atom move = 1 4.84916e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22924 | 0.22924 | 0.22924 | 0.0 | 48.54 Neigh | 0.15084 | 0.15084 | 0.15084 | 0.0 | 31.94 Comm | 0.031437 | 0.031437 | 0.031437 | 0.0 | 6.66 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.11 Other | | 0.06013 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 600 Dangerous builds = 541 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2480551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2480551 -235.19419 -235.19419 -113.70529 -89.016281 -87.114377 -164.9852 -235.19419 0 2480600 -235.19461 -235.19461 2.5095212 3.6154676 3.5312602 0.38183573 -235.19461 0 2480700 -235.19462 -235.19462 -2.6950193 -2.0084929 -2.0507257 -4.0258392 -235.19462 0 2480800 -235.19463 -235.19463 -8.6565476 -13.650685 -13.208629 0.8896713 -235.19463 0 2480900 -235.19466 -235.19466 -0.13633671 -0.24176045 -0.37065273 0.20340306 -235.19466 0 2481000 -235.19467 -235.19467 0.17117097 0.37919583 0.089263154 0.045053917 -235.19467 0 2481100 -235.19467 -235.19467 0.10970432 0.066447519 0.28165974 -0.018994304 -235.19467 0 2481200 -235.19467 -235.19467 0.033474524 0.080789313 0.003453272 0.016180987 -235.19467 0 2481300 -235.19467 -235.19467 0.0013500659 0.0048142332 0.0015561831 -0.0023202185 -235.19467 0 2481342 -235.19467 -235.19467 0.0071683186 0.0076222816 0.0079730577 0.0059096164 -235.19467 0 Loop time of 0.508013 on 1 procs for 791 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194194494 -235.194667465 -235.194667465 Force two-norm initial, final = 0.445997 2.70954e-05 Force max component initial, final = 0.354394 1.71237e-05 Final line search alpha, max atom move = 1 1.71237e-05 Iterations, force evaluations = 791 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29533 | 0.29533 | 0.29533 | 0.0 | 58.14 Neigh | 0.1154 | 0.1154 | 0.1154 | 0.0 | 22.72 Comm | 0.030781 | 0.030781 | 0.030781 | 0.0 | 6.06 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.15 Other | | 0.06559 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 470 Dangerous builds = 406 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2481342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2481342 -235.19361 -235.19361 -172.05829 -141.93373 -119.63395 -254.6072 -235.19361 0 2481400 -235.19483 -235.19483 -5.2039312 -12.053462 -10.682244 7.1239124 -235.19483 0 2481500 -235.19492 -235.19492 4.3555032 7.5214678 6.8729466 -1.3279048 -235.19492 0 2481600 -235.19498 -235.19498 -7.7881502 -6.779727 -6.9576634 -9.6270601 -235.19498 0 2481700 -235.19501 -235.19501 -6.2247064 -8.3094461 -7.8627171 -2.5019561 -235.19501 0 2481800 -235.19516 -235.19516 -0.28494356 2.5969804 -5.9616138 2.5098027 -235.19516 0 2481900 -235.19518 -235.19518 -0.82354642 0.069096348 -1.5556675 -0.98406812 -235.19518 0 2482000 -235.19519 -235.19519 -0.23604478 0.15517984 -0.43013944 -0.43317473 -235.19519 0 2482100 -235.19519 -235.19519 -0.000141862 -0.0015203187 0.030726751 -0.029632018 -235.19519 0 2482200 -235.19519 -235.19519 0.037264206 0.011271573 0.047596153 0.052924892 -235.19519 0 2482300 -235.19519 -235.19519 -0.00040384127 0.0047966892 -0.0049847756 -0.0010234375 -235.19519 0 2482400 -235.19519 -235.19519 -0.0030176586 -0.030721952 0.010615501 0.011053475 -235.19519 0 2482500 -235.19519 -235.19519 -0.001208328 -0.0011300961 0.00011937447 -0.0026142624 -235.19519 0 2482600 -235.19519 -235.19519 7.4199659e-05 0.00034076017 -0.00021965782 0.00010149663 -235.19519 0 2482700 -235.19519 -235.19519 2.2635516e-05 1.4752217e-05 3.6372326e-05 1.6782004e-05 -235.19519 0 2482800 -235.19519 -235.19519 -1.6238478e-06 -2.3219571e-06 -1.3741336e-06 -1.1754526e-06 -235.19519 0 2482900 -235.19519 -235.19519 -5.1751719e-08 -3.9367763e-08 -5.9500513e-08 -5.638688e-08 -235.19519 0 2482985 -235.19519 -235.19519 2.519107e-08 3.0737601e-09 2.7023841e-08 4.5475608e-08 -235.19519 0 Loop time of 0.942366 on 1 procs for 1643 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193612153 -235.195191167 -235.195191167 Force two-norm initial, final = 0.680481 1.13919e-10 Force max component initial, final = 0.546819 9.76722e-11 Final line search alpha, max atom move = 1 9.76722e-11 Iterations, force evaluations = 1643 3283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48334 | 0.48334 | 0.48334 | 0.0 | 51.29 Neigh | 0.26698 | 0.26698 | 0.26698 | 0.0 | 28.33 Comm | 0.064213 | 0.064213 | 0.064213 | 0.0 | 6.81 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.03 Modify | 0.0015647 | 0.0015647 | 0.0015647 | 0.0 | 0.17 Other | | 0.126 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 754 Dangerous builds = 650 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2482985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2482985 -235.20314 -235.20314 -247.86573 -199.48368 -146.70216 -397.41136 -235.20314 0 2483000 -235.20616 -235.20616 -31.69699 -72.902066 -58.208034 36.019128 -235.20616 0 2483100 -235.20738 -235.20738 11.035403 19.383573 16.965971 -3.2433352 -235.20738 0 2483200 -235.20769 -235.20769 -17.648965 -15.169092 -15.782756 -21.995047 -235.20769 0 2483300 -235.20785 -235.20785 -5.9149679 -13.46129 -11.250083 6.9664692 -235.20785 0 2483400 -235.20796 -235.20796 4.9530012 8.4852384 7.4365878 -1.0628225 -235.20796 0 2483500 -235.20803 -235.20803 -9.2473108 -8.0078801 -8.3203614 -11.413691 -235.20803 0 2483600 -235.20808 -235.20808 -3.6461135 -8.1742464 -6.8385358 4.0744417 -235.20808 0 2483700 -235.20825 -235.20825 -18.47227 -20.721122 -20.019004 -14.676685 -235.20825 0 2483800 -235.20827 -235.20827 -1.6312223 0.042273764 -0.44201619 -4.4939245 -235.20827 0 2483900 -235.20828 -235.20828 2.8418713 1.5441235 1.9117628 5.0697275 -235.20828 0 2484000 -235.20829 -235.20829 -3.2170617 -4.2584319 -3.9350751 -1.4576781 -235.20829 0 2484100 -235.2083 -235.2083 -1.2222165 0.30602562 -0.1379268 -3.8347483 -235.2083 0 2484200 -235.20831 -235.20831 2.5963291 1.4088767 1.7453786 4.634732 -235.20831 0 2484300 -235.20832 -235.20832 -2.5797544 -3.5174602 -3.2278111 -0.99399186 -235.20832 0 2484400 -235.20832 -235.20832 -0.90464189 0.59994672 0.16098214 -3.4748545 -235.20832 0 2484500 -235.20833 -235.20833 2.2845264 1.0973815 1.4355746 4.3206231 -235.20833 0 2484600 -235.20846 -235.20846 -0.63836031 0.15309823 -1.4289632 -0.63921597 -235.20846 0 2484700 -235.20848 -235.20848 0.62350974 0.48186106 0.79409555 0.5945726 -235.20848 0 2484800 -235.20848 -235.20848 -0.5394158 -0.42491648 -1.4017784 0.20844746 -235.20848 0 2484900 -235.20848 -235.20848 -0.17475542 -0.38244521 -0.15732339 0.015502342 -235.20848 0 2485000 -235.20848 -235.20848 -0.11006099 -0.23010996 -0.053387365 -0.046685642 -235.20848 0 2485100 -235.20848 -235.20848 -0.002909262 -0.004347735 -0.0026854955 -0.0016945555 -235.20848 0 2485200 -235.20848 -235.20848 -0.0068720687 -0.0028736279 -0.0058404107 -0.011902167 -235.20848 0 2485300 -235.20848 -235.20848 -5.4667999e-05 0.00016003841 -0.00025515173 -6.8890673e-05 -235.20848 0 2485400 -235.20848 -235.20848 2.1560171e-06 2.9412835e-06 -3.0670401e-07 3.8334719e-06 -235.20848 0 2485423 -235.20848 -235.20848 -1.0800073e-07 -2.0941444e-06 -1.0220581e-06 2.7922002e-06 -235.20848 0 Loop time of 1.34817 on 1 procs for 2438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203140518 -235.208479218 -235.208479218 Force two-norm initial, final = 1.01392 7.983e-09 Force max component initial, final = 0.853282 5.99605e-09 Final line search alpha, max atom move = 1 5.99605e-09 Iterations, force evaluations = 2438 4876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58267 | 0.58267 | 0.58267 | 0.0 | 43.22 Neigh | 0.54271 | 0.54271 | 0.54271 | 0.0 | 40.26 Comm | 0.087993 | 0.087993 | 0.087993 | 0.0 | 6.53 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.03 Modify | 0.00214 | 0.00214 | 0.00214 | 0.0 | 0.16 Other | | 0.1322 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 2642 Dangerous builds = 2367 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2485423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2485423 -235.23207 -235.23207 -219.77773 -144.16717 -144.58353 -370.58248 -235.23207 0 2485500 -235.23537 -235.23537 -13.486676 -11.735082 -12.049431 -16.675513 -235.23537 0 2485600 -235.23547 -235.23547 -4.5724524 -10.50003 -9.1330878 5.9157606 -235.23547 0 2485700 -235.23554 -235.23554 4.0307274 7.0923204 6.3661771 -1.3663152 -235.23554 0 2485800 -235.2356 -235.2356 -7.0428429 -6.1275452 -6.2928037 -8.7081799 -235.2356 0 2485900 -235.23564 -235.23564 -2.9046658 -6.5907813 -5.7367901 3.6135738 -235.23564 0 2486000 -235.23567 -235.23567 2.6614031 4.6438935 4.1731296 -0.83281378 -235.23567 0 2486100 -235.23569 -235.23569 -5.4135605 -4.6468883 -4.7878536 -6.8059395 -235.23569 0 2486200 -235.2359 -235.2359 -40.353353 -41.02834 -21.994782 -58.036936 -235.2359 0 2486300 -235.23593 -235.23593 -0.66946835 -0.40830073 -1.4123096 -0.18779474 -235.23593 0 2486400 -235.23594 -235.23594 -0.3376257 0.47267291 -0.94763622 -0.5379138 -235.23594 0 2486500 -235.23594 -235.23594 0.062372975 0.027576939 0.038410487 0.1211315 -235.23594 0 2486600 -235.23594 -235.23594 -0.21936438 0.0094605941 -0.23433037 -0.43322337 -235.23594 0 2486700 -235.23594 -235.23594 -0.017232412 -0.028205141 0.012036258 -0.035528353 -235.23594 0 2486800 -235.23594 -235.23594 -0.020491191 -0.023341956 -0.030286393 -0.0078452247 -235.23594 0 2486900 -235.23594 -235.23594 0.057103046 0.031653629 0.047665656 0.091989855 -235.23594 0 2487000 -235.23594 -235.23594 0.0052513674 0.012844598 -0.012467153 0.015376656 -235.23594 0 2487100 -235.23594 -235.23594 0.0052448207 0.0065527746 0.0033695557 0.0058121316 -235.23594 0 2487124 -235.23594 -235.23594 0.0025477399 0.0090777693 -0.0013207175 -0.00011383223 -235.23594 0 Loop time of 0.760789 on 1 procs for 1701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.232074926 -235.235939269 -235.235939269 Force two-norm initial, final = 0.915908 2.32682e-05 Force max component initial, final = 0.795315 1.94732e-05 Final line search alpha, max atom move = 1 1.94732e-05 Iterations, force evaluations = 1701 3402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37192 | 0.37192 | 0.37192 | 0.0 | 48.89 Neigh | 0.25826 | 0.25826 | 0.25826 | 0.0 | 33.95 Comm | 0.04776 | 0.04776 | 0.04776 | 0.0 | 6.28 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.04 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.18 Other | | 0.08122 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1344 Dangerous builds = 1192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2487124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2487124 -235.26433 -235.26433 -182.65391 -104.16887 -140.64099 -303.15189 -235.26433 0 2487200 -235.26626 -235.26626 -2.3461136 0.54815535 0.26748687 -7.8539831 -235.26626 0 2487300 -235.26628 -235.26628 3.4544753 1.9434738 2.0757023 6.3442498 -235.26628 0 2487400 -235.26629 -235.26629 -4.2971201 -5.3664184 -5.2284723 -2.2964695 -235.26629 0 2487500 -235.26638 -235.26638 9.5699459 7.7559873 7.8646863 13.089164 -235.26638 0 2487600 -235.26643 -235.26643 0.18847235 0.3651696 0.35508701 -0.15483956 -235.26643 0 2487700 -235.26645 -235.26645 -0.15585528 -0.0097854966 -0.17545793 -0.28232241 -235.26645 0 2487800 -235.26645 -235.26645 0.11641058 0.13170456 0.09449993 0.12302726 -235.26645 0 2487900 -235.26645 -235.26645 -0.0058581923 -0.04187281 -0.0015624751 0.025860708 -235.26645 0 2488000 -235.26645 -235.26645 -0.0039637383 -0.0053662138 -0.0073035218 0.00077852088 -235.26645 0 2488010 -235.26645 -235.26645 -0.0054105981 -0.014419719 0.0078479517 -0.0096600271 -235.26645 0 Loop time of 0.431067 on 1 procs for 886 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.264329646 -235.266445713 -235.266445713 Force two-norm initial, final = 0.756328 4.22468e-05 Force max component initial, final = 0.65035 3.09174e-05 Final line search alpha, max atom move = 1 3.09174e-05 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20699 | 0.20699 | 0.20699 | 0.0 | 48.02 Neigh | 0.14999 | 0.14999 | 0.14999 | 0.0 | 34.79 Comm | 0.027436 | 0.027436 | 0.027436 | 0.0 | 6.36 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.04 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.18 Other | | 0.04573 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 757 Dangerous builds = 671 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2488010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2488010 -235.28998 -235.28998 -168.45514 -97.824558 -143.42151 -264.11935 -235.28998 0 2488100 -235.29127 -235.29127 -4.9894213 -4.2770506 -4.2347205 -6.4564929 -235.29127 0 2488200 -235.29143 -235.29143 -1.721006 1.5456622 1.8315424 -8.5402225 -235.29143 0 2488300 -235.29145 -235.29145 -4.7286304 -6.9524122 -2.551664 -4.6818148 -235.29145 0 2488400 -235.29145 -235.29145 -0.47346694 -0.52753343 -0.17901562 -0.71385178 -235.29145 0 2488500 -235.29145 -235.29145 0.01703737 0.036987292 0.013372377 0.00075244021 -235.29145 0 2488600 -235.29145 -235.29145 0.026453492 0.079002679 -0.012019542 0.012377338 -235.29145 0 2488700 -235.29145 -235.29145 0.0054691631 0.0060109961 0.0084873829 0.0019091102 -235.29145 0 2488725 -235.29145 -235.29145 0.010376496 0.0066483492 0.014317723 0.010163416 -235.29145 0 Loop time of 0.28273 on 1 procs for 715 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.289979336 -235.291451727 -235.291451727 Force two-norm initial, final = 0.681434 4.14394e-05 Force max component initial, final = 0.566443 3.07037e-05 Final line search alpha, max atom move = 1 3.07037e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1635 | 0.1635 | 0.1635 | 0.0 | 57.83 Neigh | 0.06514 | 0.06514 | 0.06514 | 0.0 | 23.04 Comm | 0.016695 | 0.016695 | 0.016695 | 0.0 | 5.90 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.05 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.22 Other | | 0.03664 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 324 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2488725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2488725 -235.30712 -235.30712 -159.80069 -97.16709 -136.99167 -245.24331 -235.30712 0 2488800 -235.30822 -235.30822 8.5126704 5.7255669 5.3063217 14.506123 -235.30822 0 2488900 -235.30828 -235.30828 -8.5823632 -10.506868 -10.791738 -4.4484844 -235.30828 0 2489000 -235.30831 -235.30831 -3.8631307 -1.5864171 -1.236984 -8.765991 -235.30831 0 2489100 -235.30834 -235.30834 4.163005 2.6899279 2.4620031 7.3370838 -235.30834 0 2489200 -235.30836 -235.30836 -5.1696714 -6.2680253 -6.434779 -2.8062099 -235.30836 0 2489300 -235.30837 -235.30837 -2.1859295 -0.6308836 -0.39077964 -5.5361251 -235.30837 0 2489400 -235.30839 -235.30839 2.8499213 1.6819923 1.4989058 5.3688659 -235.30839 0 2489500 -235.3084 -235.3084 -3.5412564 -4.371989 -4.4997614 -1.7520188 -235.3084 0 2489600 -235.30841 -235.30841 -1.2936328 -0.079102251 0.10995211 -3.9117484 -235.30841 0 2489700 -235.30841 -235.30841 2.5708225 1.6609008 1.5169345 4.5346321 -235.30841 0 2489800 -235.30842 -235.30842 -4.369477 -6.4425547 -6.764946 0.099069577 -235.30842 0 2489900 -235.30851 -235.30851 2.3889573 4.617093 1.1449699 1.404809 -235.30851 0 2490000 -235.30852 -235.30852 -1.1428474 -1.1473712 -2.529232 0.24806106 -235.30852 0 2490100 -235.30852 -235.30852 -0.054724164 0.14539953 -0.12435416 -0.18521786 -235.30852 0 2490200 -235.30852 -235.30852 -0.023528425 -0.022038728 -0.0052209184 -0.043325628 -235.30852 0 2490300 -235.30852 -235.30852 -0.016732617 -0.02248255 -0.025207381 -0.0025079216 -235.30852 0 2490400 -235.30852 -235.30852 0.00085268529 0.0011623068 0.0013086289 8.7120194e-05 -235.30852 0 2490472 -235.30852 -235.30852 -0.00078609007 -0.00075802739 -0.00076611587 -0.00083412694 -235.30852 0 Loop time of 0.894627 on 1 procs for 1747 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.30712293 -235.30852042 -235.30852042 Force two-norm initial, final = 0.640353 2.9599e-06 Force max component initial, final = 0.525809 1.7885e-06 Final line search alpha, max atom move = 1 1.7885e-06 Iterations, force evaluations = 1747 3493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38743 | 0.38743 | 0.38743 | 0.0 | 43.31 Neigh | 0.35979 | 0.35979 | 0.35979 | 0.0 | 40.22 Comm | 0.060112 | 0.060112 | 0.060112 | 0.0 | 6.72 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.03 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.16 Other | | 0.0856 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1914 Dangerous builds = 1727 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2490472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2490472 -235.31759 -235.31759 -150.84281 -91.874649 -121.18492 -239.46885 -235.31759 0 2490500 -235.3188 -235.3188 -44.709296 -49.744581 -51.053631 -33.329676 -235.3188 0 2490600 -235.31907 -235.31907 -9.3849842 -8.3694653 -8.1590578 -11.62643 -235.31907 0 2490700 -235.31912 -235.31912 -3.1614686 -6.3940535 -7.2119735 4.1216213 -235.31912 0 2490800 -235.31916 -235.31916 2.7072682 4.4631274 4.9138553 -1.2551781 -235.31916 0 2490900 -235.3192 -235.3192 4.8367492 3.6567928 3.3784953 7.4749594 -235.3192 0 2491000 -235.31922 -235.31922 -5.2799495 -6.3291962 -6.6166572 -2.893995 -235.31922 0 2491100 -235.31923 -235.31923 -2.3507222 -0.8118964 -0.43039815 -5.8098721 -235.31923 0 2491200 -235.31926 -235.31926 3.1593021 -2.0892927 -3.419127 14.986326 -235.31926 0 2491300 -235.3194 -235.3194 -0.97482014 -1.386766 -2.4111832 0.87348879 -235.3194 0 2491400 -235.31941 -235.31941 -0.32114847 0.26329278 -0.30803476 -0.91870344 -235.31941 0 2491500 -235.31941 -235.31941 -0.012965805 -0.024986974 -0.026246325 0.012335885 -235.31941 0 2491600 -235.31942 -235.31942 -0.073952463 -0.10546756 -0.057737935 -0.058651891 -235.31942 0 2491700 -235.31942 -235.31942 -0.011999454 -0.0013440345 -0.026685065 -0.007969264 -235.31942 0 2491800 -235.31942 -235.31942 -0.11342735 -0.086121628 -0.17265972 -0.081500709 -235.31942 0 2491900 -235.31942 -235.31942 -0.0020000701 -0.0075960907 -0.007074008 0.0086698884 -235.31942 0 2492000 -235.31942 -235.31942 0.021121983 0.017602618 0.018279325 0.027484006 -235.31942 0 2492100 -235.31942 -235.31942 0.0083330654 0.0083463582 0.0095527033 0.0071001346 -235.31942 0 2492200 -235.31942 -235.31942 0.001247503 0.0010665869 0.0041364396 -0.0014605174 -235.31942 0 2492300 -235.31942 -235.31942 -0.0012695082 -0.0016275506 -0.0015076927 -0.00067328118 -235.31942 0 2492395 -235.31942 -235.31942 0.0016343604 0.0038427379 -0.00249506 0.0035554033 -235.31942 0 Loop time of 0.838275 on 1 procs for 1923 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.317592343 -235.319415102 -235.319415102 Force two-norm initial, final = 0.611592 1.60036e-05 Force max component initial, final = 0.513276 8.23197e-06 Final line search alpha, max atom move = 1 8.23197e-06 Iterations, force evaluations = 1923 3846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43333 | 0.43333 | 0.43333 | 0.0 | 51.69 Neigh | 0.25442 | 0.25442 | 0.25442 | 0.0 | 30.35 Comm | 0.052188 | 0.052188 | 0.052188 | 0.0 | 6.23 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.04 Modify | 0.0016072 | 0.0016072 | 0.0016072 | 0.0 | 0.19 Other | | 0.0964 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1313 Dangerous builds = 1165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2492395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2492395 -235.32577 -235.32577 -148.23856 -79.332222 -111.46982 -253.91363 -235.32577 0 2492400 -235.32601 -235.32601 18.678946 -5.0020389 4.1416399 56.897238 -235.32601 0 2492500 -235.32745 -235.32745 -40.376143 -47.937341 -51.749389 -21.441701 -235.32745 0 2492600 -235.32818 -235.32818 -16.069749 -7.7816984 -4.0019595 -36.425588 -235.32818 0 2492700 -235.32862 -235.32862 15.067479 9.4566425 6.6528099 29.092985 -235.32862 0 2492800 -235.32891 -235.32891 -19.625145 -23.363387 -25.561745 -9.9503021 -235.32891 0 2492900 -235.32909 -235.32909 -8.0537118 -3.9744523 -1.8078778 -18.378805 -235.32909 0 2493000 -235.32922 -235.32922 8.2767015 4.9525169 3.1087947 16.768793 -235.32922 0 2493100 -235.32932 -235.32932 -28.600768 -33.883179 -37.174299 -14.744825 -235.32932 0 2493200 -235.32941 -235.32941 -4.9313935 -2.4492748 -1.0319822 -11.312924 -235.32941 0 2493300 -235.32947 -235.32947 5.3719854 3.0695819 1.7237348 11.32264 -235.32947 0 2493400 -235.32951 -235.32951 -8.6593651 -10.235757 -11.258568 -4.4837703 -235.32951 0 2493500 -235.32956 -235.32956 -7.1200707 -6.5250965 -6.2208181 -8.6142974 -235.32956 0 2493600 -235.32959 -235.32959 -3.2807998 -5.707368 -7.2247378 3.0897065 -235.32959 0 2493700 -235.32962 -235.32962 2.565774 3.8131958 4.5969194 -0.71279316 -235.32962 0 2493800 -235.32965 -235.32965 -5.7480357 -5.2184557 -4.9350006 -7.0906507 -235.32965 0 2493900 -235.32967 -235.32967 -2.2891687 -4.1558501 -5.3394595 2.6278033 -235.32967 0 2494000 -235.32969 -235.32969 2.227867 3.3509267 4.0666047 -0.73393025 -235.32969 0 2494100 -235.3297 -235.3297 -4.791377 -4.2953367 -4.0203862 -6.0584082 -235.3297 0 2494200 -235.32972 -235.32972 -1.9282878 -3.4941962 -4.4972614 2.2065942 -235.32972 0 2494300 -235.32973 -235.32973 2.2006754 3.1532718 3.7683572 -0.3196029 -235.32973 0 2494400 -235.32975 -235.32975 -4.154193 -3.6895163 -3.4261984 -5.3468642 -235.32975 0 2494500 -235.32976 -235.32976 -1.8105981 -3.2173434 -4.1253844 1.9109335 -235.32976 0 2494600 -235.32977 -235.32977 2.2049022 3.0078393 3.5323373 0.074530035 -235.32977 0 2494700 -235.32978 -235.32978 -3.5897768 -3.1508728 -2.8974636 -4.7209941 -235.32978 0 2494800 -235.32979 -235.32979 -1.5875427 -2.8705972 -3.7030218 1.810991 -235.32979 0 2494900 -235.3298 -235.3298 2.316966 3.0072829 3.4635968 0.48001829 -235.3298 0 2495000 -235.32981 -235.32981 -3.0538249 -2.6313743 -2.382869 -4.1472314 -235.32981 0 2495100 -235.32982 -235.32982 -1.3578239 -2.5391002 -3.3083357 1.7739643 -235.32982 0 2495200 -235.32983 -235.32983 2.4290249 3.0285716 3.4294995 0.8290035 -235.32983 0 2495300 -235.32983 -235.32983 -2.755128 -2.3202489 -2.0601165 -3.8850185 -235.32983 0 2495400 -235.32984 -235.32984 -1.2817651 -2.3652869 -3.0739909 1.5939826 -235.32984 0 2495500 -235.32985 -235.32985 2.6249119 3.1389799 3.4877035 1.2480524 -235.32985 0 2495600 -235.32986 -235.32986 -2.5951012 -2.1195765 -1.8306707 -3.8350564 -235.32986 0 2495700 -235.32986 -235.32986 -1.2738671 -2.265943 -2.9178798 1.3622213 -235.32986 0 2495800 -235.32987 -235.32987 2.977518 3.3979088 3.6898514 1.8447937 -235.32987 0 2495900 -235.32996 -235.32996 -0.20152704 -0.028644164 0.081163796 -0.65710075 -235.32996 0 2496000 -235.33003 -235.33003 -0.21342639 -0.38926096 -0.17138067 -0.079637518 -235.33003 0 2496100 -235.33003 -235.33003 -0.017268367 -0.18465584 0.21598451 -0.08313378 -235.33003 0 2496200 -235.33003 -235.33003 0.25817443 0.13715118 0.21185644 0.42551567 -235.33003 0 2496300 -235.33003 -235.33003 -0.0025198976 -0.0033753522 0.0013601906 -0.0055445311 -235.33003 0 2496400 -235.33003 -235.33003 0.029289383 -0.0041285612 0.050719586 0.041277125 -235.33003 0 2496441 -235.33003 -235.33003 -0.00162185 -0.0027125756 -0.0012514871 -0.00090148733 -235.33003 0 Loop time of 2.6129 on 1 procs for 4046 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 = -235.325774262 -235.330032374 -235.330032374 Force two-norm initial, final = 0.623727 9.33239e-06 Force max component initial, final = 0.544053 5.80663e-06 Final line search alpha, max atom move = 1 5.80663e-06 Iterations, force evaluations = 4046 8092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0032 | 1.0032 | 1.0032 | 0.0 | 38.39 Neigh | 1.1993 | 1.1993 | 1.1993 | 0.0 | 45.90 Comm | 0.17784 | 0.17784 | 0.17784 | 0.0 | 6.81 Output | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.03 Modify | 0.0035868 | 0.0035868 | 0.0035868 | 0.0 | 0.14 Other | | 0.2282 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 5860 Dangerous builds = 5262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2496441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2496441 -235.34432 -235.34432 -150.24568 -85.613508 -98.566178 -266.55737 -235.34432 0 2496500 -235.34848 -235.34848 13.026222 7.9296282 3.3892773 27.759761 -235.34848 0 2496600 -235.34871 -235.34871 -17.965904 -20.850347 -23.772224 -9.2751402 -235.34871 0 2496700 -235.34886 -235.34886 -6.5202274 -3.5883467 -0.85818841 -15.114147 -235.34886 0 2496800 -235.34899 -235.34899 1.5726139 -0.40745933 -2.4214303 7.5467314 -235.34899 0 2496900 -235.34926 -235.34926 -2.645004 -4.3752326 -6.2068102 2.6470307 -235.34926 0 2497000 -235.34928 -235.34928 2.2855985 3.1754356 4.1289197 -0.44755975 -235.34928 0 2497100 -235.3493 -235.3493 -4.6305955 -4.2216074 -3.8387041 -5.831475 -235.3493 0 2497200 -235.34943 -235.34943 -55.680111 -59.774804 -64.964075 -42.301453 -235.34943 0 2497300 -235.34957 -235.34957 0.24088919 -0.080594155 -1.49341 2.2966718 -235.34957 0 2497400 -235.34958 -235.34958 0.14185718 0.59669153 -0.2902634 0.11914341 -235.34958 0 2497500 -235.34959 -235.34959 -0.011416308 -0.18840376 0.070316403 0.08383843 -235.34959 0 2497600 -235.34959 -235.34959 -0.0033505155 -0.004352736 -0.0072477636 0.0015489532 -235.34959 0 2497700 -235.34959 -235.34959 0.0074803367 0.017131543 0.0036869884 0.0016224783 -235.34959 0 2497721 -235.34959 -235.34959 -0.009544887 -0.01111106 -0.0059001297 -0.011623472 -235.34959 0 Loop time of 0.710344 on 1 procs for 1280 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 = -235.344317326 -235.349585963 -235.349585963 Force two-norm initial, final = 0.646051 4.27553e-05 Force max component initial, final = 0.570825 2.48956e-05 Final line search alpha, max atom move = 1 2.48956e-05 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30566 | 0.30566 | 0.30566 | 0.0 | 43.03 Neigh | 0.28716 | 0.28716 | 0.28716 | 0.0 | 40.43 Comm | 0.046757 | 0.046757 | 0.046757 | 0.0 | 6.58 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.03 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.16 Other | | 0.06942 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1384 Dangerous builds = 1215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2497721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2497721 -235.36429 -235.36429 -13.104559 1.6209774 11.43816 -52.372815 -235.36429 0 2497800 -235.36468 -235.36468 0.15362997 0.03550949 -0.12137392 0.54675433 -235.36468 0 2497900 -235.36468 -235.36468 0.28860026 0.27402852 0.29853379 0.29323846 -235.36468 0 2498000 -235.36468 -235.36468 -0.10707561 -0.082962545 -0.10631305 -0.13195124 -235.36468 0 2498092 -235.36468 -235.36468 0.0046006301 0.01050527 -0.0041418592 0.0074384799 -235.36468 0 Loop time of 0.14884 on 1 procs for 371 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 = -235.364291411 -235.364681498 -235.364681498 Force two-norm initial, final = 0.122782 3.991e-05 Force max component initial, final = 0.112098 2.24821e-05 Final line search alpha, max atom move = 1 2.24821e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10211 | 0.10211 | 0.10211 | 0.0 | 68.61 Neigh | 0.014571 | 0.014571 | 0.014571 | 0.0 | 9.79 Comm | 0.0079045 | 0.0079045 | 0.0079045 | 0.0 | 5.31 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.04 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.26 Other | | 0.0238 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 70 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2498092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2498092 -235.3665 -235.3665 85.549043 54.568495 69.576058 132.50258 -235.3665 0 2498100 -235.36685 -235.36685 1.8113172 -13.037478 -4.7018997 23.173329 -235.36685 0 2498200 -235.36695 -235.36695 -2.5228701 -2.0725533 -1.7638419 -3.732215 -235.36695 0 2498300 -235.36699 -235.36699 -13.092159 -11.485176 -10.115041 -17.67626 -235.36699 0 2498400 -235.367 -235.367 0.5757279 1.6335805 -0.26393512 0.35753832 -235.367 0 2498500 -235.367 -235.367 -0.11134685 -0.1088448 -0.12257467 -0.10262108 -235.367 0 2498600 -235.367 -235.367 -0.053750274 -0.17226246 0.035966708 -0.02495507 -235.367 0 2498700 -235.367 -235.367 -0.0070305217 -0.011054031 0.0037249781 -0.013762513 -235.367 0 2498800 -235.367 -235.367 -0.00033671617 0.007078484 0.004253313 -0.012341946 -235.367 0 2498884 -235.367 -235.367 0.0037755706 0.0038266365 0.0038422359 0.0036578393 -235.367 0 Loop time of 0.307627 on 1 procs for 792 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 = -235.366497202 -235.367000987 -235.367000987 Force two-norm initial, final = 0.343232 1.51108e-05 Force max component initial, final = 0.283593 8.22411e-06 Final line search alpha, max atom move = 1 8.22411e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18228 | 0.18228 | 0.18228 | 0.0 | 59.25 Neigh | 0.065628 | 0.065628 | 0.065628 | 0.0 | 21.33 Comm | 0.017676 | 0.017676 | 0.017676 | 0.0 | 5.75 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.04 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.22 Other | | 0.04122 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 312 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2498884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2498884 -235.35905 -235.35905 167.71324 106.0182 110.57129 286.55023 -235.35905 0 2498900 -235.36143 -235.36143 -16.865962 -16.316691 -16.669181 -17.612014 -235.36143 0 2499000 -235.3616 -235.3616 -7.0113755 -12.402822 -14.961394 6.3300897 -235.3616 0 2499100 -235.3617 -235.3617 4.5923305 6.7261149 7.7301229 -0.67924623 -235.3617 0 2499200 -235.36177 -235.36177 -9.1454881 -8.4722884 -8.1111683 -10.853008 -235.36177 0 2499300 -235.36181 -235.36181 -3.9932777 -7.1133881 -8.5410312 3.6745862 -235.36181 0 2499400 -235.36185 -235.36185 2.8540201 4.2271843 4.8549362 -0.52006018 -235.36185 0 2499500 -235.36188 -235.36188 -6.0042321 -5.51387 -5.2574732 -7.2413532 -235.36188 0 2499600 -235.3619 -235.3619 -2.317684 -4.3574801 -5.2748577 2.6792858 -235.3619 0 2499700 -235.36192 -235.36192 2.2083576 3.3681979 3.8897983 -0.63292348 -235.36192 0 2499800 -235.36194 -235.36194 -4.4295466 -3.9696417 -3.7377595 -5.5812385 -235.36194 0 2499900 -235.36195 -235.36195 -1.8581666 -3.4414574 -4.1453845 2.012342 -235.36195 0 2500000 -235.36196 -235.36196 2.2053476 3.0663298 3.4464055 0.10330739 -235.36196 0 2500100 -235.36197 -235.36197 -3.4114544 -2.9788844 -2.7663645 -4.4891143 -235.36197 0 2500200 -235.36198 -235.36198 -1.4664565 -2.8114085 -3.4054594 1.8174984 -235.36198 0 2500300 -235.36199 -235.36199 2.4174253 3.0932058 3.3858236 0.77324642 -235.36199 0 2500400 -235.362 -235.362 -2.78745 -2.3131801 -2.0864892 -3.9626806 -235.362 0 2500500 -235.362 -235.362 -1.3093458 -2.4463699 -2.9456084 1.4639408 -235.362 0 2500600 -235.36201 -235.36201 2.7713724 3.2733074 3.484645 1.5561647 -235.36201 0 2500700 -235.36206 -235.36206 -4.2224063 -4.8397596 -5.092674 -2.7347853 -235.36206 0 2500800 -235.36213 -235.36213 0.078506703 0.0089803266 -0.41584262 0.6423824 -235.36213 0 2500900 -235.36214 -235.36214 0.10019234 0.084489402 0.14617152 0.06991609 -235.36214 0 2501000 -235.36214 -235.36214 0.042972597 0.071972804 -0.10970566 0.16665065 -235.36214 0 2501100 -235.36214 -235.36214 -0.019267595 -0.0019478798 -0.011530879 -0.044324027 -235.36214 0 2501200 -235.36214 -235.36214 -0.0084305946 -0.0063012101 -0.015202719 -0.003787855 -235.36214 0 2501300 -235.36214 -235.36214 -0.0028003955 -0.0037922352 -0.0011110799 -0.0034978714 -235.36214 0 2501381 -235.36214 -235.36214 8.091623e-06 -0.00016868211 0.00020226109 -9.3041031e-06 -235.36214 0 Loop time of 1.396 on 1 procs for 2497 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.359047565 -235.362136362 -235.362136362 Force two-norm initial, final = 0.704072 5.96261e-07 Force max component initial, final = 0.613412 4.33113e-07 Final line search alpha, max atom move = 1 4.33113e-07 Iterations, force evaluations = 2497 4994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57282 | 0.57282 | 0.57282 | 0.0 | 41.03 Neigh | 0.59814 | 0.59814 | 0.59814 | 0.0 | 42.85 Comm | 0.094345 | 0.094345 | 0.094345 | 0.0 | 6.76 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.03 Modify | 0.002239 | 0.002239 | 0.002239 | 0.0 | 0.16 Other | | 0.128 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 3096 Dangerous builds = 2772 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2501381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2501381 -235.35253 -235.35253 182.6969 116.81555 123.20619 308.06895 -235.35253 0 2501400 -235.35511 -235.35511 -2.7763936 0.33584791 0.20175575 -8.8667844 -235.35511 0 2501500 -235.35521 -235.35521 6.3147971 3.2184688 2.1448538 13.581069 -235.35521 0 2501600 -235.35527 -235.35527 -9.4828148 -11.484501 -12.06315 -4.9007944 -235.35527 0 2501700 -235.35531 -235.35531 -3.733604 -1.5985207 -0.85895271 -8.7433387 -235.35531 0 2501800 -235.35558 -235.35558 -8.2862287 -11.711781 -10.225536 -2.9213693 -235.35558 0 2501900 -235.35561 -235.35561 1.6487003 0.52690963 2.7907012 1.6284901 -235.35561 0 2502000 -235.35562 -235.35562 -8.3191002 -10.417214 -8.6417699 -5.8983163 -235.35562 0 2502100 -235.35563 -235.35563 -0.002106723 0.043140653 0.011724043 -0.061184865 -235.35563 0 2502200 -235.35563 -235.35563 0.25542393 0.30959584 0.32703052 0.12964543 -235.35563 0 2502300 -235.35563 -235.35563 0.012997915 0.016309562 0.021099161 0.0015850208 -235.35563 0 2502400 -235.35563 -235.35563 0.062295682 0.096877072 0.014818758 0.075191215 -235.35563 0 2502500 -235.35563 -235.35563 -0.14991629 -0.14784913 -0.15153841 -0.15036133 -235.35563 0 2502600 -235.35563 -235.35563 0.00064089034 0.0021510637 0.0016330822 -0.0018614749 -235.35563 0 2502700 -235.35563 -235.35563 0.001517089 0.0013748383 0.0019500893 0.0012263393 -235.35563 0 2502800 -235.35563 -235.35563 1.6887244e-05 2.9838174e-06 2.4321831e-05 2.3356083e-05 -235.35563 0 2502900 -235.35563 -235.35563 -0.001014988 -0.0022624499 6.3412992e-07 -0.00078314803 -235.35563 0 2503000 -235.35563 -235.35563 1.3113938e-05 -1.4501175e-05 4.789956e-05 5.9434296e-06 -235.35563 0 2503100 -235.35563 -235.35563 2.1360091e-08 2.7078136e-06 -2.6962713e-07 -2.3741062e-06 -235.35563 0 2503138 -235.35563 -235.35563 -2.4992937e-07 -3.7650955e-05 4.0990714e-05 -4.0895471e-06 -235.35563 0 Loop time of 0.673734 on 1 procs for 1757 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.352528715 -235.355627842 -235.355627842 Force two-norm initial, final = 0.761745 1.22215e-07 Force max component initial, final = 0.659727 8.78061e-08 Final line search alpha, max atom move = 1 8.78061e-08 Iterations, force evaluations = 1757 3513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39162 | 0.39162 | 0.39162 | 0.0 | 58.13 Neigh | 0.15106 | 0.15106 | 0.15106 | 0.0 | 22.42 Comm | 0.039653 | 0.039653 | 0.039653 | 0.0 | 5.89 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.04 Modify | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 0.22 Other | | 0.08964 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 744 Dangerous builds = 635 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2503138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2503138 -235.34242 -235.34242 146.55609 83.722939 109.63378 246.31157 -235.34242 0 2503200 -235.34365 -235.34365 6.9758874 4.0945963 3.5111815 13.321884 -235.34365 0 2503300 -235.3437 -235.3437 -8.636828 -10.576294 -10.848873 -4.4853176 -235.3437 0 2503400 -235.34374 -235.34374 -3.5371494 -1.4059733 -0.98243441 -8.2230406 -235.34374 0 2503500 -235.34384 -235.34384 -4.6441081 -7.5670939 -8.0313191 1.6660887 -235.34384 0 2503600 -235.34391 -235.34391 -0.78918801 -1.424649 -1.5193917 0.57647675 -235.34391 0 2503700 -235.34393 -235.34393 -0.22657666 0.19611134 0.26717098 -1.1430123 -235.34393 0 2503800 -235.34394 -235.34394 0.35541261 0.73151784 0.14355536 0.19116462 -235.34394 0 2503900 -235.34394 -235.34394 0.096958659 0.089208709 0.048867182 0.15280009 -235.34394 0 2504000 -235.34394 -235.34394 0.048322482 0.054191583 -0.0099014643 0.10067733 -235.34394 0 2504100 -235.34394 -235.34394 -0.026074933 0.011413464 -0.025684877 -0.063953385 -235.34394 0 2504111 -235.34394 -235.34394 0.022490644 0.035450227 0.034679315 -0.0026576108 -235.34394 0 Loop time of 0.434534 on 1 procs for 973 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 = -235.342418164 -235.343936077 -235.343936077 Force two-norm initial, final = 0.610095 0.00011003 Force max component initial, final = 0.527682 7.59831e-05 Final line search alpha, max atom move = 1 7.59831e-05 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21684 | 0.21684 | 0.21684 | 0.0 | 49.90 Neigh | 0.14019 | 0.14019 | 0.14019 | 0.0 | 32.26 Comm | 0.027592 | 0.027592 | 0.027592 | 0.0 | 6.35 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.04 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.20 Other | | 0.04889 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 742 Dangerous builds = 641 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2504111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2504111 -235.32239 -235.32239 111.06019 40.417926 93.766034 198.99662 -235.32239 0 2504200 -235.32308 -235.32308 -11.793668 -14.660343 -14.514583 -6.2060785 -235.32308 0 2504300 -235.32314 -235.32314 -4.3901567 -1.5242072 -1.504452 -10.141811 -235.32314 0 2504400 -235.32317 -235.32317 4.1856088 2.3422974 2.3343891 7.8801398 -235.32317 0 2504500 -235.3232 -235.3232 1.7800095 3.0807352 3.0547987 -0.79550547 -235.3232 0 2504600 -235.32321 -235.32321 -3.8380363 -3.2759235 -3.2448502 -4.993335 -235.32321 0 2504700 -235.32322 -235.32322 -1.5175879 -3.2132965 -3.1750645 1.8355973 -235.32322 0 2504800 -235.32323 -235.32323 2.6086211 3.3799281 3.3491516 1.0967836 -235.32323 0 2504900 -235.3233 -235.3233 3.2019711 1.825152 2.0425222 5.7382392 -235.3233 0 2505000 -235.32331 -235.32331 0.56144794 0.58139588 0.57612254 0.52682539 -235.32331 0 2505100 -235.32331 -235.32331 -0.080996082 -0.2777099 0.066195093 -0.03147344 -235.32331 0 2505200 -235.32331 -235.32331 -0.023434898 0.011656668 -0.014055166 -0.067906196 -235.32331 0 2505300 -235.32331 -235.32331 -0.064571482 -0.080526619 -0.0066079693 -0.10657986 -235.32331 0 2505400 -235.32331 -235.32331 -0.026021513 -0.0084047282 -0.045427981 -0.024231829 -235.32331 0 2505500 -235.32331 -235.32331 -0.016808116 -0.026883168 -0.019914081 -0.0036270995 -235.32331 0 2505600 -235.32331 -235.32331 0.038230204 0.1198525 0.063638378 -0.068800267 -235.32331 0 2505700 -235.32331 -235.32331 0.0028228323 0.0062225217 -0.0028674358 0.005113411 -235.32331 0 2505752 -235.32331 -235.32331 0.0056104442 0.0095460239 0.0032029069 0.0040824019 -235.32331 0 Loop time of 0.786688 on 1 procs for 1641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322389834 -235.323308322 -235.323308322 Force two-norm initial, final = 0.483484 2.61919e-05 Force max component initial, final = 0.426439 2.04667e-05 Final line search alpha, max atom move = 1 2.04667e-05 Iterations, force evaluations = 1641 3281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38373 | 0.38373 | 0.38373 | 0.0 | 48.78 Neigh | 0.26262 | 0.26262 | 0.26262 | 0.0 | 33.38 Comm | 0.050056 | 0.050056 | 0.050056 | 0.0 | 6.36 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.04 Modify | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.18 Other | | 0.08856 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1274 Dangerous builds = 1133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2505752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2505752 -235.35206 -235.35206 -61.998868 -34.144196 -2.6872173 -149.16519 -235.35206 0 2505800 -235.35274 -235.35274 -0.842542 -2.2502585 -2.0223736 1.745006 -235.35274 0 2505900 -235.35277 -235.35277 -1.8226378 -5.8462718 -0.73799544 1.1163539 -235.35277 0 2506000 -235.35278 -235.35278 0.0548997 -0.10200476 -0.0029373383 0.26964119 -235.35278 0 2506100 -235.35278 -235.35278 -0.013997433 -0.016065964 -0.012591384 -0.013334952 -235.35278 0 2506200 -235.35278 -235.35278 -0.0032257236 -0.00080306268 -0.0028386543 -0.006035454 -235.35278 0 2506300 -235.35278 -235.35278 -0.00094781571 0.00037385936 0.0016326535 -0.00484996 -235.35278 0 2506400 -235.35278 -235.35278 -2.5793724e-05 3.884794e-05 -6.6437865e-05 -4.9791246e-05 -235.35278 0 2506500 -235.35278 -235.35278 -4.3976065e-06 -5.6966519e-06 5.6858282e-05 -6.4354449e-05 -235.35278 0 2506510 -235.35278 -235.35278 -1.1565273e-06 -2.1252674e-05 2.4970155e-05 -7.1870635e-06 -235.35278 0 Loop time of 0.261071 on 1 procs for 758 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 = -235.352059536 -235.35277662 -235.35277662 Force two-norm initial, final = 0.333619 7.93609e-08 Force max component initial, final = 0.319719 5.35036e-08 Final line search alpha, max atom move = 1 5.35036e-08 Iterations, force evaluations = 758 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17053 | 0.17053 | 0.17053 | 0.0 | 65.32 Neigh | 0.036068 | 0.036068 | 0.036068 | 0.0 | 13.82 Comm | 0.014478 | 0.014478 | 0.014478 | 0.0 | 5.55 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.05 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.25 Other | | 0.03921 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 180 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2506510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2506510 -235.3248 -235.3248 71.487496 -12.559153 68.181644 158.84 -235.3248 0 2506600 -235.32538 -235.32538 -9.5776866 -8.4935166 -8.7005725 -11.538971 -235.32538 0 2506700 -235.32542 -235.32542 -2.9543581 -6.5006075 -5.5004692 3.1380023 -235.32542 0 2506800 -235.32544 -235.32544 2.2729417 3.8259949 3.3861185 -0.3932883 -235.32544 0 2506900 -235.3255 -235.3255 -12.385487 -13.362441 -12.075215 -11.718804 -235.3255 0 2507000 -235.32552 -235.32552 -1.4799785 -1.14399 -1.8434347 -1.4525107 -235.32552 0 2507100 -235.32552 -235.32552 -0.19419201 -0.59724094 0.071874592 -0.0572097 -235.32552 0 2507200 -235.32552 -235.32552 0.20141064 0.2047971 0.043581044 0.35585378 -235.32552 0 2507300 -235.32552 -235.32552 0.0056935746 -0.0055966823 0.032615894 -0.0099384881 -235.32552 0 2507400 -235.32552 -235.32552 0.0031744985 -0.0024871496 0.0058139064 0.0061967387 -235.32552 0 2507414 -235.32552 -235.32552 0.0014845391 0.0073055163 -0.0028736044 2.1705296e-05 -235.32552 0 Loop time of 0.406856 on 1 procs for 904 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.324803498 -235.325520709 -235.325520709 Force two-norm initial, final = 0.376243 2.58666e-05 Force max component initial, final = 0.34042 1.5665e-05 Final line search alpha, max atom move = 1 1.5665e-05 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19874 | 0.19874 | 0.19874 | 0.0 | 48.85 Neigh | 0.13576 | 0.13576 | 0.13576 | 0.0 | 33.37 Comm | 0.02562 | 0.02562 | 0.02562 | 0.0 | 6.30 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.04 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.18 Other | | 0.04581 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 669 Dangerous builds = 569 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2507414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2507414 -235.29274 -235.29274 74.112654 -5.7049489 49.065664 178.97725 -235.29274 0 2507500 -235.29367 -235.29367 4.3266227 1.0762672 2.2858843 9.6177166 -235.29367 0 2507600 -235.2937 -235.2937 -5.744967 -7.4447768 -6.7548404 -3.0352839 -235.2937 0 2507700 -235.29372 -235.29372 -2.1482847 -0.11913694 -0.86877099 -5.4569463 -235.29372 0 2507800 -235.29378 -235.29378 -2.1572942 -1.9634096 -2.0174948 -2.4909781 -235.29378 0 2507900 -235.2938 -235.2938 -3.5020178 -3.7297237 -2.1502336 -4.6260961 -235.2938 0 2508000 -235.2938 -235.2938 -0.97815434 -1.5120915 -0.22973182 -1.1926397 -235.2938 0 2508100 -235.2938 -235.2938 0.033304129 0.031966681 0.033774174 0.034171532 -235.2938 0 2508200 -235.2938 -235.2938 0.00073146565 -0.0041293349 -0.0010050586 0.0073287905 -235.2938 0 2508300 -235.2938 -235.2938 -0.019884744 -0.019748282 -0.016708745 -0.023197204 -235.2938 0 2508400 -235.2938 -235.2938 0.00066980236 0.00258376 0.00094993024 -0.0015242831 -235.2938 0 2508500 -235.2938 -235.2938 0.00038779325 0.00024736719 0.00033516385 0.00058084872 -235.2938 0 2508600 -235.2938 -235.2938 -4.4683863e-05 -5.5149906e-05 -2.5723849e-05 -5.3177834e-05 -235.2938 0 2508700 -235.2938 -235.2938 -1.7298147e-06 -1.2420902e-06 -3.6523621e-06 -2.9499179e-07 -235.2938 0 2508800 -235.2938 -235.2938 -2.83302e-07 -2.9945604e-07 4.6012723e-07 -1.0105772e-06 -235.2938 0 2508884 -235.2938 -235.2938 -3.6333253e-08 -4.1373857e-08 -3.3056659e-08 -3.4569242e-08 -235.2938 0 Loop time of 0.543523 on 1 procs for 1470 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 = -235.292742898 -235.293803985 -235.293803985 Force two-norm initial, final = 0.404982 1.57723e-10 Force max component initial, final = 0.383627 8.87166e-11 Final line search alpha, max atom move = 1 8.87166e-11 Iterations, force evaluations = 1470 2938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30959 | 0.30959 | 0.30959 | 0.0 | 56.96 Neigh | 0.12899 | 0.12899 | 0.12899 | 0.0 | 23.73 Comm | 0.032328 | 0.032328 | 0.032328 | 0.0 | 5.95 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.05 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.22 Other | | 0.07113 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 654 Dangerous builds = 570 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2508884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2508884 -235.26479 -235.26479 112.17987 58.942088 40.48809 237.10944 -235.26479 0 2508900 -235.26615 -235.26615 -37.011209 -16.14798 -20.711453 -74.174195 -235.26615 0 2509000 -235.26685 -235.26685 -4.5922522 -9.8534007 -7.9125663 3.9892104 -235.26685 0 2509100 -235.26689 -235.26689 3.1536277 5.1894018 4.4339696 -0.16248821 -235.26689 0 2509200 -235.26692 -235.26692 -5.6377001 -4.8869419 -5.157395 -6.8687634 -235.26692 0 2509300 -235.26694 -235.26694 -2.0810864 -4.8350604 -3.8295929 2.421394 -235.26694 0 2509400 -235.26695 -235.26695 2.3010635 3.7230289 3.2017336 -0.021571878 -235.26695 0 2509500 -235.26696 -235.26696 -3.5224944 -2.8597908 -3.0971891 -4.6105034 -235.26696 0 2509600 -235.26697 -235.26697 -1.5013475 -3.4953433 -2.7708532 1.7621541 -235.26697 0 2509700 -235.26698 -235.26698 2.6831907 3.574456 3.247866 1.2272501 -235.26698 0 2509800 -235.26699 -235.26699 -2.7099567 -1.8240693 -2.1419572 -4.1638437 -235.26699 0 2509900 -235.26699 -235.26699 -1.1687547 -2.789954 -2.2027151 1.486405 -235.26699 0 2510000 -235.26706 -235.26706 -4.4523204 -8.0836399 -1.5442891 -3.7290322 -235.26706 0 2510100 -235.26707 -235.26707 0.40975055 0.93144596 -0.23564441 0.53345009 -235.26707 0 2510200 -235.26707 -235.26707 -0.82705811 -0.63307335 -1.3909819 -0.45711906 -235.26707 0 2510273 -235.26707 -235.26707 0.025523693 0.0259006 0.025697873 0.024972608 -235.26707 0 Loop time of 0.81757 on 1 procs for 1389 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.264792484 -235.267072098 -235.267072098 Force two-norm initial, final = 0.541625 0.000101808 Force max component initial, final = 0.508298 5.55261e-05 Final line search alpha, max atom move = 1 5.55261e-05 Iterations, force evaluations = 1389 2778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31951 | 0.31951 | 0.31951 | 0.0 | 39.08 Neigh | 0.36692 | 0.36692 | 0.36692 | 0.0 | 44.88 Comm | 0.055601 | 0.055601 | 0.055601 | 0.0 | 6.80 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.03 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.14 Other | | 0.07412 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1798 Dangerous builds = 1597 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2510273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2510273 -235.25251 -235.25251 133.70458 117.43817 30.527652 253.14792 -235.25251 0 2510300 -235.25435 -235.25435 17.566324 28.528726 25.473277 -1.3030326 -235.25435 0 2510400 -235.25491 -235.25491 -19.851869 -17.648564 -18.207524 -23.699518 -235.25491 0 2510500 -235.25508 -235.25508 -5.7338904 -12.091021 -11.105921 5.9952707 -235.25508 0 2510600 -235.25515 -235.25515 3.7892518 6.2968217 5.9023739 -0.83144029 -235.25515 0 2510700 -235.25519 -235.25519 -6.8804977 -6.1042481 -6.2540431 -8.283202 -235.25519 0 2510800 -235.25522 -235.25522 -2.4157333 -5.2955684 -4.8903089 2.9386775 -235.25522 0 2510900 -235.25524 -235.25524 2.3614933 3.8915769 3.6764535 -0.48355054 -235.25524 0 2511000 -235.25525 -235.25525 -4.1850108 -3.5506668 -3.6575897 -5.3467758 -235.25525 0 2511100 -235.25526 -235.25526 -1.7449152 -3.7227307 -3.4520757 1.9400609 -235.25526 0 2511200 -235.25527 -235.25527 2.4813033 3.4303894 3.3046486 0.70887191 -235.25527 0 2511300 -235.25528 -235.25528 -2.9189935 -2.2495791 -2.3536273 -4.1537741 -235.25528 0 2511400 -235.25529 -235.25529 -1.4094158 -2.903797 -2.7026528 1.3782023 -235.25529 0 2511500 -235.2553 -235.2553 2.9766279 3.5373992 3.4692824 1.923202 -235.2553 0 2511600 -235.25537 -235.25537 -0.46030294 -0.6869955 -0.67688294 -0.017030377 -235.25537 0 2511700 -235.25538 -235.25538 0.56393644 -0.66315527 1.9736678 0.3812968 -235.25538 0 2511800 -235.25538 -235.25538 -0.23180517 0.8036998 0.24497856 -1.7440939 -235.25538 0 2511900 -235.25538 -235.25538 -0.00017952953 0.0038479125 0.00038201132 -0.0047685124 -235.25538 0 2512000 -235.25538 -235.25538 -0.00087731683 -0.0018750566 0.0057151614 -0.0064720552 -235.25538 0 2512001 -235.25538 -235.25538 -0.002442847 -0.0053513448 -0.0023965004 0.00041930436 -235.25538 0 Loop time of 0.984153 on 1 procs for 1728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.252508507 -235.255384612 -235.255384612 Force two-norm initial, final = 0.613465 1.37725e-05 Force max component initial, final = 0.542802 1.14718e-05 Final line search alpha, max atom move = 1 1.14718e-05 Iterations, force evaluations = 1728 3455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39924 | 0.39924 | 0.39924 | 0.0 | 40.57 Neigh | 0.42579 | 0.42579 | 0.42579 | 0.0 | 43.26 Comm | 0.066674 | 0.066674 | 0.066674 | 0.0 | 6.77 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.03 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.15 Other | | 0.09064 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 2202 Dangerous builds = 1963 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2512001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2512001 -235.25364 -235.25364 42.108028 28.724805 13.012763 84.586517 -235.25364 0 2512100 -235.25386 -235.25386 -6.3647536 -5.6589012 -5.688832 -7.7465276 -235.25386 0 2512200 -235.25388 -235.25388 -1.6045899 -3.3553595 -3.3364921 1.8780819 -235.25388 0 2512300 -235.25389 -235.25389 2.8691542 4.9950649 4.9671503 -1.3547526 -235.25389 0 2512400 -235.25391 -235.25391 -2.2422519 -0.8756899 -4.4481586 -1.4029072 -235.25391 0 2512500 -235.25391 -235.25391 0.11239792 0.1211523 0.12063747 0.095403987 -235.25391 0 2512600 -235.25391 -235.25391 -0.022487026 -0.018467913 -0.021190568 -0.027802598 -235.25391 0 2512700 -235.25391 -235.25391 -0.024349797 -0.024558343 -0.020122976 -0.02836807 -235.25391 0 2512800 -235.25391 -235.25391 -0.059350988 -0.049267763 -0.071448462 -0.057336741 -235.25391 0 2512900 -235.25391 -235.25391 -0.02057091 -0.0074830529 -0.028906986 -0.025322693 -235.25391 0 2512993 -235.25391 -235.25391 0.017494256 0.024108929 0.01428538 0.01408846 -235.25391 0 Loop time of 0.395391 on 1 procs for 992 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 = -235.253643686 -235.253905644 -235.253905644 Force two-norm initial, final = 0.19723 7.08269e-05 Force max component initial, final = 0.18142 5.17094e-05 Final line search alpha, max atom move = 1 5.17094e-05 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20981 | 0.20981 | 0.20981 | 0.0 | 53.06 Neigh | 0.11255 | 0.11255 | 0.11255 | 0.0 | 28.47 Comm | 0.024463 | 0.024463 | 0.024463 | 0.0 | 6.19 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.04 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.20 Other | | 0.04764 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 568 Dangerous builds = 511 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2512993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2512993 -235.25351 -235.25351 7.8134768 1.3759954 3.8833346 18.181101 -235.25351 0 2513000 -235.25352 -235.25352 -3.2240989 -2.6671569 -3.8407355 -3.1644042 -235.25352 0 2513100 -235.25352 -235.25352 -0.52928767 -0.37590422 -0.52914818 -0.68281061 -235.25352 0 2513200 -235.25352 -235.25352 -0.0036693323 0.0003651777 -0.011739317 0.00036614245 -235.25352 0 2513300 -235.25352 -235.25352 -0.0036341446 -0.0068739434 0.0044076196 -0.0084361099 -235.25352 0 2513400 -235.25352 -235.25352 0.004364523 0.0084742019 0.0072996052 -0.002680238 -235.25352 0 2513500 -235.25352 -235.25352 0.0018180452 0.0013031631 0.0016261543 0.0025248182 -235.25352 0 2513537 -235.25352 -235.25352 3.7463836e-05 0.00029231661 0.00048501661 -0.00066494171 -235.25352 0 Loop time of 0.163614 on 1 procs for 544 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 = -235.253509721 -235.253520752 -235.253520752 Force two-norm initial, final = 0.0406874 1.95539e-06 Force max component initial, final = 0.0389971 1.42621e-06 Final line search alpha, max atom move = 1 1.42621e-06 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12079 | 0.12079 | 0.12079 | 0.0 | 73.83 Neigh | 0.0070403 | 0.0070403 | 0.0070403 | 0.0 | 4.30 Comm | 0.0082214 | 0.0082214 | 0.0082214 | 0.0 | 5.02 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.05 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.27 Other | | 0.02703 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 34 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2513537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2513537 -235.25385 -235.25385 -6.7730197 -1.1534527 -3.3197977 -15.845809 -235.25385 0 2513600 -235.25386 -235.25386 0.63592516 0.56252149 -0.39400413 1.7392581 -235.25386 0 2513700 -235.25386 -235.25386 -0.054626738 -0.09287263 -0.0051477234 -0.065859861 -235.25386 0 2513800 -235.25386 -235.25386 -0.02930447 -0.028136844 -0.040926085 -0.018850483 -235.25386 0 2513900 -235.25386 -235.25386 -0.00047995159 0.0018434377 -0.00027245641 -0.003010836 -235.25386 0 2514000 -235.25386 -235.25386 -7.6729968e-05 -3.3984766e-05 -0.00013859761 -5.7607526e-05 -235.25386 0 2514100 -235.25386 -235.25386 -0.00044168495 -0.00053421389 -0.00034559605 -0.0004452449 -235.25386 0 2514141 -235.25386 -235.25386 1.0333383e-05 -2.2136408e-05 3.87897e-05 1.4346857e-05 -235.25386 0 Loop time of 0.178502 on 1 procs for 604 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.253852363 -235.253860894 -235.253860894 Force two-norm initial, final = 0.0354292 1.60755e-07 Force max component initial, final = 0.0339885 8.32005e-08 Final line search alpha, max atom move = 1 8.32005e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13558 | 0.13558 | 0.13558 | 0.0 | 75.95 Neigh | 0.0039115 | 0.0039115 | 0.0039115 | 0.0 | 2.19 Comm | 0.0088272 | 0.0088272 | 0.0088272 | 0.0 | 4.95 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.06 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.28 Other | | 0.02958 | | | 16.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2514141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2514141 -235.25499 -235.25499 -30.586148 -16.457068 -10.457574 -64.843802 -235.25499 0 2514200 -235.25508 -235.25508 -10.426847 -9.0226346 -9.1257077 -13.1322 -235.25508 0 2514300 -235.25513 -235.25513 -2.0170884 -4.7391774 -4.4359772 3.1238895 -235.25513 0 2514400 -235.25514 -235.25514 2.4687279 3.3617555 3.2808008 0.76362756 -235.25514 0 2514500 -235.25516 -235.25516 -0.65703625 -1.6484027 -1.5546293 1.2319233 -235.25516 0 2514600 -235.25516 -235.25516 0.038066404 0.034501323 0.017783935 0.061913956 -235.25516 0 2514700 -235.25516 -235.25516 -0.017320203 -0.0094472606 -0.042342246 -0.00017110373 -235.25516 0 2514800 -235.25516 -235.25516 -0.10451246 -0.12437322 -0.046954965 -0.1422092 -235.25516 0 2514900 -235.25516 -235.25516 -0.017609882 -0.015743566 -0.025844693 -0.011241387 -235.25516 0 2514962 -235.25516 -235.25516 -0.010272746 -0.0026613096 -0.018393366 -0.0097635614 -235.25516 0 Loop time of 0.397407 on 1 procs for 821 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 = -235.254987164 -235.25516134 -235.25516134 Force two-norm initial, final = 0.147947 4.95644e-05 Force max component initial, final = 0.139085 3.94465e-05 Final line search alpha, max atom move = 1 3.94465e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19866 | 0.19866 | 0.19866 | 0.0 | 49.99 Neigh | 0.1285 | 0.1285 | 0.1285 | 0.0 | 32.34 Comm | 0.024674 | 0.024674 | 0.024674 | 0.0 | 6.21 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.19 Other | | 0.04468 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 642 Dangerous builds = 596 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2514962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2514962 -235.26331 -235.26331 -115.98944 -106.14906 -21.590015 -220.22924 -235.26331 0 2515000 -235.26433 -235.26433 -49.927673 -63.773208 -59.607792 -26.40202 -235.26433 0 2515100 -235.26521 -235.26521 -14.074558 -3.1214824 -6.4365928 -32.665598 -235.26521 0 2515200 -235.26548 -235.26548 10.198565 4.3800194 6.3510921 19.864584 -235.26548 0 2515300 -235.26559 -235.26559 -10.582063 -13.735974 -12.624502 -5.3857126 -235.26559 0 2515400 -235.26564 -235.26564 -3.7810286 -0.73484541 -1.7649648 -8.8432755 -235.26564 0 2515500 -235.26567 -235.26567 4.0784597 1.7586263 2.5642159 7.912537 -235.26567 0 2515600 -235.26569 -235.26569 -5.219441 -6.6905946 -6.1678288 -2.7998997 -235.26569 0 2515700 -235.26577 -235.26577 -9.0476139 -9.8661975 -9.5616556 -7.7149886 -235.26577 0 2515800 -235.26582 -235.26582 -5.7130086 -4.952665 -6.2460046 -5.9403561 -235.26582 0 2515900 -235.26583 -235.26583 1.9274653 3.6824044 -0.40230559 2.5022971 -235.26583 0 2516000 -235.26583 -235.26583 -0.5158981 -0.24239 -0.18363317 -1.1216711 -235.26583 0 2516100 -235.26583 -235.26583 -0.012847478 -0.0046998549 -0.0010702889 -0.032772291 -235.26583 0 2516200 -235.26583 -235.26583 -0.022088953 -0.016894939 -0.01935414 -0.030017781 -235.26583 0 2516300 -235.26583 -235.26583 -0.014605596 -0.0037524528 -0.014772108 -0.025292227 -235.26583 0 2516400 -235.26583 -235.26583 -0.013229403 -0.026569979 -0.01619335 0.0030751211 -235.26583 0 2516500 -235.26583 -235.26583 -0.0015897877 0.0076233351 -0.017008221 0.0046155228 -235.26583 0 2516600 -235.26583 -235.26583 -0.00071124733 -0.00085965096 -0.0005133249 -0.00076076615 -235.26583 0 2516700 -235.26583 -235.26583 -0.00066234514 -0.00057132001 -0.00084457612 -0.0005711393 -235.26583 0 2516800 -235.26583 -235.26583 -1.1459209e-07 1.3972984e-06 3.9947857e-07 -2.1405533e-06 -235.26583 0 2516900 -235.26583 -235.26583 -8.9190378e-09 -8.9512252e-09 -9.9467015e-09 -7.8591866e-09 -235.26583 0 2516918 -235.26583 -235.26583 -8.6875325e-10 -1.1127875e-09 -1.8119555e-09 3.1848325e-10 -235.26583 0 Loop time of 0.870773 on 1 procs for 1956 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.263311455 -235.26583463 -235.26583463 Force two-norm initial, final = 0.536256 5.37933e-12 Force max component initial, final = 0.472349 3.88303e-12 Final line search alpha, max atom move = 1 3.88303e-12 Iterations, force evaluations = 1956 3910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44357 | 0.44357 | 0.44357 | 0.0 | 50.94 Neigh | 0.27235 | 0.27235 | 0.27235 | 0.0 | 31.28 Comm | 0.053903 | 0.053903 | 0.053903 | 0.0 | 6.19 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.04 Modify | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 0.18 Other | | 0.09903 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1314 Dangerous builds = 1165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2516918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2516918 -235.28935 -235.28935 -116.27655 -75.844778 -31.800538 -241.18434 -235.28935 0 2517000 -235.29098 -235.29098 24.665488 10.619142 15.433384 47.943939 -235.29098 0 2517100 -235.29147 -235.29147 -19.645537 -25.639609 -23.294743 -10.002259 -235.29147 0 2517200 -235.2916 -235.2916 -5.728634 -1.1021651 -2.7529432 -13.330794 -235.2916 0 2517300 -235.29167 -235.29167 5.1245352 2.0947619 3.1851758 10.093668 -235.29167 0 2517400 -235.2917 -235.2917 -6.4696402 -8.4531984 -7.666785 -3.2889372 -235.2917 0 2517500 -235.29172 -235.29172 -2.7694806 -0.42257053 -1.2812862 -6.6045852 -235.29172 0 2517600 -235.29173 -235.29173 3.136825 1.5010969 2.091216 5.818162 -235.29173 0 2517700 -235.29184 -235.29184 -0.8849647 -0.66695307 -0.74103647 -1.2469045 -235.29184 0 2517800 -235.29186 -235.29186 -1.2577735 -0.73779055 -1.4746098 -1.5609202 -235.29186 0 2517900 -235.29186 -235.29186 -0.0031492703 -0.010946739 -0.0083513908 0.0098503184 -235.29186 0 2518000 -235.29186 -235.29186 -0.076878282 -0.096077119 -0.052329482 -0.082228246 -235.29186 0 2518097 -235.29186 -235.29186 0.016820387 0.005565773 0.027431504 0.017463883 -235.29186 0 Loop time of 0.649723 on 1 procs for 1179 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.289351174 -235.291861949 -235.291861949 Force two-norm initial, final = 0.557457 9.2235e-05 Force max component initial, final = 0.517159 5.87836e-05 Final line search alpha, max atom move = 1 5.87836e-05 Iterations, force evaluations = 1179 2357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27983 | 0.27983 | 0.27983 | 0.0 | 43.07 Neigh | 0.26352 | 0.26352 | 0.26352 | 0.0 | 40.56 Comm | 0.042687 | 0.042687 | 0.042687 | 0.0 | 6.57 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.03 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.15 Other | | 0.06251 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1300 Dangerous builds = 1154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2518097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2518097 -235.32246 -235.32246 -75.913361 -4.3329625 -42.979819 -180.4273 -235.32246 0 2518100 -235.32261 -235.32261 -28.839556 -43.410304 -38.613549 -4.4948152 -235.32261 0 2518200 -235.32344 -235.32344 -8.4556485 -10.895518 -10.162542 -4.3088849 -235.32344 0 2518300 -235.32347 -235.32347 -3.4237377 -0.87375348 -1.5389404 -7.8585193 -235.32347 0 2518400 -235.32349 -235.32349 3.4402341 1.8351069 2.2360384 6.249557 -235.32349 0 2518500 -235.32351 -235.32351 -4.0778167 -5.1787626 -4.8445557 -2.2101316 -235.32351 0 2518600 -235.32352 -235.32352 -1.4349971 0.1295259 -0.286263 -4.1482542 -235.32352 0 2518700 -235.32353 -235.32353 2.427248 1.3254551 1.6016619 4.3546269 -235.32353 0 2518800 -235.32353 -235.32353 -1.9227678 -2.655916 -2.4398115 -0.67257596 -235.32353 0 2518900 -235.32358 -235.32358 0.12397257 -0.50348359 -0.56874146 1.4441428 -235.32358 0 2519000 -235.32359 -235.32359 -2.5961602 1.4472002 -6.8360977 -2.3995831 -235.32359 0 2519100 -235.32359 -235.32359 -0.0031834824 0.018538678 0.088569046 -0.11665817 -235.32359 0 2519200 -235.32359 -235.32359 0.0042615575 0.0024936677 0.0031998542 0.0070911506 -235.32359 0 2519300 -235.32359 -235.32359 -0.00042155106 0.0031636908 -9.278523e-05 -0.0043355588 -235.32359 0 2519400 -235.32359 -235.32359 -0.00078376786 -0.0012511721 -0.00087476092 -0.00022537057 -235.32359 0 2519500 -235.32359 -235.32359 -0.00029404793 -0.00021446417 -0.00087283614 0.00020515653 -235.32359 0 2519600 -235.32359 -235.32359 -0.00021847786 -0.00052140774 -0.00079703059 0.00066300477 -235.32359 0 2519700 -235.32359 -235.32359 -0.0001140997 -0.00015070091 -0.0001186191 -7.2979102e-05 -235.32359 0 2519784 -235.32359 -235.32359 -8.5344476e-07 -2.0988489e-06 -1.6888514e-06 1.2273661e-06 -235.32359 0 Loop time of 0.796849 on 1 procs for 1687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322457864 -235.323589322 -235.323589322 Force two-norm initial, final = 0.405035 7.03754e-09 Force max component initial, final = 0.386791 4.49775e-09 Final line search alpha, max atom move = 1 4.49775e-09 Iterations, force evaluations = 1687 3373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38574 | 0.38574 | 0.38574 | 0.0 | 48.41 Neigh | 0.27253 | 0.27253 | 0.27253 | 0.0 | 34.20 Comm | 0.050349 | 0.050349 | 0.050349 | 0.0 | 6.32 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.03 Modify | 0.0014167 | 0.0014167 | 0.0014167 | 0.0 | 0.18 Other | | 0.08654 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1316 Dangerous builds = 1165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2519784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2519784 -235.35064 -235.35064 -70.691356 7.323015 -65.578911 -153.81817 -235.35064 0 2519800 -235.35114 -235.35114 -40.611303 -64.404786 -60.912111 3.4829883 -235.35114 0 2519900 -235.35132 -235.35132 1.5377917 4.5562789 4.328164 -4.2710679 -235.35132 0 2520000 -235.35133 -235.35133 -0.57176183 -0.80442518 0.13446604 -1.0453264 -235.35133 0 2520100 -235.35133 -235.35133 -0.044113254 -0.092281008 -0.065437666 0.025378913 -235.35133 0 2520200 -235.35133 -235.35133 -0.027921633 0.022739571 -0.029039255 -0.077465215 -235.35133 0 2520300 -235.35133 -235.35133 -0.0037491284 -0.0033766708 -0.0088753314 0.0010046172 -235.35133 0 2520400 -235.35133 -235.35133 -0.0049236601 -0.0099145977 -0.0059868752 0.0011304927 -235.35133 0 2520500 -235.35133 -235.35133 -0.050729605 -0.039452282 -0.081852358 -0.030884175 -235.35133 0 2520600 -235.35133 -235.35133 -0.0073798402 -0.0089456979 -0.019443284 0.006249461 -235.35133 0 2520603 -235.35133 -235.35133 0.00087028391 0.0013985348 0.0019707756 -0.00075845864 -235.35133 0 Loop time of 0.259523 on 1 procs for 819 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 = -235.350635448 -235.351332698 -235.351332698 Force two-norm initial, final = 0.36332 1.00691e-05 Force max component initial, final = 0.329702 4.22464e-06 Final line search alpha, max atom move = 1 4.22464e-06 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1745 | 0.1745 | 0.1745 | 0.0 | 67.24 Neigh | 0.032662 | 0.032662 | 0.032662 | 0.0 | 12.59 Comm | 0.013982 | 0.013982 | 0.013982 | 0.0 | 5.39 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.06 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.25 Other | | 0.03758 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 162 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2520603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2520603 -235.36913 -235.36913 -104.29461 -35.080038 -97.016543 -180.78725 -235.36913 0 2520700 -235.36987 -235.36987 -2.4444519 -6.57859 -6.7802948 6.0255292 -235.36987 0 2520800 -235.36996 -235.36996 -1.4344895 -6.0808543 -5.9993445 7.7767301 -235.36996 0 2520900 -235.36998 -235.36998 2.6976764 1.1153055 1.7976914 5.1800323 -235.36998 0 2521000 -235.36998 -235.36998 -0.024769989 -0.025677513 -0.037786449 -0.010846006 -235.36998 0 2521100 -235.36998 -235.36998 0.05762786 0.061475152 0.053483558 0.05792487 -235.36998 0 2521127 -235.36998 -235.36998 -0.027722964 -0.029777144 -0.027162686 -0.026229061 -235.36998 0 Loop time of 0.209436 on 1 procs for 524 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 = -235.369128248 -235.369980081 -235.369980081 Force two-norm initial, final = 0.449849 0.000113647 Force max component initial, final = 0.387461 6.37849e-05 Final line search alpha, max atom move = 1 6.37849e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11299 | 0.11299 | 0.11299 | 0.0 | 53.95 Neigh | 0.059174 | 0.059174 | 0.059174 | 0.0 | 28.25 Comm | 0.0126 | 0.0126 | 0.0126 | 0.0 | 6.02 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.20 Other | | 0.02418 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 328 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2521127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2521127 -235.37863 -235.37863 -145.23939 -79.892009 -126.39437 -229.4318 -235.37863 0 2521200 -235.38016 -235.38016 2.9729995 0.52755116 8.6241172 -0.23266989 -235.38016 0 2521300 -235.38021 -235.38021 -3.9299114 -8.1198721 -1.0067167 -2.6631455 -235.38021 0 2521400 -235.38023 -235.38023 -4.3240316 -3.6919821 -4.923705 -4.3564077 -235.38023 0 2521500 -235.38023 -235.38023 -1.6044199 -2.5166495 -0.64436141 -1.6522487 -235.38023 0 2521600 -235.38023 -235.38023 0.075857078 0.037619895 0.15483168 0.035119662 -235.38023 0 2521700 -235.38023 -235.38023 0.04301775 0.088011142 0.016885181 0.024156926 -235.38023 0 2521800 -235.38023 -235.38023 0.081218541 0.15048932 0.10838145 -0.01521514 -235.38023 0 2521900 -235.38023 -235.38023 0.039515357 -0.040582553 0.02503377 0.13409485 -235.38023 0 2522000 -235.38023 -235.38023 0.014059452 0.02051948 0.017255586 0.0044032912 -235.38023 0 2522100 -235.38023 -235.38023 0.018490927 0.014261007 -0.0013880497 0.042599823 -235.38023 0 2522200 -235.38023 -235.38023 -0.08863563 -0.081006986 -0.077879121 -0.10702078 -235.38023 0 2522300 -235.38023 -235.38023 -0.00016904362 0.0023062892 -0.0015193782 -0.0012940418 -235.38023 0 2522400 -235.38023 -235.38023 -0.00082424966 -0.00086396255 -0.00093291982 -0.00067586663 -235.38023 0 2522500 -235.38023 -235.38023 -1.1547396e-05 -0.00019047291 6.1099932e-05 9.4730792e-05 -235.38023 0 2522600 -235.38023 -235.38023 4.8464558e-06 8.6344626e-06 2.33517e-06 3.5697348e-06 -235.38023 0 2522700 -235.38023 -235.38023 -3.4404906e-07 1.1585426e-06 -3.3624368e-06 1.171747e-06 -235.38023 0 2522736 -235.38023 -235.38023 -1.7764246e-06 -8.3228584e-07 -2.3997307e-06 -2.0972573e-06 -235.38023 0 Loop time of 0.516541 on 1 procs for 1609 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.378628248 -235.38023005 -235.38023005 Force two-norm initial, final = 0.591632 7.55705e-09 Force max component initial, final = 0.491617 5.14162e-09 Final line search alpha, max atom move = 1 5.14162e-09 Iterations, force evaluations = 1609 3217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37202 | 0.37202 | 0.37202 | 0.0 | 72.02 Neigh | 0.039716 | 0.039716 | 0.039716 | 0.0 | 7.69 Comm | 0.025743 | 0.025743 | 0.025743 | 0.0 | 4.98 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.05 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.26 Other | | 0.07745 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 188 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2522736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2522736 -235.38362 -235.38362 -165.28957 -103.53954 -124.93478 -267.39439 -235.38362 0 2522800 -235.38584 -235.38584 12.003335 8.0449096 6.8241577 21.140939 -235.38584 0 2522900 -235.38598 -235.38598 -13.214258 -15.952896 -16.784233 -6.9056441 -235.38598 0 2523000 -235.38607 -235.38607 -6.0426415 -2.794695 -1.7916096 -13.54162 -235.38607 0 2523100 -235.38613 -235.38613 4.5920489 1.1814973 0.1093146 12.485335 -235.38613 0 2523200 -235.38617 -235.38617 -7.6638049 -9.2509833 -9.7468184 -3.993613 -235.38617 0 2523300 -235.3862 -235.3862 -3.7013347 -1.7002033 -1.0693015 -8.3344991 -235.3862 0 2523400 -235.38623 -235.38623 4.0784725 2.7200349 2.2840283 7.2313542 -235.38623 0 2523500 -235.38637 -235.38637 -2.2114396 -3.1045815 -3.3934827 -0.13625479 -235.38637 0 2523600 -235.38646 -235.38646 -1.5603415 -1.2518448 -1.1491013 -2.2800783 -235.38646 0 2523700 -235.38646 -235.38646 0.36819346 0.07270853 0.094489357 0.93738248 -235.38646 0 2523800 -235.38646 -235.38646 -0.013211437 -0.032660764 0.053024074 -0.059997622 -235.38646 0 2523900 -235.38646 -235.38646 -0.020522384 -0.024806509 -0.013592183 -0.023168461 -235.38646 0 2524000 -235.38646 -235.38646 -0.00014844022 0.00040491975 -0.00050137576 -0.00034886464 -235.38646 0 2524029 -235.38646 -235.38646 0.00044327674 0.0014426928 0.0017555149 -0.0018683774 -235.38646 0 Loop time of 0.719732 on 1 procs for 1293 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.383622713 -235.386464389 -235.386464389 Force two-norm initial, final = 0.677044 6.64346e-06 Force max component initial, final = 0.572791 4.00275e-06 Final line search alpha, max atom move = 1 4.00275e-06 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31733 | 0.31733 | 0.31733 | 0.0 | 44.09 Neigh | 0.28311 | 0.28311 | 0.28311 | 0.0 | 39.34 Comm | 0.046812 | 0.046812 | 0.046812 | 0.0 | 6.50 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.03 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.15 Other | | 0.07118 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1371 Dangerous builds = 1228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2524029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2524029 -235.38772 -235.38772 -151.46575 -93.031099 -112.19079 -249.17536 -235.38772 0 2524100 -235.38907 -235.38907 26.350094 17.743473 13.230663 48.076145 -235.38907 0 2524200 -235.38962 -235.38962 -22.524697 -26.692851 -29.119766 -11.761475 -235.38962 0 2524300 -235.38981 -235.38981 -7.5270095 -3.8284877 -1.7202005 -17.03234 -235.38981 0 2524400 -235.38992 -235.38992 4.0514932 1.4870619 -0.045986651 10.713404 -235.38992 0 2524500 -235.38997 -235.38997 -8.3984706 -9.9486216 -10.912457 -4.3343332 -235.38997 0 2524600 -235.39 -235.39 -3.493947 -1.7708882 -0.73870538 -7.9722476 -235.39 0 2524700 -235.39003 -235.39003 3.9527004 2.6156118 1.8064238 7.4360655 -235.39003 0 2524800 -235.39021 -235.39021 -12.378978 -11.979131 -11.336653 -13.821151 -235.39021 0 2524900 -235.39024 -235.39024 -2.6982271 -5.0183496 -0.7439635 -2.3323683 -235.39024 0 2525000 -235.39024 -235.39024 -0.031830732 0.010876661 0.072377013 -0.17874587 -235.39024 0 2525100 -235.39024 -235.39024 0.016170876 -0.085514948 0.0024529982 0.13157458 -235.39024 0 2525200 -235.39024 -235.39024 -0.010759303 -0.014188996 -0.01524657 -0.0028423421 -235.39024 0 2525212 -235.39024 -235.39024 -0.0015369384 -0.00012942521 -0.0033990441 -0.0010823459 -235.39024 0 Loop time of 0.666709 on 1 procs for 1183 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 = -235.387722571 -235.390239883 -235.390239883 Force two-norm initial, final = 0.625399 1.15895e-05 Force max component initial, final = 0.533568 7.27685e-06 Final line search alpha, max atom move = 1 7.27685e-06 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29262 | 0.29262 | 0.29262 | 0.0 | 43.89 Neigh | 0.26497 | 0.26497 | 0.26497 | 0.0 | 39.74 Comm | 0.043303 | 0.043303 | 0.043303 | 0.0 | 6.50 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.03 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.16 Other | | 0.06456 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1302 Dangerous builds = 1157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2525212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2525212 -235.38342 -235.38342 -77.514866 -43.245845 -82.927113 -106.37164 -235.38342 0 2525300 -235.38361 -235.38361 -4.667875 -7.6344723 -10.763388 4.3942357 -235.38361 0 2525400 -235.38364 -235.38364 2.547956 3.5264771 4.5689614 -0.45157049 -235.38364 0 2525500 -235.38366 -235.38366 -4.2048815 -3.809276 -3.4309971 -5.3743714 -235.38366 0 2525600 -235.38371 -235.38371 6.0464025 15.181554 -4.1773106 7.1349637 -235.38371 0 2525700 -235.38372 -235.38372 0.85167208 0.51355054 0.2451978 1.7962679 -235.38372 0 2525800 -235.38372 -235.38372 -0.074565484 -0.12361426 -0.012775626 -0.087306568 -235.38372 0 2525853 -235.38372 -235.38372 -0.0083930237 -0.017711155 -0.00057287314 -0.0068950429 -235.38372 0 Loop time of 0.351678 on 1 procs for 641 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 = -235.383418429 -235.383724396 -235.383724396 Force two-norm initial, final = 0.304748 4.67217e-05 Force max component initial, final = 0.227704 3.79004e-05 Final line search alpha, max atom move = 1 3.79004e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15308 | 0.15308 | 0.15308 | 0.0 | 43.53 Neigh | 0.14043 | 0.14043 | 0.14043 | 0.0 | 39.93 Comm | 0.023261 | 0.023261 | 0.023261 | 0.0 | 6.61 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.16 Other | | 0.03422 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 642 Dangerous builds = 563 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2525853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2525853 -235.36145 -235.36145 13.432422 1.4617692 -31.221493 70.056991 -235.36145 0 2525900 -235.36187 -235.36187 5.8473311 7.1754343 9.1647977 1.2017612 -235.36187 0 2526000 -235.36191 -235.36191 -5.596473 -5.2426183 -4.8313539 -6.7154469 -235.36191 0 2526100 -235.36193 -235.36193 -1.4367079 -2.3870276 -3.711015 1.7879188 -235.36193 0 2526200 -235.36193 -235.36193 2.9323609 3.1681614 3.5431113 2.0858101 -235.36193 0 2526300 -235.36196 -235.36196 -0.29458713 -0.33465972 -0.97324808 0.4241464 -235.36196 0 2526400 -235.36196 -235.36196 0.049113035 0.37465805 0.077746908 -0.30506585 -235.36196 0 2526500 -235.36196 -235.36196 0.011033816 0.021301096 0.020598946 -0.0087985948 -235.36196 0 2526600 -235.36196 -235.36196 0.074924385 0.076883786 0.079172894 0.068716473 -235.36196 0 2526700 -235.36196 -235.36196 -0.0074798337 -0.010957126 -0.0094133247 -0.0020690502 -235.36196 0 2526800 -235.36196 -235.36196 0.00024900747 -0.00056091447 -0.0028815024 0.0041894393 -235.36196 0 2526818 -235.36196 -235.36196 0.00015145989 -0.00096326782 0.00018878883 0.0012288587 -235.36196 0 Loop time of 0.41861 on 1 procs for 965 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 = -235.361446822 -235.361958039 -235.361958039 Force two-norm initial, final = 0.17185 3.66108e-06 Force max component initial, final = 0.149943 2.62959e-06 Final line search alpha, max atom move = 1 2.62959e-06 Iterations, force evaluations = 965 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22051 | 0.22051 | 0.22051 | 0.0 | 52.68 Neigh | 0.12306 | 0.12306 | 0.12306 | 0.0 | 29.40 Comm | 0.025342 | 0.025342 | 0.025342 | 0.0 | 6.05 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.04 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.20 Other | | 0.04869 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 622 Dangerous builds = 546 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2526818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2526818 -235.32861 -235.32861 147.18941 73.583842 76.106015 291.87838 -235.32861 0 2526900 -235.33276 -235.33276 -20.899262 -24.003944 -27.780923 -10.912919 -235.33276 0 2527000 -235.33297 -235.33297 -6.3035144 -3.3358236 -0.086097275 -15.488622 -235.33297 0 2527100 -235.33311 -235.33311 7.1779658 4.0423659 0.68636857 16.805163 -235.33311 0 2527200 -235.3332 -235.3332 -11.951233 -13.745511 -15.879495 -6.2286927 -235.3332 0 2527300 -235.33328 -235.33328 -3.9428777 -2.0840598 -0.13887082 -9.6057023 -235.33328 0 2527400 -235.33333 -235.33333 4.6891443 2.6127993 0.46337852 10.991255 -235.33333 0 2527500 -235.33337 -235.33337 -8.292995 -9.5493517 -11.014189 -4.3154441 -235.33337 0 2527600 -235.33341 -235.33341 -2.8875102 -1.5274144 -0.13573172 -6.9993844 -235.33341 0 2527700 -235.33344 -235.33344 3.520405 1.9544676 0.36234243 8.2444049 -235.33344 0 2527800 -235.33347 -235.33347 -6.3052933 -7.2482402 -8.3377773 -3.3298624 -235.33347 0 2527900 -235.33349 -235.33349 -2.4637775 -1.3068697 -0.13763278 -5.9468299 -235.33349 0 2528000 -235.33351 -235.33351 3.2191486 2.1163273 1.017972 6.5231463 -235.33351 0 2528100 -235.33352 -235.33352 -4.9651289 -5.6685817 -6.4809495 -2.7458555 -235.33352 0 2528200 -235.33354 -235.33354 -2.1671137 -1.1181337 -0.065096054 -5.3181114 -235.33354 0 2528300 -235.33355 -235.33355 2.8375537 1.9555928 1.0878733 5.469195 -235.33355 0 2528400 -235.33356 -235.33356 -4.1448202 -4.727219 -5.3973911 -2.3098505 -235.33356 0 2528500 -235.33357 -235.33357 -1.6669274 -0.75397297 0.16039687 -4.407206 -235.33357 0 2528600 -235.33358 -235.33358 2.7363256 1.9813941 1.2480203 4.9795623 -235.33358 0 2528700 -235.33359 -235.33359 -3.3681677 -3.9135257 -4.5306245 -1.660353 -235.33359 0 2528800 -235.3336 -235.3336 -1.3164019 -0.47800341 0.36047101 -3.8316733 -235.3336 0 2528900 -235.33361 -235.33361 2.6072986 1.9393172 1.2970503 4.5855283 -235.33361 0 2529000 -235.33362 -235.33362 -2.7120731 -3.2211486 -3.7883202 -1.1267503 -235.33362 0 2529100 -235.33363 -235.33363 -1.017572 -0.19651412 0.62698792 -3.4831898 -235.33363 0 2529200 -235.33363 -235.33363 2.3008892 1.6666458 1.0555619 4.18046 -235.33363 0 2529300 -235.33364 -235.33364 -2.3242236 -2.680715 -3.0844787 -1.207477 -235.33364 0 2529400 -235.33379 -235.33379 -10.318087 -10.535002 -10.69521 -9.7240492 -235.33379 0 2529500 -235.33379 -235.33379 1.2461925 1.7843224 0.67975996 1.2744952 -235.33379 0 2529600 -235.33379 -235.33379 1.0585207 0.71247489 1.0527006 1.4103866 -235.33379 0 2529700 -235.33379 -235.33379 0.021092566 0.078580517 0.0091654713 -0.02446829 -235.33379 0 2529800 -235.33379 -235.33379 0.024279096 0.017915055 0.022910058 0.032012176 -235.33379 0 2529900 -235.33379 -235.33379 0.045104897 0.035311805 0.033670751 0.066332135 -235.33379 0 2530000 -235.33379 -235.33379 -0.0079195494 -0.0083771413 -0.0080920893 -0.0072894178 -235.33379 0 2530078 -235.33379 -235.33379 -0.002910071 0.0028195782 -0.0083342854 -0.0032155057 -235.33379 0 Loop time of 1.98374 on 1 procs for 3260 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328608111 -235.333793492 -235.333793492 Force two-norm initial, final = 0.678091 2.07596e-05 Force max component initial, final = 0.624734 1.78457e-05 Final line search alpha, max atom move = 1 1.78457e-05 Iterations, force evaluations = 3260 6519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7864 | 0.7864 | 0.7864 | 0.0 | 39.64 Neigh | 0.88083 | 0.88083 | 0.88083 | 0.0 | 44.40 Comm | 0.13388 | 0.13388 | 0.13388 | 0.0 | 6.75 Output | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.03 Modify | 0.0028152 | 0.0028152 | 0.0028152 | 0.0 | 0.14 Other | | 0.1793 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 4216 Dangerous builds = 3779 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2530078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2530078 -235.30769 -235.30769 254.35893 138.60872 178.76615 445.70192 -235.30769 0 2530100 -235.31533 -235.31533 -14.694958 -9.6517034 -10.304478 -24.128692 -235.31533 0 2530200 -235.31626 -235.31626 -16.7193 -15.536222 -15.043722 -19.577955 -235.31626 0 2530300 -235.31642 -235.31642 -7.7147023 -13.532066 -16.395547 6.7835056 -235.31642 0 2530400 -235.31655 -235.31655 5.6889228 8.0427285 9.1957984 -0.17175864 -235.31655 0 2530500 -235.31717 -235.31717 -5.9638119 -7.1351333 -7.6869102 -3.0693921 -235.31717 0 2530600 -235.31719 -235.31719 -2.3423734 -0.92853587 -0.32483785 -5.7737463 -235.31719 0 2530700 -235.3172 -235.3172 2.8924362 1.7881508 1.3246544 5.5645035 -235.3172 0 2530800 -235.31731 -235.31731 -4.028009 -5.0784888 -5.5424582 -1.4630801 -235.31731 0 2530900 -235.31747 -235.31747 1.8149154 8.7025592 12.919177 -16.17699 -235.31747 0 2531000 -235.31749 -235.31749 -5.076078 -4.1658179 -3.8017385 -7.2606775 -235.31749 0 2531100 -235.3175 -235.3175 -1.0636915 -1.2581119 -0.91918524 -1.0137773 -235.3175 0 2531200 -235.3175 -235.3175 -0.026829362 -0.051848512 0.026138569 -0.054778143 -235.3175 0 2531300 -235.3175 -235.3175 0.02952433 0.025871665 0.038574971 0.024126354 -235.3175 0 2531400 -235.3175 -235.3175 -1.7133909e-05 -0.00025409234 0.00017130445 3.1386155e-05 -235.3175 0 2531500 -235.3175 -235.3175 0.00027239573 0.00035978167 0.00028110869 0.00017629682 -235.3175 0 2531546 -235.3175 -235.3175 -2.2146911e-07 -6.0901776e-07 -2.7737868e-07 2.2198912e-07 -235.3175 0 Loop time of 0.746411 on 1 procs for 1468 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 = -235.307685143 -235.31749992 -235.31749992 Force two-norm initial, final = 1.08524 4.38484e-09 Force max component initial, final = 0.954419 1.30568e-09 Final line search alpha, max atom move = 0.5 6.52838e-10 Iterations, force evaluations = 1468 2935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34117 | 0.34117 | 0.34117 | 0.0 | 45.71 Neigh | 0.2797 | 0.2797 | 0.2797 | 0.0 | 37.47 Comm | 0.048476 | 0.048476 | 0.048476 | 0.0 | 6.49 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.03 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.17 Other | | 0.07551 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1416 Dangerous builds = 1248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2531546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2531546 -235.302 -235.302 187.92538 110.25532 141.32141 312.1994 -235.302 0 2531600 -235.30404 -235.30404 7.1140045 10.759895 11.497667 -0.91554895 -235.30404 0 2531700 -235.30418 -235.30418 -12.131203 -11.07133 -10.853557 -14.468723 -235.30418 0 2531800 -235.30426 -235.30426 -4.6191754 -8.8250022 -9.8540895 4.8215656 -235.30426 0 2531900 -235.30431 -235.30431 3.5058771 5.3922692 5.8519821 -0.72662001 -235.30431 0 2532000 -235.30435 -235.30435 -6.9663545 -6.3382808 -6.2096053 -8.3511775 -235.30435 0 2532100 -235.30438 -235.30438 -2.6957245 -5.2731166 -5.8925223 3.0784653 -235.30438 0 2532200 -235.3044 -235.3044 2.3753653 3.7406566 4.0695959 -0.68415683 -235.3044 0 2532300 -235.30442 -235.30442 -4.7230563 -4.184427 -4.0715569 -5.913185 -235.30442 0 2532400 -235.30443 -235.30443 -1.9167953 -3.7433178 -4.1783064 2.1712383 -235.30443 0 2532500 -235.30445 -235.30445 2.3308326 3.3004241 3.5342406 0.15783309 -235.30445 0 2532600 -235.30446 -235.30446 -3.4856726 -2.9908973 -2.885481 -4.5806396 -235.30446 0 2532700 -235.30447 -235.30447 -1.4918089 -3.0017975 -3.3590614 1.8854321 -235.30447 0 2532800 -235.30447 -235.30447 2.5937453 3.3102842 3.48484 0.98611164 -235.30447 0 2532900 -235.30448 -235.30448 -2.8162009 -2.2523224 -2.1293068 -4.0669736 -235.30448 0 2533000 -235.30449 -235.30449 -1.3690013 -2.6025538 -2.8938064 1.3893563 -235.30449 0 2533100 -235.3045 -235.3045 2.9975529 3.4877781 3.6103949 1.8944858 -235.3045 0 2533200 -235.3045 -235.3045 -2.671372 -1.9119672 -1.7435344 -4.3586145 -235.3045 0 2533300 -235.30461 -235.30461 -2.3614506 -2.3139851 -2.6040901 -2.1662767 -235.30461 0 2533400 -235.30461 -235.30461 -0.064208052 -0.11213862 -0.065232505 -0.015253025 -235.30461 0 2533500 -235.30461 -235.30461 0.15368527 0.29396093 0.20951003 -0.04241514 -235.30461 0 2533600 -235.30461 -235.30461 0.061063327 0.038666268 0.023280939 0.12124277 -235.30461 0 2533700 -235.30461 -235.30461 0.035194473 0.049890503 0.0077215385 0.047971377 -235.30461 0 2533800 -235.30461 -235.30461 0.030404532 -0.0044615482 0.080453792 0.015221352 -235.30461 0 2533838 -235.30461 -235.30461 0.0079555262 0.010412684 0.012709413 0.00074448124 -235.30461 0 Loop time of 1.3461 on 1 procs for 2292 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 = -235.30199541 -235.304609287 -235.304609287 Force two-norm initial, final = 0.777931 4.35839e-05 Force max component initial, final = 0.668992 2.72405e-05 Final line search alpha, max atom move = 1 2.72405e-05 Iterations, force evaluations = 2292 4584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55815 | 0.55815 | 0.55815 | 0.0 | 41.46 Neigh | 0.5704 | 0.5704 | 0.5704 | 0.0 | 42.37 Comm | 0.090062 | 0.090062 | 0.090062 | 0.0 | 6.69 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.03 Modify | 0.0019996 | 0.0019996 | 0.0019996 | 0.0 | 0.15 Other | | 0.1251 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2845 Dangerous builds = 2544 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2533838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2533838 -235.28335 -235.28335 177.43138 102.06042 143.21153 287.02218 -235.28335 0 2533900 -235.2847 -235.2847 8.6568826 4.7184218 4.3605908 16.891635 -235.2847 0 2534000 -235.28479 -235.28479 -10.576723 -13.004616 -13.20724 -5.518312 -235.28479 0 2534100 -235.28484 -235.28484 -4.2263575 -1.5218569 -1.2751986 -9.8820172 -235.28484 0 2534200 -235.28497 -235.28497 -3.6785645 -5.9974106 -6.1231892 1.0849064 -235.28497 0 2534300 -235.28507 -235.28507 -0.46263445 -0.27372954 0.56308082 -1.6772546 -235.28507 0 2534400 -235.28508 -235.28508 -0.67965448 -0.68394033 -0.5835686 -0.77145452 -235.28508 0 2534500 -235.28508 -235.28508 1.5908623 3.3432098 0.15415234 1.2752248 -235.28508 0 2534600 -235.28508 -235.28508 -0.32393074 0.21100731 -1.2247642 0.041964629 -235.28508 0 2534700 -235.28508 -235.28508 -0.15887891 -0.014730367 -0.39606634 -0.065840019 -235.28508 0 2534800 -235.28508 -235.28508 0.038720882 0.064369753 0.051448556 0.00034433861 -235.28508 0 2534900 -235.28508 -235.28508 -0.00013640915 -0.0045648483 0.0079426804 -0.0037870596 -235.28508 0 2535000 -235.28508 -235.28508 1.1533636e-05 -0.0013906138 -0.0012213533 0.002646568 -235.28508 0 2535100 -235.28508 -235.28508 0.00025790811 0.00024692821 0.00032944039 0.00019735574 -235.28508 0 2535200 -235.28508 -235.28508 -1.8075942e-06 -1.0332718e-06 5.9396773e-06 -1.0329188e-05 -235.28508 0 2535300 -235.28508 -235.28508 2.0549808e-06 4.1198104e-06 1.8507856e-06 1.9434646e-07 -235.28508 0 2535400 -235.28508 -235.28508 1.323993e-07 1.4059279e-06 -5.9695005e-07 -4.1177993e-07 -235.28508 0 2535408 -235.28508 -235.28508 -8.4513192e-07 -2.0382205e-06 1.1567883e-06 -1.6539636e-06 -235.28508 0 Loop time of 0.637284 on 1 procs for 1570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.283351258 -235.285084922 -235.285084922 Force two-norm initial, final = 0.726237 6.17642e-09 Force max component initial, final = 0.615253 4.37144e-09 Final line search alpha, max atom move = 1 4.37144e-09 Iterations, force evaluations = 1570 3138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36903 | 0.36903 | 0.36903 | 0.0 | 57.91 Neigh | 0.14706 | 0.14706 | 0.14706 | 0.0 | 23.08 Comm | 0.037048 | 0.037048 | 0.037048 | 0.0 | 5.81 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.05 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.22 Other | | 0.08242 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 706 Dangerous builds = 614 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2535408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2535408 -235.25609 -235.25609 183.23246 99.419883 147.72401 302.55349 -235.25609 0 2535500 -235.25767 -235.25767 6.9824139 3.6526359 3.8441521 13.450454 -235.25767 0 2535600 -235.25773 -235.25773 -8.68677 -10.856705 -10.677206 -4.5263985 -235.25773 0 2535700 -235.25777 -235.25777 -3.6419257 -1.1241243 -1.274062 -8.5275908 -235.25777 0 2535800 -235.25792 -235.25792 3.255678 3.0025912 3.1745257 3.5899172 -235.25792 0 2535900 -235.25797 -235.25797 0.98697518 2.2226445 0.75785307 -0.019572005 -235.25797 0 2536000 -235.25798 -235.25798 -0.10273459 -0.1827157 0.13535498 -0.26084304 -235.25798 0 2536100 -235.25798 -235.25798 -0.21500203 -0.16934761 -0.11643863 -0.35921984 -235.25798 0 2536200 -235.25798 -235.25798 -0.040210745 -0.070235984 -0.014207938 -0.036188312 -235.25798 0 2536300 -235.25798 -235.25798 -0.0017005729 -0.0072991961 -0.010577236 0.012774713 -235.25798 0 2536400 -235.25798 -235.25798 0.0074756451 0.010645111 0.0041766786 0.0076051461 -235.25798 0 2536500 -235.25798 -235.25798 0.00013852004 0.0001430355 0.00014783508 0.00012468955 -235.25798 0 2536600 -235.25798 -235.25798 -6.0812134e-07 5.4855072e-06 1.7062852e-06 -9.0161564e-06 -235.25798 0 2536700 -235.25798 -235.25798 2.2771015e-08 5.3518064e-08 1.2366716e-08 2.4282633e-09 -235.25798 0 2536710 -235.25798 -235.25798 1.8253887e-09 1.486369e-08 -2.0197522e-09 -7.3677715e-09 -235.25798 0 Loop time of 0.516985 on 1 procs for 1302 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.256089579 -235.257981043 -235.257981043 Force two-norm initial, final = 0.757949 3.712e-11 Force max component initial, final = 0.648736 3.18888e-11 Final line search alpha, max atom move = 1 3.18888e-11 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28142 | 0.28142 | 0.28142 | 0.0 | 54.43 Neigh | 0.1414 | 0.1414 | 0.1414 | 0.0 | 27.35 Comm | 0.03119 | 0.03119 | 0.03119 | 0.0 | 6.03 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.05 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.20 Other | | 0.06169 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 698 Dangerous builds = 599 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2536710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2536710 -235.22448 -235.22448 200.64972 105.71015 151.29765 344.94136 -235.22448 0 2536800 -235.22688 -235.22688 -4.1852523 -8.8947069 -7.9371969 4.276147 -235.22688 0 2536900 -235.22692 -235.22692 3.2426035 5.3485367 4.9186566 -0.53938275 -235.22692 0 2537000 -235.22695 -235.22695 -6.280742 -5.571912 -5.6843433 -7.5859708 -235.22695 0 2537100 -235.22699 -235.22699 -5.5166643 -6.9336838 -6.6270584 -2.9892507 -235.22699 0 2537200 -235.227 -235.227 -2.4263811 -0.4323624 -0.81784247 -6.0289384 -235.227 0 2537300 -235.22702 -235.22702 3.0267141 1.5142513 1.8032615 5.7626296 -235.22702 0 2537400 -235.22703 -235.22703 -4.0759511 -5.142593 -4.9125931 -2.1726671 -235.22703 0 2537500 -235.22717 -235.22717 1.2165748 1.3108554 1.2868057 1.0520634 -235.22717 0 2537600 -235.22719 -235.22719 0.62430499 -1.1639176 2.6527817 0.38405091 -235.22719 0 2537700 -235.22719 -235.22719 0.72468963 0.82260422 0.67308831 0.67837637 -235.22719 0 2537800 -235.22719 -235.22719 -0.086518606 -0.45106494 0.12882879 0.062680332 -235.22719 0 2537900 -235.22719 -235.22719 0.12149242 0.10418773 0.21914711 0.041142422 -235.22719 0 2538000 -235.22719 -235.22719 0.0020561257 0.00028998111 0.0035231623 0.0023552337 -235.22719 0 2538100 -235.22719 -235.22719 0.0013820865 -0.00097055796 0.0012259239 0.0038908935 -235.22719 0 2538191 -235.22719 -235.22719 -0.00020249002 -0.00045811147 -0.00016189614 1.2537555e-05 -235.22719 0 Loop time of 0.754872 on 1 procs for 1481 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 = -235.224482044 -235.227189457 -235.227189457 Force two-norm initial, final = 0.846008 1.06607e-06 Force max component initial, final = 0.739845 9.83141e-07 Final line search alpha, max atom move = 1 9.83141e-07 Iterations, force evaluations = 1481 2962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3465 | 0.3465 | 0.3465 | 0.0 | 45.90 Neigh | 0.28064 | 0.28064 | 0.28064 | 0.0 | 37.18 Comm | 0.048699 | 0.048699 | 0.048699 | 0.0 | 6.45 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.03 Modify | 0.0013108 | 0.0013108 | 0.0013108 | 0.0 | 0.17 Other | | 0.0775 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1342 Dangerous builds = 1188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2538191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2538191 -235.19765 -235.19765 258.06921 168.57256 174.18227 431.45279 -235.19765 0 2538200 -235.20151 -235.20151 -51.161185 -57.330358 -50.409525 -45.743673 -235.20151 0 2538300 -235.20187 -235.20187 -16.985907 -15.069128 -15.501138 -20.387454 -235.20187 0 2538400 -235.20202 -235.20202 -6.1447215 -13.185198 -11.392131 6.1431648 -235.20202 0 2538500 -235.20211 -235.20211 4.7443394 7.6949548 6.9506183 -0.41255502 -235.20211 0 2538600 -235.20217 -235.20217 -8.7090771 -7.7165675 -7.9427689 -10.467895 -235.20217 0 2538700 -235.20221 -235.20221 -3.7321636 -7.9987869 -6.9271412 3.7294373 -235.20221 0 2538800 -235.20225 -235.20225 3.1454614 5.143929 4.6407947 -0.34833934 -235.20225 0 2538900 -235.20228 -235.20228 -6.1998047 -5.4789354 -5.6436005 -7.4768782 -235.20228 0 2539000 -235.2023 -235.2023 -2.5314278 -5.5879151 -4.8242981 2.8179298 -235.2023 0 2539100 -235.20232 -235.20232 2.4535475 4.1110996 3.695225 -0.44568212 -235.20232 0 2539200 -235.20234 -235.20234 -4.6912657 -4.0185641 -4.1744111 -5.8808218 -235.20234 0 2539300 -235.20235 -235.20235 -1.9494697 -4.3311879 -3.7378472 2.2206261 -235.20235 0 2539400 -235.20236 -235.20236 2.3952887 3.6950905 3.3686959 0.12207973 -235.20236 0 2539500 -235.20238 -235.20238 -3.7873733 -3.1580494 -3.3048947 -4.8991758 -235.20238 0 2539600 -235.20239 -235.20239 -1.6545955 -3.7153518 -3.2030953 1.9546605 -235.20239 0 2539700 -235.2024 -235.2024 2.4946741 3.5206461 3.262128 0.7012483 -235.2024 0 2539800 -235.20241 -235.20241 -3.0680588 -2.4170232 -2.570615 -4.2165381 -235.20241 0 2539900 -235.20241 -235.20241 -1.4432163 -3.2276028 -2.7846304 1.6825844 -235.20241 0 2540000 -235.20242 -235.20242 2.8058762 3.6140527 3.4088116 1.3947643 -235.20242 0 2540100 -235.20243 -235.20243 -2.7974394 -2.0228859 -2.2073472 -4.162085 -235.20243 0 2540200 -235.20244 -235.20244 -1.4092373 -2.9479571 -2.5659713 1.2862166 -235.20244 0 2540300 -235.20244 -235.20244 2.4795176 3.0694107 2.9187934 1.4503487 -235.20244 0 2540400 -235.20257 -235.20257 -3.3227004 -8.5196312 -7.0266327 5.5781627 -235.20257 0 2540500 -235.20258 -235.20258 1.8700798 1.0378379 2.6229238 1.9494777 -235.20258 0 2540600 -235.20258 -235.20258 0.23417443 0.46199162 -0.33009523 0.5706269 -235.20258 0 2540700 -235.20258 -235.20258 0.47743359 0.42718693 0.322131 0.68298282 -235.20258 0 2540800 -235.20258 -235.20258 -0.0075071994 -0.0078613455 -0.011004211 -0.0036560416 -235.20258 0 2540830 -235.20258 -235.20258 -0.00095872743 -0.0014177253 -0.0012241626 -0.00023429446 -235.20258 0 Loop time of 1.65535 on 1 procs for 2639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197650149 -235.202577993 -235.202577993 Force two-norm initial, final = 1.07151 4.45409e-06 Force max component initial, final = 0.925703 3.04315e-06 Final line search alpha, max atom move = 1 3.04315e-06 Iterations, force evaluations = 2639 5278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63375 | 0.63375 | 0.63375 | 0.0 | 38.29 Neigh | 0.76354 | 0.76354 | 0.76354 | 0.0 | 46.13 Comm | 0.11191 | 0.11191 | 0.11191 | 0.0 | 6.76 Output | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.03 Modify | 0.002259 | 0.002259 | 0.002259 | 0.0 | 0.14 Other | | 0.1434 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 3666 Dangerous builds = 3288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2540830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2540830 -235.1882 -235.1882 292.06355 227.98415 181.61328 466.59323 -235.1882 0 2540900 -235.19326 -235.19326 -17.822129 -15.994029 -16.229516 -21.24284 -235.19326 0 2541000 -235.19344 -235.19344 -6.6307466 -14.083691 -13.014451 7.205902 -235.19344 0 2541100 -235.19355 -235.19355 5.3458394 8.5786193 8.1245994 -0.66570063 -235.19355 0 2541200 -235.19363 -235.19363 -9.7653283 -8.7586786 -8.8808907 -11.656416 -235.19363 0 2541300 -235.19368 -235.19368 -3.9293118 -8.3469675 -7.7474271 4.306459 -235.19368 0 2541400 -235.19373 -235.19373 3.3994585 5.4976036 5.2133075 -0.5125357 -235.19373 0 2541500 -235.19376 -235.19376 -6.6960376 -5.9902369 -6.0742156 -8.0236603 -235.19376 0 2541600 -235.19379 -235.19379 -2.7839273 -5.9473384 -5.5244262 3.1199827 -235.19379 0 2541700 -235.19381 -235.19381 2.5602619 4.207244 3.9865702 -0.51302837 -235.19381 0 2541800 -235.19383 -235.19383 -5.0256882 -4.4001063 -4.4749535 -6.2020047 -235.19383 0 2541900 -235.19385 -235.19385 -2.0158764 -4.4022668 -4.08601 2.4406475 -235.19385 0 2542000 -235.19386 -235.19386 2.4442624 3.7518226 3.5772144 0.0037503483 -235.19386 0 2542100 -235.19388 -235.19388 -4.0405958 -3.4510208 -3.5220523 -5.1487142 -235.19388 0 2542200 -235.19389 -235.19389 -1.7896564 -3.8392418 -3.5691656 2.039438 -235.19389 0 2542300 -235.1939 -235.1939 2.4959427 3.5203937 3.3834352 0.58399934 -235.1939 0 2542400 -235.19391 -235.19391 -3.229571 -2.6525474 -2.7227569 -4.3134088 -235.19391 0 2542500 -235.19392 -235.19392 -1.4916519 -3.2757138 -3.0416534 1.8424113 -235.19392 0 2542600 -235.19393 -235.19393 2.6680396 3.4446147 3.3400035 1.2195005 -235.19393 0 2542700 -235.19406 -235.19406 -2.4927775 -4.9054242 -4.7075399 2.1346317 -235.19406 0 2542800 -235.19409 -235.19409 -0.27756643 -0.24270508 0.027929754 -0.61792395 -235.19409 0 2542900 -235.19409 -235.19409 1.6492417 2.9330714 0.59171586 1.422938 -235.19409 0 2543000 -235.19409 -235.19409 -0.021058788 -0.21880796 0.008555236 0.14707636 -235.19409 0 2543100 -235.19409 -235.19409 2.0398215 2.3958086 1.9174375 1.8062184 -235.19409 0 2543200 -235.19409 -235.19409 0.0036120878 0.0081975485 0.0017429362 0.00089577862 -235.19409 0 2543288 -235.19409 -235.19409 0.00010830019 0.00052007858 7.6036311e-05 -0.00027121431 -235.19409 0 Loop time of 1.48684 on 1 procs for 2458 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 = -235.188201841 -235.194094895 -235.194094895 Force two-norm initial, final = 1.19152 1.94835e-06 Force max component initial, final = 1.00153 1.11663e-06 Final line search alpha, max atom move = 1 1.11663e-06 Iterations, force evaluations = 2458 4915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59583 | 0.59583 | 0.59583 | 0.0 | 40.07 Neigh | 0.65503 | 0.65503 | 0.65503 | 0.0 | 44.05 Comm | 0.099605 | 0.099605 | 0.099605 | 0.0 | 6.70 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.03 Modify | 0.0021193 | 0.0021193 | 0.0021193 | 0.0 | 0.14 Other | | 0.1338 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 3162 Dangerous builds = 2825 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2543288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2543288 -235.19366 -235.19366 199.90433 160.62717 147.35961 291.7262 -235.19366 0 2543300 -235.19486 -235.19486 -5.1048036 -2.6136814 4.5630624 -17.263792 -235.19486 0 2543400 -235.19496 -235.19496 6.6346405 3.4325444 3.5785223 12.892855 -235.19496 0 2543500 -235.19501 -235.19501 -7.9425786 -9.9313267 -9.7944694 -4.1019396 -235.19501 0 2543600 -235.19504 -235.19504 -3.1883519 -0.97923453 -1.0811193 -7.504702 -235.19504 0 2543700 -235.19515 -235.19515 0.87275598 -0.25883492 -0.20696103 3.0840639 -235.19515 0 2543800 -235.19519 -235.19519 2.5622347 -0.41511787 1.9302111 6.171611 -235.19519 0 2543900 -235.19519 -235.19519 0.00031629541 -0.1138843 0.032463351 0.082369835 -235.19519 0 2544000 -235.1952 -235.1952 0.043239817 -0.28319014 0.43761631 -0.02470672 -235.1952 0 2544100 -235.1952 -235.1952 0.0099953946 0.013472815 0.011117221 0.0053961481 -235.1952 0 2544200 -235.1952 -235.1952 0.013944136 0.015708873 -0.0075474073 0.033670942 -235.1952 0 2544300 -235.1952 -235.1952 0.00096015198 0.00090940745 0.0022285787 -0.00025753018 -235.1952 0 2544400 -235.1952 -235.1952 0.00016604107 -0.0052726731 0.0024905421 0.0032802543 -235.1952 0 2544500 -235.1952 -235.1952 9.0062323e-07 4.6656748e-06 4.3305886e-06 -6.2943937e-06 -235.1952 0 2544600 -235.1952 -235.1952 -1.6218882e-08 -4.6281204e-09 -2.2550102e-08 -2.1478424e-08 -235.1952 0 2544619 -235.1952 -235.1952 8.5952808e-09 1.4978373e-08 -7.4152039e-10 1.154899e-08 -235.1952 0 Loop time of 0.574048 on 1 procs for 1331 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 = -235.193656853 -235.195195543 -235.195195543 Force two-norm initial, final = 0.786333 6.41656e-11 Force max component initial, final = 0.62647 3.21728e-11 Final line search alpha, max atom move = 1 3.21728e-11 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31174 | 0.31174 | 0.31174 | 0.0 | 54.31 Neigh | 0.15698 | 0.15698 | 0.15698 | 0.0 | 27.35 Comm | 0.034438 | 0.034438 | 0.034438 | 0.0 | 6.00 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.04 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.20 Other | | 0.06949 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 740 Dangerous builds = 651 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2544619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2544619 -235.19558 -235.19558 141.23506 111.47385 111.06697 201.16435 -235.19558 0 2544700 -235.19611 -235.19611 4.798713 2.5369628 2.6679235 9.1912527 -235.19611 0 2544800 -235.19614 -235.19614 -5.4237909 -6.7388234 -6.6325939 -2.8999556 -235.19614 0 2544900 -235.19615 -235.19615 -1.8384844 -0.24661431 -0.34144194 -4.927397 -235.19615 0 2545000 -235.19616 -235.19616 2.8312315 1.7018 1.7655562 5.0263383 -235.19616 0 2545100 -235.19617 -235.19617 -2.3065956 -3.0624861 -3.0044291 -0.85287152 -235.19617 0 2545200 -235.19618 -235.19618 -6.5578629 -1.9382002 -2.2112155 -15.524173 -235.19618 0 2545300 -235.19622 -235.19622 -0.20738584 -0.88155567 0.03266374 0.22673442 -235.19622 0 2545400 -235.19622 -235.19622 -1.465126 -1.945234 -0.96717835 -1.4829655 -235.19622 0 2545500 -235.19622 -235.19622 -0.059802368 -0.11695004 0.035597445 -0.098054509 -235.19622 0 2545600 -235.19622 -235.19622 -0.026565856 -0.015526689 -0.02256407 -0.041606808 -235.19622 0 2545700 -235.19622 -235.19622 -0.00025042667 -0.0167154 0.020215254 -0.0042511338 -235.19622 0 2545800 -235.19622 -235.19622 -0.011934516 -0.020197908 -0.010394053 -0.0052115867 -235.19622 0 2545900 -235.19622 -235.19622 -0.0026528921 -0.0016299961 -0.0028469214 -0.0034817588 -235.19622 0 2546000 -235.19622 -235.19622 -0.0013656948 -0.00071995301 -0.0010794155 -0.002297716 -235.19622 0 2546033 -235.19622 -235.19622 -3.0121644e-05 -8.9964278e-05 -0.0001577455 0.00015734485 -235.19622 0 Loop time of 0.652733 on 1 procs for 1414 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195579067 -235.196224242 -235.196224242 Force two-norm initial, final = 0.551079 1.19379e-06 Force max component initial, final = 0.43211 3.38902e-07 Final line search alpha, max atom move = 1 3.38902e-07 Iterations, force evaluations = 1414 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32975 | 0.32975 | 0.32975 | 0.0 | 50.52 Neigh | 0.20957 | 0.20957 | 0.20957 | 0.0 | 32.11 Comm | 0.039911 | 0.039911 | 0.039911 | 0.0 | 6.11 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.04 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.19 Other | | 0.07203 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1048 Dangerous builds = 936 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2546033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2546033 -235.19644 -235.19644 89.63547 69.365192 70.417088 129.12413 -235.19644 0 2546100 -235.19668 -235.19668 -0.76458779 -1.0739948 -0.87982282 -0.33994574 -235.19668 0 2546200 -235.19669 -235.19669 -0.15492591 -0.35650096 0.12669382 -0.23497059 -235.19669 0 2546300 -235.19669 -235.19669 -0.030640399 -0.21989083 0.055658041 0.072311591 -235.19669 0 2546400 -235.19669 -235.19669 -0.0039107446 0.059951792 0.023844221 -0.095528247 -235.19669 0 2546500 -235.19669 -235.19669 -0.00029367636 -0.0018880117 -0.0029771117 0.0039840944 -235.19669 0 2546600 -235.19669 -235.19669 2.3255173e-05 -7.6929562e-05 -0.00079013776 0.00093683284 -235.19669 0 2546700 -235.19669 -235.19669 0.00091685536 0.00095595699 0.00089736178 0.0008972473 -235.19669 0 2546800 -235.19669 -235.19669 6.1346705e-06 0.00040932492 -0.00030409224 -8.6828666e-05 -235.19669 0 2546900 -235.19669 -235.19669 -2.9735535e-07 -3.0136713e-07 -3.2156914e-07 -2.6912978e-07 -235.19669 0 2546981 -235.19669 -235.19669 4.146831e-09 -4.6368783e-09 4.7937155e-09 1.2283656e-08 -235.19669 0 Loop time of 0.293385 on 1 procs for 948 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 = -235.196436515 -235.19669162 -235.19669162 Force two-norm initial, final = 0.350934 3.208e-11 Force max component initial, final = 0.277416 2.63909e-11 Final line search alpha, max atom move = 1 2.63909e-11 Iterations, force evaluations = 948 1895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21292 | 0.21292 | 0.21292 | 0.0 | 72.57 Neigh | 0.018376 | 0.018376 | 0.018376 | 0.0 | 6.26 Comm | 0.014849 | 0.014849 | 0.014849 | 0.0 | 5.06 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.05 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.28 Other | | 0.04627 | | | 15.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 88 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2546981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2546981 -235.19674 -235.19674 44.784235 34.485747 34.685622 65.181337 -235.19674 0 2547000 -235.1968 -235.1968 -13.200691 -11.463198 -11.483077 -16.655798 -235.1968 0 2547100 -235.19681 -235.19681 0.22049881 0.68941441 -0.06996784 0.042049844 -235.19681 0 2547200 -235.19681 -235.19681 0.041510615 0.062770347 0.069916721 -0.0081552242 -235.19681 0 2547300 -235.19681 -235.19681 0.040766804 0.091698386 0.0080282857 0.022573742 -235.19681 0 2547400 -235.19681 -235.19681 0.011844258 -0.0099142623 0.016847473 0.028599565 -235.19681 0 2547500 -235.19681 -235.19681 0.0073131844 0.0082708835 0.018341412 -0.0046727422 -235.19681 0 2547566 -235.19681 -235.19681 0.01083263 0.017966331 -0.0018250847 0.016356644 -235.19681 0 Loop time of 0.177966 on 1 procs for 585 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196740512 -235.196808252 -235.196808252 Force two-norm initial, final = 0.175971 5.47454e-05 Force max component initial, final = 0.140054 3.86063e-05 Final line search alpha, max atom move = 1 3.86063e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12883 | 0.12883 | 0.12883 | 0.0 | 72.39 Neigh | 0.012116 | 0.012116 | 0.012116 | 0.0 | 6.81 Comm | 0.008924 | 0.008924 | 0.008924 | 0.0 | 5.01 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.05 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.26 Other | | 0.02755 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 54 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2547566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2547566 -235.19681 -235.19681 0.18838228 0.15502381 0.13589632 0.27422671 -235.19681 0 2547600 -235.19681 -235.19681 0.00076235916 0.0039922508 0.0036301921 -0.0053353654 -235.19681 0 2547700 -235.19681 -235.19681 -0.00076884041 -0.00056283548 -0.00056168648 -0.0011819993 -235.19681 0 2547800 -235.19681 -235.19681 1.7811763e-05 -0.00013646273 -0.00011470831 0.00030460633 -235.19681 0 2547900 -235.19681 -235.19681 8.8113798e-06 1.6190811e-05 1.5165037e-05 -4.9217085e-06 -235.19681 0 2548000 -235.19681 -235.19681 6.3218093e-08 2.508042e-07 -6.9433438e-08 8.2835112e-09 -235.19681 0 2548068 -235.19681 -235.19681 -9.2907193e-08 -5.3808801e-08 -9.5187127e-08 -1.2972565e-07 -235.19681 0 Loop time of 0.138299 on 1 procs for 502 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 = -235.196808698 -235.196808699 -235.196808699 Force two-norm initial, final = 0.000740744 3.68968e-10 Force max component initial, final = 0.00058926 2.78755e-10 Final line search alpha, max atom move = 1 2.78755e-10 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10778 | 0.10778 | 0.10778 | 0.0 | 77.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066431 | 0.0066431 | 0.0066431 | 0.0 | 4.80 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.07 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.32 Other | | 0.02333 | | | 16.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5833 ave 5833 max 5833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5833 Ave neighs/atom = 50.2845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2548068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2548068 -235.19663 -235.19663 -44.259686 -34.362057 -34.361733 -64.055267 -235.19663 0 2548100 -235.19669 -235.19669 1.0949494 0.16607329 0.21434544 2.9044295 -235.19669 0 2548200 -235.19669 -235.19669 -0.075327159 -0.095204483 -0.13627813 0.005501138 -235.19669 0 2548300 -235.19669 -235.19669 0.053646423 0.11382153 0.029205322 0.017912416 -235.19669 0 2548400 -235.19669 -235.19669 0.059001967 0.12953354 0.049194722 -0.0017223589 -235.19669 0 2548500 -235.19669 -235.19669 0.011083406 0.0037835357 0.021363384 0.0081033001 -235.19669 0 2548600 -235.19669 -235.19669 0.0082741569 0.0027610397 0.011250455 0.010810976 -235.19669 0 2548700 -235.19669 -235.19669 0.0010573963 0.00036446194 0.0006502933 0.0021574335 -235.19669 0 2548743 -235.19669 -235.19669 -0.0026599429 -0.0026564727 -0.0021973322 -0.0031260237 -235.19669 0 Loop time of 0.212735 on 1 procs for 675 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196627276 -235.196693027 -235.196693027 Force two-norm initial, final = 0.173602 1.04288e-05 Force max component initial, final = 0.137642 6.71723e-06 Final line search alpha, max atom move = 1 6.71723e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15165 | 0.15165 | 0.15165 | 0.0 | 71.28 Neigh | 0.016285 | 0.016285 | 0.016285 | 0.0 | 7.66 Comm | 0.011056 | 0.011056 | 0.011056 | 0.0 | 5.20 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.05 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.26 Other | | 0.03309 | | | 15.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5833 ave 5833 max 5833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5833 Ave neighs/atom = 50.2845 Neighbor list builds = 80 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2548743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2548743 -235.19599 -235.19599 -87.402109 -68.481358 -68.872684 -124.85229 -235.19599 0 2548800 -235.19611 -235.19611 -12.11099 -15.234634 -14.99969 -6.0986461 -235.19611 0 2548900 -235.19617 -235.19617 -3.9261165 -1.3113594 -1.4659663 -9.0010239 -235.19617 0 2549000 -235.19619 -235.19619 3.3096923 1.9180957 1.990379 6.0206021 -235.19619 0 2549100 -235.19621 -235.19621 0.060390046 -0.38488919 -0.35566826 0.92172759 -235.19621 0 2549200 -235.19623 -235.19623 -1.5279401 -2.0795218 -0.89662801 -1.6076704 -235.19623 0 2549300 -235.19623 -235.19623 0.15114321 0.15184711 0.3520049 -0.050422371 -235.19623 0 2549400 -235.19623 -235.19623 0.065793436 -0.0078169066 0.074833064 0.13036415 -235.19623 0 2549500 -235.19623 -235.19623 -0.015581049 0.0031858095 -0.024005995 -0.025922961 -235.19623 0 2549575 -235.19623 -235.19623 0.018411183 0.0048655905 0.023782973 0.026584985 -235.19623 0 Loop time of 0.380915 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195986948 -235.1962304 -235.1962304 Force two-norm initial, final = 0.341321 8.66469e-05 Force max component initial, final = 0.268269 5.71226e-05 Final line search alpha, max atom move = 1 5.71226e-05 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18544 | 0.18544 | 0.18544 | 0.0 | 48.68 Neigh | 0.13075 | 0.13075 | 0.13075 | 0.0 | 34.33 Comm | 0.023759 | 0.023759 | 0.023759 | 0.0 | 6.24 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.05 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.17 Other | | 0.04014 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 710 Dangerous builds = 664 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2549575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2549575 -235.1946 -235.1946 -137.81643 -111.1053 -109.0921 -193.25189 -235.1946 0 2549600 -235.19478 -235.19478 -11.930525 -3.5033955 -3.8946325 -28.393547 -235.19478 0 2549700 -235.19502 -235.19502 11.769942 9.5094778 9.5679657 16.232384 -235.19502 0 2549800 -235.19509 -235.19509 -8.3279142 -10.765358 -10.607107 -3.6112772 -235.19509 0 2549900 -235.19512 -235.19512 -2.9134356 -0.87311182 -0.97228576 -6.8949092 -235.19512 0 2550000 -235.19519 -235.19519 1.7633373 0.77021414 0.81516793 3.7046297 -235.19519 0 2550100 -235.1952 -235.1952 -0.84190505 0.017275175 -1.6934673 -0.84952304 -235.1952 0 2550200 -235.19521 -235.19521 0.030239047 0.043790097 0.026107978 0.020819066 -235.19521 0 2550300 -235.19521 -235.19521 0.032334706 0.11571769 -0.053622445 0.034908879 -235.19521 0 2550400 -235.19521 -235.19521 0.0011823773 0.0011046488 0.0016034664 0.00083901664 -235.19521 0 2550500 -235.19521 -235.19521 0.0019080199 0.0074036633 -0.0028961042 0.0012165005 -235.19521 0 2550572 -235.19521 -235.19521 0.001432422 0.0042314207 -0.0020649205 0.0021307658 -235.19521 0 Loop time of 0.459237 on 1 procs for 997 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 = -235.194596213 -235.195205459 -235.195205459 Force two-norm initial, final = 0.535367 1.21056e-05 Force max component initial, final = 0.415191 9.08935e-06 Final line search alpha, max atom move = 1 9.08935e-06 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21984 | 0.21984 | 0.21984 | 0.0 | 47.87 Neigh | 0.16091 | 0.16091 | 0.16091 | 0.0 | 35.04 Comm | 0.028993 | 0.028993 | 0.028993 | 0.0 | 6.31 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.05 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.16 Other | | 0.04851 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 808 Dangerous builds = 772 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2550572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2550572 -235.19282 -235.19282 -181.72166 -147.18129 -141.9329 -256.0508 -235.19282 0 2550600 -235.19318 -235.19318 -14.574543 -31.240664 -29.608586 17.125621 -235.19318 0 2550700 -235.19363 -235.19363 8.1831358 14.394136 13.695568 -3.5402968 -235.19363 0 2550800 -235.1938 -235.1938 -12.243668 -10.630975 -10.791227 -15.308801 -235.1938 0 2550900 -235.19387 -235.19387 -3.4407038 -7.8834774 -7.3398624 4.9012284 -235.19387 0 2551000 -235.19392 -235.19392 3.0102944 5.1650333 4.8953265 -1.0294765 -235.19392 0 2551100 -235.19395 -235.19395 -5.440329 -4.7254032 -4.8036985 -6.7918853 -235.19395 0 2551200 -235.19397 -235.19397 -1.9281469 -4.266775 -3.972128 2.4544624 -235.19397 0 2551300 -235.19403 -235.19403 -4.0678373 -5.9618556 -5.7098962 -0.53176027 -235.19403 0 2551400 -235.19408 -235.19408 -0.10299644 2.1413079 5.5756519 -8.0259491 -235.19408 0 2551500 -235.19409 -235.19409 -0.042495822 -0.21898726 -1.0082221 1.0997219 -235.19409 0 2551600 -235.19409 -235.19409 0.075358954 0.063304021 -0.0004582885 0.16323113 -235.19409 0 2551700 -235.19409 -235.19409 -0.017762495 -0.073032288 0.12181861 -0.1020738 -235.19409 0 2551800 -235.19409 -235.19409 -0.0057169265 -0.0094292944 0.00090173728 -0.0086232225 -235.19409 0 2551900 -235.19409 -235.19409 -0.013574616 -0.0079448489 -0.019437389 -0.013341611 -235.19409 0 2552000 -235.19409 -235.19409 0.0012071524 -0.00023273382 -0.0038166622 0.0076708533 -235.19409 0 2552100 -235.19409 -235.19409 0.0020161723 0.0022790203 0.0034607183 0.00030877838 -235.19409 0 2552200 -235.19409 -235.19409 0.0013487121 0.0013162068 -0.00059880721 0.0033287368 -235.19409 0 2552300 -235.19409 -235.19409 0.0026771477 0.0022452005 0.0044070975 0.0013791451 -235.19409 0 2552332 -235.19409 -235.19409 1.9007373e-05 -2.9257661e-05 3.4072814e-05 5.2206967e-05 -235.19409 0 Loop time of 0.867234 on 1 procs for 1760 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 = -235.192819519 -235.194089806 -235.194089806 Force two-norm initial, final = 0.706841 1.72954e-06 Force max component initial, final = 0.550009 4.87272e-07 Final line search alpha, max atom move = 0.5 2.43636e-07 Iterations, force evaluations = 1760 3520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41039 | 0.41039 | 0.41039 | 0.0 | 47.32 Neigh | 0.308 | 0.308 | 0.308 | 0.0 | 35.51 Comm | 0.055079 | 0.055079 | 0.055079 | 0.0 | 6.35 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.04 Modify | 0.0015066 | 0.0015066 | 0.0015066 | 0.0 | 0.17 Other | | 0.09194 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1496 Dangerous builds = 1425 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2552332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2552332 -235.19744 -235.19744 -257.37897 -206.05428 -166.23442 -399.8482 -235.19744 0 2552400 -235.20166 -235.20166 6.7005194 11.734523 10.506577 -2.139542 -235.20166 0 2552500 -235.20181 -235.20181 -13.103231 -11.2971 -11.697189 -16.315403 -235.20181 0 2552600 -235.20191 -235.20191 -4.6499807 -10.523827 -9.1074404 5.681325 -235.20191 0 2552700 -235.20198 -235.20198 5.8635586 8.8996053 8.1536062 0.53746433 -235.20198 0 2552800 -235.20203 -235.20203 -8.0538591 -6.982246 -7.2214272 -9.9579042 -235.20203 0 2552900 -235.20207 -235.20207 -3.1266335 -7.0030876 -6.0599196 3.6831067 -235.20207 0 2553000 -235.20211 -235.20211 2.884464 4.9392057 4.4356265 -0.72144033 -235.20211 0 2553100 -235.20215 -235.20215 3.7953658 1.8767362 2.333528 7.1758332 -235.20215 0 2553200 -235.20217 -235.20217 -5.3451709 -6.7707129 -6.4118208 -2.852979 -235.20217 0 2553300 -235.20218 -235.20218 -2.5022007 -0.4332693 -0.93035379 -6.1429789 -235.20218 0 2553400 -235.2022 -235.2022 3.2009632 1.6337005 2.0077505 5.9614385 -235.2022 0 2553500 -235.20221 -235.20221 -4.3314615 -5.497163 -5.2030862 -2.2941354 -235.20221 0 2553600 -235.20222 -235.20222 -1.7934462 -0.081459482 -0.49446573 -4.8044134 -235.20222 0 2553700 -235.20224 -235.20224 2.8464241 1.4828884 1.8088934 5.2474906 -235.20224 0 2553800 -235.20225 -235.20225 -3.4800978 -4.5251346 -4.2619946 -1.6531643 -235.20225 0 2553900 -235.20225 -235.20225 -1.3478413 0.16981975 -0.19730494 -4.0160387 -235.20225 0 2554000 -235.20226 -235.20226 2.7030844 1.519208 1.8020269 4.7880185 -235.20226 0 2554100 -235.20227 -235.20227 -2.7639909 -3.7092356 -3.4718843 -1.1108528 -235.20227 0 2554200 -235.20228 -235.20228 -0.98962602 0.47243395 0.11768404 -3.5589961 -235.20228 0 2554300 -235.20229 -235.20229 2.3076003 1.1651451 1.4389228 4.3187329 -235.20229 0 2554400 -235.20229 -235.20229 -2.121131 -2.8718616 -2.6833415 -0.80818976 -235.20229 0 2554500 -235.20242 -235.20242 -1.9196708 -1.5547625 -1.7639157 -2.4403342 -235.20242 0 2554600 -235.20243 -235.20243 0.15177024 0.15697346 0.14600202 0.15233524 -235.20243 0 2554700 -235.20243 -235.20243 0.12968851 0.16370925 0.32329359 -0.097937289 -235.20243 0 2554800 -235.20244 -235.20244 -0.02807276 -0.017376162 -0.033998495 -0.032843622 -235.20244 0 2554900 -235.20244 -235.20244 -0.03829205 -0.026803941 -0.0352717 -0.052800509 -235.20244 0 2555000 -235.20244 -235.20244 -0.0021336145 -0.0058855445 -0.0044961236 0.0039808247 -235.20244 0 2555100 -235.20244 -235.20244 -0.0049846565 -0.0038007398 -0.0066785216 -0.0044747082 -235.20244 0 2555200 -235.20244 -235.20244 0.0080242811 -0.0026756704 0.011315274 0.01543324 -235.20244 0 2555247 -235.20244 -235.20244 -0.0067608263 -0.014147456 -0.0011973771 -0.0049376458 -235.20244 0 Loop time of 1.87536 on 1 procs for 2915 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197443378 -235.202435026 -235.202435026 Force two-norm initial, final = 1.03749 3.31238e-05 Force max component initial, final = 0.85866 3.03734e-05 Final line search alpha, max atom move = 1 3.03734e-05 Iterations, force evaluations = 2915 5829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76657 | 0.76657 | 0.76657 | 0.0 | 40.88 Neigh | 0.8077 | 0.8077 | 0.8077 | 0.0 | 43.07 Comm | 0.12592 | 0.12592 | 0.12592 | 0.0 | 6.71 Output | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.03 Modify | 0.0025206 | 0.0025206 | 0.0025206 | 0.0 | 0.13 Other | | 0.1721 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 3609 Dangerous builds = 3236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2555247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2555247 -235.22203 -235.22203 -250.07427 -172.32376 -165.54521 -412.35384 -235.22203 0 2555300 -235.22643 -235.22643 -11.692295 -9.545657 -9.9135205 -15.617709 -235.22643 0 2555400 -235.2265 -235.2265 -3.8025667 -8.5786564 -7.6326436 4.8035999 -235.2265 0 2555500 -235.22655 -235.22655 3.4143059 5.9643814 5.4510644 -1.1725282 -235.22655 0 2555600 -235.22659 -235.22659 -6.6388901 -3.5633844 -4.1406036 -12.212682 -235.22659 0 2555700 -235.22663 -235.22663 -2.6488772 -5.8709843 -5.2305538 3.1549064 -235.22663 0 2555800 -235.22665 -235.22665 2.4913727 4.3631043 3.9858926 -0.87487896 -235.22665 0 2555900 -235.22668 -235.22668 -5.1627848 -4.411374 -4.5383733 -6.5386072 -235.22668 0 2556000 -235.22683 -235.22683 -1.2011823 -0.29471657 -0.46509568 -2.8437345 -235.22683 0 2556100 -235.22694 -235.22694 -7.6786161 -11.463714 -3.1131479 -8.4589867 -235.22694 0 2556200 -235.22694 -235.22694 -0.11743201 -0.042779255 -0.072427305 -0.23708948 -235.22694 0 2556300 -235.22695 -235.22695 -0.051153305 -0.044489272 -0.085468361 -0.023502282 -235.22695 0 2556400 -235.22695 -235.22695 -0.06507266 -0.093483013 -0.09409072 -0.007644246 -235.22695 0 2556500 -235.22695 -235.22695 -0.010310104 -0.01445309 -0.017479646 0.0010024235 -235.22695 0 2556600 -235.22695 -235.22695 -0.013107051 -0.018548813 -0.0019788708 -0.018793469 -235.22695 0 2556700 -235.22695 -235.22695 -0.012973662 0.022874293 -0.02219559 -0.039599689 -235.22695 0 2556800 -235.22695 -235.22695 -0.012442338 0.010268192 -0.017604693 -0.029990512 -235.22695 0 2556812 -235.22695 -235.22695 -0.0081745534 -0.0086407881 -0.004629356 -0.011253516 -235.22695 0 Loop time of 0.956502 on 1 procs for 1565 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.222033416 -235.226946862 -235.226946862 Force two-norm initial, final = 1.03165 3.40469e-05 Force max component initial, final = 0.885114 2.41592e-05 Final line search alpha, max atom move = 1 2.41592e-05 Iterations, force evaluations = 1565 3130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43686 | 0.43686 | 0.43686 | 0.0 | 45.67 Neigh | 0.31831 | 0.31831 | 0.31831 | 0.0 | 33.28 Comm | 0.063511 | 0.063511 | 0.063511 | 0.0 | 6.64 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.03 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.14 Other | | 0.1362 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1346 Dangerous builds = 1209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2556812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2556812 -235.25505 -235.25505 -201.44464 -115.96401 -151.31167 -337.05823 -235.25505 0 2556900 -235.25756 -235.25756 -2.158214 -4.5301298 -4.3709443 2.4264322 -235.25756 0 2557000 -235.25758 -235.25758 2.3732991 3.5641377 3.4800109 0.075748617 -235.25758 0 2557100 -235.25759 -235.25759 -3.4772388 -2.8839853 -2.9088143 -4.6389169 -235.25759 0 2557200 -235.25767 -235.25767 -1.5400229 3.73299 3.4174135 -11.770472 -235.25767 0 2557300 -235.25774 -235.25774 -5.2769226 -5.5904657 -4.8965477 -5.3437544 -235.25774 0 2557400 -235.25774 -235.25774 -1.8207229 -4.0712997 0.037255944 -1.4281249 -235.25774 0 2557500 -235.25774 -235.25774 -0.1300522 -0.047292094 -0.16881694 -0.17404756 -235.25774 0 2557600 -235.25774 -235.25774 0.038911046 -0.021224078 0.052743663 0.085213552 -235.25774 0 2557700 -235.25774 -235.25774 0.042978761 0.026397815 0.073043321 0.029495148 -235.25774 0 2557776 -235.25774 -235.25774 0.015202904 0.019161219 0.011994988 0.014452504 -235.25774 0 Loop time of 0.559999 on 1 procs for 964 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.255049578 -235.257741608 -235.257741608 Force two-norm initial, final = 0.837133 6.39814e-05 Force max component initial, final = 0.723177 4.10879e-05 Final line search alpha, max atom move = 1 4.10879e-05 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30384 | 0.30384 | 0.30384 | 0.0 | 54.26 Neigh | 0.17628 | 0.17628 | 0.17628 | 0.0 | 31.48 Comm | 0.027937 | 0.027937 | 0.027937 | 0.0 | 4.99 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.15 Other | | 0.05093 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 689 Dangerous builds = 600 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2557776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2557776 -235.28313 -235.28313 -179.42667 -102.48921 -148.99648 -286.79434 -235.28313 0 2557800 -235.28432 -235.28432 2.9206692 8.0665264 9.1541911 -8.4587101 -235.28432 0 2557900 -235.28476 -235.28476 -1.9446531 -0.42777468 -0.29719376 -5.1089907 -235.28476 0 2558000 -235.28477 -235.28477 2.8349952 1.6944031 1.5950351 5.2155472 -235.28477 0 2558100 -235.28478 -235.28478 -3.287058 -4.1321959 -4.2002659 -1.5287123 -235.28478 0 2558200 -235.28488 -235.28488 -0.89217693 -0.39243086 -0.35008778 -1.9340121 -235.28488 0 2558300 -235.2849 -235.2849 0.26890776 0.48779866 0.45258129 -0.13365669 -235.2849 0 2558400 -235.2849 -235.2849 0.15515615 0.154208 0.26060427 0.050656188 -235.2849 0 2558500 -235.2849 -235.2849 -0.014023667 -0.014840743 0.014925668 -0.042155925 -235.2849 0 2558600 -235.2849 -235.2849 -0.022060154 -0.038406747 -0.0038218944 -0.023951821 -235.2849 0 2558700 -235.2849 -235.2849 -0.0043312022 0.0035395826 0.0068786933 -0.023411883 -235.2849 0 2558800 -235.2849 -235.2849 0.026478524 0.019631313 0.022221032 0.037583225 -235.2849 0 2558900 -235.2849 -235.2849 -0.0014570206 -0.0058966877 -0.0053977687 0.0069233947 -235.2849 0 2559000 -235.2849 -235.2849 0.00015008391 -0.000402613 0.00047477089 0.00037809383 -235.2849 0 2559057 -235.2849 -235.2849 1.0883894e-06 -4.279219e-06 4.4641308e-06 3.0802565e-06 -235.2849 0 Loop time of 0.621327 on 1 procs for 1281 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.283134486 -235.284904317 -235.284904317 Force two-norm initial, final = 0.731494 2.2705e-08 Force max component initial, final = 0.615131 9.57375e-09 Final line search alpha, max atom move = 0.5 4.78688e-09 Iterations, force evaluations = 1281 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3517 | 0.3517 | 0.3517 | 0.0 | 56.61 Neigh | 0.16369 | 0.16369 | 0.16369 | 0.0 | 26.35 Comm | 0.040857 | 0.040857 | 0.040857 | 0.0 | 6.58 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.04 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.18 Other | | 0.06372 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 728 Dangerous builds = 638 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2559057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2559057 -235.303 -235.303 -163.88447 -95.254482 -140.17755 -256.22137 -235.303 0 2559100 -235.30381 -235.30381 -21.167677 -18.623787 -18.204024 -26.67522 -235.30381 0 2559200 -235.30405 -235.30405 -5.7092042 -11.924145 -13.279715 8.0762477 -235.30405 0 2559300 -235.30417 -235.30417 4.4875689 7.4252294 8.0789309 -2.0414535 -235.30417 0 2559400 -235.30424 -235.30424 -8.5384442 -7.6093087 -7.4332751 -10.572749 -235.30424 0 2559500 -235.30428 -235.30428 -2.8560096 -5.8162217 -6.4889236 3.7371164 -235.30428 0 2559600 -235.30431 -235.30431 2.45097 4.0090811 4.3688998 -1.0250708 -235.30431 0 2559700 -235.30433 -235.30433 -5.0268239 -4.4183671 -4.2968004 -6.3653042 -235.30433 0 2559800 -235.30434 -235.30434 -1.8948827 -3.7631429 -4.1938675 2.2723622 -235.30434 0 2559900 -235.30436 -235.30436 2.3391933 3.3365748 3.5719503 0.10905463 -235.30436 0 2560000 -235.30437 -235.30437 -3.4008777 -2.8849589 -2.7779751 -4.5396992 -235.30437 0 2560100 -235.30438 -235.30438 -1.4193307 -2.8794026 -3.2181976 1.8396082 -235.30438 0 2560200 -235.30439 -235.30439 2.6693724 3.3327888 3.4937459 1.1815825 -235.30439 0 2560300 -235.30439 -235.30439 -2.6838329 -2.0787681 -1.9483719 -4.0243588 -235.30439 0 2560400 -235.3044 -235.3044 -1.3347458 -2.4955541 -2.7669115 1.2582283 -235.3044 0 2560500 -235.30447 -235.30447 -8.8470404 -10.259289 -10.502024 -5.7798079 -235.30447 0 2560600 -235.30449 -235.30449 -0.21936401 -0.21391095 -0.14010421 -0.30407687 -235.30449 0 2560700 -235.30449 -235.30449 -1.475593 -1.8336921 -1.599516 -0.99357098 -235.30449 0 2560800 -235.30449 -235.30449 -0.0055221939 0.0073733915 -0.025211323 0.0012713501 -235.30449 0 2560900 -235.30449 -235.30449 0.025533155 0.055029876 0.0028979469 0.018671641 -235.30449 0 2561000 -235.30449 -235.30449 0.04690618 0.041840133 0.042490348 0.056388058 -235.30449 0 2561100 -235.30449 -235.30449 0.01041269 0.0065277427 0.010672809 0.014037519 -235.30449 0 2561155 -235.30449 -235.30449 -0.0014882003 -0.0056035402 0.0037739326 -0.0026349933 -235.30449 0 Loop time of 1.34399 on 1 procs for 2098 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.302999619 -235.304492407 -235.304492407 Force two-norm initial, final = 0.662081 2.05277e-05 Force max component initial, final = 0.549392 1.20086e-05 Final line search alpha, max atom move = 1 1.20086e-05 Iterations, force evaluations = 2098 4196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53713 | 0.53713 | 0.53713 | 0.0 | 39.97 Neigh | 0.59886 | 0.59886 | 0.59886 | 0.0 | 44.56 Comm | 0.079761 | 0.079761 | 0.079761 | 0.0 | 5.93 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.03 Modify | 0.0017753 | 0.0017753 | 0.0017753 | 0.0 | 0.13 Other | | 0.1261 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2462 Dangerous builds = 2232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2561155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2561155 -235.31557 -235.31557 -150.37775 -86.594923 -122.88534 -241.65298 -235.31557 0 2561200 -235.31719 -235.31719 2.1349755 1.5041618 1.260225 3.6405396 -235.31719 0 2561300 -235.31733 -235.31733 -2.2709824 -2.4054124 -2.4845439 -1.9229909 -235.31733 0 2561400 -235.31741 -235.31741 6.8256716 -0.11274129 11.473029 9.1167268 -235.31741 0 2561500 -235.31742 -235.31742 0.3544024 -1.5663114 2.5919111 0.037607529 -235.31742 0 2561600 -235.31742 -235.31742 0.95483159 2.9494423 0.8489093 -0.93385689 -235.31742 0 2561700 -235.31742 -235.31742 0.028925483 -0.0081033309 0.032749933 0.062129847 -235.31742 0 2561748 -235.31742 -235.31742 0.0018136218 0.0029860576 0.0036730447 -0.0012182367 -235.31742 0 Loop time of 0.238908 on 1 procs for 593 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.315566349 -235.317417253 -235.317417253 Force two-norm initial, final = 0.613685 1.17995e-05 Force max component initial, final = 0.518002 7.87165e-06 Final line search alpha, max atom move = 1 7.87165e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13568 | 0.13568 | 0.13568 | 0.0 | 56.79 Neigh | 0.058025 | 0.058025 | 0.058025 | 0.0 | 24.29 Comm | 0.014246 | 0.014246 | 0.014246 | 0.0 | 5.96 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.04 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.20 Other | | 0.0304 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 297 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2561748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2561748 -235.32698 -235.32698 -175.5063 -86.744759 -138.58452 -301.18964 -235.32698 0 2561800 -235.32876 -235.32876 -25.136641 -45.409565 -59.255832 29.255472 -235.32876 0 2561900 -235.33038 -235.33038 17.533556 25.509183 31.47392 -4.3824342 -235.33038 0 2562000 -235.33129 -235.33129 -32.058058 -29.28596 -27.710746 -39.177468 -235.33129 0 2562100 -235.33182 -235.33182 -6.9082268 -13.867601 -19.786281 12.929202 -235.33182 0 2562200 -235.33221 -235.33221 8.3877621 11.739441 14.727211 -1.3033652 -235.33221 0 2562300 -235.33243 -235.33243 -16.586135 -15.247456 -14.366037 -20.144912 -235.33243 0 2562400 -235.33259 -235.33259 -7.3489121 -12.052235 -16.409839 6.4153378 -235.33259 0 2562500 -235.33271 -235.33271 5.3161887 7.3707453 9.3220726 -0.74425177 -235.33271 0 2562600 -235.3328 -235.3328 -10.998706 -10.150408 -9.5530312 -13.292679 -235.3328 0 2562700 -235.33288 -235.33288 -5.240299 -8.5122488 -11.649513 4.440865 -235.33288 0 2562800 -235.33294 -235.33294 3.9440001 5.3911443 6.8090307 -0.36817475 -235.33294 0 2562900 -235.33302 -235.33302 4.6473561 2.6762494 0.88752454 10.378294 -235.33302 0 2563000 -235.33306 -235.33306 -8.1411958 -9.4342179 -10.79951 -4.1898599 -235.33306 0 2563100 -235.33309 -235.33309 -3.1808924 -1.708462 -0.36043335 -7.4737818 -235.33309 0 2563200 -235.33312 -235.33312 3.8257448 2.1876639 0.68651836 8.6030523 -235.33312 0 2563300 -235.33315 -235.33315 -6.7819711 -7.84377 -8.9756438 -3.5264995 -235.33315 0 2563400 -235.33318 -235.33318 -2.8056391 -1.5028657 -0.29981283 -6.6142388 -235.33318 0 2563500 -235.3332 -235.3332 3.5536859 2.2762523 1.1062857 7.2785197 -235.3332 0 2563600 -235.33322 -235.33322 -5.6945283 -6.5461323 -7.4639488 -3.0735039 -235.33322 0 2563700 -235.33324 -235.33324 -2.5568733 -1.3495348 -0.22696534 -6.0941199 -235.33324 0 2563800 -235.33325 -235.33325 3.2836309 2.2444022 1.294008 6.3124825 -235.33325 0 2563900 -235.33327 -235.33327 -4.9440734 -5.656592 -6.4308376 -2.7447906 -235.33327 0 2564000 -235.33328 -235.33328 -2.3184357 -1.1943151 -0.14317208 -5.61782 -235.33328 0 2564100 -235.3333 -235.3333 3.0060577 2.0936745 1.2579203 5.6665782 -235.3333 0 2564200 -235.33331 -235.33331 -4.413128 -5.0439218 -5.7321089 -2.4633531 -235.33331 0 2564300 -235.33332 -235.33332 -1.9365563 -0.92619608 0.024039763 -4.9075125 -235.33332 0 2564400 -235.33334 -235.33334 2.7514929 1.9002107 1.1172881 5.2369798 -235.33334 0 2564500 -235.33335 -235.33335 -3.9391289 -4.5217812 -5.1566869 -2.1389186 -235.33335 0 2564600 -235.33336 -235.33336 -1.6455915 -0.71645306 0.16207059 -4.3823921 -235.33336 0 2564700 -235.33337 -235.33337 2.7530048 1.989719 1.2906733 4.9786222 -235.33337 0 2564800 -235.33338 -235.33338 -3.4468894 -4.0084481 -4.6157673 -1.7164529 -235.33338 0 2564900 -235.33339 -235.33339 -1.418102 -0.54876988 0.27714053 -3.9826768 -235.33339 0 2565000 -235.33339 -235.33339 2.73478 2.0483385 1.4226608 4.7333408 -235.33339 0 2565100 -235.3334 -235.3334 -3.0433585 -3.578597 -4.1544188 -1.3970596 -235.3334 0 2565200 -235.33341 -235.33341 -1.2132773 -0.37755789 0.42056603 -3.6828399 -235.33341 0 2565300 -235.33342 -235.33342 2.7520282 2.089206 1.4857462 4.6811324 -235.33342 0 2565400 -235.33343 -235.33343 -2.6801403 -3.1776241 -3.7112577 -1.151539 -235.33343 0 2565500 -235.33343 -235.33343 -1.013153 -0.20191562 0.5770668 -3.4146102 -235.33343 0 2565600 -235.33344 -235.33344 2.471098 1.8283672 1.2388293 4.3460974 -235.33344 0 2565700 -235.33345 -235.33345 -2.3372358 -2.7784517 -3.2518876 -0.98136824 -235.33345 0 2565800 -235.33363 -235.33363 -1.9422925 -2.0583815 -2.3613909 -1.407105 -235.33363 0 2565900 -235.33364 -235.33364 -0.37031207 -0.25683289 -0.57717585 -0.27692745 -235.33364 0 2566000 -235.33364 -235.33364 -0.20292954 -0.53552253 0.33917884 -0.41244492 -235.33364 0 2566100 -235.33364 -235.33364 0.071593176 0.070866525 0.069461137 0.074451866 -235.33364 0 2566200 -235.33364 -235.33364 0.0051970788 0.0098160137 0.00043261719 0.0053426054 -235.33364 0 2566300 -235.33364 -235.33364 0.022687388 0.0086492492 0.062555204 -0.0031422882 -235.33364 0 2566400 -235.33364 -235.33364 -0.00077088813 -0.0015248193 -0.00045738362 -0.00033046152 -235.33364 0 2566500 -235.33364 -235.33364 -0.00032734416 0.00070230841 -0.00095650034 -0.00072784055 -235.33364 0 2566589 -235.33364 -235.33364 0.00064414321 0.0030472498 -0.00045654349 -0.00065827665 -235.33364 0 Loop time of 3.03676 on 1 procs for 4841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.326981495 -235.33363663 -235.33363663 Force two-norm initial, final = 0.742224 8.86192e-06 Force max component initial, final = 0.645402 6.52211e-06 Final line search alpha, max atom move = 1 6.52211e-06 Iterations, force evaluations = 4841 9681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1671 | 1.1671 | 1.1671 | 0.0 | 38.43 Neigh | 1.3907 | 1.3907 | 1.3907 | 0.0 | 45.80 Comm | 0.20678 | 0.20678 | 0.20678 | 0.0 | 6.81 Output | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.03 Modify | 0.0041783 | 0.0041783 | 0.0041783 | 0.0 | 0.14 Other | | 0.2672 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 6710 Dangerous builds = 6026 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2566589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2566589 -235.35574 -235.35574 -159.91556 -92.173047 -89.542899 -298.03073 -235.35574 0 2566600 -235.35799 -235.35799 39.702502 35.684358 31.6984 51.724747 -235.35799 0 2566700 -235.35992 -235.35992 -42.737073 -49.187046 -56.759927 -22.264245 -235.35992 0 2566800 -235.3606 -235.3606 -12.283208 -6.9949914 -1.3539105 -28.500723 -235.3606 0 2566900 -235.36091 -235.36091 11.144841 7.0893445 2.5093525 23.835826 -235.36091 0 2567000 -235.36113 -235.36113 -13.837852 -15.843988 -18.526495 -7.1430724 -235.36113 0 2567100 -235.36122 -235.36122 -4.8784214 -2.8094383 -0.36314425 -11.462682 -235.36122 0 2567200 -235.36128 -235.36128 5.5071609 3.441177 0.9805599 12.099746 -235.36128 0 2567300 -235.36134 -235.36134 -10.983635 -12.670252 -14.953047 -5.3276056 -235.36134 0 2567400 -235.36138 -235.36138 -3.2545456 -1.8694556 -0.18922149 -7.7049598 -235.36138 0 2567500 -235.36141 -235.36141 3.9040925 2.4159366 0.61094492 8.6853959 -235.36141 0 2567600 -235.36144 -235.36144 -6.6330554 -7.5733736 -8.8810192 -3.4447732 -235.36144 0 2567700 -235.36172 -235.36172 1.6236929 -0.34010354 -1.6181984 6.8293806 -235.36172 0 2567800 -235.36178 -235.36178 -0.32747881 -0.37455864 -0.44899161 -0.15888616 -235.36178 0 2567900 -235.36178 -235.36178 -0.42924891 -0.66980356 -0.086496196 -0.53144696 -235.36178 0 2568000 -235.36178 -235.36178 0.099721534 0.12299551 0.079753066 0.096416028 -235.36178 0 2568100 -235.36178 -235.36178 -0.0063579701 -0.0035546726 -0.010970545 -0.0045486925 -235.36178 0 2568200 -235.36178 -235.36178 -0.0044535025 0.0036070321 -0.010983432 -0.0059841076 -235.36178 0 2568300 -235.36178 -235.36178 -0.0044974571 -0.0047440377 -0.0089585181 0.00021018463 -235.36178 0 2568400 -235.36178 -235.36178 -0.0033963131 -0.0072196618 -0.0075182405 0.004548963 -235.36178 0 2568500 -235.36178 -235.36178 0.0012629681 0.001020818 -0.00029144135 0.0030595275 -235.36178 0 2568600 -235.36178 -235.36178 0.0011574463 0.00092266838 0.0022565343 0.00029313618 -235.36178 0 2568699 -235.36178 -235.36178 1.0489713e-06 1.2893134e-06 1.0565598e-06 8.0104056e-07 -235.36178 0 Loop time of 0.976785 on 1 procs for 2110 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.355744278 -235.361780064 -235.361780064 Force two-norm initial, final = 0.707937 3.00464e-08 Force max component initial, final = 0.638202 9.08459e-09 Final line search alpha, max atom move = 1 9.08459e-09 Iterations, force evaluations = 2110 4219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44748 | 0.44748 | 0.44748 | 0.0 | 45.81 Neigh | 0.36493 | 0.36493 | 0.36493 | 0.0 | 37.36 Comm | 0.063343 | 0.063343 | 0.063343 | 0.0 | 6.48 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.04 Modify | 0.0016074 | 0.0016074 | 0.0016074 | 0.0 | 0.16 Other | | 0.09908 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1910 Dangerous builds = 1694 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2568699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2568699 -235.38307 -235.38307 -19.75611 -7.0464427 24.875872 -77.097759 -235.38307 0 2568700 -235.38309 -235.38309 44.956002 51.918997 71.714936 11.234072 -235.38309 0 2568800 -235.38356 -235.38356 6.1281244 3.8409736 1.5085848 13.034815 -235.38356 0 2568900 -235.38359 -235.38359 -5.4038333 -6.191592 -7.0844713 -2.9354364 -235.38359 0 2569000 -235.38361 -235.38361 -1.2373931 -0.42577884 0.42020579 -3.7066062 -235.38361 0 2569100 -235.38363 -235.38363 -3.7980845 -5.0597672 -6.5265096 0.19202316 -235.38363 0 2569200 -235.38363 -235.38363 -0.86022194 1.2118931 -2.5625442 -1.2300147 -235.38363 0 2569300 -235.38363 -235.38363 -0.02801238 -0.09090835 -0.20783753 0.21470874 -235.38363 0 2569400 -235.38363 -235.38363 0.019152209 0.0074033598 -0.0063717272 0.056424994 -235.38363 0 2569500 -235.38363 -235.38363 -0.021031009 -0.030777694 -0.017777323 -0.014538009 -235.38363 0 2569600 -235.38363 -235.38363 -0.0047619722 0.0018993084 -0.0072416536 -0.0089435715 -235.38363 0 2569700 -235.38363 -235.38363 -0.015294222 -0.016784494 -0.010544769 -0.018553402 -235.38363 0 2569703 -235.38363 -235.38363 0.0052964392 0.0064863403 0.0022483505 0.0071546269 -235.38363 0 Loop time of 0.395247 on 1 procs for 1004 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 = -235.383068848 -235.383634607 -235.383634607 Force two-norm initial, final = 0.182166 3.07684e-05 Force max component initial, final = 0.16502 1.53168e-05 Final line search alpha, max atom move = 1 1.53168e-05 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20468 | 0.20468 | 0.20468 | 0.0 | 51.78 Neigh | 0.12068 | 0.12068 | 0.12068 | 0.0 | 30.53 Comm | 0.024443 | 0.024443 | 0.024443 | 0.0 | 6.18 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.04 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.18 Other | | 0.04457 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 656 Dangerous builds = 577 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2569703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2569703 -235.38994 -235.38994 79.734854 43.743445 86.594376 108.86674 -235.38994 0 2569800 -235.39018 -235.39018 -1.8142632 -3.2340615 -4.1676963 1.9589682 -235.39018 0 2569900 -235.39019 -235.39019 2.38233 2.9862444 3.3863044 0.77444116 -235.39019 0 2570000 -235.3902 -235.3902 -2.4269237 -1.8998197 -1.5638978 -3.8170538 -235.3902 0 2570100 -235.39023 -235.39023 -4.6434005 -5.9914648 -6.824931 -1.1138058 -235.39023 0 2570200 -235.39024 -235.39024 2.9747644 3.5411081 4.9109395 0.47224562 -235.39024 0 2570300 -235.39024 -235.39024 0.69583241 0.15546598 1.169381 0.76265025 -235.39024 0 2570400 -235.39024 -235.39024 0.023848574 0.048284075 -0.0046482035 0.027909852 -235.39024 0 2570500 -235.39024 -235.39024 -0.036055628 -0.055751259 -0.01446843 -0.037947195 -235.39024 0 2570600 -235.39024 -235.39024 -0.0035902281 -0.0084980356 0.0024957974 -0.0047684461 -235.39024 0 2570682 -235.39024 -235.39024 -0.0028925479 0.0053909943 -0.0076592546 -0.0064093835 -235.39024 0 Loop time of 0.38943 on 1 procs for 979 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.389935079 -235.390241498 -235.390241498 Force two-norm initial, final = 0.31372 2.53715e-05 Force max component initial, final = 0.233007 1.63922e-05 Final line search alpha, max atom move = 1 1.63922e-05 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2026 | 0.2026 | 0.2026 | 0.0 | 52.02 Neigh | 0.11778 | 0.11778 | 0.11778 | 0.0 | 30.24 Comm | 0.023826 | 0.023826 | 0.023826 | 0.0 | 6.12 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.04 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.21 Other | | 0.04426 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 638 Dangerous builds = 553 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2570682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2570682 -235.38392 -235.38392 157.74167 87.87988 120.78562 264.55953 -235.38392 0 2570700 -235.38598 -235.38598 -0.63463091 1.1384466 1.7414254 -4.7837647 -235.38598 0 2570800 -235.38637 -235.38637 -3.9147576 -4.65619 -4.9027033 -2.1853796 -235.38637 0 2570900 -235.38637 -235.38637 -1.303054 -0.19507842 0.17749054 -3.891574 -235.38637 0 2571000 -235.38638 -235.38638 2.4394201 1.6357911 1.36733 4.3151391 -235.38638 0 2571100 -235.38639 -235.38639 -2.2218485 -2.7824085 -2.9682829 -0.91485402 -235.38639 0 2571200 -235.38643 -235.38643 0.25026638 0.97064723 1.2204315 -1.4402796 -235.38643 0 2571300 -235.38646 -235.38646 2.6344073 3.1964158 3.3832245 1.3235817 -235.38646 0 2571400 -235.38648 -235.38648 -4.3712169 -5.6075572 -6.06448 -1.4416136 -235.38648 0 2571500 -235.3865 -235.3865 -3.1224718 -2.4591118 -3.5591013 -3.3492023 -235.3865 0 2571600 -235.3865 -235.3865 -0.17960995 -0.1776334 -0.17638993 -0.18480652 -235.3865 0 2571700 -235.3865 -235.3865 -0.011504476 -0.025928423 -0.031728531 0.023143526 -235.3865 0 2571800 -235.3865 -235.3865 0.0092718797 0.0086668282 0.0016736846 0.017475126 -235.3865 0 2571900 -235.3865 -235.3865 -0.0009073664 -0.00071815993 -0.0010456451 -0.00095829413 -235.3865 0 2571989 -235.3865 -235.3865 0.00012686467 0.0001082061 0.00014651588 0.00012587204 -235.3865 0 Loop time of 0.605549 on 1 procs for 1307 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.38391699 -235.386501405 -235.386501405 Force two-norm initial, final = 0.658727 4.84047e-07 Force max component initial, final = 0.566326 3.13708e-07 Final line search alpha, max atom move = 1 3.13708e-07 Iterations, force evaluations = 1307 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28281 | 0.28281 | 0.28281 | 0.0 | 46.70 Neigh | 0.22069 | 0.22069 | 0.22069 | 0.0 | 36.45 Comm | 0.038951 | 0.038951 | 0.038951 | 0.0 | 6.43 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.04 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.16 Other | | 0.06187 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1191 Dangerous builds = 1040 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2571989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2571989 -235.37689 -235.37689 182.63851 104.41377 130.30719 313.19458 -235.37689 0 2572000 -235.37965 -235.37965 8.2442202 54.387972 29.464696 -59.120008 -235.37965 0 2572100 -235.38019 -235.38019 -1.5289195 -0.50239211 -0.30921183 -3.7751545 -235.38019 0 2572200 -235.38028 -235.38028 0.015169329 -0.096625012 -0.078687641 0.22082064 -235.38028 0 2572300 -235.38028 -235.38028 0.35974944 0.7761029 0.25717765 0.045967766 -235.38028 0 2572400 -235.38028 -235.38028 -0.080338665 0.026425146 0.44446635 -0.71190749 -235.38028 0 2572500 -235.38028 -235.38028 0.040529774 -0.013211387 0.073532346 0.061268365 -235.38028 0 2572600 -235.38028 -235.38028 0.021833015 -0.0091018629 0.0405109 0.034090009 -235.38028 0 2572700 -235.38028 -235.38028 -0.00019341822 -0.0035614964 0.00023598745 0.0027452543 -235.38028 0 2572758 -235.38028 -235.38028 -0.0013947247 -0.0015072859 -0.0015079741 -0.0011689142 -235.38028 0 Loop time of 0.247924 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.376885337 -235.380281322 -235.380281322 Force two-norm initial, final = 0.770163 5.63531e-06 Force max component initial, final = 0.670653 3.23e-06 Final line search alpha, max atom move = 1 3.23e-06 Iterations, force evaluations = 769 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.161 | 0.161 | 0.161 | 0.0 | 64.94 Neigh | 0.036469 | 0.036469 | 0.036469 | 0.0 | 14.71 Comm | 0.013792 | 0.013792 | 0.013792 | 0.0 | 5.56 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.06 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.25 Other | | 0.0359 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 198 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2572758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2572758 -235.36819 -235.36819 155.17292 78.557603 126.84277 260.11838 -235.36819 0 2572800 -235.36979 -235.36979 -3.9013033 -8.490125 -8.9808725 5.7670875 -235.36979 0 2572900 -235.36984 -235.36984 3.0674119 5.2150964 5.325688 -1.3385488 -235.36984 0 2573000 -235.36988 -235.36988 -6.413978 -5.7988698 -5.7068119 -7.7362523 -235.36988 0 2573100 -235.3699 -235.3699 -2.0666533 -4.5126608 -4.6301686 2.9428696 -235.3699 0 2573200 -235.36998 -235.36998 -17.244138 -11.452827 -11.016833 -29.262755 -235.36998 0 2573300 -235.37007 -235.37007 -0.80809772 -0.62725405 -2.9428418 1.1458027 -235.37007 0 2573400 -235.37008 -235.37008 -0.24625065 -0.29915698 -0.19804117 -0.24155381 -235.37008 0 2573500 -235.37008 -235.37008 0.027475208 0.060606175 0.027114145 -0.0052946955 -235.37008 0 2573600 -235.37008 -235.37008 0.0088107098 0.020933954 0.0063764149 -0.00087823983 -235.37008 0 2573700 -235.37008 -235.37008 0.0028911068 0.0022907912 0.0026985477 0.0036839817 -235.37008 0 2573800 -235.37008 -235.37008 0.00061170742 0.0017492437 0.0013143056 -0.0012284271 -235.37008 0 2573900 -235.37008 -235.37008 0.00029150162 7.979797e-05 0.00033899795 0.00045570896 -235.37008 0 2574000 -235.37008 -235.37008 2.2993213e-06 -6.6193995e-07 9.0947216e-06 -1.5348178e-06 -235.37008 0 2574100 -235.37008 -235.37008 -1.8692272e-07 -1.4656427e-07 -2.4532838e-07 -1.6887553e-07 -235.37008 0 2574181 -235.37008 -235.37008 1.0485324e-08 -1.0629752e-08 2.3224901e-09 3.9763236e-08 -235.37008 0 Loop time of 0.527235 on 1 procs for 1423 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 = -235.368187357 -235.370078553 -235.370078553 Force two-norm initial, final = 0.649253 8.94537e-11 Force max component initial, final = 0.557203 8.51743e-11 Final line search alpha, max atom move = 1 8.51743e-11 Iterations, force evaluations = 1423 2845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28512 | 0.28512 | 0.28512 | 0.0 | 54.08 Neigh | 0.14542 | 0.14542 | 0.14542 | 0.0 | 27.58 Comm | 0.032562 | 0.032562 | 0.032562 | 0.0 | 6.18 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.04 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.20 Other | | 0.06283 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 835 Dangerous builds = 756 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2574181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2574181 -235.35057 -235.35057 108.62023 31.743706 98.863563 195.25343 -235.35057 0 2574200 -235.35134 -235.35134 -10.947155 -8.6661383 -30.680917 6.5055898 -235.35134 0 2574300 -235.35148 -235.35148 -13.800952 -13.997976 -13.88116 -13.523721 -235.35148 0 2574400 -235.35151 -235.35151 0.8859878 0.66484789 1.221451 0.77166452 -235.35151 0 2574500 -235.35151 -235.35151 0.027585705 -0.0028637092 0.055207199 0.030413626 -235.35151 0 2574600 -235.35151 -235.35151 -0.023633952 -0.029241619 -0.024892527 -0.01676771 -235.35151 0 2574700 -235.35151 -235.35151 -0.018933276 -0.0073374089 -0.061280736 0.011818315 -235.35151 0 2574800 -235.35151 -235.35151 -0.0063597061 -0.0058643683 -0.006716032 -0.006498718 -235.35151 0 2574900 -235.35151 -235.35151 -0.0053797001 -0.0056846334 -0.0051191782 -0.0053352888 -235.35151 0 2575000 -235.35151 -235.35151 -0.00019067016 -0.0001435198 -0.00024516296 -0.00018332772 -235.35151 0 2575087 -235.35151 -235.35151 1.1800792e-09 2.2382377e-07 -9.8019627e-08 -1.222639e-07 -235.35151 0 Loop time of 0.251226 on 1 procs for 906 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.350566961 -235.351508253 -235.351508253 Force two-norm initial, final = 0.478529 3.58181e-09 Force max component initial, final = 0.418381 1.4429e-09 Final line search alpha, max atom move = 0.5 7.21451e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17471 | 0.17471 | 0.17471 | 0.0 | 69.54 Neigh | 0.023495 | 0.023495 | 0.023495 | 0.0 | 9.35 Comm | 0.013537 | 0.013537 | 0.013537 | 0.0 | 5.39 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.06 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.26 Other | | 0.03867 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 134 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2575087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2575087 -235.37775 -235.37775 -58.383914 -35.236604 -6.983349 -132.93179 -235.37775 0 2575100 -235.37798 -235.37798 6.0871245 25.740265 22.493415 -29.972306 -235.37798 0 2575200 -235.37817 -235.37817 -9.9095375 -8.5981592 -8.7520395 -12.378414 -235.37817 0 2575300 -235.37822 -235.37822 -2.1376631 -5.1580073 -4.5795084 3.3245265 -235.37822 0 2575400 -235.37824 -235.37824 2.2825145 3.6091696 3.3357856 -0.097411531 -235.37824 0 2575500 -235.37828 -235.37828 -0.66341959 -0.083624605 -0.19099506 -1.7156391 -235.37828 0 2575600 -235.37829 -235.37829 -0.03683747 -0.38376966 0.17251265 0.1007446 -235.37829 0 2575700 -235.3783 -235.3783 0.063461388 0.084130165 0.024498101 0.081755897 -235.3783 0 2575800 -235.3783 -235.3783 0.0019371525 0.019435881 -0.0028917284 -0.010732695 -235.3783 0 2575900 -235.3783 -235.3783 0.0040489104 0.012598482 -0.0040891873 0.0036374363 -235.3783 0 2576000 -235.3783 -235.3783 0.0058054216 0.0077412209 0.0037497637 0.0059252803 -235.3783 0 2576100 -235.3783 -235.3783 0.008451332 0.0086094554 -0.010833986 0.027578526 -235.3783 0 2576200 -235.3783 -235.3783 -0.0041744808 -0.00045955372 -0.0053789995 -0.0066848892 -235.3783 0 2576236 -235.3783 -235.3783 -0.003388005 -0.0047487477 -0.003036355 -0.0023789122 -235.3783 0 Loop time of 0.45838 on 1 procs for 1149 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.377754709 -235.378295366 -235.378295366 Force two-norm initial, final = 0.299681 1.31931e-05 Force max component initial, final = 0.284897 1.01767e-05 Final line search alpha, max atom move = 1 1.01767e-05 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2336 | 0.2336 | 0.2336 | 0.0 | 50.96 Neigh | 0.14193 | 0.14193 | 0.14193 | 0.0 | 30.96 Comm | 0.028811 | 0.028811 | 0.028811 | 0.0 | 6.29 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.05 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.18 Other | | 0.05298 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 754 Dangerous builds = 710 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2576236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2576236 -235.35185 -235.35185 62.464752 -23.122839 69.868253 140.64884 -235.35185 0 2576300 -235.35236 -235.35236 -3.337773 -7.3695532 -5.941072 3.2973062 -235.35236 0 2576400 -235.35238 -235.35238 2.2389919 3.9014175 3.3129803 -0.49742222 -235.35238 0 2576500 -235.35239 -235.35239 -3.593449 -2.9561189 -3.1365158 -4.6877124 -235.35239 0 2576600 -235.35243 -235.35243 -0.47241574 -0.37216355 -0.42769646 -0.6173872 -235.35243 0 2576700 -235.35245 -235.35245 1.5074526 2.0821544 1.9417823 0.49842125 -235.35245 0 2576800 -235.35245 -235.35245 1.6165036 1.6552191 1.6222988 1.5719929 -235.35245 0 2576900 -235.35245 -235.35245 -0.055055954 -0.1104802 0.0335194 -0.088207063 -235.35245 0 2577000 -235.35245 -235.35245 0.006920892 0.0076470599 0.0076808973 0.0054347187 -235.35245 0 2577068 -235.35245 -235.35245 -0.00070754079 -0.00081647767 -0.0014335546 0.00012740987 -235.35245 0 Loop time of 0.347626 on 1 procs for 832 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 = -235.351854353 -235.352449858 -235.352449858 Force two-norm initial, final = 0.344564 4.29454e-06 Force max component initial, final = 0.301407 3.07161e-06 Final line search alpha, max atom move = 1 3.07161e-06 Iterations, force evaluations = 832 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16903 | 0.16903 | 0.16903 | 0.0 | 48.62 Neigh | 0.11722 | 0.11722 | 0.11722 | 0.0 | 33.72 Comm | 0.02209 | 0.02209 | 0.02209 | 0.0 | 6.35 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.04 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.18 Other | | 0.03852 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 614 Dangerous builds = 538 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2577068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2577068 -235.31983 -235.31983 50.106423 -32.670818 40.48916 142.50093 -235.31983 0 2577100 -235.32037 -235.32037 -11.730117 -25.077383 -18.844955 8.7319866 -235.32037 0 2577200 -235.32048 -235.32048 3.8499978 6.4130571 5.2144847 -0.07754832 -235.32048 0 2577300 -235.32051 -235.32051 -4.9830534 -4.265389 -4.5497357 -6.1340356 -235.32051 0 2577400 -235.32052 -235.32052 -1.6916758 -4.0259546 -2.9650388 1.915966 -235.32052 0 2577500 -235.32053 -235.32053 2.6263582 3.5635054 3.1230566 1.1925125 -235.32053 0 2577600 -235.32054 -235.32054 -2.3906192 -1.4909108 -1.8732437 -3.8077032 -235.32054 0 2577700 -235.32058 -235.32058 1.6167301 1.0830415 1.4956251 2.2715236 -235.32058 0 2577800 -235.32058 -235.32058 -0.37413202 -0.21569819 -0.42350025 -0.48319763 -235.32058 0 2577900 -235.32058 -235.32058 -0.59962482 -0.6601077 -0.74317678 -0.39558999 -235.32058 0 2578000 -235.32058 -235.32058 0.0027659314 0.016632812 -0.0052364447 -0.003098573 -235.32058 0 2578063 -235.32058 -235.32058 -0.011782263 -0.019505992 -0.0024471674 -0.01339363 -235.32058 0 Loop time of 0.484598 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.319829155 -235.320580807 -235.320580807 Force two-norm initial, final = 0.331409 5.40347e-05 Force max component initial, final = 0.305409 4.18228e-05 Final line search alpha, max atom move = 1 4.18228e-05 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21485 | 0.21485 | 0.21485 | 0.0 | 44.34 Neigh | 0.18877 | 0.18877 | 0.18877 | 0.0 | 38.95 Comm | 0.031608 | 0.031608 | 0.031608 | 0.0 | 6.52 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.04 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.17 Other | | 0.04837 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 984 Dangerous builds = 870 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2578063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2578063 -235.28967 -235.28967 86.31058 27.833302 31.285797 199.81264 -235.28967 0 2578100 -235.29099 -235.29099 -8.3332571 -20.933005 -14.939548 10.872781 -235.29099 0 2578200 -235.29118 -235.29118 5.7239186 9.4345603 7.627015 0.11018062 -235.29118 0 2578300 -235.29125 -235.29125 -7.7320372 -6.7184073 -7.1876928 -9.2900115 -235.29125 0 2578400 -235.29128 -235.29128 -3.0216117 -6.8440739 -5.0693426 2.8485813 -235.29128 0 2578500 -235.29138 -235.29138 0.5265136 0.83477614 0.70315635 0.041608296 -235.29138 0 2578600 -235.2914 -235.2914 -0.049702077 -0.055729085 -0.10354815 0.010171006 -235.2914 0 2578700 -235.2914 -235.2914 -0.049382277 0.029038411 -0.10543971 -0.071745527 -235.2914 0 2578800 -235.2914 -235.2914 0.025689081 0.027792708 -0.001928817 0.051203353 -235.2914 0 2578900 -235.2914 -235.2914 0.014433284 0.0066735771 0.037447193 -0.00082091827 -235.2914 0 2579000 -235.2914 -235.2914 0.020396624 0.017124738 0.0093274041 0.034737729 -235.2914 0 2579100 -235.2914 -235.2914 0.010931012 0.011839902 0.017947864 0.0030052705 -235.2914 0 2579200 -235.2914 -235.2914 9.7837567e-05 1.6193976e-05 0.0025694455 -0.0022921268 -235.2914 0 2579300 -235.2914 -235.2914 0.00041917056 0.00034781235 0.0004909741 0.00041872524 -235.2914 0 2579335 -235.2914 -235.2914 -9.0751761e-06 -1.8178931e-06 -9.3011241e-05 6.7603605e-05 -235.2914 0 Loop time of 0.529398 on 1 procs for 1272 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.289671699 -235.291403323 -235.291403323 Force two-norm initial, final = 0.44785 4.667e-07 Force max component initial, final = 0.428275 1.99452e-07 Final line search alpha, max atom move = 1 1.99452e-07 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28688 | 0.28688 | 0.28688 | 0.0 | 54.19 Neigh | 0.14248 | 0.14248 | 0.14248 | 0.0 | 26.91 Comm | 0.032176 | 0.032176 | 0.032176 | 0.0 | 6.08 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.04 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.20 Other | | 0.06662 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 714 Dangerous builds = 627 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2579335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2579335 -235.27311 -235.27311 123.28371 104.68348 24.143527 241.02411 -235.27311 0 2579400 -235.27585 -235.27585 7.7649996 5.8451307 7.1826425 10.267226 -235.27585 0 2579500 -235.27592 -235.27592 -0.44654025 -0.55961828 -0.70254697 -0.077455496 -235.27592 0 2579600 -235.27593 -235.27593 1.9332842 2.8451582 1.2613102 1.6933842 -235.27593 0 2579700 -235.27593 -235.27593 -0.020842526 -0.034938526 -0.038384611 0.010795559 -235.27593 0 2579800 -235.27593 -235.27593 0.093563335 0.031205085 0.16570524 0.083779679 -235.27593 0 2579900 -235.27593 -235.27593 0.023311583 0.039901715 -5.1827612e-05 0.030084862 -235.27593 0 2580000 -235.27593 -235.27593 0.0071095758 0.021319418 -0.012506896 0.012516205 -235.27593 0 2580100 -235.27593 -235.27593 0.036469892 0.041364095 0.041276124 0.026769455 -235.27593 0 2580200 -235.27593 -235.27593 -0.00039233839 -0.0011067728 -0.0061842741 0.0061140317 -235.27593 0 2580300 -235.27593 -235.27593 0.010973828 0.0091286561 0.0058383706 0.017954459 -235.27593 0 2580400 -235.27593 -235.27593 -0.00014225965 -0.0015860463 -0.00087999406 0.0020392614 -235.27593 0 2580436 -235.27593 -235.27593 -0.00016869872 -0.0013622092 -0.0019102462 0.0027663593 -235.27593 0 Loop time of 0.333585 on 1 procs for 1101 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.273105278 -235.275933465 -235.275933465 Force two-norm initial, final = 0.577657 7.79231e-06 Force max component initial, final = 0.516694 5.92959e-06 Final line search alpha, max atom move = 1 5.92959e-06 Iterations, force evaluations = 1101 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22458 | 0.22458 | 0.22458 | 0.0 | 67.32 Neigh | 0.038315 | 0.038315 | 0.038315 | 0.0 | 11.49 Comm | 0.018015 | 0.018015 | 0.018015 | 0.0 | 5.40 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.05 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.25 Other | | 0.05167 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 196 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2580436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2580436 -235.27293 -235.27293 56.422884 48.701846 10.070774 110.49603 -235.27293 0 2580500 -235.27333 -235.27333 -6.4435545 -1.7001817 -2.4519575 -15.178524 -235.27333 0 2580600 -235.27338 -235.27338 4.1936618 1.9418124 2.2444148 8.3947582 -235.27338 0 2580700 -235.2734 -235.2734 -4.0490302 -5.0380864 -4.9107514 -2.1982528 -235.2734 0 2580800 -235.27343 -235.27343 -0.6772238 -0.14097224 -0.12755058 -1.7631486 -235.27343 0 2580900 -235.27344 -235.27344 -3.3083622 -6.9838579 0.024253567 -2.9654822 -235.27344 0 2581000 -235.27344 -235.27344 -0.047118477 -0.087918841 0.023128183 -0.076564774 -235.27344 0 2581100 -235.27344 -235.27344 0.002712148 0.0017367386 0.0030320674 0.0033676381 -235.27344 0 2581200 -235.27344 -235.27344 -6.1197218e-06 5.547022e-05 -9.1294592e-05 1.7465207e-05 -235.27344 0 2581251 -235.27344 -235.27344 1.2650871e-06 3.4970162e-06 -2.4696027e-06 2.7678477e-06 -235.27344 0 Loop time of 0.366047 on 1 procs for 815 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.272931611 -235.273441073 -235.273441073 Force two-norm initial, final = 0.265197 4.32687e-08 Force max component initial, final = 0.236935 1.25068e-08 Final line search alpha, max atom move = 0.5 6.25339e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17555 | 0.17555 | 0.17555 | 0.0 | 47.96 Neigh | 0.12874 | 0.12874 | 0.12874 | 0.0 | 35.17 Comm | 0.022602 | 0.022602 | 0.022602 | 0.0 | 6.17 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.04 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.17 Other | | 0.03839 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 636 Dangerous builds = 560 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2581251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2581251 -235.27301 -235.27301 5.2133391 -0.98242875 2.1457477 14.476698 -235.27301 0 2581300 -235.27301 -235.27301 0.38456596 0.58553748 0.23096222 0.33719819 -235.27301 0 2581400 -235.27302 -235.27302 -0.072241112 -0.11978159 -0.10109854 0.0041567914 -235.27302 0 2581500 -235.27302 -235.27302 -0.019482608 -0.038077377 -0.031915958 0.011545511 -235.27302 0 2581600 -235.27302 -235.27302 -0.055375926 -0.085098413 -0.051424208 -0.029605158 -235.27302 0 2581700 -235.27302 -235.27302 0.0045818804 0.028189575 -0.012455913 -0.0019880205 -235.27302 0 2581800 -235.27302 -235.27302 0.006949716 -0.0010038033 0.020126618 0.0017263332 -235.27302 0 2581900 -235.27302 -235.27302 0.0095418513 0.0064335454 0.020337956 0.0018540527 -235.27302 0 2582000 -235.27302 -235.27302 -0.00015859881 -0.00027183231 -0.00018142188 -2.2542244e-05 -235.27302 0 2582074 -235.27302 -235.27302 1.059989e-06 1.1728271e-06 7.6897138e-07 1.2381685e-06 -235.27302 0 Loop time of 0.222454 on 1 procs for 823 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 = -235.273006923 -235.273015284 -235.273015284 Force two-norm initial, final = 0.0321617 2.96136e-08 Force max component initial, final = 0.0310451 1.16767e-08 Final line search alpha, max atom move = 0.5 5.83833e-09 Iterations, force evaluations = 823 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17028 | 0.17028 | 0.17028 | 0.0 | 76.55 Neigh | 0.0024314 | 0.0024314 | 0.0024314 | 0.0 | 1.09 Comm | 0.011002 | 0.011002 | 0.011002 | 0.0 | 4.95 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.06 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.28 Other | | 0.03799 | | | 17.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2582074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2582074 -235.27347 -235.27347 -5.6269818 1.1370222 -2.2646254 -15.753342 -235.27347 0 2582100 -235.27348 -235.27348 0.47023848 -2.7621988 -0.11345112 4.2863654 -235.27348 0 2582200 -235.27348 -235.27348 0.22186631 0.10823687 0.12860198 0.42876007 -235.27348 0 2582300 -235.27348 -235.27348 0.0066975961 -0.0040715004 0.018671511 0.0054927771 -235.27348 0 2582400 -235.27348 -235.27348 0.016446764 0.014907835 0.026931671 0.0075007868 -235.27348 0 2582497 -235.27348 -235.27348 -0.0054410889 -0.0025914729 -0.0034169726 -0.010314821 -235.27348 0 Loop time of 0.122758 on 1 procs for 423 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 = -235.273474624 -235.273484694 -235.273484694 Force two-norm initial, final = 0.034989 2.68114e-05 Force max component initial, final = 0.0337831 2.21209e-05 Final line search alpha, max atom move = 1 2.21209e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092239 | 0.092239 | 0.092239 | 0.0 | 75.14 Neigh | 0.0037484 | 0.0037484 | 0.0037484 | 0.0 | 3.05 Comm | 0.0060873 | 0.0060873 | 0.0060873 | 0.0 | 4.96 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.05 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.28 Other | | 0.02028 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2582497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2582497 -235.27579 -235.27579 -48.429495 -39.281319 -7.8491593 -98.158008 -235.27579 0 2582500 -235.27583 -235.27583 -9.012114 -15.666888 -18.235012 6.8655578 -235.27583 0 2582600 -235.27613 -235.27613 6.1003626 10.718777 9.5047336 -1.9224225 -235.27613 0 2582700 -235.27621 -235.27621 -7.7511747 -6.703785 -6.9944619 -9.5552773 -235.27621 0 2582800 -235.27623 -235.27623 -1.9384999 -4.5212876 -3.7194634 2.4252513 -235.27623 0 2582900 -235.27628 -235.27628 -2.8448775 -4.2057746 -3.8430378 -0.48582006 -235.27628 0 2583000 -235.27629 -235.27629 0.59477651 1.5649012 -2.6830676 2.902496 -235.27629 0 2583100 -235.27629 -235.27629 -0.11856569 -0.15723768 -0.12966948 -0.068789901 -235.27629 0 2583200 -235.27629 -235.27629 -0.020926409 -0.040656295 -0.04672547 0.024602537 -235.27629 0 2583259 -235.27629 -235.27629 -0.0033608533 -0.0026707196 -0.0033716793 -0.0040401611 -235.27629 0 Loop time of 0.347419 on 1 procs for 762 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 = -235.275786017 -235.276287714 -235.276287714 Force two-norm initial, final = 0.232197 1.35629e-05 Force max component initial, final = 0.210499 8.66474e-06 Final line search alpha, max atom move = 1 8.66474e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16937 | 0.16937 | 0.16937 | 0.0 | 48.75 Neigh | 0.11941 | 0.11941 | 0.11941 | 0.0 | 34.37 Comm | 0.021769 | 0.021769 | 0.021769 | 0.0 | 6.27 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.04 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.16 Other | | 0.03619 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 656 Dangerous builds = 580 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2583259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2583259 -235.28976 -235.28976 -116.55048 -103.4428 -16.425638 -229.78299 -235.28976 0 2583300 -235.29095 -235.29095 -51.32235 -44.206898 -46.611909 -63.148243 -235.29095 0 2583400 -235.29194 -235.29194 -12.76166 -29.310779 -22.078618 13.104419 -235.29194 0 2583500 -235.29222 -235.29222 6.7205035 11.576217 9.4689949 -0.88370171 -235.29222 0 2583600 -235.29232 -235.29232 -9.719333 -8.3637666 -8.910309 -11.883923 -235.29232 0 2583700 -235.29238 -235.29238 -3.6297003 -8.2708387 -6.1506809 3.5324189 -235.29238 0 2583800 -235.2924 -235.2924 2.698883 4.6512571 3.7614232 -0.31603122 -235.2924 0 2583900 -235.29243 -235.29243 -4.8627021 -4.066351 -4.4084461 -6.1133091 -235.29243 0 2584000 -235.29247 -235.29247 -10.160867 -13.50055 -11.931078 -5.050974 -235.29247 0 2584100 -235.29255 -235.29255 0.71558914 0.40502031 0.61823485 1.1235123 -235.29255 0 2584200 -235.29257 -235.29257 0.019729512 0.079408344 -0.074053706 0.053833899 -235.29257 0 2584300 -235.29257 -235.29257 -0.085343258 -0.09013611 -0.16066847 -0.0052251941 -235.29257 0 2584400 -235.29257 -235.29257 -0.080322168 -0.084714615 -0.10456979 -0.051682101 -235.29257 0 2584500 -235.29257 -235.29257 -0.024028801 -0.055691924 -0.04297891 0.026584432 -235.29257 0 2584600 -235.29257 -235.29257 -0.032060456 0.0018255406 -0.024566804 -0.073440105 -235.29257 0 2584700 -235.29257 -235.29257 0.051040616 0.051961656 0.051931706 0.049228485 -235.29257 0 2584800 -235.29257 -235.29257 -0.00096271511 -0.0034134378 -0.0076152528 0.0081405454 -235.29257 0 2584900 -235.29257 -235.29257 -0.0052435998 -0.0056261367 -0.0047005684 -0.0054040942 -235.29257 0 2585000 -235.29257 -235.29257 -0.00011235755 0.0012302928 -0.00013472526 -0.0014326402 -235.29257 0 2585029 -235.29257 -235.29257 -0.00080794203 -0.00067095323 -0.0007020991 -0.0010507737 -235.29257 0 Loop time of 0.810705 on 1 procs for 1770 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 = -235.289756894 -235.2925743 -235.2925743 Force two-norm initial, final = 0.552893 3.0701e-06 Force max component initial, final = 0.492716 2.25344e-06 Final line search alpha, max atom move = 1 2.25344e-06 Iterations, force evaluations = 1770 3539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39315 | 0.39315 | 0.39315 | 0.0 | 48.50 Neigh | 0.27851 | 0.27851 | 0.27851 | 0.0 | 34.35 Comm | 0.050969 | 0.050969 | 0.050969 | 0.0 | 6.29 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.04 Modify | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.18 Other | | 0.08635 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1330 Dangerous builds = 1184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2585029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2585029 -235.32037 -235.32037 -87.088247 -35.898358 -24.303085 -201.0633 -235.32037 0 2585100 -235.32149 -235.32149 -32.500284 -28.116745 -29.57529 -39.808818 -235.32149 0 2585200 -235.32188 -235.32188 -7.5463049 -17.445456 -13.142745 7.9492858 -235.32188 0 2585300 -235.32197 -235.32197 3.9683752 6.903002 5.6134595 -0.61133581 -235.32197 0 2585400 -235.32202 -235.32202 -4.8639463 -4.0591368 -4.3647839 -6.1679181 -235.32202 0 2585500 -235.32204 -235.32204 -1.9077713 -4.7055322 -3.4726445 2.4548629 -235.32204 0 2585600 -235.32205 -235.32205 2.2643126 3.6637087 3.0338485 0.095380653 -235.32205 0 2585700 -235.32206 -235.32206 -3.1016676 -2.4108204 -2.6867211 -4.2074612 -235.32206 0 2585800 -235.32212 -235.32212 -0.53166989 -0.35810753 -0.45693608 -0.77996606 -235.32212 0 2585900 -235.32214 -235.32214 -2.5276017 -4.2252088 -2.2510107 -1.1065856 -235.32214 0 2586000 -235.32214 -235.32214 0.050507841 0.084126357 0.076311734 -0.0089145677 -235.32214 0 2586100 -235.32214 -235.32214 -0.016278271 0.057102988 -0.11696732 0.011029522 -235.32214 0 2586200 -235.32214 -235.32214 0.032726946 -0.0079462347 0.039499685 0.066627387 -235.32214 0 2586300 -235.32214 -235.32214 0.014608513 0.022592271 0.014395053 0.0068382154 -235.32214 0 2586400 -235.32214 -235.32214 0.017399578 0.018332097 0.037181138 -0.0033144998 -235.32214 0 2586500 -235.32214 -235.32214 0.0014617055 0.0019621624 0.00067930214 0.0017436521 -235.32214 0 2586591 -235.32214 -235.32214 -0.00047769248 0.00049110843 -0.0028502124 0.00092602651 -235.32214 0 Loop time of 0.733148 on 1 procs for 1562 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.320369244 -235.322141552 -235.322141552 Force two-norm initial, final = 0.45145 7.15782e-06 Force max component initial, final = 0.431023 6.10738e-06 Final line search alpha, max atom move = 1 6.10738e-06 Iterations, force evaluations = 1562 3124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35006 | 0.35006 | 0.35006 | 0.0 | 47.75 Neigh | 0.25686 | 0.25686 | 0.25686 | 0.0 | 35.03 Comm | 0.046607 | 0.046607 | 0.046607 | 0.0 | 6.36 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.03 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.17 Other | | 0.07813 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1256 Dangerous builds = 1120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2586591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2586591 -235.35316 -235.35316 -50.267071 27.045184 -37.583796 -140.2626 -235.35316 0 2586600 -235.35346 -235.35346 -33.974885 -55.858565 -48.475028 2.4089394 -235.35346 0 2586700 -235.35382 -235.35382 3.3743329 1.7325276 2.2286489 6.1618223 -235.35382 0 2586800 -235.35384 -235.35384 -3.8361541 -4.9149462 -4.5294087 -2.0641073 -235.35384 0 2586900 -235.35385 -235.35385 -1.1813423 0.37358405 -0.12356135 -3.7940497 -235.35385 0 2587000 -235.35389 -235.35389 -1.0681714 -1.276222 -0.9562072 -0.97208483 -235.35389 0 2587100 -235.35389 -235.35389 -1.8872287 -1.4004529 -1.2211595 -3.0400738 -235.35389 0 2587200 -235.35389 -235.35389 0.96746978 0.085442528 1.2357689 1.5811979 -235.35389 0 2587300 -235.35389 -235.35389 -0.016280288 -0.014662649 -0.0066401588 -0.027538057 -235.35389 0 2587400 -235.35389 -235.35389 1.7964871e-05 0.00032960258 -0.00024435714 -3.1350826e-05 -235.35389 0 2587407 -235.35389 -235.35389 -0.0026587188 -0.0035783515 -0.0021634534 -0.0022343516 -235.35389 0 Loop time of 0.363017 on 1 procs for 816 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 = -235.353155457 -235.353894777 -235.353894777 Force two-norm initial, final = 0.322882 1.02467e-05 Force max component initial, final = 0.300635 7.66649e-06 Final line search alpha, max atom move = 1 7.66649e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17883 | 0.17883 | 0.17883 | 0.0 | 49.26 Neigh | 0.1221 | 0.1221 | 0.1221 | 0.0 | 33.63 Comm | 0.02254 | 0.02254 | 0.02254 | 0.0 | 6.21 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.19 Other | | 0.03871 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 646 Dangerous builds = 569 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2587407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2587407 -235.37875 -235.37875 -63.423437 16.591404 -69.9556 -136.90612 -235.37875 0 2587500 -235.37924 -235.37924 -4.2614903 -3.5975794 -3.6793163 -5.5075752 -235.37924 0 2587600 -235.37931 -235.37931 -3.4332216 -3.6834061 -3.5507909 -3.0654678 -235.37931 0 2587700 -235.37932 -235.37932 -0.43740746 -1.8542817 0.25337735 0.28868202 -235.37932 0 2587800 -235.37932 -235.37932 -0.11145276 -0.14477284 -0.092610013 -0.096975437 -235.37932 0 2587900 -235.37932 -235.37932 0.00041991174 -0.0030707735 -0.0007301894 0.0050606981 -235.37932 0 2588000 -235.37932 -235.37932 0.00026995674 -0.00044262386 0.0011986975 5.3796533e-05 -235.37932 0 2588002 -235.37932 -235.37932 -1.8597842e-06 3.8639568e-05 -1.2248627e-05 -3.1970294e-05 -235.37932 0 Loop time of 0.269431 on 1 procs for 595 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 = -235.378751885 -235.379324912 -235.379324912 Force two-norm initial, final = 0.335391 2.90883e-07 Force max component initial, final = 0.293417 8.27683e-08 Final line search alpha, max atom move = 1 8.27683e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14515 | 0.14515 | 0.14515 | 0.0 | 53.87 Neigh | 0.075247 | 0.075247 | 0.075247 | 0.0 | 27.93 Comm | 0.016045 | 0.016045 | 0.016045 | 0.0 | 5.95 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.04 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.19 Other | | 0.03237 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 336 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2588002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2588002 -235.3946 -235.3946 -106.034 -30.935468 -108.48096 -178.68556 -235.3946 0 2588100 -235.39532 -235.39532 -9.4661097 -3.2712043 -3.3427978 -21.784327 -235.39532 0 2588200 -235.39551 -235.39551 0.31618387 0.42605609 0.42227998 0.10021555 -235.39551 0 2588300 -235.39552 -235.39552 -0.058526895 1.033595 0.54611183 -1.7552875 -235.39552 0 2588400 -235.39552 -235.39552 -0.31948987 -0.20744667 -0.092435748 -0.65858719 -235.39552 0 2588500 -235.39552 -235.39552 0.052968516 0.031896186 0.04579553 0.081213833 -235.39552 0 2588600 -235.39552 -235.39552 0.0032869505 0.015739169 0.016426922 -0.022305239 -235.39552 0 2588682 -235.39552 -235.39552 0.00075520785 0.0072916537 0.0022709443 -0.0072969744 -235.39552 0 Loop time of 0.333708 on 1 procs for 680 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.394597976 -235.395523941 -235.395523941 Force two-norm initial, final = 0.45709 2.36468e-05 Force max component initial, final = 0.382916 1.56382e-05 Final line search alpha, max atom move = 1 1.56382e-05 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21011 | 0.21011 | 0.21011 | 0.0 | 62.96 Neigh | 0.069121 | 0.069121 | 0.069121 | 0.0 | 20.71 Comm | 0.01698 | 0.01698 | 0.01698 | 0.0 | 5.09 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.18 Other | | 0.03678 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 354 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2588682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2588682 -235.40264 -235.40264 -139.70219 -69.656628 -122.2709 -227.17904 -235.40264 0 2588700 -235.40313 -235.40313 -43.916025 -34.763426 -34.34352 -62.641129 -235.40313 0 2588800 -235.40431 -235.40431 -0.40506742 -4.2725895 -5.5462199 8.6036071 -235.40431 0 2588900 -235.40434 -235.40434 2.085024 2.7410563 2.8003003 0.71371555 -235.40434 0 2589000 -235.40441 -235.40441 -0.8113545 -0.93441229 -1.7904528 0.29080156 -235.40441 0 2589100 -235.40441 -235.40441 -0.021441749 -0.0071406749 -0.099005524 0.041820952 -235.40441 0 2589200 -235.40441 -235.40441 0.05396505 0.086735896 0.055980956 0.019178299 -235.40441 0 2589300 -235.40441 -235.40441 0.045380291 0.044385444 0.0016212617 0.090134166 -235.40441 0 2589400 -235.40441 -235.40441 0.0039516934 0.0073929276 0.0096142968 -0.0051521442 -235.40441 0 2589403 -235.40441 -235.40441 0.001197006 0.0022297054 0.0023297195 -0.00096840698 -235.40441 0 Loop time of 0.29889 on 1 procs for 721 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.402635478 -235.404414071 -235.404414071 Force two-norm initial, final = 0.578508 1.86228e-05 Force max component initial, final = 0.486739 4.99096e-06 Final line search alpha, max atom move = 1 4.99096e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15763 | 0.15763 | 0.15763 | 0.0 | 52.74 Neigh | 0.088163 | 0.088163 | 0.088163 | 0.0 | 29.50 Comm | 0.018129 | 0.018129 | 0.018129 | 0.0 | 6.07 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.04 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.19 Other | | 0.03426 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 440 Dangerous builds = 383 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2589403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2589403 -235.40731 -235.40731 -159.24492 -91.53189 -122.20938 -263.99349 -235.40731 0 2589500 -235.40982 -235.40982 -7.0073331 -12.33418 -13.475493 4.7876732 -235.40982 0 2589600 -235.40991 -235.40991 2.252051 5.3233996 5.9778335 -4.54508 -235.40991 0 2589700 -235.40998 -235.40998 -5.1083328 -4.4402535 -4.3062894 -6.5784554 -235.40998 0 2589800 -235.41012 -235.41012 -2.0013782 -0.57647939 -0.26473892 -5.1629163 -235.41012 0 2589900 -235.41013 -235.41013 2.6675053 1.7383929 1.536164 4.727959 -235.41013 0 2590000 -235.41014 -235.41014 -2.6313237 -3.3013301 -3.4519582 -1.1406827 -235.41014 0 2590100 -235.41014 -235.41014 -0.8453515 0.28449642 0.53232449 -3.3528754 -235.41014 0 2590200 -235.41023 -235.41023 -1.3592006 0.049431193 0.40294481 -4.5299779 -235.41023 0 2590300 -235.41025 -235.41025 0.36750599 0.75770142 -0.013803864 0.35862041 -235.41025 0 2590400 -235.41025 -235.41025 -0.15408872 -0.075752362 -0.30104024 -0.085473565 -235.41025 0 2590500 -235.41025 -235.41025 -0.0017714221 0.001670722 -0.0028707095 -0.0041142787 -235.41025 0 2590600 -235.41025 -235.41025 0.0033610163 0.0038418222 0.0028769934 0.0033642334 -235.41025 0 2590700 -235.41025 -235.41025 -0.00032627484 -0.00013588675 -0.00053280288 -0.00031013488 -235.41025 0 2590800 -235.41025 -235.41025 9.8668121e-06 1.0237534e-05 1.8932137e-05 4.3076459e-07 -235.41025 0 2590819 -235.41025 -235.41025 1.3473195e-06 1.2328497e-06 1.4164913e-06 1.3926174e-06 -235.41025 0 Loop time of 0.711717 on 1 procs for 1416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.407309718 -235.410254563 -235.410254563 Force two-norm initial, final = 0.661442 2.11776e-08 Force max component initial, final = 0.565459 5.32089e-09 Final line search alpha, max atom move = 0.5 2.66044e-09 Iterations, force evaluations = 1416 2831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32929 | 0.32929 | 0.32929 | 0.0 | 46.27 Neigh | 0.26486 | 0.26486 | 0.26486 | 0.0 | 37.21 Comm | 0.045292 | 0.045292 | 0.045292 | 0.0 | 6.36 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.03 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.16 Other | | 0.07094 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1413 Dangerous builds = 1309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2590819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2590819 -235.41003 -235.41003 -132.6262 -72.049438 -112.47463 -213.35452 -235.41003 0 2590900 -235.41108 -235.41108 -29.54196 -35.037742 -38.061608 -15.526532 -235.41108 0 2591000 -235.41139 -235.41139 -8.7115784 -4.3862563 -2.1053542 -19.643125 -235.41139 0 2591100 -235.41149 -235.41149 6.7688531 4.2604118 2.8999426 13.146205 -235.41149 0 2591200 -235.41156 -235.41156 2.8125312 4.2775037 5.1159281 -0.95583827 -235.41156 0 2591300 -235.41158 -235.41158 -5.462353 -4.8991332 -4.6085074 -6.8794185 -235.41158 0 2591400 -235.4116 -235.4116 -1.8834842 -3.5379928 -4.4948553 2.3823955 -235.4116 0 2591500 -235.41162 -235.41162 2.223239 3.1419722 3.6788679 -0.15112312 -235.41162 0 2591600 -235.41163 -235.41163 -3.5247997 -3.0607998 -2.8126839 -4.7009153 -235.41163 0 2591700 -235.41164 -235.41164 -1.3953348 -2.6267007 -3.3446977 1.7853941 -235.41164 0 2591800 -235.41164 -235.41164 2.4992183 3.0895815 3.4424994 0.96557408 -235.41164 0 2591900 -235.41165 -235.41165 -2.5731546 -2.0556443 -1.769717 -3.8941026 -235.41165 0 2592000 -235.41166 -235.41166 -1.1668484 -2.1355422 -2.7037948 1.3387919 -235.41166 0 2592100 -235.41172 -235.41172 0.72756338 1.0016533 1.1488609 0.032175932 -235.41172 0 2592200 -235.41173 -235.41173 0.13624387 -0.1504142 0.16085789 0.39828793 -235.41173 0 2592300 -235.41174 -235.41174 -0.44304549 -0.48670471 -0.45050065 -0.39193113 -235.41174 0 2592400 -235.41174 -235.41174 -0.07675572 -0.11460144 -0.095164314 -0.020501405 -235.41174 0 2592500 -235.41174 -235.41174 -0.063740838 -0.066683269 -0.068906952 -0.055632292 -235.41174 0 2592600 -235.41174 -235.41174 0.019726191 0.021239814 0.0015555563 0.036383202 -235.41174 0 2592700 -235.41174 -235.41174 -0.050420451 -0.066358472 -0.017570091 -0.067332791 -235.41174 0 2592800 -235.41174 -235.41174 -0.010099739 -0.033595099 0.010970078 -0.007674197 -235.41174 0 2592900 -235.41174 -235.41174 -0.014644491 -0.021449224 -0.034622431 0.012138183 -235.41174 0 2593000 -235.41174 -235.41174 -0.010014657 -0.011880756 -0.008865676 -0.0092975405 -235.41174 0 2593100 -235.41174 -235.41174 -0.0010843128 -0.0017661739 -0.00037928695 -0.0011074776 -235.41174 0 2593138 -235.41174 -235.41174 -0.0095375565 -0.010622101 -0.0083382916 -0.0096522766 -235.41174 0 Loop time of 1.10439 on 1 procs for 2319 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.410029244 -235.411739543 -235.411739543 Force two-norm initial, final = 0.545369 3.76324e-05 Force max component initial, final = 0.456842 2.27327e-05 Final line search alpha, max atom move = 1 2.27327e-05 Iterations, force evaluations = 2319 4637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51628 | 0.51628 | 0.51628 | 0.0 | 46.75 Neigh | 0.40471 | 0.40471 | 0.40471 | 0.0 | 36.65 Comm | 0.070085 | 0.070085 | 0.070085 | 0.0 | 6.35 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.04 Modify | 0.0018883 | 0.0018883 | 0.0018883 | 0.0 | 0.17 Other | | 0.111 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2136 Dangerous builds = 1903 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2593138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2593138 -235.39971 -235.39971 -59.392369 -28.728333 -87.41635 -62.032423 -235.39971 0 2593200 -235.39979 -235.39979 1.1592813 -0.06860783 2.0450087 1.501443 -235.39979 0 2593300 -235.3998 -235.3998 0.28478813 0.22973285 0.4604621 0.16416944 -235.3998 0 2593400 -235.3998 -235.3998 0.0027051013 0.039737053 -0.0032967875 -0.028324961 -235.3998 0 2593500 -235.3998 -235.3998 -0.029892762 -0.036327474 -0.037085103 -0.016265708 -235.3998 0 2593578 -235.3998 -235.3998 0.00066607153 0.00079066131 0.00063859893 0.00056895435 -235.3998 0 Loop time of 0.12467 on 1 procs for 440 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.399705298 -235.399797408 -235.399797408 Force two-norm initial, final = 0.237908 2.52459e-06 Force max component initial, final = 0.187131 1.69205e-06 Final line search alpha, max atom move = 1 1.69205e-06 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092645 | 0.092645 | 0.092645 | 0.0 | 74.31 Neigh | 0.0054865 | 0.0054865 | 0.0054865 | 0.0 | 4.40 Comm | 0.0063338 | 0.0063338 | 0.0063338 | 0.0 | 5.08 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.05 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.27 Other | | 0.0198 | | | 15.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2593578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2593578 -235.37053 -235.37053 30.325907 13.551783 -36.230277 113.65622 -235.37053 0 2593600 -235.37103 -235.37103 -14.011251 -9.5571063 -3.2688711 -29.207775 -235.37103 0 2593700 -235.37133 -235.37133 7.9422345 4.9542554 0.73979275 18.132655 -235.37133 0 2593800 -235.3714 -235.3714 -8.1482009 -9.2044435 -10.930191 -4.3099685 -235.3714 0 2593900 -235.37143 -235.37143 -2.2348856 -1.3249551 0.0088759792 -5.3885777 -235.37143 0 2594000 -235.37148 -235.37148 1.2123834 1.7199676 2.2587353 -0.3415528 -235.37148 0 2594100 -235.37149 -235.37149 -0.3051283 0.31170199 -0.58595961 -0.64112727 -235.37149 0 2594200 -235.37149 -235.37149 0.038288749 0.037923143 0.039583893 0.03735921 -235.37149 0 2594300 -235.37149 -235.37149 -0.0049903068 -0.006666401 -0.017552229 0.0092477094 -235.37149 0 2594400 -235.37149 -235.37149 -8.6766816e-05 0.00048673796 0.00041552897 -0.0011625674 -235.37149 0 2594479 -235.37149 -235.37149 -2.0200427e-05 -3.4228093e-05 7.8201041e-05 -0.00010457423 -235.37149 0 Loop time of 0.390221 on 1 procs for 901 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 = -235.370533661 -235.371494684 -235.371494684 Force two-norm initial, final = 0.266223 3.38443e-07 Force max component initial, final = 0.243273 2.23769e-07 Final line search alpha, max atom move = 1 2.23769e-07 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19362 | 0.19362 | 0.19362 | 0.0 | 49.62 Neigh | 0.1298 | 0.1298 | 0.1298 | 0.0 | 33.26 Comm | 0.024153 | 0.024153 | 0.024153 | 0.0 | 6.19 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.04 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.17 Other | | 0.04183 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 674 Dangerous builds = 593 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2594479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2594479 -235.33124 -235.33124 158.03229 78.151686 67.011693 328.93348 -235.33124 0 2594500 -235.33525 -235.33525 38.664073 46.081547 36.855775 33.054898 -235.33525 0 2594600 -235.3361 -235.3361 -25.948965 -24.367162 -22.730627 -30.749106 -235.3361 0 2594700 -235.33645 -235.33645 -10.689314 -16.50695 -24.04953 8.4885382 -235.33645 0 2594800 -235.33664 -235.33664 7.1981677 9.1517023 11.697071 0.74572953 -235.33664 0 2594900 -235.33677 -235.33677 -12.0848 -11.302313 -10.604602 -14.347486 -235.33677 0 2595000 -235.33686 -235.33686 -5.9149902 -9.167012 -13.198654 4.6206957 -235.33686 0 2595100 -235.33693 -235.33693 4.3661929 5.5973402 7.1474394 0.35379916 -235.33693 0 2595200 -235.33698 -235.33698 -8.0726796 -7.5364065 -7.076695 -9.6049374 -235.33698 0 2595300 -235.33702 -235.33702 -4.1613013 -6.4605153 -9.2663394 3.2429507 -235.33702 0 2595400 -235.33705 -235.33705 3.1867843 4.1033418 5.2429302 0.21408077 -235.33705 0 2595500 -235.33708 -235.33708 -6.1666441 -5.7510949 -5.4003577 -7.3484796 -235.33708 0 2595600 -235.33711 -235.33711 -3.0066768 -4.7679601 -6.8955042 2.643434 -235.33711 0 2595700 -235.33713 -235.33713 2.4917593 3.2905861 4.2715247 -0.086833063 -235.33713 0 2595800 -235.33715 -235.33715 -4.8545377 -4.4781808 -4.148734 -5.9366984 -235.33715 0 2595900 -235.33716 -235.33716 -2.1315094 -3.5017015 -5.142557 2.2497302 -235.33716 0 2596000 -235.33718 -235.33718 2.1728029 2.9014767 3.7913853 -0.1744532 -235.33718 0 2596100 -235.33719 -235.33719 -4.0545908 -3.6987545 -3.3765935 -5.0884244 -235.33719 0 2596200 -235.3372 -235.3372 -1.8058687 -2.9744802 -4.3702601 1.9271342 -235.3372 0 2596300 -235.33721 -235.33721 2.218937 2.8252772 3.5737575 0.25777646 -235.33721 0 2596400 -235.33723 -235.33723 -3.3499662 -3.0079422 -2.6864063 -4.35555 -235.33723 0 2596500 -235.33723 -235.33723 -1.4832283 -2.5308528 -3.7783394 1.8595074 -235.33723 0 2596600 -235.33724 -235.33724 2.3821079 2.8862694 3.5200271 0.74002715 -235.33724 0 2596700 -235.33725 -235.33725 -2.9151847 -2.5515749 -2.1959936 -3.9979856 -235.33725 0 2596800 -235.33726 -235.33726 -1.3615139 -2.2922883 -3.4000808 1.6078275 -235.33726 0 2596900 -235.33727 -235.33727 2.6496544 3.0698363 3.6119951 1.2671318 -235.33727 0 2597000 -235.33727 -235.33727 -2.7739154 -2.319636 -1.8568958 -4.1452145 -235.33727 0 2597100 -235.33728 -235.33728 -1.3061518 -2.1310936 -3.1145316 1.3271697 -235.33728 0 2597200 -235.33729 -235.33729 3.2798161 3.0864162 2.9351239 3.8179082 -235.33729 0 2597300 -235.33744 -235.33744 -0.20851857 -0.43315697 -0.56060926 0.36821053 -235.33744 0 2597400 -235.33744 -235.33744 -0.38238746 0.03284216 -0.21436219 -0.96564235 -235.33744 0 2597500 -235.33744 -235.33744 -0.004999009 -0.075912636 0.034143254 0.026772355 -235.33744 0 2597600 -235.33744 -235.33744 0.013695549 0.025439845 0.0090000501 0.0066467506 -235.33744 0 2597700 -235.33744 -235.33744 0.00063098493 0.001079035 0.0040880241 -0.0032741043 -235.33744 0 2597800 -235.33744 -235.33744 0.00045080345 0.00075315424 0.00090498264 -0.00030572652 -235.33744 0 2597900 -235.33744 -235.33744 0.0003625628 0.00032078022 0.00023484219 0.00053206598 -235.33744 0 2597920 -235.33744 -235.33744 0.0001705935 0.00038955005 -0.00024419139 0.00036642184 -235.33744 0 Loop time of 1.96006 on 1 procs for 3441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.331235744 -235.337442271 -235.337442271 Force two-norm initial, final = 0.753502 1.26548e-06 Force max component initial, final = 0.704108 8.3451e-07 Final line search alpha, max atom move = 1 8.3451e-07 Iterations, force evaluations = 3441 6882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7704 | 0.7704 | 0.7704 | 0.0 | 39.31 Neigh | 0.88598 | 0.88598 | 0.88598 | 0.0 | 45.20 Comm | 0.13154 | 0.13154 | 0.13154 | 0.0 | 6.71 Output | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.03 Modify | 0.0026903 | 0.0026903 | 0.0026903 | 0.0 | 0.14 Other | | 0.1689 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 4580 Dangerous builds = 4101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2597920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2597920 -235.30514 -235.30514 257.16539 135.21179 175.22825 461.05612 -235.30514 0 2598000 -235.31324 -235.31324 -20.298995 -33.627527 -36.504657 9.2351981 -235.31324 0 2598100 -235.31362 -235.31362 9.7274922 13.113185 15.533139 0.53615301 -235.31362 0 2598200 -235.31387 -235.31387 -16.975418 -15.803683 -15.169319 -19.953251 -235.31387 0 2598300 -235.31404 -235.31404 -8.0273207 -13.56017 -17.338416 6.8166241 -235.31404 0 2598400 -235.31417 -235.31417 5.85778 7.9914936 9.4500072 0.13183932 -235.31417 0 2598500 -235.31426 -235.31426 -11.215343 -10.414277 -10.000483 -13.231271 -235.31426 0 2598600 -235.31434 -235.31434 -5.5614579 -9.4166308 -11.965797 4.6980543 -235.31434 0 2598700 -235.31441 -235.31441 4.2106058 5.784978 6.8335069 0.013332468 -235.31441 0 2598800 -235.31446 -235.31446 -8.4768546 -7.8584438 -7.548478 -10.023642 -235.31446 0 2598900 -235.3145 -235.3145 -4.3087586 -7.3092332 -9.2518627 3.6348202 -235.3145 0 2599000 -235.31454 -235.31454 3.3307608 4.597049 5.4249841 -0.029750616 -235.31454 0 2599100 -235.31458 -235.31458 -6.9013957 -6.3910208 -6.1410395 -8.1721268 -235.31458 0 2599200 -235.31461 -235.31461 -3.4440997 -5.9005249 -7.4670044 3.0352302 -235.31461 0 2599300 -235.31464 -235.31464 2.7862367 3.9021521 4.6218626 -0.1653047 -235.31464 0 2599400 -235.31466 -235.31466 -5.7084712 -5.238892 -5.0063141 -6.8802074 -235.31466 0 2599500 -235.31468 -235.31468 -2.5700241 -4.5610574 -5.8171351 2.6681201 -235.31468 0 2599600 -235.3147 -235.3147 2.4625379 3.5004563 4.1636906 -0.27653303 -235.3147 0 2599700 -235.31472 -235.31472 -4.8806018 -4.4308899 -4.2044766 -6.0064389 -235.31472 0 2599800 -235.31474 -235.31474 -2.045743 -3.7239275 -4.7752323 2.3619307 -235.31474 0 2599900 -235.31475 -235.31475 2.2825177 3.2389009 3.8474077 -0.2387556 -235.31475 0 2600000 -235.31477 -235.31477 -4.2920947 -3.8559749 -3.6332738 -5.3870353 -235.31477 0 2600100 -235.31478 -235.31478 -1.8893792 -3.4047957 -4.3505267 2.0871847 -235.31478 0 2600200 -235.31479 -235.31479 2.282974 3.1113202 3.6394861 0.098115698 -235.31479 0 2600300 -235.3148 -235.3148 -3.8129053 -3.3918515 -3.1745222 -4.8723422 -235.3148 0 2600400 -235.31481 -235.31481 -1.7161051 -3.1129143 -3.981427 1.9460259 -235.31481 0 2600500 -235.31483 -235.31483 2.3536487 3.079916 3.5452015 0.43582848 -235.31483 0 2600600 -235.31484 -235.31484 -3.302559 -2.8892853 -2.6722422 -4.3461497 -235.31484 0 2600700 -235.31484 -235.31484 -1.4963389 -2.7924231 -3.5949048 1.8983111 -235.31484 0 2600800 -235.31485 -235.31485 2.4645239 3.1087836 3.5242347 0.76055335 -235.31485 0 2600900 -235.31486 -235.31486 -3.0012091 -2.5642222 -2.330379 -4.1090261 -235.31486 0 2601000 -235.31487 -235.31487 -1.4099012 -2.5992398 -3.3343647 1.703901 -235.31487 0 2601100 -235.31488 -235.31488 2.8637835 3.4912697 3.8998121 1.2002688 -235.31488 0 2601200 -235.31508 -235.31508 1.5022436 1.1797146 1.0057772 2.3212391 -235.31508 0 2601300 -235.3151 -235.3151 -1.0309921 -3.8605669 -0.29348203 1.0610725 -235.3151 0 2601400 -235.3151 -235.3151 0.051831116 0.071023345 0.017847952 0.066622049 -235.3151 0 2601500 -235.3151 -235.3151 -0.13809163 -0.043344498 -0.26376558 -0.10716481 -235.3151 0 2601600 -235.3151 -235.3151 -0.010569065 -0.0055502752 -0.021027359 -0.0051295601 -235.3151 0 2601700 -235.3151 -235.3151 -0.009583443 -0.011920041 -0.0079639104 -0.0088663773 -235.3151 0 2601800 -235.3151 -235.3151 -0.0035783911 -0.0085840338 -0.024679737 0.022528598 -235.3151 0 2601882 -235.3151 -235.3151 -0.00055642536 0.0012802758 -0.0034913301 0.00054177819 -235.3151 0 Loop time of 2.34973 on 1 procs for 3962 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 = -235.305142899 -235.315097233 -235.315097233 Force two-norm initial, final = 1.11108 1.04728e-05 Force max component initial, final = 0.987382 7.48006e-06 Final line search alpha, max atom move = 1 7.48006e-06 Iterations, force evaluations = 3962 7924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93659 | 0.93659 | 0.93659 | 0.0 | 39.86 Neigh | 1.0491 | 1.0491 | 1.0491 | 0.0 | 44.65 Comm | 0.15665 | 0.15665 | 0.15665 | 0.0 | 6.67 Output | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.03 Modify | 0.0032458 | 0.0032458 | 0.0032458 | 0.0 | 0.14 Other | | 0.2035 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 5381 Dangerous builds = 4818 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2601882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2601882 -235.29461 -235.29461 216.95928 120.2639 166.4535 364.16043 -235.29461 0 2601900 -235.29748 -235.29748 -2.1508262 -32.760737 -6.104915 32.413174 -235.29748 0 2602000 -235.298 -235.298 -7.3480629 -6.6756993 -6.5224604 -8.8460289 -235.298 0 2602100 -235.29803 -235.29803 -2.7881771 -5.3806569 -6.1312131 3.1473389 -235.29803 0 2602200 -235.29805 -235.29805 2.4378998 3.7629646 4.1536814 -0.60294656 -235.29805 0 2602300 -235.29807 -235.29807 -4.7882045 -4.2501 -4.1262563 -5.9882572 -235.29807 0 2602400 -235.29809 -235.29809 -1.9384868 -3.77694 -4.3084644 2.269944 -235.29809 0 2602500 -235.2981 -235.2981 2.3528848 3.3541099 3.6503008 0.054243746 -235.2981 0 2602600 -235.29811 -235.29811 -3.7707638 -3.2745635 -3.1575532 -4.8801746 -235.29811 0 2602700 -235.29812 -235.29812 -1.6290613 -3.1924416 -3.6433649 1.9486227 -235.29812 0 2602800 -235.29813 -235.29813 2.4595698 3.2335491 3.4656208 0.67953957 -235.29813 0 2602900 -235.29814 -235.29814 -3.0136273 -2.4974175 -2.3706207 -4.1728438 -235.29814 0 2603000 -235.29815 -235.29815 -1.3693891 -2.7307122 -3.1223066 1.7448514 -235.29815 0 2603100 -235.29816 -235.29816 2.8081233 3.4175368 3.6051061 1.4017269 -235.29816 0 2603200 -235.29817 -235.29817 -2.7028252 -2.1256379 -1.980045 -4.0027926 -235.29817 0 2603300 -235.29828 -235.29828 -15.106835 -16.566188 -17.024219 -11.730099 -235.29828 0 2603400 -235.2983 -235.2983 -0.19200205 -0.1146614 -0.34042332 -0.12092142 -235.2983 0 2603500 -235.2983 -235.2983 0.045559748 0.024696162 0.090973864 0.021009218 -235.2983 0 2603600 -235.2983 -235.2983 0.1455124 0.080148786 0.21209153 0.14429689 -235.2983 0 2603700 -235.2983 -235.2983 0.04489303 0.048752214 0.039323503 0.046603372 -235.2983 0 2603800 -235.2983 -235.2983 -0.0082460562 -0.026979458 -0.0055851488 0.0078264381 -235.2983 0 2603900 -235.2983 -235.2983 -0.0031835493 -0.0069611414 0.0026224286 -0.0052119352 -235.2983 0 2603993 -235.2983 -235.2983 0.00010443498 0.0001080747 0.00010175314 0.00010347709 -235.2983 0 Loop time of 1.0902 on 1 procs for 2111 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 = -235.294606493 -235.298296915 -235.298296915 Force two-norm initial, final = 0.90469 8.61581e-07 Force max component initial, final = 0.780392 2.31765e-07 Final line search alpha, max atom move = 0.5 1.15882e-07 Iterations, force evaluations = 2111 4221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46933 | 0.46933 | 0.46933 | 0.0 | 43.05 Neigh | 0.44574 | 0.44574 | 0.44574 | 0.0 | 40.89 Comm | 0.071334 | 0.071334 | 0.071334 | 0.0 | 6.54 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.03 Modify | 0.0016744 | 0.0016744 | 0.0016744 | 0.0 | 0.15 Other | | 0.1018 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2344 Dangerous builds = 2084 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2603993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2603993 -235.27343 -235.27343 180.68019 98.831808 144.37519 298.83357 -235.27343 0 2604000 -235.27481 -235.27481 -5.942291 -10.273865 -3.8651027 -3.6879057 -235.27481 0 2604100 -235.27526 -235.27526 0.27805675 -0.068677344 -0.10782457 1.0106722 -235.27526 0 2604200 -235.2753 -235.2753 -1.922476 -1.9138348 -1.4067882 -2.4468049 -235.2753 0 2604300 -235.2753 -235.2753 -0.23763567 0.11710495 -0.4511779 -0.37883407 -235.2753 0 2604400 -235.2753 -235.2753 -0.029353992 -0.038181828 -0.02737931 -0.022500838 -235.2753 0 2604500 -235.2753 -235.2753 -0.061536063 -0.027442426 -0.068097382 -0.08906838 -235.2753 0 2604600 -235.2753 -235.2753 -0.0016481689 -0.0015872339 0.0006874657 -0.0040447384 -235.2753 0 2604700 -235.2753 -235.2753 0.0077803449 0.0062678475 0.0067737736 0.010299414 -235.2753 0 2604734 -235.2753 -235.2753 2.7075606e-06 0.00023235736 4.8388973e-05 -0.00027262365 -235.2753 0 Loop time of 0.274126 on 1 procs for 741 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.273434248 -235.275303988 -235.275303988 Force two-norm initial, final = 0.747515 1.06222e-06 Force max component initial, final = 0.640645 5.84396e-07 Final line search alpha, max atom move = 1 5.84396e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17433 | 0.17433 | 0.17433 | 0.0 | 63.60 Neigh | 0.044598 | 0.044598 | 0.044598 | 0.0 | 16.27 Comm | 0.015402 | 0.015402 | 0.015402 | 0.0 | 5.62 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.05 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.23 Other | | 0.03905 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 208 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2604734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2604734 -235.2434 -235.2434 192.73986 100.11218 150.37973 327.72766 -235.2434 0 2604800 -235.24546 -235.24546 3.2011475 5.280007 5.1672479 -0.8438125 -235.24546 0 2604900 -235.2455 -235.2455 -6.3890924 -5.7033246 -5.7294428 -7.7345098 -235.2455 0 2605000 -235.24552 -235.24552 -2.2008498 -4.8297142 -4.7054981 2.932663 -235.24552 0 2605100 -235.24554 -235.24554 2.3834587 3.875292 3.8043667 -0.5292825 -235.24554 0 2605200 -235.24556 -235.24556 -4.395226 -3.7852959 -3.8109693 -5.5894128 -235.24556 0 2605300 -235.24557 -235.24557 -1.8464748 -3.8454105 -3.7501424 2.0561285 -235.24557 0 2605400 -235.24558 -235.24558 2.4063866 3.4285172 3.3789113 0.41173135 -235.24558 0 2605500 -235.24559 -235.24559 -3.1948668 -2.6180956 -2.6432694 -4.3232355 -235.24559 0 2605600 -235.2456 -235.2456 -1.4650089 -3.0863302 -3.0087271 1.7000304 -235.2456 0 2605700 -235.24561 -235.24561 2.8154006 3.5342924 3.4986071 1.4133022 -235.24561 0 2605800 -235.24562 -235.24562 -2.9887689 -2.5149094 -2.5355344 -3.9158629 -235.24562 0 2605900 -235.24571 -235.24571 -0.63212814 -0.29384516 -0.29400007 -1.3085392 -235.24571 0 2606000 -235.24572 -235.24572 1.3767548 0.72134227 1.856711 1.5522111 -235.24572 0 2606100 -235.24572 -235.24572 -1.4001086 -0.72589977 -2.5506061 -0.92381982 -235.24572 0 2606200 -235.24572 -235.24572 0.03045679 0.021683006 0.052766745 0.016920618 -235.24572 0 2606300 -235.24572 -235.24572 0.024853422 0.030713036 0.059057429 -0.015210201 -235.24572 0 2606400 -235.24572 -235.24572 0.054127961 0.097322255 -0.035624603 0.10068623 -235.24572 0 2606500 -235.24572 -235.24572 -0.0038913623 -0.0056151567 -0.010703382 0.0046444518 -235.24572 0 Loop time of 0.952095 on 1 procs for 1766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.24339831 -235.245724516 -235.245724516 Force two-norm initial, final = 0.808693 3.11518e-05 Force max component initial, final = 0.702796 2.29567e-05 Final line search alpha, max atom move = 1 2.29567e-05 Iterations, force evaluations = 1766 3532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41174 | 0.41174 | 0.41174 | 0.0 | 43.25 Neigh | 0.38337 | 0.38337 | 0.38337 | 0.0 | 40.27 Comm | 0.063189 | 0.063189 | 0.063189 | 0.0 | 6.64 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.03 Modify | 0.0014565 | 0.0014565 | 0.0014565 | 0.0 | 0.15 Other | | 0.09205 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1918 Dangerous builds = 1718 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2606500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2606500 -235.2122 -235.2122 229.51626 127.01704 168.08639 393.44535 -235.2122 0 2606600 -235.21548 -235.21548 -4.3405344 -9.2844879 -8.4078286 4.6707134 -235.21548 0 2606700 -235.21553 -235.21553 3.5420784 5.8239016 5.4190966 -0.61676298 -235.21553 0 2606800 -235.21557 -235.21557 -6.8996227 -6.1207402 -6.2454904 -8.3326374 -235.21557 0 2606900 -235.21574 -235.21574 5.748008 4.0969175 4.3751639 8.7719426 -235.21574 0 2607000 -235.21586 -235.21586 -1.3547029 0.37565493 -1.4030449 -3.0367186 -235.21586 0 2607100 -235.21586 -235.21586 0.95312875 0.70318728 0.8848273 1.2713717 -235.21586 0 2607200 -235.21586 -235.21586 -0.1494701 -0.10825617 -0.013851095 -0.32630303 -235.21586 0 2607300 -235.21586 -235.21586 0.0090232108 0.04573228 -0.015697001 -0.0029656466 -235.21586 0 2607400 -235.21586 -235.21586 0.0029234509 0.0059077682 0.0080085349 -0.0051459503 -235.21586 0 2607500 -235.21586 -235.21586 -0.039040967 -0.041071636 -0.027480172 -0.048571092 -235.21586 0 2607577 -235.21586 -235.21586 -0.00016242345 -0.00068250694 -0.00031036456 0.00050560115 -235.21586 0 Loop time of 0.89987 on 1 procs for 1077 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.212202994 -235.215860133 -235.215860133 Force two-norm initial, final = 0.965633 5.35621e-06 Force max component initial, final = 0.84399 1.46492e-06 Final line search alpha, max atom move = 1 1.46492e-06 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40041 | 0.40041 | 0.40041 | 0.0 | 44.50 Neigh | 0.31892 | 0.31892 | 0.31892 | 0.0 | 35.44 Comm | 0.075428 | 0.075428 | 0.075428 | 0.0 | 8.38 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.10 Other | | 0.1041 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 720 Dangerous builds = 623 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2607577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2607577 -235.19052 -235.19052 293.61617 203.6765 195.53449 481.63753 -235.19052 0 2607600 -235.19594 -235.19594 -62.855989 -43.751491 -47.410479 -97.405996 -235.19594 0 2607700 -235.19612 -235.19612 -13.999741 -17.755538 -17.05564 -7.1880446 -235.19612 0 2607800 -235.19622 -235.19622 -5.3439907 -1.1996042 -1.9755567 -12.856811 -235.19622 0 2607900 -235.19629 -235.19629 6.0860455 2.5414783 3.1960444 12.520614 -235.19629 0 2608000 -235.19649 -235.19649 -2.1585031 -4.8022367 -4.333718 2.6604455 -235.19649 0 2608100 -235.19651 -235.19651 2.4254918 3.9456884 3.6761345 -0.34534755 -235.19651 0 2608200 -235.19652 -235.19652 -4.4643309 -3.8159598 -3.9342907 -5.6427424 -235.19652 0 2608300 -235.19659 -235.19659 -2.5936379 -3.2342191 -3.1149771 -1.4317176 -235.19659 0 2608400 -235.19677 -235.19677 0.76090179 -0.46823095 0.30368659 2.4472497 -235.19677 0 2608500 -235.19679 -235.19679 0.084333627 0.14651436 0.010561902 0.095924622 -235.19679 0 2608600 -235.19679 -235.19679 -0.78377616 -0.95060657 -0.82759518 -0.57312674 -235.19679 0 2608700 -235.19679 -235.19679 -0.014313314 -0.026705738 -0.022253447 0.0060192435 -235.19679 0 2608761 -235.19679 -235.19679 0.0042680983 0.0032343118 0.0091542666 0.00041571652 -235.19679 0 Loop time of 0.961354 on 1 procs for 1184 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.190524448 -235.196785794 -235.196785794 Force two-norm initial, final = 1.20899 2.48461e-05 Force max component initial, final = 1.03356 1.96582e-05 Final line search alpha, max atom move = 1 1.96582e-05 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46368 | 0.46368 | 0.46368 | 0.0 | 48.23 Neigh | 0.31084 | 0.31084 | 0.31084 | 0.0 | 32.33 Comm | 0.062818 | 0.062818 | 0.062818 | 0.0 | 6.53 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.11 Other | | 0.1227 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1279 Dangerous builds = 1123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2608761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2608761 -235.1894 -235.1894 294.85401 232.73463 195.63439 456.19302 -235.1894 0 2608800 -235.19382 -235.19382 6.5498186 3.4999817 4.1270979 12.022376 -235.19382 0 2608900 -235.19386 -235.19386 -7.2121029 -9.0089659 -8.9485194 -3.6788235 -235.19386 0 2609000 -235.19388 -235.19388 -3.1602868 -1.0035178 -1.0542544 -7.4230883 -235.19388 0 2609100 -235.19391 -235.19391 3.9161902 2.2774076 2.3133197 7.1578433 -235.19391 0 2609200 -235.19392 -235.19392 -5.2047433 -6.4546175 -6.4138991 -2.7457133 -235.19392 0 2609300 -235.19394 -235.19394 -2.2403361 -0.49587246 -0.53549761 -5.6896383 -235.19394 0 2609400 -235.19396 -235.19396 3.1431658 1.7515681 1.7811696 5.8967598 -235.19396 0 2609500 -235.19397 -235.19397 -4.1040037 -5.1163569 -5.0840798 -2.1115743 -235.19397 0 2609600 -235.19398 -235.19398 -1.5637441 -0.12416251 -0.15657387 -4.410496 -235.19398 0 2609700 -235.19399 -235.19399 2.9017734 1.7472039 1.7706519 5.1874645 -235.19399 0 2609800 -235.194 -235.194 -3.0939835 -3.9932638 -3.9658718 -1.3228149 -235.194 0 2609900 -235.19401 -235.19401 -1.0636149 0.2559012 0.22603283 -3.6727787 -235.19401 0 2610000 -235.19401 -235.19401 2.6747211 1.5990327 1.6204737 4.804657 -235.19401 0 2610100 -235.19403 -235.19403 3.1283762 -0.18734996 -0.11340576 9.6858844 -235.19403 0 2610200 -235.19414 -235.19414 -5.3796807 -5.2627207 -5.1151604 -5.7611609 -235.19414 0 2610300 -235.19416 -235.19416 -4.1527803 -2.8814835 -1.8548137 -7.7220436 -235.19416 0 2610400 -235.19416 -235.19416 -0.013621091 -0.0043278218 -0.029110235 -0.0074252169 -235.19416 0 2610500 -235.19416 -235.19416 -0.0033059563 -0.002317358 -0.002599111 -0.0050013998 -235.19416 0 2610600 -235.19416 -235.19416 -0.00010348843 -9.5277796e-05 -9.8520123e-05 -0.00011666736 -235.19416 0 2610633 -235.19416 -235.19416 6.72366e-05 0.0001320186 2.4668857e-05 4.5022345e-05 -235.19416 0 Loop time of 1.11202 on 1 procs for 1872 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 = -235.189400937 -235.194156167 -235.194156167 Force two-norm initial, final = 1.18628 3.77112e-07 Force max component initial, final = 0.979431 2.83521e-07 Final line search alpha, max atom move = 1 2.83521e-07 Iterations, force evaluations = 1872 3743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43845 | 0.43845 | 0.43845 | 0.0 | 39.43 Neigh | 0.49014 | 0.49014 | 0.49014 | 0.0 | 44.08 Comm | 0.073272 | 0.073272 | 0.073272 | 0.0 | 6.59 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.03 Modify | 0.0016098 | 0.0016098 | 0.0016098 | 0.0 | 0.14 Other | | 0.1082 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 2368 Dangerous builds = 2123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2610633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2610633 -235.19486 -235.19486 201.15825 159.51515 161.66642 282.29316 -235.19486 0 2610700 -235.19589 -235.19589 -10.835621 -13.528889 -13.410104 -5.5678698 -235.19589 0 2610800 -235.19595 -235.19595 -3.9585159 -1.2428976 -1.3181895 -9.3144605 -235.19595 0 2610900 -235.19598 -235.19598 4.1475287 2.22639 2.2781074 7.9380887 -235.19598 0 2611000 -235.196 -235.196 -5.146779 -6.3781853 -6.3225883 -2.7395634 -235.196 0 2611100 -235.19601 -235.19601 -1.9058606 -0.30669328 -0.35199943 -5.058889 -235.19601 0 2611200 -235.19602 -235.19602 2.9506061 1.7606156 1.7914417 5.2997611 -235.19602 0 2611300 -235.19603 -235.19603 -2.9379923 -3.8156347 -3.7781833 -1.2201589 -235.19603 0 2611400 -235.19604 -235.19604 -0.87634176 0.47226157 0.43170432 -3.5329912 -235.19604 0 2611500 -235.19605 -235.19605 2.37229 1.3552999 1.3817773 4.3797928 -235.19605 0 2611600 -235.19611 -235.19611 0.22082941 1.0280518 -0.15039783 -0.21516571 -235.19611 0 2611700 -235.19612 -235.19612 0.13518315 0.050882313 0.10136721 0.25329994 -235.19612 0 2611800 -235.19612 -235.19612 -0.047166487 -0.083022622 0.029656585 -0.088133423 -235.19612 0 2611900 -235.19612 -235.19612 0.018337296 0.02608628 0.0077978748 0.021127733 -235.19612 0 2612000 -235.19612 -235.19612 -0.00066952565 0.0028662544 -0.019163864 0.014289033 -235.19612 0 2612100 -235.19612 -235.19612 0.026346975 0.026505237 0.027434407 0.025101282 -235.19612 0 2612113 -235.19612 -235.19612 -0.010014541 -0.010027642 -0.010490093 -0.0095258888 -235.19612 0 Loop time of 1.30982 on 1 procs for 1480 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194859101 -235.196119404 -235.196119404 Force two-norm initial, final = 0.781588 3.95515e-05 Force max component initial, final = 0.606325 2.25362e-05 Final line search alpha, max atom move = 1 2.25362e-05 Iterations, force evaluations = 1480 2960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61252 | 0.61252 | 0.61252 | 0.0 | 46.76 Neigh | 0.48918 | 0.48918 | 0.48918 | 0.0 | 37.35 Comm | 0.089247 | 0.089247 | 0.089247 | 0.0 | 6.81 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.10 Other | | 0.1173 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1614 Dangerous builds = 1450 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2612113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2612113 -235.19692 -235.19692 157.90492 126.78834 126.57534 220.35109 -235.19692 0 2612200 -235.19758 -235.19758 -1.9138924 -4.0442335 -3.9441673 2.2467237 -235.19758 0 2612300 -235.19759 -235.19759 2.6183198 3.4960769 3.4519468 0.9069358 -235.19759 0 2612400 -235.1976 -235.1976 -2.8049025 -2.1059641 -2.1284723 -4.180271 -235.1976 0 2612500 -235.19764 -235.19764 0.11207848 -4.3009665 -4.108543 8.745745 -235.19764 0 2612600 -235.19765 -235.19765 -0.92861732 -2.496389 1.0236466 -1.3131095 -235.19765 0 2612700 -235.19766 -235.19766 -0.23142555 0.025145216 -0.82997571 0.11055383 -235.19766 0 2612800 -235.19766 -235.19766 -0.031226474 -0.044228915 -0.061917974 0.012467468 -235.19766 0 2612900 -235.19766 -235.19766 -0.018338911 -0.012750419 -0.026550959 -0.015715356 -235.19766 0 2612980 -235.19766 -235.19766 -0.0040713072 -0.0023344147 -0.0036595165 -0.0062199905 -235.19766 0 Loop time of 0.411495 on 1 procs for 867 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 = -235.196916517 -235.19765602 -235.19765602 Force two-norm initial, final = 0.612755 1.98044e-05 Force max component initial, final = 0.47341 1.33639e-05 Final line search alpha, max atom move = 1 1.33639e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20379 | 0.20379 | 0.20379 | 0.0 | 49.53 Neigh | 0.13596 | 0.13596 | 0.13596 | 0.0 | 33.04 Comm | 0.025632 | 0.025632 | 0.025632 | 0.0 | 6.23 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.18 Other | | 0.04521 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 664 Dangerous builds = 588 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2612980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2612980 -235.19824 -235.19824 101.93532 80.894567 82.065675 142.8457 -235.19824 0 2613000 -235.1985 -235.1985 6.306776 3.8878126 3.8570181 11.175497 -235.1985 0 2613100 -235.19853 -235.19853 0.26135621 1.6453234 -0.85317166 -0.0080830826 -235.19853 0 2613200 -235.19853 -235.19853 -0.18049308 -0.19920278 -0.16218309 -0.18009337 -235.19853 0 2613300 -235.19853 -235.19853 0.033681506 0.019889704 0.019820529 0.061334285 -235.19853 0 2613388 -235.19853 -235.19853 0.0038092197 0.012361216 0.0030673757 -0.0040009329 -235.19853 0 Loop time of 0.155475 on 1 procs for 408 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 = -235.198235088 -235.198531592 -235.198531592 Force two-norm initial, final = 0.396041 4.02506e-05 Force max component initial, final = 0.306958 2.6566e-05 Final line search alpha, max atom move = 1 2.6566e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10082 | 0.10082 | 0.10082 | 0.0 | 64.85 Neigh | 0.023228 | 0.023228 | 0.023228 | 0.0 | 14.94 Comm | 0.008544 | 0.008544 | 0.008544 | 0.0 | 5.50 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.04 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.23 Other | | 0.02245 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 102 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2613388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2613388 -235.19873 -235.19873 47.344929 37.066494 37.619516 67.348775 -235.19873 0 2613400 -235.19878 -235.19878 0.71144954 1.195974 1.1677793 -0.2294047 -235.19878 0 2613500 -235.19879 -235.19879 0.88495183 2.1894571 -0.53463457 1.000033 -235.19879 0 2613600 -235.1988 -235.1988 -0.0090639285 -0.029979567 0.088768819 -0.085981037 -235.1988 0 2613700 -235.1988 -235.1988 -0.042038127 -0.038102237 -0.045182233 -0.04282991 -235.1988 0 2613800 -235.1988 -235.1988 -0.0012396061 -0.011500962 0.0023099143 0.0054722297 -235.1988 0 2613826 -235.1988 -235.1988 -0.0056418784 -0.0068420142 0.0017389855 -0.011822606 -235.1988 0 Loop time of 0.145369 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 = -235.198728194 -235.198795292 -235.198795292 Force two-norm initial, final = 0.184772 3.1039e-05 Force max component initial, final = 0.144743 2.54087e-05 Final line search alpha, max atom move = 1 2.54087e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10363 | 0.10363 | 0.10363 | 0.0 | 71.29 Neigh | 0.010991 | 0.010991 | 0.010991 | 0.0 | 7.56 Comm | 0.0075068 | 0.0075068 | 0.0075068 | 0.0 | 5.16 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.05 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.26 Other | | 0.02279 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 58 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2613826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2613826 -235.19878 -235.19878 -2.5860183 -2.0381208 -2.0412308 -3.6787032 -235.19878 0 2613900 -235.19878 -235.19878 0.090280771 0.14443105 0.16192943 -0.035518169 -235.19878 0 2614000 -235.19878 -235.19878 0.085740088 0.040534997 0.066937739 0.14974753 -235.19878 0 2614100 -235.19878 -235.19878 0.021672767 0.0091025236 -0.00482145 0.060737226 -235.19878 0 2614200 -235.19878 -235.19878 -0.0099144621 -0.0059307143 -0.044117596 0.020304924 -235.19878 0 2614300 -235.19878 -235.19878 -1.1015632e-05 -3.0348347e-05 0.00014736945 -0.000150068 -235.19878 0 2614400 -235.19878 -235.19878 -3.9462643e-07 -1.1745737e-07 -1.9728124e-06 9.0639047e-07 -235.19878 0 2614500 -235.19878 -235.19878 -7.8034159e-08 1.4389009e-08 -6.1645508e-08 -1.8684598e-07 -235.19878 0 2614502 -235.19878 -235.19878 2.8844197e-08 2.7796134e-08 2.9220753e-08 2.9515705e-08 -235.19878 0 Loop time of 0.295647 on 1 procs for 676 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198781543 -235.198781748 -235.198781748 Force two-norm initial, final = 0.0100934 1.15806e-10 Force max component initial, final = 0.00790654 6.34373e-11 Final line search alpha, max atom move = 1 6.34373e-11 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24159 | 0.24159 | 0.24159 | 0.0 | 81.71 Neigh | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.13 Comm | 0.0091691 | 0.0091691 | 0.0091691 | 0.0 | 3.10 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.04 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.19 Other | | 0.04383 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2614502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2614502 -235.1984 -235.1984 -51.894186 -40.878356 -41.376723 -73.427479 -235.1984 0 2614600 -235.19845 -235.19845 2.5459221 4.2388136 4.1438086 -0.74485592 -235.19845 0 2614700 -235.19846 -235.19846 -2.6355133 -1.9696765 -1.9973864 -3.9394769 -235.19846 0 2614800 -235.19848 -235.19848 2.3383505 2.810632 2.7521938 1.4522258 -235.19848 0 2614900 -235.19848 -235.19848 -0.12440877 -0.14799961 -0.097297142 -0.12792955 -235.19848 0 2615000 -235.19848 -235.19848 -0.051147082 -0.04163491 -0.076428165 -0.035378172 -235.19848 0 2615100 -235.19848 -235.19848 -0.012239772 -0.039960483 0.015652974 -0.012411808 -235.19848 0 2615200 -235.19848 -235.19848 -0.026102282 -0.051301008 -0.013601278 -0.013404558 -235.19848 0 2615300 -235.19848 -235.19848 0.02854762 0.0049162889 0.039233429 0.041493144 -235.19848 0 2615400 -235.19848 -235.19848 0.0041959684 0.0075347296 0.0046641207 0.00038905487 -235.19848 0 2615500 -235.19848 -235.19848 0.00055199278 0.00055899946 0.00099486278 0.00010211612 -235.19848 0 2615590 -235.19848 -235.19848 1.6199798e-05 5.0648002e-05 9.3225249e-06 -1.1371133e-05 -235.19848 0 Loop time of 0.575125 on 1 procs for 1088 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.198397379 -235.198477307 -235.198477307 Force two-norm initial, final = 0.202207 1.0347e-06 Force max component initial, final = 0.157815 3.5854e-07 Final line search alpha, max atom move = 0.5 1.7927e-07 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31872 | 0.31872 | 0.31872 | 0.0 | 55.42 Neigh | 0.11488 | 0.11488 | 0.11488 | 0.0 | 19.97 Comm | 0.023639 | 0.023639 | 0.023639 | 0.0 | 4.11 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.16 Other | | 0.1168 | | | 20.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5833 ave 5833 max 5833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5833 Ave neighs/atom = 50.2845 Neighbor list builds = 456 Dangerous builds = 419 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2615590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2615590 -235.19721 -235.19721 -106.29016 -85.638775 -86.019213 -147.21249 -235.19721 0 2615600 -235.19727 -235.19727 -10.502108 -17.658755 -17.356028 3.5084601 -235.19727 0 2615700 -235.19742 -235.19742 3.4441573 7.4641525 7.282579 -4.4142596 -235.19742 0 2615800 -235.19747 -235.19747 -5.7167832 -5.2938798 -5.2981037 -6.558366 -235.19747 0 2615900 -235.19748 -235.19748 -1.6405855 -3.5461702 -3.464071 2.0884847 -235.19748 0 2616000 -235.19752 -235.19752 0.92155032 0.87195955 0.72294677 1.1697446 -235.19752 0 2616100 -235.19753 -235.19753 -0.31180495 -0.82492961 -0.22065596 0.11017072 -235.19753 0 2616200 -235.19753 -235.19753 0.0028856222 0.16586688 -0.22878359 0.071573579 -235.19753 0 2616300 -235.19753 -235.19753 0.009947372 0.0093786787 0.01336619 0.0070972477 -235.19753 0 2616400 -235.19753 -235.19753 0.010465451 0.0086244277 0.01570299 0.0070689356 -235.19753 0 2616500 -235.19753 -235.19753 0.00071227634 0.00044117487 -0.00018030619 0.0018759603 -235.19753 0 2616518 -235.19753 -235.19753 0.00069775257 0.0023785995 0.00012622653 -0.00041156837 -235.19753 0 Loop time of 0.439116 on 1 procs for 928 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 = -235.197205335 -235.19752635 -235.19752635 Force two-norm initial, final = 0.411664 1.14114e-05 Force max component initial, final = 0.316379 5.11126e-06 Final line search alpha, max atom move = 1 5.11126e-06 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21008 | 0.21008 | 0.21008 | 0.0 | 47.84 Neigh | 0.15372 | 0.15372 | 0.15372 | 0.0 | 35.01 Comm | 0.027631 | 0.027631 | 0.027631 | 0.0 | 6.29 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.04 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.18 Other | | 0.04675 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 742 Dangerous builds = 695 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2616518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2616518 -235.19517 -235.19517 -161.5716 -132.7038 -130.60297 -221.40802 -235.19517 0 2616600 -235.19562 -235.19562 -4.8040989 -14.525813 -14.22142 14.334937 -235.19562 0 2616700 -235.19577 -235.19577 2.9552586 5.7873304 5.6841496 -2.6057042 -235.19577 0 2616800 -235.19582 -235.19582 -4.7493735 -3.9823208 -3.9943383 -6.2714615 -235.19582 0 2616900 -235.19589 -235.19589 13.848451 13.754499 13.715601 14.075251 -235.19589 0 2617000 -235.19593 -235.19593 -2.8144048 -2.1422729 -3.4949404 -2.806001 -235.19593 0 2617100 -235.19593 -235.19593 -0.17465308 -0.0007338336 -0.51234934 -0.010876079 -235.19593 0 2617200 -235.19593 -235.19593 0.9020577 0.3477996 1.2958312 1.0625423 -235.19593 0 2617300 -235.19593 -235.19593 0.0079802354 0.016859195 0.01472075 -0.007639238 -235.19593 0 2617377 -235.19593 -235.19593 -0.001970985 -0.0076660779 0.0071829497 -0.0054298269 -235.19593 0 Loop time of 0.462589 on 1 procs for 859 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 = -235.195173237 -235.19593161 -235.19593161 Force two-norm initial, final = 0.624043 2.64851e-05 Force max component initial, final = 0.47577 1.647e-05 Final line search alpha, max atom move = 1 1.647e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21644 | 0.21644 | 0.21644 | 0.0 | 46.79 Neigh | 0.16989 | 0.16989 | 0.16989 | 0.0 | 36.73 Comm | 0.029325 | 0.029325 | 0.029325 | 0.0 | 6.34 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.15 Other | | 0.04612 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 815 Dangerous builds = 779 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2617377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2617377 -235.19276 -235.19276 -197.74969 -158.85518 -162.7175 -271.67639 -235.19276 0 2617400 -235.19309 -235.19309 20.100721 8.5536335 8.8051925 42.943337 -235.19309 0 2617500 -235.19361 -235.19361 -20.133386 -25.671569 -25.479324 -9.2492653 -235.19361 0 2617600 -235.19375 -235.19375 -6.6548493 -3.0105218 -3.126606 -13.82742 -235.19375 0 2617700 -235.1938 -235.1938 7.0263067 5.6222283 5.6627108 9.793981 -235.1938 0 2617800 -235.19383 -235.19383 -5.9886529 -7.4824515 -7.4187553 -3.0647519 -235.19383 0 2617900 -235.19385 -235.19385 -2.4612649 -0.60825444 -0.67686273 -6.0986776 -235.19385 0 2618000 -235.19387 -235.19387 3.1014797 1.7681405 1.8155663 5.7207323 -235.19387 0 2618100 -235.19392 -235.19392 0.6263343 -0.98512846 -0.91694645 3.7810778 -235.19392 0 2618200 -235.19397 -235.19397 -14.933368 -16.31521 -14.915868 -13.569024 -235.19397 0 2618300 -235.19397 -235.19397 0.33060728 0.043641972 0.51887518 0.42930468 -235.19397 0 2618400 -235.19397 -235.19397 0.026567067 0.14627371 -0.023722632 -0.042849877 -235.19397 0 2618500 -235.19398 -235.19398 -0.0037994445 -0.0072144255 0.0014016997 -0.0055856078 -235.19398 0 2618600 -235.19398 -235.19398 0.00035914706 0.00015130078 -0.0010136667 0.0019398071 -235.19398 0 2618700 -235.19398 -235.19398 0.0026590693 0.0033782627 0.0029189566 0.0016799888 -235.19398 0 2618800 -235.19398 -235.19398 0.00018772835 -0.0029998719 -0.00020755397 0.0037706109 -235.19398 0 2618839 -235.19398 -235.19398 0.00037370416 0.00045909998 0.00050672902 0.00015528349 -235.19398 0 Loop time of 1.01064 on 1 procs for 1462 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192759816 -235.193975032 -235.193975032 Force two-norm initial, final = 0.763991 1.84839e-06 Force max component initial, final = 0.583664 1.0884e-06 Final line search alpha, max atom move = 1 1.0884e-06 Iterations, force evaluations = 1462 2924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44048 | 0.44048 | 0.44048 | 0.0 | 43.58 Neigh | 0.38633 | 0.38633 | 0.38633 | 0.0 | 38.23 Comm | 0.06478 | 0.06478 | 0.06478 | 0.0 | 6.41 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.03 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.12 Other | | 0.1175 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 1424 Dangerous builds = 1351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2618839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2618839 -235.19376 -235.19376 -258.55022 -204.97192 -182.39089 -388.28784 -235.19376 0 2618900 -235.1976 -235.1976 -8.3858037 -18.751664 -1.6765797 -4.7291673 -235.1976 0 2619000 -235.1977 -235.1977 2.371507 3.8378388 3.5709062 -0.29422412 -235.1977 0 2619100 -235.19771 -235.19771 -4.1716131 -3.5009293 -3.6245209 -5.3893892 -235.19771 0 2619200 -235.19783 -235.19783 9.241181 8.0052145 8.1008545 11.617474 -235.19783 0 2619300 -235.1979 -235.1979 -4.320253 -6.2963365 -5.9914884 -0.67293407 -235.1979 0 2619400 -235.19793 -235.19793 3.4900208 1.6633164 4.7636399 4.043106 -235.19793 0 2619500 -235.19793 -235.19793 1.1579793 1.2582261 1.3155099 0.90020203 -235.19793 0 2619600 -235.19793 -235.19793 0.012486228 0.07382034 0.040865 -0.077226657 -235.19793 0 2619700 -235.19793 -235.19793 0.0054606016 0.012148394 -0.0083540817 0.012587492 -235.19793 0 2619800 -235.19793 -235.19793 0.00039599789 -0.0010431782 0.0013059724 0.00092519946 -235.19793 0 2619900 -235.19793 -235.19793 6.6384545e-06 -0.00070066538 0.00072636921 -5.7884632e-06 -235.19793 0 2619910 -235.19793 -235.19793 -1.53047e-06 -5.2108032e-06 -1.7233946e-06 2.3427877e-06 -235.19793 0 Loop time of 0.680836 on 1 procs for 1071 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193757663 -235.197929062 -235.197929062 Force two-norm initial, final = 1.02759 1.48327e-07 Force max component initial, final = 0.83396 3.10018e-08 Final line search alpha, max atom move = 0.5 1.55009e-08 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27577 | 0.27577 | 0.27577 | 0.0 | 40.51 Neigh | 0.25904 | 0.25904 | 0.25904 | 0.0 | 38.05 Comm | 0.038558 | 0.038558 | 0.038558 | 0.0 | 5.66 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.13 Other | | 0.1064 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 824 Dangerous builds = 715 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2619910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2619910 -235.21276 -235.21276 -274.52797 -194.90579 -184.62437 -444.05375 -235.21276 0 2620000 -235.21818 -235.21818 4.2688131 6.8163444 6.2651297 -0.27503483 -235.21818 0 2620100 -235.21822 -235.21822 -7.1912298 -6.2615252 -6.4023268 -8.9098375 -235.21822 0 2620200 -235.21825 -235.21825 -2.674064 -5.9689947 -5.4327112 3.379514 -235.21825 0 2620300 -235.21828 -235.21828 2.5513091 4.4531499 4.1420034 -0.9412261 -235.21828 0 2620400 -235.2183 -235.2183 -5.4373678 -4.6776582 -4.7932734 -6.8411719 -235.2183 0 2620500 -235.21832 -235.21832 -2.0106184 -4.5624526 -4.1458573 2.6764548 -235.21832 0 2620600 -235.21834 -235.21834 2.3838321 3.9572554 3.699016 -0.50477522 -235.21834 0 2620700 -235.21836 -235.21836 -4.4984136 -3.801266 -3.9080719 -5.7859028 -235.21836 0 2620800 -235.21837 -235.21837 -1.8793354 -4.089273 -3.7282704 2.1795371 -235.21837 0 2620900 -235.21838 -235.21838 2.3977852 3.6487541 3.4428025 0.10179904 -235.21838 0 2621000 -235.21839 -235.21839 -3.7743611 -3.1316805 -3.2305782 -4.9608244 -235.21839 0 2621100 -235.2184 -235.2184 -1.6732701 -3.6370201 -3.3162123 1.9334219 -235.2184 0 2621200 -235.21841 -235.21841 2.4718244 3.4917657 3.3230043 0.60070315 -235.21841 0 2621300 -235.21842 -235.21842 -3.0983207 -2.4747313 -2.5715175 -4.2487134 -235.21842 0 2621400 -235.21843 -235.21843 -1.4522486 -3.2075073 -2.9206196 1.7713812 -235.21843 0 2621500 -235.21844 -235.21844 2.6908039 3.5278347 3.3883166 1.1562605 -235.21844 0 2621600 -235.21845 -235.21845 -2.8209234 -2.1244112 -2.2334795 -4.1048794 -235.21845 0 2621700 -235.21855 -235.21855 -10.576901 -10.494114 -10.481324 -10.755263 -235.21855 0 2621800 -235.2186 -235.2186 -1.9299783 -0.99761311 -0.62501174 -4.1673101 -235.2186 0 2621900 -235.21862 -235.21862 -0.23120384 -0.23663827 -0.18511535 -0.27185792 -235.21862 0 2622000 -235.21862 -235.21862 0.24304634 0.11720807 -0.10816715 0.72009811 -235.21862 0 2622100 -235.21862 -235.21862 0.017541946 0.0057286937 0.026024227 0.020872917 -235.21862 0 2622200 -235.21862 -235.21862 0.0014397377 0.0013899399 0.00097079268 0.0019584806 -235.21862 0 2622300 -235.21862 -235.21862 0.0010865702 0.0012704502 0.0020275256 -3.8265271e-05 -235.21862 0 2622309 -235.21862 -235.21862 -0.003256938 -0.011705568 -0.00095652576 0.0028912799 -235.21862 0 Loop time of 1.55436 on 1 procs for 2399 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.21276099 -235.218616198 -235.218616198 Force two-norm initial, final = 1.12313 2.65889e-05 Force max component initial, final = 0.95332 2.51192e-05 Final line search alpha, max atom move = 1 2.51192e-05 Iterations, force evaluations = 2399 4798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61314 | 0.61314 | 0.61314 | 0.0 | 39.45 Neigh | 0.66884 | 0.66884 | 0.66884 | 0.0 | 43.03 Comm | 0.12273 | 0.12273 | 0.12273 | 0.0 | 7.90 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.03 Modify | 0.0020726 | 0.0020726 | 0.0020726 | 0.0 | 0.13 Other | | 0.1472 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 3088 Dangerous builds = 2763 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2622309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2622309 -235.24552 -235.24552 -221.70094 -129.27045 -163.70289 -372.12948 -235.24552 0 2622400 -235.24871 -235.24871 -2.1748581 -5.6057276 -5.5036222 4.5847755 -235.24871 0 2622500 -235.24874 -235.24874 1.988802 3.5169549 3.4710316 -1.0215804 -235.24874 0 2622600 -235.24875 -235.24875 -4.366761 -3.7119636 -3.7287542 -5.6595651 -235.24875 0 2622700 -235.24883 -235.24883 -1.0001111 -2.6025537 -2.5567097 2.1589302 -235.24883 0 2622800 -235.24892 -235.24892 0.52483983 3.3669817 -2.3679117 0.57544952 -235.24892 0 2622900 -235.24893 -235.24893 -2.1081679 -1.4757787 -1.441397 -3.407328 -235.24893 0 2623000 -235.24893 -235.24893 -0.0092464286 -0.021427409 -0.049808784 0.043496907 -235.24893 0 2623100 -235.24893 -235.24893 -0.0092777135 -0.012541101 -0.0098789259 -0.0054131137 -235.24893 0 2623200 -235.24893 -235.24893 -0.00094304641 -0.00025121088 -0.0019845439 -0.00059338442 -235.24893 0 2623300 -235.24893 -235.24893 -2.0081624e-06 0.0002385049 -0.00054992508 0.0003053957 -235.24893 0 2623373 -235.24893 -235.24893 7.2378133e-07 -2.7796388e-05 -2.2201558e-05 5.216929e-05 -235.24893 0 Loop time of 0.628625 on 1 procs for 1064 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.245520601 -235.248932669 -235.248932669 Force two-norm initial, final = 0.922658 1.398e-07 Force max component initial, final = 0.798527 1.11965e-07 Final line search alpha, max atom move = 1 1.11965e-07 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29913 | 0.29913 | 0.29913 | 0.0 | 47.58 Neigh | 0.238 | 0.238 | 0.238 | 0.0 | 37.86 Comm | 0.031981 | 0.031981 | 0.031981 | 0.0 | 5.09 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.15 Other | | 0.05842 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 783 Dangerous builds = 717 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2623373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2623373 -235.27587 -235.27587 -190.21104 -107.07478 -153.33505 -310.22328 -235.27587 0 2623400 -235.27767 -235.27767 -11.42402 -12.243445 -13.648034 -8.3805804 -235.27767 0 2623500 -235.27774 -235.27774 -8.6540583 -11.083925 -11.415196 -3.4630543 -235.27774 0 2623600 -235.27779 -235.27779 -4.6590128 -2.0648162 -1.7365959 -10.175626 -235.27779 0 2623700 -235.27782 -235.27782 4.1843822 2.347057 2.1173419 8.0887478 -235.27782 0 2623800 -235.27784 -235.27784 -5.0622337 -6.1582136 -6.3123009 -2.7161865 -235.27784 0 2623900 -235.27785 -235.27785 -2.1676567 -0.58273586 -0.37880061 -5.5414338 -235.27785 0 2624000 -235.27787 -235.27787 2.916257 1.7240969 1.5738951 5.4507789 -235.27787 0 2624100 -235.27788 -235.27788 -3.6106285 -4.4612638 -4.5809558 -1.789666 -235.27788 0 2624200 -235.27789 -235.27789 -1.3415009 -0.07807908 0.086197508 -4.0326213 -235.27789 0 2624300 -235.27789 -235.27789 2.6171048 1.6562872 1.5349781 4.6600492 -235.27789 0 2624400 -235.2779 -235.2779 -2.4670009 -3.1785401 -3.2779315 -0.94453108 -235.2779 0 2624500 -235.27799 -235.27799 -6.9441546 -12.804496 -13.593861 5.5658923 -235.27799 0 2624600 -235.27801 -235.27801 2.2739687 1.6089713 2.7556235 2.4573114 -235.27801 0 2624700 -235.27801 -235.27801 2.3586238 2.5700299 3.0245531 1.4812883 -235.27801 0 2624800 -235.27801 -235.27801 -0.19632528 -0.27507337 -0.10895373 -0.20494874 -235.27801 0 2624900 -235.27801 -235.27801 0.05847633 0.051147718 0.08069226 0.043589013 -235.27801 0 2625000 -235.27801 -235.27801 0.001662544 0.013945872 0.0049896671 -0.013947908 -235.27801 0 2625042 -235.27801 -235.27801 0.00066227514 0.0028921457 0.00049140192 -0.0013967222 -235.27801 0 Loop time of 0.924248 on 1 procs for 1669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.275870271 -235.278013623 -235.278013623 Force two-norm initial, final = 0.782133 1.0011e-05 Force max component initial, final = 0.665446 6.2002e-06 Final line search alpha, max atom move = 1 6.2002e-06 Iterations, force evaluations = 1669 3337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38575 | 0.38575 | 0.38575 | 0.0 | 41.74 Neigh | 0.38736 | 0.38736 | 0.38736 | 0.0 | 41.91 Comm | 0.062834 | 0.062834 | 0.062834 | 0.0 | 6.80 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.03 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.15 Other | | 0.08669 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2018 Dangerous builds = 1867 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2625042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2625042 -235.2986 -235.2986 -167.34153 -92.786074 -141.45395 -267.78458 -235.2986 0 2625100 -235.29998 -235.29998 -7.2839153 -4.6524191 -7.7367345 -9.4625923 -235.29998 0 2625200 -235.30007 -235.30007 -4.5807526 -5.4857065 -5.786104 -2.4704474 -235.30007 0 2625300 -235.30008 -235.30008 -1.8455037 -0.51574729 -0.13263791 -4.8881258 -235.30008 0 2625400 -235.30015 -235.30015 -2.5561133 -12.297899 -15.243353 19.872912 -235.30015 0 2625500 -235.3002 -235.3002 -1.0031542 -1.580436 -1.7630725 0.33404591 -235.3002 0 2625600 -235.30022 -235.30022 0.67382083 0.81639505 0.13078221 1.0742852 -235.30022 0 2625700 -235.30022 -235.30022 -0.066183745 -0.06311442 -0.082188259 -0.053248557 -235.30022 0 2625800 -235.30022 -235.30022 0.016120498 0.027533097 0.014864262 0.0059641345 -235.30022 0 2625900 -235.30022 -235.30022 0.0075078516 0.0079020166 0.012287258 0.0023342802 -235.30022 0 2625995 -235.30022 -235.30022 -0.0015686142 -0.0024926755 -0.0017968942 -0.000416273 -235.30022 0 Loop time of 0.5711 on 1 procs for 953 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.298595767 -235.300222562 -235.300222562 Force two-norm initial, final = 0.683028 7.19748e-06 Force max component initial, final = 0.574233 5.34228e-06 Final line search alpha, max atom move = 1 5.34228e-06 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29591 | 0.29591 | 0.29591 | 0.0 | 51.81 Neigh | 0.18895 | 0.18895 | 0.18895 | 0.0 | 33.09 Comm | 0.027858 | 0.027858 | 0.027858 | 0.0 | 4.88 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.16 Other | | 0.05733 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 670 Dangerous builds = 567 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2625995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2625995 -235.31406 -235.31406 -167.77551 -89.875302 -139.45072 -274.0005 -235.31406 0 2626000 -235.3143 -235.3143 2.1904257 -10.623642 -8.0792721 25.274191 -235.3143 0 2626100 -235.31674 -235.31674 -3.4453891 -5.4786355 -6.6920378 1.8345062 -235.31674 0 2626200 -235.31675 -235.31675 2.6749049 3.1751572 3.5357929 1.3137645 -235.31675 0 2626300 -235.31676 -235.31676 -2.5222704 -1.9792127 -1.6569951 -3.9306035 -235.31676 0 2626400 -235.31686 -235.31686 9.4001981 8.6825352 8.3926105 11.125448 -235.31686 0 2626500 -235.31689 -235.31689 -0.19369935 -0.15454119 -0.28572941 -0.14082746 -235.31689 0 2626600 -235.31689 -235.31689 -0.071739328 0.074897449 0.23231785 -0.52243329 -235.31689 0 2626700 -235.31689 -235.31689 -0.045308913 -0.1208299 -0.1482604 0.13316356 -235.31689 0 2626800 -235.31689 -235.31689 -0.010512736 -0.0029155265 -0.018260424 -0.010362257 -235.31689 0 2626900 -235.31689 -235.31689 -0.0037760967 -0.008829674 -0.0021983003 -0.0003003158 -235.31689 0 2626950 -235.31689 -235.31689 -0.0066109095 -0.00959419 -0.011045469 0.00080693065 -235.31689 0 Loop time of 0.48199 on 1 procs for 955 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.314059276 -235.316885919 -235.316885919 Force two-norm initial, final = 0.691605 3.19951e-05 Force max component initial, final = 0.58739 2.36734e-05 Final line search alpha, max atom move = 1 2.36734e-05 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25703 | 0.25703 | 0.25703 | 0.0 | 53.33 Neigh | 0.14682 | 0.14682 | 0.14682 | 0.0 | 30.46 Comm | 0.027017 | 0.027017 | 0.027017 | 0.0 | 5.61 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.17 Other | | 0.05017 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 661 Dangerous builds = 574 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2626950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2626950 -235.33269 -235.33269 -193.78203 -90.854139 -151.30897 -339.18297 -235.33269 0 2627000 -235.33682 -235.33682 -21.481082 -11.132407 -1.3418309 -51.969008 -235.33682 0 2627100 -235.338 -235.338 22.162885 13.804926 5.5654345 47.118295 -235.338 0 2627200 -235.33865 -235.33865 -29.502113 -33.859534 -39.418058 -15.228747 -235.33865 0 2627300 -235.33903 -235.33903 -10.008324 -5.5978562 -1.0182076 -23.408908 -235.33903 0 2627400 -235.33928 -235.33928 10.645817 6.5300594 2.2056079 23.201784 -235.33928 0 2627500 -235.33946 -235.33946 -16.295505 -18.670686 -21.812698 -8.4031309 -235.33946 0 2627600 -235.33959 -235.33959 -5.8677197 -3.2880312 -0.45644598 -13.858682 -235.33959 0 2627700 -235.33969 -235.33969 6.7337085 4.051346 1.1110554 15.038724 -235.33969 0 2627800 -235.33977 -235.33977 -11.265099 -12.890154 -15.082538 -5.8226045 -235.33977 0 2627900 -235.33983 -235.33983 -4.1467402 -2.3152675 -0.25389003 -9.871063 -235.33983 0 2628000 -235.33989 -235.33989 5.0052236 2.9876059 0.72714487 11.30092 -235.33989 0 2628100 -235.33993 -235.33993 -8.7509958 -10.007285 -11.722168 -4.5235342 -235.33993 0 2628200 -235.33997 -235.33997 -3.2625911 -1.8173648 -0.16773413 -7.8026744 -235.33997 0 2628300 -235.34001 -235.34001 4.0349705 2.3912126 0.52439037 9.1893085 -235.34001 0 2628400 -235.34004 -235.34004 -7.2585463 -8.2963566 -9.723337 -3.7559452 -235.34004 0 2628500 -235.34007 -235.34007 -2.7220184 -1.513815 -0.12272651 -6.5295136 -235.34007 0 2628600 -235.34009 -235.34009 3.5727609 2.2112967 0.65745223 7.8495337 -235.34009 0 2628700 -235.34012 -235.34012 -6.1101725 -6.9639658 -8.1470786 -3.219473 -235.34012 0 2628800 -235.34014 -235.34014 -2.5463844 -1.4307815 -0.13827685 -6.0700947 -235.34014 0 2628900 -235.34016 -235.34016 3.3652778 2.2868299 1.0603847 6.7486187 -235.34016 0 2629000 -235.34017 -235.34017 -5.2432703 -5.9469514 -6.9307413 -2.8521182 -235.34017 0 2629100 -235.34019 -235.34019 -2.3386956 -1.2968008 -0.082813339 -5.6364728 -235.34019 0 2629200 -235.34021 -235.34021 3.1296594 2.2328038 1.2157673 5.9404072 -235.34021 0 2629300 -235.34022 -235.34022 -4.6180628 -5.2152407 -6.056596 -2.5823517 -235.34022 0 2629400 -235.34023 -235.34023 -2.0800888 -1.1163981 0.012797324 -5.1366657 -235.34023 0 2629500 -235.34025 -235.34025 2.8621218 2.0483845 1.1225205 5.4154605 -235.34025 0 2629600 -235.34026 -235.34026 -4.1570948 -4.69806 -5.4611415 -2.3120829 -235.34026 0 2629700 -235.34027 -235.34027 -1.7621991 -0.88513568 0.14868691 -4.5501486 -235.34027 0 2629800 -235.34028 -235.34028 2.7707767 2.0289796 1.1862574 5.0970931 -235.34028 0 2629900 -235.34029 -235.34029 -3.6451798 -4.1646261 -4.8901459 -1.8807676 -235.34029 0 2630000 -235.3403 -235.3403 -1.512493 -0.69419966 0.27569766 -4.1189769 -235.3403 0 2630100 -235.34031 -235.34031 2.7648432 2.0992206 1.3478337 4.8474753 -235.34031 0 2630200 -235.34032 -235.34032 -3.2160256 -3.7145535 -4.4049662 -1.5285572 -235.34032 0 2630300 -235.34033 -235.34033 -1.3024452 -0.52528032 0.40084535 -3.7829007 -235.34033 0 2630400 -235.34033 -235.34033 2.6461121 2.0212215 1.315376 4.6017388 -235.34033 0 2630500 -235.34034 -235.34034 -2.797958 -3.28796 -3.9588199 -1.147094 -235.34034 0 2630600 -235.34035 -235.34035 -1.114997 -0.3504774 0.56630414 -3.5608178 -235.34035 0 2630700 -235.34036 -235.34036 2.4458779 1.8426811 1.1572352 4.3377175 -235.34036 0 2630800 -235.34036 -235.34036 -2.4610354 -2.9092096 -3.5213297 -0.95256677 -235.34036 0 2630900 -235.34037 -235.34037 -0.86622063 -0.027797903 0.98818884 -3.5590528 -235.34037 0 2631000 -235.34038 -235.34038 3.6519364 2.9196482 2.101709 5.9344519 -235.34038 0 2631100 -235.34056 -235.34056 0.4911478 0.47479412 0.41343037 0.58521891 -235.34056 0 2631200 -235.34056 -235.34056 1.2756968 1.5934526 0.68320407 1.5504337 -235.34056 0 2631300 -235.34056 -235.34056 -0.39562555 -0.96586937 -0.074217796 -0.1467895 -235.34056 0 2631400 -235.34056 -235.34056 0.00030250872 0.0074544826 -0.01135709 0.0048101335 -235.34056 0 2631437 -235.34056 -235.34056 -0.0036283888 -0.0075317599 -0.0016867153 -0.0016666911 -235.34056 0 Loop time of 3.45323 on 1 procs for 4487 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.332685635 -235.340562288 -235.340562288 Force two-norm initial, final = 0.829078 1.958e-05 Force max component initial, final = 0.726823 1.61206e-05 Final line search alpha, max atom move = 1 1.61206e-05 Iterations, force evaluations = 4487 8974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3208 | 1.3208 | 1.3208 | 0.0 | 38.25 Neigh | 1.6185 | 1.6185 | 1.6185 | 0.0 | 46.87 Comm | 0.2194 | 0.2194 | 0.2194 | 0.0 | 6.35 Output | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.02 Modify | 0.0039444 | 0.0039444 | 0.0039444 | 0.0 | 0.11 Other | | 0.2898 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 6836 Dangerous builds = 6140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2631437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2631437 -235.36906 -235.36906 -156.05741 -89.315211 -71.621891 -307.23512 -235.36906 0 2631500 -235.37333 -235.37333 -39.257413 -36.012097 -33.261946 -48.498197 -235.37333 0 2631600 -235.37399 -235.37399 -12.391929 -19.678742 -28.82489 11.327845 -235.37399 0 2631700 -235.37428 -235.37428 7.4524693 9.9102593 13.149064 -0.7019158 -235.37428 0 2631800 -235.37444 -235.37444 -14.741719 -14.231228 -13.868243 -16.125685 -235.37444 0 2631900 -235.37453 -235.37453 -5.4724656 -8.4851004 -12.591548 4.6592519 -235.37453 0 2632000 -235.37459 -235.37459 4.0229217 5.238904 6.9484514 -0.11859035 -235.37459 0 2632100 -235.37464 -235.37464 -7.7569837 -7.2166201 -6.6421907 -9.4121402 -235.37464 0 2632200 -235.37484 -235.37484 -5.1972699 -5.8527106 -6.8835145 -2.8555846 -235.37484 0 2632300 -235.37485 -235.37485 -1.9547832 -1.0842877 0.10164401 -4.8817059 -235.37485 0 2632400 -235.37486 -235.37486 2.7648932 2.1047176 1.2311179 4.9588441 -235.37486 0 2632500 -235.37487 -235.37487 -3.1295059 -3.5825205 -4.2822341 -1.523763 -235.37487 0 2632600 -235.37488 -235.37488 -1.1354823 -0.41678284 0.56829376 -3.5579579 -235.37488 0 2632700 -235.37489 -235.37489 2.3894665 1.8277689 1.0870123 4.2536184 -235.37489 0 2632800 -235.37489 -235.37489 -2.1775499 -2.5572894 -3.1343412 -0.84101898 -235.37489 0 2632900 -235.37501 -235.37501 -2.2374904 -5.7938304 -10.255169 9.3365279 -235.37501 0 2633000 -235.37504 -235.37504 -0.25546214 -0.30665267 -0.33775419 -0.12197957 -235.37504 0 2633100 -235.37504 -235.37504 1.2129256 0.65961549 1.3496377 1.6295235 -235.37504 0 2633200 -235.37504 -235.37504 -0.16662982 -0.12441539 -0.21330299 -0.16217107 -235.37504 0 2633300 -235.37504 -235.37504 -0.03201741 -0.068287962 -0.0037432512 -0.024021016 -235.37504 0 2633400 -235.37504 -235.37504 -0.039925731 -0.052326684 -0.070205322 0.0027548137 -235.37504 0 2633500 -235.37504 -235.37504 -0.013351458 -0.011222999 0.0040610399 -0.032892416 -235.37504 0 2633600 -235.37504 -235.37504 -0.0091228761 0.0044244882 -0.13700697 0.10521385 -235.37504 0 2633700 -235.37504 -235.37504 -0.0057321607 -0.011630283 0.01549829 -0.021064489 -235.37504 0 2633719 -235.37504 -235.37504 0.0015715562 0.0086172939 0.0039731135 -0.0078757387 -235.37504 0 Loop time of 2.14642 on 1 procs for 2282 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.369058981 -235.375042518 -235.375042518 Force two-norm initial, final = 0.716319 2.99594e-05 Force max component initial, final = 0.657914 1.84401e-05 Final line search alpha, max atom move = 1 1.84401e-05 Iterations, force evaluations = 2282 4564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88721 | 0.88721 | 0.88721 | 0.0 | 41.33 Neigh | 0.92258 | 0.92258 | 0.92258 | 0.0 | 42.98 Comm | 0.12948 | 0.12948 | 0.12948 | 0.0 | 6.03 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.02 Modify | 0.0024636 | 0.0024636 | 0.0024636 | 0.0 | 0.11 Other | | 0.2042 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2464 Dangerous builds = 2195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2633719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2633719 -235.40106 -235.40106 -27.258907 -15.443504 34.505526 -100.83874 -235.40106 0 2633800 -235.40178 -235.40178 -2.861948 -1.5895351 -0.36543885 -6.6308702 -235.40178 0 2633900 -235.40179 -235.40179 2.7588309 1.9609431 1.190054 5.1254956 -235.40179 0 2634000 -235.4018 -235.4018 -2.5728363 -3.0527376 -3.5678861 -1.0978854 -235.4018 0 2634100 -235.40183 -235.40183 -0.15688741 -0.0058739568 0.10625177 -0.57104006 -235.40183 0 2634200 -235.40184 -235.40184 0.54870291 0.6477766 0.52051846 0.47781367 -235.40184 0 2634300 -235.40184 -235.40184 0.33170738 0.32538443 0.31493877 0.35479894 -235.40184 0 2634400 -235.40184 -235.40184 -0.0027507858 -0.0043135677 -0.0038264409 -0.0001123489 -235.40184 0 2634425 -235.40184 -235.40184 4.9975171e-05 -0.0017373269 0.0020635935 -0.00017634113 -235.40184 0 Loop time of 0.477371 on 1 procs for 706 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.401064569 -235.401837567 -235.401837567 Force two-norm initial, final = 0.239001 1.06975e-05 Force max component initial, final = 0.215849 4.41583e-06 Final line search alpha, max atom move = 1 4.41583e-06 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19986 | 0.19986 | 0.19986 | 0.0 | 41.87 Neigh | 0.18468 | 0.18468 | 0.18468 | 0.0 | 38.69 Comm | 0.02844 | 0.02844 | 0.02844 | 0.0 | 5.96 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.15 Other | | 0.06353 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 648 Dangerous builds = 571 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2634425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2634425 -235.41191 -235.41191 68.365397 32.615869 92.67666 79.803662 -235.41191 0 2634500 -235.41206 -235.41206 -1.3206113 -2.2163152 -2.8190122 1.0734935 -235.41206 0 2634600 -235.41207 -235.41207 -1.5991876 -0.57218495 -1.1243344 -3.1010433 -235.41207 0 2634700 -235.41207 -235.41207 0.0010376375 0.059484913 -0.053172201 -0.003199799 -235.41207 0 2634800 -235.41207 -235.41207 0.026161617 0.030361665 0.026362911 0.021760277 -235.41207 0 2634900 -235.41207 -235.41207 0.0034172012 0.0059723672 0.003497961 0.00078127536 -235.41207 0 2635000 -235.41207 -235.41207 0.00023699437 0.0001084789 0.00021910446 0.00038339974 -235.41207 0 2635100 -235.41207 -235.41207 4.0107012e-05 0.00035884435 -0.00014081965 -9.7703662e-05 -235.41207 0 2635151 -235.41207 -235.41207 7.2552514e-06 8.1524565e-05 -0.00013363243 7.3873618e-05 -235.41207 0 Loop time of 0.441477 on 1 procs for 726 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.411912823 -235.412069074 -235.412069074 Force two-norm initial, final = 0.271709 4.10439e-07 Force max component initial, final = 0.198369 2.85987e-07 Final line search alpha, max atom move = 1 2.85987e-07 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26174 | 0.26174 | 0.26174 | 0.0 | 59.29 Neigh | 0.032425 | 0.032425 | 0.032425 | 0.0 | 7.34 Comm | 0.015885 | 0.015885 | 0.015885 | 0.0 | 3.60 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.17 Other | | 0.1305 | | | 29.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 134 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2635151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2635151 -235.40778 -235.40778 138.8222 68.185107 119.39802 228.88348 -235.40778 0 2635200 -235.4096 -235.4096 -3.1411496 -4.0982138 -4.2919255 -1.0333094 -235.4096 0 2635300 -235.40971 -235.40971 -2.0731195 0.34152417 0.27066182 -6.8315444 -235.40971 0 2635400 -235.40973 -235.40973 0.2005178 0.071458897 0.23367796 0.29641655 -235.40973 0 2635500 -235.40973 -235.40973 -0.064742632 -0.014973744 -0.0040533737 -0.17520078 -235.40973 0 2635600 -235.40973 -235.40973 -0.061776774 -0.098518113 -0.065792111 -0.021020098 -235.40973 0 2635700 -235.40973 -235.40973 -0.019329831 -0.027911766 -0.010690888 -0.019386838 -235.40973 0 2635800 -235.40973 -235.40973 -0.0011873339 -0.0010369734 -0.001611542 -0.00091348632 -235.40973 0 2635900 -235.40973 -235.40973 -4.8204339e-06 -5.6372647e-06 -2.4907716e-07 -8.5749599e-06 -235.40973 0 2636000 -235.40973 -235.40973 -2.9790131e-08 -1.9171506e-07 -4.4951669e-08 1.4729633e-07 -235.40973 0 2636055 -235.40973 -235.40973 7.1122843e-10 -1.067861e-09 -1.0724493e-09 4.2739956e-09 -235.40973 0 Loop time of 0.366445 on 1 procs for 904 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 = -235.407784249 -235.409730922 -235.409730922 Force two-norm initial, final = 0.578979 9.83946e-12 Force max component initial, final = 0.489979 9.14843e-12 Final line search alpha, max atom move = 1 9.14843e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24901 | 0.24901 | 0.24901 | 0.0 | 67.95 Neigh | 0.038791 | 0.038791 | 0.038791 | 0.0 | 10.59 Comm | 0.019502 | 0.019502 | 0.019502 | 0.0 | 5.32 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.05 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.27 Other | | 0.05798 | | | 15.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 152 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2636055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2636055 -235.40039 -235.40039 173.60108 91.364202 128.86538 300.57365 -235.40039 0 2636100 -235.40355 -235.40355 2.3200508 3.5193774 -1.5239522 4.9647272 -235.40355 0 2636200 -235.40366 -235.40366 -2.6468642 -5.8706574 -6.1441691 4.074234 -235.40366 0 2636300 -235.40369 -235.40369 -2.2854431 -2.9102123 -2.9507346 -0.99538234 -235.40369 0 2636400 -235.4037 -235.4037 0.32141643 0.33813042 0.2525236 0.37359526 -235.4037 0 2636500 -235.4037 -235.4037 0.025421819 -0.10270777 0.093403329 0.085569899 -235.4037 0 2636600 -235.4037 -235.4037 -0.003626808 0.0033972886 -0.014398001 0.000120288 -235.4037 0 2636661 -235.4037 -235.4037 0.0084525764 -0.0014274473 0.0010048894 0.025780287 -235.4037 0 Loop time of 0.47994 on 1 procs for 606 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.400390666 -235.403702536 -235.403702536 Force two-norm initial, final = 0.73774 5.76205e-05 Force max component initial, final = 0.64362 5.51946e-05 Final line search alpha, max atom move = 1 5.51946e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20967 | 0.20967 | 0.20967 | 0.0 | 43.69 Neigh | 0.16637 | 0.16637 | 0.16637 | 0.0 | 34.66 Comm | 0.034424 | 0.034424 | 0.034424 | 0.0 | 7.17 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.14 Other | | 0.06866 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 338 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2636661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2636661 -235.39232 -235.39232 147.58587 67.242538 122.79567 252.71939 -235.39232 0 2636700 -235.39396 -235.39396 7.2377271 3.2621358 2.7307587 15.720287 -235.39396 0 2636800 -235.39402 -235.39402 -8.665697 -10.79833 -10.653634 -4.5451276 -235.39402 0 2636900 -235.39406 -235.39406 -3.7806542 -1.3047537 -1.3785866 -8.6586222 -235.39406 0 2637000 -235.39409 -235.39409 4.0052615 2.3580021 2.4058133 7.2519693 -235.39409 0 2637100 -235.39411 -235.39411 -5.1282286 -6.311715 -6.2279482 -2.8450226 -235.39411 0 2637200 -235.39412 -235.39412 -2.1043948 -0.42703448 -0.48139704 -5.4047529 -235.39412 0 2637300 -235.39414 -235.39414 2.7407013 1.4937933 1.5311242 5.1971864 -235.39414 0 2637400 -235.39415 -235.39415 -3.3868668 -4.2512432 -4.1920947 -1.7172626 -235.39415 0 2637500 -235.39416 -235.39416 -1.2060923 0.13831228 0.090882696 -3.8474719 -235.39416 0 2637600 -235.39416 -235.39416 2.3778537 1.4089353 1.4361382 4.2884877 -235.39416 0 2637700 -235.39417 -235.39417 -2.2811947 -2.8751102 -2.8345693 -1.1339045 -235.39417 0 2637800 -235.39424 -235.39424 -0.48771737 -0.48914684 -0.48626898 -0.48773627 -235.39424 0 2637900 -235.39426 -235.39426 0.42947456 -0.23681484 1.1116252 0.41361332 -235.39426 0 2638000 -235.39426 -235.39426 -2.6311776 -1.9035558 -3.6427686 -2.3472084 -235.39426 0 2638100 -235.39426 -235.39426 0.021266457 0.097932191 -0.077243451 0.04311063 -235.39426 0 2638200 -235.39426 -235.39426 -0.00017264387 -0.00078185815 -0.0013357526 0.0015996791 -235.39426 0 2638229 -235.39426 -235.39426 -0.02429599 -0.03177498 -0.013149154 -0.027963835 -235.39426 0 Loop time of 1.39622 on 1 procs for 1568 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.392315708 -235.394257856 -235.394257856 Force two-norm initial, final = 0.626623 9.51567e-05 Force max component initial, final = 0.541328 6.80987e-05 Final line search alpha, max atom move = 1 6.80987e-05 Iterations, force evaluations = 1568 3135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56963 | 0.56963 | 0.56963 | 0.0 | 40.80 Neigh | 0.59465 | 0.59465 | 0.59465 | 0.0 | 42.59 Comm | 0.10668 | 0.10668 | 0.10668 | 0.0 | 7.64 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.02 Modify | 0.0017126 | 0.0017126 | 0.0017126 | 0.0 | 0.12 Other | | 0.1232 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1906 Dangerous builds = 1715 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2638229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2638229 -235.37619 -235.37619 103.39434 20.308232 104.73284 185.14195 -235.37619 0 2638300 -235.37693 -235.37693 -13.283218 -16.986622 -16.090877 -6.7721537 -235.37693 0 2638400 -235.37699 -235.37699 -3.9097063 -1.0074082 -1.5507507 -9.1709599 -235.37699 0 2638500 -235.37702 -235.37702 3.8932384 1.9241938 2.2901734 7.4653478 -235.37702 0 2638600 -235.37708 -235.37708 -1.7859247 3.8574591 2.7455507 -11.960784 -235.37708 0 2638700 -235.37713 -235.37713 -4.2833417 -5.8446653 -4.1801516 -2.8252083 -235.37713 0 2638800 -235.37714 -235.37714 0.18863091 0.15292527 0.30025166 0.1127158 -235.37714 0 2638900 -235.37714 -235.37714 -0.031704958 0.25581336 -0.13445097 -0.21647727 -235.37714 0 2639000 -235.37714 -235.37714 0.010947252 0.0095726331 0.016148396 0.0071207276 -235.37714 0 2639100 -235.37714 -235.37714 0.0053508835 0.0058919774 0.0026017695 0.0075589036 -235.37714 0 2639200 -235.37714 -235.37714 0.00118306 0.0012629374 0.0028638649 -0.0005776222 -235.37714 0 2639300 -235.37714 -235.37714 5.4350472e-05 -0.00048455931 -0.0013367862 0.001984397 -235.37714 0 2639343 -235.37714 -235.37714 0.0033597403 0.0035908246 0.0031086066 0.0033797898 -235.37714 0 Loop time of 0.653032 on 1 procs for 1114 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.376192826 -235.377138088 -235.377138088 Force two-norm initial, final = 0.462915 1.24967e-05 Force max component initial, final = 0.396683 7.69793e-06 Final line search alpha, max atom move = 1 7.69793e-06 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36097 | 0.36097 | 0.36097 | 0.0 | 55.28 Neigh | 0.15515 | 0.15515 | 0.15515 | 0.0 | 23.76 Comm | 0.05051 | 0.05051 | 0.05051 | 0.0 | 7.73 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.19 Other | | 0.08496 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 667 Dangerous builds = 576 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2639343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2639343 -235.39964 -235.39964 -61.304815 -39.199925 -18.735312 -125.97921 -235.39964 0 2639400 -235.39991 -235.39991 -6.3749171 -15.672769 -13.422029 9.9700462 -235.39991 0 2639500 -235.40003 -235.40003 3.4438439 6.4002336 5.6537997 -1.7225016 -235.40003 0 2639600 -235.40006 -235.40006 -5.0250477 -4.2614402 -4.4050163 -6.4086867 -235.40006 0 2639700 -235.40009 -235.40009 -46.145741 -49.82916 -48.525682 -40.08238 -235.40009 0 2639800 -235.40012 -235.40012 -1.4950661 1.011911 -3.0004841 -2.4966254 -235.40012 0 2639900 -235.40013 -235.40013 -0.1847823 -0.19080648 -0.11587174 -0.24766868 -235.40013 0 2640000 -235.40013 -235.40013 -0.052361958 -0.10327826 -0.060102079 0.0062944665 -235.40013 0 2640100 -235.40013 -235.40013 -0.016452805 0.0085205016 -0.055132035 -0.0027468809 -235.40013 0 2640200 -235.40013 -235.40013 -0.011024587 -0.0096460785 -0.013098948 -0.010328733 -235.40013 0 2640300 -235.40013 -235.40013 -0.0043987425 -0.0054297256 -0.0038470027 -0.0039194991 -235.40013 0 2640400 -235.40013 -235.40013 1.6513058e-05 0.00037032935 -0.00017061654 -0.00015017364 -235.40013 0 2640437 -235.40013 -235.40013 0.00056645845 0.00059055651 0.0007098514 0.00039896744 -235.40013 0 Loop time of 0.65889 on 1 procs for 1094 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.399643289 -235.400126939 -235.400126939 Force two-norm initial, final = 0.289679 2.20228e-06 Force max component initial, final = 0.269973 1.52081e-06 Final line search alpha, max atom move = 1 1.52081e-06 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35673 | 0.35673 | 0.35673 | 0.0 | 54.14 Neigh | 0.17973 | 0.17973 | 0.17973 | 0.0 | 27.28 Comm | 0.034891 | 0.034891 | 0.034891 | 0.0 | 5.30 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.17 Other | | 0.08623 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 652 Dangerous builds = 583 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2640437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2640437 -235.37492 -235.37492 48.467575 -38.079353 68.417755 115.06432 -235.37492 0 2640500 -235.37537 -235.37537 -14.884166 -11.587098 -18.128721 -14.93668 -235.37537 0 2640600 -235.37539 -235.37539 -3.2447317 -2.4873776 -3.2450718 -4.0017457 -235.37539 0 2640700 -235.37539 -235.37539 -0.045642988 -0.073531305 -0.10887166 0.045474 -235.37539 0 2640800 -235.37539 -235.37539 -0.038584419 -0.032083708 -0.045969724 -0.037699825 -235.37539 0 2640900 -235.37539 -235.37539 -0.00085768673 0.0004108806 -0.002859788 -0.00012415275 -235.37539 0 2641000 -235.37539 -235.37539 -0.0024116648 0.00031371361 -0.0044517893 -0.0030969187 -235.37539 0 2641100 -235.37539 -235.37539 -0.0021293641 -0.0020804976 -0.0019266074 -0.0023809872 -235.37539 0 2641200 -235.37539 -235.37539 0.00017215871 0.00061603489 -2.860871e-05 -7.0950046e-05 -235.37539 0 2641300 -235.37539 -235.37539 -8.6435734e-05 -7.6846297e-05 -8.5836233e-05 -9.6624671e-05 -235.37539 0 2641400 -235.37539 -235.37539 1.1361897e-06 -1.7091002e-05 8.0884921e-06 1.2411079e-05 -235.37539 0 2641500 -235.37539 -235.37539 -2.480739e-08 6.4092699e-07 -2.4305799e-07 -4.7229117e-07 -235.37539 0 2641600 -235.37539 -235.37539 -4.7857452e-08 -1.252043e-08 -1.5312297e-07 2.2071041e-08 -235.37539 0 2641700 -235.37539 -235.37539 -4.9256672e-07 5.58087e-07 5.0349357e-08 -2.0861365e-06 -235.37539 0 2641800 -235.37539 -235.37539 -4.2953869e-07 -5.0044667e-07 -4.8497977e-07 -3.0318963e-07 -235.37539 0 2641900 -235.37539 -235.37539 9.8420278e-10 -8.9686141e-12 2.451155e-08 -2.1549973e-08 -235.37539 0 2641920 -235.37539 -235.37539 -2.4153069e-08 -1.8508216e-08 -2.409054e-08 -2.986045e-08 -235.37539 0 Loop time of 0.711175 on 1 procs for 1483 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.374917967 -235.375393578 -235.375393578 Force two-norm initial, final = 0.30213 9.25364e-11 Force max component initial, final = 0.246557 6.39746e-11 Final line search alpha, max atom move = 1 6.39746e-11 Iterations, force evaluations = 1483 2964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51767 | 0.51767 | 0.51767 | 0.0 | 72.79 Neigh | 0.025455 | 0.025455 | 0.025455 | 0.0 | 3.58 Comm | 0.0408 | 0.0408 | 0.0408 | 0.0 | 5.74 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.04 Modify | 0.0015113 | 0.0015113 | 0.0015113 | 0.0 | 0.21 Other | | 0.1254 | | | 17.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 100 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2641920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2641920 -235.3432 -235.3432 27.840546 -53.016548 30.235414 106.30277 -235.3432 0 2642000 -235.34362 -235.34362 -10.467593 -9.1313088 -9.7074769 -12.563993 -235.34362 0 2642100 -235.34366 -235.34366 -2.5476349 -6.0853235 -4.3091165 2.7515354 -235.34366 0 2642200 -235.34367 -235.34367 2.3500201 3.4957194 2.9042974 0.65004362 -235.34367 0 2642300 -235.3437 -235.3437 -0.61403934 -0.89188202 -0.74639165 -0.20384437 -235.3437 0 2642400 -235.3437 -235.3437 -1.4101305 0.47810025 -0.96088627 -3.7476056 -235.3437 0 2642500 -235.34371 -235.34371 -0.39204699 -1.7124682 0.3107254 0.22560182 -235.34371 0 2642594 -235.34371 -235.34371 0.0029225946 0.0090983259 -0.0021214857 0.0017909436 -235.34371 0 Loop time of 0.435169 on 1 procs for 674 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 = -235.343197458 -235.343707754 -235.343707754 Force two-norm initial, final = 0.267833 3.01784e-05 Force max component initial, final = 0.227802 1.95058e-05 Final line search alpha, max atom move = 1 1.95058e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19391 | 0.19391 | 0.19391 | 0.0 | 44.56 Neigh | 0.16333 | 0.16333 | 0.16333 | 0.0 | 37.53 Comm | 0.028601 | 0.028601 | 0.028601 | 0.0 | 6.57 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.18 Other | | 0.0484 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 654 Dangerous builds = 573 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2642594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2642594 -235.31149 -235.31149 59.829898 0.012518288 19.336136 160.14104 -235.31149 0 2642600 -235.31219 -235.31219 -173.20135 -312.84708 -185.07256 -21.684424 -235.31219 0 2642700 -235.31275 -235.31275 -2.7238089 -14.497455 -4.8251542 11.151183 -235.31275 0 2642800 -235.31276 -235.31276 -0.10378658 -0.31085601 -0.3888636 0.38835987 -235.31276 0 2642900 -235.31276 -235.31276 0.032774964 0.026028237 0.033325887 0.038970767 -235.31276 0 2643000 -235.31276 -235.31276 -0.059323869 -0.10834719 -0.048395835 -0.021228579 -235.31276 0 2643100 -235.31276 -235.31276 -0.031514201 -0.037424263 -0.048692739 -0.0084256016 -235.31276 0 2643200 -235.31276 -235.31276 -0.0014931768 -0.0019537661 -0.0015496671 -0.0009760973 -235.31276 0 2643300 -235.31276 -235.31276 4.2866515e-05 4.2853184e-05 -2.4271164e-05 0.00011001752 -235.31276 0 2643360 -235.31276 -235.31276 5.9894376e-06 -1.1641514e-05 4.3457421e-05 -1.3847594e-05 -235.31276 0 Loop time of 0.367241 on 1 procs for 766 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.311494354 -235.312764442 -235.312764442 Force two-norm initial, final = 0.355131 4.35247e-07 Force max component initial, final = 0.343189 1.13709e-07 Final line search alpha, max atom move = 0.5 5.68545e-08 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24939 | 0.24939 | 0.24939 | 0.0 | 67.91 Neigh | 0.049532 | 0.049532 | 0.049532 | 0.0 | 13.49 Comm | 0.017282 | 0.017282 | 0.017282 | 0.0 | 4.71 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.04 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.23 Other | | 0.05006 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 155 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2643360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2643360 -235.29125 -235.29125 106.79916 87.441854 14.694065 218.26155 -235.29125 0 2643400 -235.29277 -235.29277 19.914483 32.245209 26.09404 1.4041985 -235.29277 0 2643500 -235.29339 -235.29339 -20.422702 -17.801026 -19.131749 -24.335331 -235.29339 0 2643600 -235.29357 -235.29357 -6.7212209 -14.658469 -11.252884 5.7476898 -235.29357 0 2643700 -235.29364 -235.29364 4.0361287 6.6146852 5.4851847 0.0085161718 -235.29364 0 2643800 -235.29369 -235.29369 -6.4162913 -5.6089958 -5.9772105 -7.6626675 -235.29369 0 2643900 -235.29372 -235.29372 -2.5071258 -5.7538387 -4.3928994 2.6253608 -235.29372 0 2644000 -235.29373 -235.29373 2.2686352 3.8669238 3.1924758 -0.25349384 -235.29373 0 2644100 -235.29383 -235.29383 -0.56135061 -0.76142794 -0.57393172 -0.34869215 -235.29383 0 2644200 -235.29386 -235.29386 0.26421225 0.64481438 0.4164807 -0.26865832 -235.29386 0 2644300 -235.29386 -235.29386 0.52122585 0.62720285 0.38086104 0.55561365 -235.29386 0 2644400 -235.29387 -235.29387 -0.18554918 -0.10126023 -0.057391667 -0.39799563 -235.29387 0 2644500 -235.29387 -235.29387 -0.038019286 -0.057205375 -0.042147113 -0.014705372 -235.29387 0 2644600 -235.29387 -235.29387 -0.00023148788 -0.0010435785 0.00050862928 -0.00015951444 -235.29387 0 2644617 -235.29387 -235.29387 0.00049855414 0.00026305668 0.00043812403 0.00079448172 -235.29387 0 Loop time of 0.857267 on 1 procs for 1257 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 = -235.291248095 -235.293865209 -235.293865209 Force two-norm initial, final = 0.516779 2.10305e-06 Force max component initial, final = 0.4678 1.70253e-06 Final line search alpha, max atom move = 1 1.70253e-06 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39261 | 0.39261 | 0.39261 | 0.0 | 45.80 Neigh | 0.31282 | 0.31282 | 0.31282 | 0.0 | 36.49 Comm | 0.065459 | 0.065459 | 0.065459 | 0.0 | 7.64 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.03 Modify | 0.0013537 | 0.0013537 | 0.0013537 | 0.0 | 0.16 Other | | 0.08473 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1292 Dangerous builds = 1145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2644617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2644617 -235.28905 -235.28905 70.953308 71.33031 5.5354314 135.99418 -235.28905 0 2644700 -235.28975 -235.28975 6.6777968 11.170106 10.040135 -1.176851 -235.28975 0 2644800 -235.28984 -235.28984 -7.9610326 -7.0422458 -7.2713172 -9.5695348 -235.28984 0 2644900 -235.28987 -235.28987 -2.007103 -4.5900922 -4.0192608 2.5880439 -235.28987 0 2645000 -235.28991 -235.28991 -1.4467743 -1.6554887 -1.603607 -1.081227 -235.28991 0 2645100 -235.28993 -235.28993 0.27145532 -0.14019197 0.79639046 0.15816746 -235.28993 0 2645200 -235.28993 -235.28993 -0.0526139 -0.068643371 -0.055959922 -0.033238406 -235.28993 0 2645300 -235.28993 -235.28993 0.045489126 0.046412562 0.090753515 -0.00069869821 -235.28993 0 2645400 -235.28993 -235.28993 0.0023540933 0.0072300116 0.0070516208 -0.0072193526 -235.28993 0 2645500 -235.28993 -235.28993 -0.0062967068 -0.0031552184 -0.0043383079 -0.011396594 -235.28993 0 2645600 -235.28993 -235.28993 -0.00075361831 -0.0014054315 -0.0013768563 0.00052143284 -235.28993 0 2645655 -235.28993 -235.28993 -0.0016342178 -0.0017325957 -0.0017174768 -0.0014525809 -235.28993 0 Loop time of 0.833592 on 1 procs for 1038 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.289054671 -235.28993282 -235.28993282 Force two-norm initial, final = 0.336475 6.0985e-06 Force max component initial, final = 0.291545 3.71374e-06 Final line search alpha, max atom move = 1 3.71374e-06 Iterations, force evaluations = 1038 2075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36405 | 0.36405 | 0.36405 | 0.0 | 43.67 Neigh | 0.33174 | 0.33174 | 0.33174 | 0.0 | 39.80 Comm | 0.045 | 0.045 | 0.045 | 0.0 | 5.40 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.13 Other | | 0.09153 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 670 Dangerous builds = 580 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2645655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2645655 -235.28947 -235.28947 2.587723 -2.9525229 0.28417699 10.431515 -235.28947 0 2645700 -235.28947 -235.28947 -0.32330746 -0.33981068 -0.33923447 -0.29087724 -235.28947 0 2645800 -235.28947 -235.28947 0.053964301 0.053745318 0.034782987 0.073364598 -235.28947 0 2645900 -235.28947 -235.28947 0.026530418 0.026813886 0.036807325 0.015970042 -235.28947 0 2646000 -235.28947 -235.28947 0.032751426 0.046034248 0.044237109 0.0079829212 -235.28947 0 2646077 -235.28947 -235.28947 0.016203762 0.024186652 0.019752728 0.0046719064 -235.28947 0 Loop time of 0.138454 on 1 procs for 422 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.289467226 -235.289472938 -235.289472938 Force two-norm initial, final = 0.0239052 7.0353e-05 Force max component initial, final = 0.022366 5.18593e-05 Final line search alpha, max atom move = 1 5.18593e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10402 | 0.10402 | 0.10402 | 0.0 | 75.13 Neigh | 0.0030468 | 0.0030468 | 0.0030468 | 0.0 | 2.20 Comm | 0.0069206 | 0.0069206 | 0.0069206 | 0.0 | 5.00 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.06 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.31 Other | | 0.02396 | | | 17.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2646077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2646077 -235.29009 -235.29009 -3.5026671 4.0321903 -0.27317876 -14.267013 -235.29009 0 2646100 -235.2901 -235.2901 -2.2782875 -2.7976639 -2.6757351 -1.3614634 -235.2901 0 2646200 -235.2901 -235.2901 -0.05792021 -0.007012708 -0.069323295 -0.097424627 -235.2901 0 2646300 -235.2901 -235.2901 -0.021630676 -0.014756644 -0.026400759 -0.023734625 -235.2901 0 2646400 -235.2901 -235.2901 -0.0038002035 0.011912614 0.0041845803 -0.027497805 -235.2901 0 2646465 -235.2901 -235.2901 0.00025680598 1.0373165e-05 0.00046396803 0.00029607675 -235.2901 0 Loop time of 0.130507 on 1 procs for 388 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.290092433 -235.290103393 -235.290103393 Force two-norm initial, final = 0.0326924 2.4249e-06 Force max component initial, final = 0.0305897 9.94769e-07 Final line search alpha, max atom move = 0.5 4.97385e-07 Iterations, force evaluations = 388 775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092707 | 0.092707 | 0.092707 | 0.0 | 71.04 Neigh | 0.0098729 | 0.0098729 | 0.0098729 | 0.0 | 7.57 Comm | 0.0067117 | 0.0067117 | 0.0067117 | 0.0 | 5.14 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.04 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.27 Other | | 0.02081 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 46 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2646465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2646465 -235.29455 -235.29455 -68.245737 -66.900516 -2.9014876 -134.93521 -235.29455 0 2646500 -235.29496 -235.29496 -33.654704 -29.202561 -30.73031 -41.03124 -235.29496 0 2646600 -235.29539 -235.29539 -8.5493562 -19.518208 -14.884345 8.7544842 -235.29539 0 2646700 -235.29552 -235.29552 4.6082753 7.874931 6.5431164 -0.59322142 -235.29552 0 2646800 -235.29557 -235.29557 -6.787597 -5.8697145 -6.2426436 -8.250433 -235.29557 0 2646900 -235.29559 -235.29559 -1.9584334 -4.7967031 -3.5460943 2.4674971 -235.29559 0 2647000 -235.2956 -235.2956 2.2977919 3.6184352 3.0487979 0.22614264 -235.2956 0 2647100 -235.29561 -235.29561 -2.9199978 -2.1896437 -2.5076436 -4.0627061 -235.29561 0 2647200 -235.29566 -235.29566 0.3750233 1.7673437 1.1346118 -1.7768856 -235.29566 0 2647300 -235.29568 -235.29568 -0.038884694 -0.14641457 -0.083302136 0.11306262 -235.29568 0 2647400 -235.29568 -235.29568 0.30803047 0.29382517 0.26832896 0.36193728 -235.29568 0 2647500 -235.29568 -235.29568 0.0061828379 0.016886716 -0.0052065977 0.0068683954 -235.29568 0 2647600 -235.29568 -235.29568 0.0089358524 0.0085582016 0.010366605 0.0078827505 -235.29568 0 2647700 -235.29568 -235.29568 0.00072969854 0.00063227242 0.00090072644 0.00065609677 -235.29568 0 2647708 -235.29568 -235.29568 0.00052352484 0.00051810757 0.00058600847 0.00046645847 -235.29568 0 Loop time of 0.728685 on 1 procs for 1243 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.294548798 -235.295678444 -235.295678444 Force two-norm initial, final = 0.330148 2.06936e-06 Force max component initial, final = 0.289311 1.25562e-06 Final line search alpha, max atom move = 1 1.25562e-06 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.329 | 0.329 | 0.329 | 0.0 | 45.15 Neigh | 0.27547 | 0.27547 | 0.27547 | 0.0 | 37.80 Comm | 0.047092 | 0.047092 | 0.047092 | 0.0 | 6.46 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.03 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.17 Other | | 0.07565 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1254 Dangerous builds = 1115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2647708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2647708 -235.31453 -235.31453 -102.43158 -84.589786 -8.1975667 -214.50738 -235.31453 0 2647800 -235.31627 -235.31627 -37.89953 -50.471916 -43.917783 -19.308891 -235.31627 0 2647900 -235.31673 -235.31673 -8.8666778 -0.88082823 -4.7820853 -20.93712 -235.31673 0 2648000 -235.31688 -235.31688 7.1904392 1.9445157 4.6094607 15.017341 -235.31688 0 2648100 -235.31694 -235.31694 -8.2426603 -11.02389 -9.5252901 -4.1788012 -235.31694 0 2648200 -235.31697 -235.31697 -2.8324628 -0.1949417 -1.5349752 -6.7674716 -235.31697 0 2648300 -235.31699 -235.31699 3.5147224 1.3000506 2.4284018 6.8157148 -235.31699 0 2648400 -235.31701 -235.31701 -4.5341147 -5.9514686 -5.1847008 -2.4661746 -235.31701 0 2648500 -235.31709 -235.31709 -5.192816 -7.988183 -6.5052156 -1.0850494 -235.31709 0 2648600 -235.31713 -235.31713 0.81913674 1.7590756 -0.41559615 1.1139307 -235.31713 0 2648700 -235.31713 -235.31713 0.011530494 0.067863229 -0.016776868 -0.016494879 -235.31713 0 2648800 -235.31713 -235.31713 -0.038118685 -0.21059699 0.17465384 -0.078412904 -235.31713 0 2648900 -235.31713 -235.31713 0.013779698 0.009279357 0.0053306671 0.026729069 -235.31713 0 2649000 -235.31713 -235.31713 0.029842891 0.035025893 0.023389051 0.031113728 -235.31713 0 2649100 -235.31713 -235.31713 0.0048795279 0.0066471312 -0.0022031205 0.010194573 -235.31713 0 2649149 -235.31713 -235.31713 0.00012041832 0.00014985481 0.00010773923 0.00010366091 -235.31713 0 Loop time of 0.992216 on 1 procs for 1441 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.314525264 -235.31713168 -235.31713168 Force two-norm initial, final = 0.506486 1.31903e-06 Force max component initial, final = 0.459844 4.14792e-07 Final line search alpha, max atom move = 0.5 2.07396e-07 Iterations, force evaluations = 1441 2881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46883 | 0.46883 | 0.46883 | 0.0 | 47.25 Neigh | 0.38602 | 0.38602 | 0.38602 | 0.0 | 38.90 Comm | 0.051843 | 0.051843 | 0.051843 | 0.0 | 5.22 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.03 Modify | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.14 Other | | 0.08387 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1346 Dangerous builds = 1197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2649149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2649149 -235.34777 -235.34777 -54.516923 3.7572934 -13.835736 -153.47233 -235.34777 0 2649200 -235.34882 -235.34882 3.0548173 4.9604367 4.0209563 0.18305904 -235.34882 0 2649300 -235.34884 -235.34884 -4.5461443 -3.7864351 -4.1007177 -5.7512801 -235.34884 0 2649400 -235.34885 -235.34885 -1.7258825 -4.1412561 -2.9842531 1.9478619 -235.34885 0 2649500 -235.34886 -235.34886 2.4462812 3.5308921 2.9914206 0.81653106 -235.34886 0 2649600 -235.34887 -235.34887 -2.6002978 -1.716569 -2.1093087 -3.9750157 -235.34887 0 2649700 -235.34888 -235.34888 4.6196435 -0.35773094 1.9485404 12.268121 -235.34888 0 2649800 -235.34891 -235.34891 -1.7512134 -1.9641934 -1.7952677 -1.4941792 -235.34891 0 2649900 -235.34892 -235.34892 -0.31240393 -0.29777534 -0.16597743 -0.47345901 -235.34892 0 2650000 -235.34892 -235.34892 -0.0072620868 -0.02911473 -0.0087424636 0.016070933 -235.34892 0 2650100 -235.34892 -235.34892 -0.0076656021 -0.0098558337 0.00032597919 -0.013466952 -235.34892 0 2650183 -235.34892 -235.34892 0.010590654 0.027928601 0.0010573434 0.0027860164 -235.34892 0 Loop time of 0.617703 on 1 procs for 1034 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.347767359 -235.348918256 -235.348918256 Force two-norm initial, final = 0.339709 6.38246e-05 Force max component initial, final = 0.328928 5.98458e-05 Final line search alpha, max atom move = 1 5.98458e-05 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27982 | 0.27982 | 0.27982 | 0.0 | 45.30 Neigh | 0.22994 | 0.22994 | 0.22994 | 0.0 | 37.22 Comm | 0.036663 | 0.036663 | 0.036663 | 0.0 | 5.94 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.16 Other | | 0.07014 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 966 Dangerous builds = 853 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2650183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2650183 -235.37938 -235.37938 -30.098876 47.868262 -33.645035 -104.51985 -235.37938 0 2650200 -235.37956 -235.37956 13.556653 2.6110654 6.3550852 31.703808 -235.37956 0 2650300 -235.37977 -235.37977 -11.739202 -15.322503 -13.911381 -5.9837213 -235.37977 0 2650400 -235.37981 -235.37981 -3.1158618 -0.65458473 -1.508347 -7.1846538 -235.37981 0 2650500 -235.37983 -235.37983 2.7600512 1.5271406 1.9392968 4.8137162 -235.37983 0 2650600 -235.37986 -235.37986 0.91403207 0.79388787 0.80843343 1.1397749 -235.37986 0 2650700 -235.37986 -235.37986 -0.10993599 0.15043006 -0.18958218 -0.29065584 -235.37986 0 2650800 -235.37986 -235.37986 0.018076979 0.015278245 0.0013022429 0.037650449 -235.37986 0 2650900 -235.37986 -235.37986 0.032012198 0.044602913 0.033581932 0.01785175 -235.37986 0 2651000 -235.37986 -235.37986 -0.00068546625 0.0015545512 0.0010132188 -0.0046241688 -235.37986 0 2651100 -235.37986 -235.37986 -0.0013323392 -0.0019470775 -0.0018212616 -0.0002286784 -235.37986 0 2651200 -235.37986 -235.37986 6.2361483e-05 4.3424641e-05 4.5733595e-05 9.7926214e-05 -235.37986 0 2651245 -235.37986 -235.37986 1.1312982e-07 5.9243978e-08 1.9104625e-07 8.9099239e-08 -235.37986 0 Loop time of 0.626675 on 1 procs for 1062 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.379384642 -235.379863076 -235.379863076 Force two-norm initial, final = 0.261569 1.41582e-08 Force max component initial, final = 0.223989 4.93412e-09 Final line search alpha, max atom move = 0.5 2.46706e-09 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37464 | 0.37464 | 0.37464 | 0.0 | 59.78 Neigh | 0.14431 | 0.14431 | 0.14431 | 0.0 | 23.03 Comm | 0.030658 | 0.030658 | 0.030658 | 0.0 | 4.89 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.03 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.16 Other | | 0.07585 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 632 Dangerous builds = 555 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2651245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2651245 -235.40274 -235.40274 -53.411675 28.831151 -73.327316 -115.73886 -235.40274 0 2651300 -235.40303 -235.40303 -10.956587 -4.0555259 -5.4005066 -23.41373 -235.40303 0 2651400 -235.40314 -235.40314 6.4761443 4.7755651 5.0793226 9.5735453 -235.40314 0 2651500 -235.40317 -235.40317 -4.2411305 -5.4191898 -5.136849 -2.1673526 -235.40317 0 2651600 -235.4032 -235.4032 2.5101396 0.60530636 1.0612074 5.863905 -235.4032 0 2651700 -235.40321 -235.40321 -0.44551433 -0.5387178 -0.30353062 -0.49429455 -235.40321 0 2651800 -235.40322 -235.40322 -0.004637798 -0.0028820151 -0.003813956 -0.0072174229 -235.40322 0 2651900 -235.40322 -235.40322 0.032395168 0.03514117 -0.00081711853 0.062861453 -235.40322 0 2652000 -235.40322 -235.40322 0.088559029 0.079943683 0.039658244 0.14607516 -235.40322 0 2652100 -235.40322 -235.40322 0.01811369 0.035520815 -0.014848484 0.033668739 -235.40322 0 2652200 -235.40322 -235.40322 0.0030450079 0.0015103878 0.0031982892 0.0044263466 -235.40322 0 2652300 -235.40322 -235.40322 0.061292334 0.040560213 0.085225239 0.058091549 -235.40322 0 2652400 -235.40322 -235.40322 -0.0016212061 0.00022652916 -0.0040747863 -0.001015361 -235.40322 0 2652500 -235.40322 -235.40322 -6.773495e-05 0.00027469613 -0.00020417192 -0.00027372906 -235.40322 0 2652595 -235.40322 -235.40322 7.7655525e-05 0.00039852487 -0.00013463818 -3.0920111e-05 -235.40322 0 Loop time of 0.761022 on 1 procs for 1350 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.402739515 -235.403215482 -235.403215482 Force two-norm initial, final = 0.303615 1.00085e-06 Force max component initial, final = 0.248021 8.53533e-07 Final line search alpha, max atom move = 1 8.53533e-07 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45776 | 0.45776 | 0.45776 | 0.0 | 60.15 Neigh | 0.15103 | 0.15103 | 0.15103 | 0.0 | 19.85 Comm | 0.053012 | 0.053012 | 0.053012 | 0.0 | 6.97 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.03 Modify | 0.0013244 | 0.0013244 | 0.0013244 | 0.0 | 0.17 Other | | 0.09768 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 668 Dangerous builds = 621 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2652595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2652595 -235.41675 -235.41675 -88.680695 -14.560496 -94.531216 -156.95037 -235.41675 0 2652600 -235.41689 -235.41689 7.1921687 29.542949 25.831027 -33.79747 -235.41689 0 2652700 -235.41757 -235.41757 0.10616922 0.3131141 0.29526372 -0.28987016 -235.41757 0 2652800 -235.41758 -235.41758 -1.4328591 -0.84969788 -0.86187666 -2.5870027 -235.41758 0 2652900 -235.41759 -235.41759 0.14526424 0.12911942 0.094806104 0.21186719 -235.41759 0 2653000 -235.41759 -235.41759 -0.020690176 -0.049770666 -0.050359516 0.038059655 -235.41759 0 2653100 -235.41759 -235.41759 -0.0019152081 -0.0015040362 0.00041263446 -0.0046542224 -235.41759 0 2653200 -235.41759 -235.41759 -0.011911923 -0.018971532 -0.0026359794 -0.014128258 -235.41759 0 2653300 -235.41759 -235.41759 -0.002797321 -0.012274872 -0.0050846339 0.0089675428 -235.41759 0 2653321 -235.41759 -235.41759 8.3723403e-05 0.00011011866 7.1215026e-05 6.983652e-05 -235.41759 0 Loop time of 0.353106 on 1 procs for 726 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.416752154 -235.417586299 -235.417586299 Force two-norm initial, final = 0.398382 1.65153e-06 Force max component initial, final = 0.336303 3.94856e-07 Final line search alpha, max atom move = 0.5 1.97428e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25086 | 0.25086 | 0.25086 | 0.0 | 71.04 Neigh | 0.040869 | 0.040869 | 0.040869 | 0.0 | 11.57 Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 4.54 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.04 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.20 Other | | 0.04451 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 178 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2653321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2653321 -235.42372 -235.42372 -128.5374 -58.90797 -111.47574 -215.2285 -235.42372 0 2653400 -235.42521 -235.42521 -0.39652428 0.98462685 0.9897819 -3.1639816 -235.42521 0 2653500 -235.42542 -235.42542 -14.900969 -13.664585 -13.657684 -17.380637 -235.42542 0 2653600 -235.42552 -235.42552 1.6791719 3.1002501 3.9567801 -2.0195145 -235.42552 0 2653700 -235.42555 -235.42555 -0.1966095 -0.35760581 -0.54073099 0.3085083 -235.42555 0 2653800 -235.42555 -235.42555 -0.0044117924 0.014045659 -0.068024303 0.040743267 -235.42555 0 2653900 -235.42555 -235.42555 -0.085975802 -0.088022072 -0.16305079 -0.0068545491 -235.42555 0 2654000 -235.42555 -235.42555 -0.044591679 -0.064203101 -0.065696359 -0.003875576 -235.42555 0 2654100 -235.42555 -235.42555 -0.0099308145 0.00072227989 0.20023863 -0.23075335 -235.42555 0 2654179 -235.42555 -235.42555 -8.8014243e-05 -0.00029597576 -0.0003414431 0.00037337614 -235.42555 0 Loop time of 0.603825 on 1 procs for 858 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.423722299 -235.425546871 -235.425546871 Force two-norm initial, final = 0.541059 2.65515e-06 Force max component initial, final = 0.461103 8.00032e-07 Final line search alpha, max atom move = 0.5 4.00016e-07 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31603 | 0.31603 | 0.31603 | 0.0 | 52.34 Neigh | 0.20831 | 0.20831 | 0.20831 | 0.0 | 34.50 Comm | 0.024665 | 0.024665 | 0.024665 | 0.0 | 4.08 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.14 Other | | 0.05378 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 474 Dangerous builds = 428 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2654179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2654179 -235.42821 -235.42821 -145.64717 -77.549446 -114.56393 -244.82815 -235.42821 0 2654200 -235.42888 -235.42888 -56.138306 -67.639969 -68.589354 -32.185596 -235.42888 0 2654300 -235.43072 -235.43072 -54.377932 -58.448245 -59.337467 -45.348083 -235.43072 0 2654400 -235.43082 -235.43082 1.3034892 1.3603026 1.3709675 1.1791975 -235.43082 0 2654500 -235.43085 -235.43085 0.1107697 0.090868358 0.087977853 0.1534629 -235.43085 0 2654600 -235.43085 -235.43085 0.46527001 0.49212152 0.45936343 0.44432507 -235.43085 0 2654700 -235.43085 -235.43085 -0.028939995 -0.039055698 -0.060375367 0.012611081 -235.43085 0 2654800 -235.43085 -235.43085 -0.035152319 -0.018849679 -0.039359866 -0.047247413 -235.43085 0 2654900 -235.43085 -235.43085 -0.0045881864 -0.0012045967 0.00023216283 -0.012792125 -235.43085 0 2655000 -235.43085 -235.43085 0.11579843 0.10842482 0.11130186 0.12766862 -235.43085 0 2655100 -235.43085 -235.43085 0.0058601609 0.005589965 0.0054269593 0.0065635584 -235.43085 0 2655200 -235.43085 -235.43085 0.00042855292 0.00093371342 0.0031630296 -0.0028110843 -235.43085 0 2655263 -235.43085 -235.43085 -7.4726284e-05 -0.00018001596 8.8604716e-05 -0.00013276761 -235.43085 0 Loop time of 0.487271 on 1 procs for 1084 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 = -235.42820614 -235.430852749 -235.430852749 Force two-norm initial, final = 0.610713 1.24332e-06 Force max component initial, final = 0.524386 3.8537e-07 Final line search alpha, max atom move = 0.5 1.92685e-07 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29887 | 0.29887 | 0.29887 | 0.0 | 61.33 Neigh | 0.09134 | 0.09134 | 0.09134 | 0.0 | 18.75 Comm | 0.02717 | 0.02717 | 0.02717 | 0.0 | 5.58 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.04 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.24 Other | | 0.06856 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 378 Dangerous builds = 323 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2655263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2655263 -235.42856 -235.42856 -108.4793 -51.746331 -109.29832 -164.39326 -235.42856 0 2655300 -235.4294 -235.4294 -7.7615055 -8.2902552 -6.7828612 -8.2114 -235.4294 0 2655400 -235.42948 -235.42948 -3.2261184 -3.9039866 -4.1986726 -1.5756958 -235.42948 0 2655500 -235.42949 -235.42949 -0.15903633 -0.089575336 -0.12835234 -0.25918131 -235.42949 0 2655600 -235.4295 -235.4295 -0.00051368486 -0.0091142612 -0.0012593942 0.0088326009 -235.4295 0 2655700 -235.4295 -235.4295 -0.0071013394 -0.0014434074 -0.010508117 -0.0093524942 -235.4295 0 2655800 -235.4295 -235.4295 -0.038012572 -0.068564082 -0.0026875664 -0.042786068 -235.4295 0 2655851 -235.4295 -235.4295 0.017235305 -0.0037861296 0.028078614 0.02741343 -235.4295 0 Loop time of 0.376391 on 1 procs for 588 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.428563513 -235.42949552 -235.42949552 Force two-norm initial, final = 0.44141 9.36697e-05 Force max component initial, final = 0.352007 6.0126e-05 Final line search alpha, max atom move = 1 6.0126e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22167 | 0.22167 | 0.22167 | 0.0 | 58.89 Neigh | 0.055466 | 0.055466 | 0.055466 | 0.0 | 14.74 Comm | 0.025257 | 0.025257 | 0.025257 | 0.0 | 6.71 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.17 Other | | 0.07326 | | | 19.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 185 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2655851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2655851 -235.41278 -235.41278 -35.733958 -12.01348 -83.738915 -11.44948 -235.41278 0 2655900 -235.41283 -235.41283 6.2402579 -0.90069224 7.082493 12.538973 -235.41283 0 2656000 -235.41284 -235.41284 0.030553319 0.0081286969 0.025645517 0.057885742 -235.41284 0 2656100 -235.41284 -235.41284 -0.015382966 -0.0043738415 -0.0082925443 -0.033482513 -235.41284 0 2656172 -235.41284 -235.41284 -0.00088270039 -0.0075117202 -0.010151099 0.015014718 -235.41284 0 Loop time of 0.112998 on 1 procs for 321 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 = -235.412783557 -235.412840331 -235.412840331 Force two-norm initial, final = 0.183195 4.23008e-05 Force max component initial, final = 0.179271 3.21377e-05 Final line search alpha, max atom move = 1 3.21377e-05 Iterations, force evaluations = 321 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078912 | 0.078912 | 0.078912 | 0.0 | 69.83 Neigh | 0.010175 | 0.010175 | 0.010175 | 0.0 | 9.00 Comm | 0.0059192 | 0.0059192 | 0.0059192 | 0.0 | 5.24 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.06 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.26 Other | | 0.01763 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2656172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2656172 -235.37847 -235.37847 49.721143 26.566238 -35.856383 158.45357 -235.37847 0 2656200 -235.37957 -235.37957 -27.605537 -26.338946 -24.93713 -31.540536 -235.37957 0 2656300 -235.37985 -235.37985 -7.7564834 -11.569482 -17.586926 5.8869577 -235.37985 0 2656400 -235.37993 -235.37993 3.9523539 4.9070904 6.4946265 0.45534478 -235.37993 0 2656500 -235.37996 -235.37996 -5.6624665 -5.3098143 -4.8989307 -6.7786546 -235.37996 0 2656600 -235.37998 -235.37998 -1.9957518 -3.1539029 -4.9776589 2.1443063 -235.37998 0 2656700 -235.37999 -235.37999 2.1783532 2.6926787 3.5263963 0.31598454 -235.37999 0 2656800 -235.38 -235.38 -2.8397895 -2.5186838 -2.0983239 -3.9023609 -235.38 0 2656900 -235.38 -235.38 -1.2807322 -2.0181092 -3.1716244 1.3475371 -235.38 0 2657000 -235.38004 -235.38004 -2.1217485 -1.9346528 -1.7310232 -2.6995696 -235.38004 0 2657100 -235.38006 -235.38006 -1.4956358 -1.6240058 -1.2410241 -1.6218775 -235.38006 0 2657200 -235.38006 -235.38006 -0.1817487 -0.0022154194 -0.70496304 0.16193235 -235.38006 0 2657300 -235.38007 -235.38007 0.098929908 0.085687104 0.13971997 0.071382649 -235.38007 0 2657400 -235.38007 -235.38007 0.00155857 -0.0089510815 -0.00044363927 0.014070431 -235.38007 0 2657500 -235.38007 -235.38007 0.00067138628 -0.0035182776 0.00054641087 0.0049860256 -235.38007 0 2657600 -235.38007 -235.38007 1.1431893e-05 -0.00029552439 0.0022071975 -0.0018773775 -235.38007 0 2657625 -235.38007 -235.38007 -6.0499931e-05 0.0001062795 -0.00011358019 -0.0001741991 -235.38007 0 Loop time of 0.851429 on 1 procs for 1453 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 = -235.378474028 -235.380065491 -235.380065491 Force two-norm initial, final = 0.363513 1.05394e-06 Force max component initial, final = 0.339194 3.72759e-07 Final line search alpha, max atom move = 0.5 1.86379e-07 Iterations, force evaluations = 1453 2906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37657 | 0.37657 | 0.37657 | 0.0 | 44.23 Neigh | 0.33054 | 0.33054 | 0.33054 | 0.0 | 38.82 Comm | 0.054873 | 0.054873 | 0.054873 | 0.0 | 6.44 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.03 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.16 Other | | 0.08779 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1429 Dangerous builds = 1275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2657625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2657625 -235.3359 -235.3359 165.54973 83.725519 59.544077 353.3796 -235.3359 0 2657700 -235.34073 -235.34073 -14.559192 -8.1326253 1.2726464 -36.817597 -235.34073 0 2657800 -235.34137 -235.34137 13.84422 8.5758447 1.4462123 31.510603 -235.34137 0 2657900 -235.34165 -235.34165 -18.376127 -20.848905 -24.728444 -9.5510325 -235.34165 0 2658000 -235.34214 -235.34214 5.2394594 3.1611972 0.84476351 11.712417 -235.34214 0 2658100 -235.34218 -235.34218 -7.394977 -8.4162288 -9.9359236 -3.8327786 -235.34218 0 2658200 -235.3422 -235.3422 -2.4629063 -1.3827819 -0.0648369 -5.9411002 -235.3422 0 2658300 -235.34222 -235.34222 3.3276909 2.2470164 0.94229922 6.793757 -235.34222 0 2658400 -235.34224 -235.34224 -4.991973 -5.6399866 -6.6143383 -2.7215941 -235.34224 0 2658500 -235.34226 -235.34226 -2.0918842 -1.1412516 0.025608839 -5.1600099 -235.34226 0 2658600 -235.34227 -235.34227 2.9052596 2.084553 1.1033482 5.5278776 -235.34227 0 2658700 -235.34228 -235.34228 -4.1378041 -4.6662897 -5.4627366 -2.284386 -235.34228 0 2658800 -235.34229 -235.34229 -1.6725202 -0.83048973 0.20651377 -4.3935846 -235.34229 0 2658900 -235.3423 -235.3423 2.8051564 2.0993199 1.2649561 5.0511932 -235.3423 0 2659000 -235.34231 -235.34231 -3.4064489 -3.9013312 -4.6335009 -1.6845147 -235.34231 0 2659100 -235.34232 -235.34232 -1.3375705 -0.55701042 0.40866868 -3.8643697 -235.34232 0 2659200 -235.34233 -235.34233 2.6369764 2.0021656 1.2560277 4.6527358 -235.34233 0 2659300 -235.34234 -235.34234 -2.7832928 -3.2389633 -3.9027744 -1.2081407 -235.34234 0 2659400 -235.34235 -235.34235 -1.0263051 -0.16434751 0.91333704 -3.8279048 -235.34235 0 2659500 -235.34251 -235.34251 -1.0314623 -1.0555634 -0.29423041 -1.7445932 -235.34251 0 2659600 -235.34252 -235.34252 -0.53999382 2.9977293 -0.084965292 -4.5327455 -235.34252 0 2659700 -235.34252 -235.34252 -0.10185374 -0.18871346 -0.039812732 -0.077035029 -235.34252 0 2659800 -235.34252 -235.34252 -0.0053290528 -0.0015367499 -0.0096748084 -0.0047756002 -235.34252 0 2659900 -235.34252 -235.34252 -0.0010995776 0.00016668797 -0.0026181851 -0.00084723559 -235.34252 0 Loop time of 1.82249 on 1 procs for 2275 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335899403 -235.342522056 -235.342522056 Force two-norm initial, final = 0.804844 8.34895e-06 Force max component initial, final = 0.756537 5.6084e-06 Final line search alpha, max atom move = 1 5.6084e-06 Iterations, force evaluations = 2275 4550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7193 | 0.7193 | 0.7193 | 0.0 | 39.47 Neigh | 0.85145 | 0.85145 | 0.85145 | 0.0 | 46.72 Comm | 0.10513 | 0.10513 | 0.10513 | 0.0 | 5.77 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.02 Modify | 0.0022547 | 0.0022547 | 0.0022547 | 0.0 | 0.12 Other | | 0.1439 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 3092 Dangerous builds = 2771 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2659900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2659900 -235.30491 -235.30491 246.89305 123.81714 162.83015 454.03187 -235.30491 0 2660000 -235.31284 -235.31284 -12.598389 -11.718318 -11.151406 -14.925444 -235.31284 0 2660100 -235.31294 -235.31294 -6.0339729 -9.9738155 -13.26067 5.1325668 -235.31294 0 2660200 -235.31301 -235.31301 4.6060138 6.1657412 7.4833529 0.16894727 -235.31301 0 2660300 -235.31307 -235.31307 -8.8672649 -8.229557 -7.8456975 -10.52654 -235.31307 0 2660400 -235.31312 -235.31312 -4.506528 -7.4618533 -9.8743798 3.816649 -235.31312 0 2660500 -235.31317 -235.31317 3.5374898 4.7584427 5.7686616 0.08536511 -235.31317 0 2660600 -235.3132 -235.3132 -7.0414516 -6.527677 -6.2256166 -8.3710611 -235.3132 0 2660700 -235.31324 -235.31324 -3.6374606 -6.0292198 -7.9562776 3.0731158 -235.31324 0 2660800 -235.31327 -235.31327 2.8855399 3.9094617 4.7467504 0.00040750968 -235.31327 0 2660900 -235.31329 -235.31329 -5.7726326 -5.3226997 -5.0564712 -6.938727 -235.31329 0 2661000 -235.31331 -235.31331 -2.6983651 -4.6150119 -6.145305 2.6652217 -235.31331 0 2661100 -235.31333 -235.31333 2.5084634 3.4528129 4.2195164 -0.14693902 -235.31333 0 2661200 -235.31335 -235.31335 -4.8452835 -4.4192026 -4.1597837 -5.9568643 -235.31335 0 2661300 -235.31337 -235.31337 -2.0923443 -3.6771786 -4.9354673 2.3356131 -235.31337 0 2661400 -235.31338 -235.31338 2.2682938 3.1448328 3.8535154 -0.19346666 -235.31338 0 2661500 -235.3134 -235.3134 -4.1992597 -3.7893229 -3.5342468 -5.2742095 -235.3134 0 2661600 -235.31341 -235.31341 -1.8676513 -3.2709278 -4.3814468 2.0494208 -235.31341 0 2661700 -235.31342 -235.31342 2.2650301 3.012167 3.6191194 0.16380384 -235.31342 0 2661800 -235.31343 -235.31343 -3.6439458 -3.2478343 -2.9963639 -4.6876391 -235.31343 0 2661900 -235.31344 -235.31344 -1.6390559 -2.9232039 -3.9355183 1.9415543 -235.31344 0 2662000 -235.31345 -235.31345 2.3730786 3.0186531 3.547811 0.55277154 -235.31345 0 2662100 -235.31346 -235.31346 -3.1555378 -2.7586391 -2.5002462 -4.2077282 -235.31346 0 2662200 -235.31347 -235.31347 -1.4694351 -2.6412428 -3.5625401 1.7954777 -235.31347 0 2662300 -235.31348 -235.31348 2.5598485 3.1240671 3.5926632 0.96281517 -235.31348 0 2662400 -235.31349 -235.31349 -2.9240488 -2.4664857 -2.1588225 -4.1468384 -235.31349 0 2662500 -235.3135 -235.3135 -1.4143578 -2.4687759 -3.2976067 1.5233093 -235.3135 0 2662600 -235.3135 -235.3135 2.7654229 3.2358417 3.6349766 1.4254505 -235.3135 0 2662700 -235.31351 -235.31351 -2.8176498 -2.2759747 -1.9028582 -4.2741167 -235.31351 0 2662800 -235.31352 -235.31352 -1.4171969 -2.3327453 -3.0541618 1.1353164 -235.31352 0 2662900 -235.31369 -235.31369 -0.088619663 -1.9296337 0.99746453 0.6663102 -235.31369 0 2663000 -235.3137 -235.3137 -0.08038164 -0.20741849 -0.78420229 0.75047586 -235.3137 0 2663100 -235.3137 -235.3137 -0.20373187 0.096838022 0.04156327 -0.74959689 -235.3137 0 2663200 -235.3137 -235.3137 0.047501167 0.054681447 0.065258399 0.022563655 -235.3137 0 2663300 -235.3137 -235.3137 0.012840527 0.019083142 0.01736286 0.0020755794 -235.3137 0 2663400 -235.3137 -235.3137 0.010251336 0.010881168 0.0047071042 0.015165737 -235.3137 0 2663500 -235.3137 -235.3137 -0.00018710976 -0.00025568991 -0.00035537452 4.9735155e-05 -235.3137 0 2663600 -235.3137 -235.3137 -7.471813e-06 -1.2693055e-05 -2.6888744e-05 1.7166359e-05 -235.3137 0 2663700 -235.3137 -235.3137 -5.9849586e-07 -1.5980244e-06 -7.065422e-06 6.8679588e-06 -235.3137 0 2663766 -235.3137 -235.3137 -1.0791228e-08 -2.4694959e-08 -3.6506357e-09 -4.0280898e-09 -235.3137 0 Loop time of 3.14554 on 1 procs for 3866 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.304907743 -235.313698368 -235.313698368 Force two-norm initial, final = 1.08225 6.70263e-10 Force max component initial, final = 0.972447 1.29057e-10 Final line search alpha, max atom move = 0.5 6.45284e-11 Iterations, force evaluations = 3866 7730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2184 | 1.2184 | 1.2184 | 0.0 | 38.73 Neigh | 1.4056 | 1.4056 | 1.4056 | 0.0 | 44.69 Comm | 0.23183 | 0.23183 | 0.23183 | 0.0 | 7.37 Output | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.02 Modify | 0.0036457 | 0.0036457 | 0.0036457 | 0.0 | 0.12 Other | | 0.2854 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 4934 Dangerous builds = 4422 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2663766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2663766 -235.28581 -235.28581 238.73437 125.41057 180.5476 410.24492 -235.28581 0 2663800 -235.29017 -235.29017 5.9373365 9.0722288 10.106373 -1.3665922 -235.29017 0 2663900 -235.29034 -235.29034 -13.617543 -12.50822 -12.22666 -16.11775 -235.29034 0 2664000 -235.29044 -235.29044 -5.713751 -10.472969 -12.215033 5.546749 -235.29044 0 2664100 -235.29051 -235.29051 4.3362298 6.3139834 7.0386556 -0.34394943 -235.29051 0 2664200 -235.2908 -235.2908 2.3419373 3.4909007 3.9002549 -0.36534376 -235.2908 0 2664300 -235.29082 -235.29082 -3.5365378 -3.0623562 -2.9324318 -4.6148253 -235.29082 0 2664400 -235.29083 -235.29083 -1.4196503 -2.7395853 -3.2044628 1.6850971 -235.29083 0 2664500 -235.29091 -235.29091 -0.52034164 0.011171861 -1.0896944 -0.48250236 -235.29091 0 2664600 -235.29095 -235.29095 0.9218747 1.3083314 1.5981957 -0.14090304 -235.29095 0 2664700 -235.29097 -235.29097 1.0667152 -0.059902768 -3.1414873 6.4015356 -235.29097 0 2664800 -235.29097 -235.29097 -0.01867912 0.23823652 -0.40609683 0.11182295 -235.29097 0 2664900 -235.29097 -235.29097 -0.16010989 0.0011844111 -0.35446711 -0.12704699 -235.29097 0 2665000 -235.29097 -235.29097 -0.013141321 -0.01108503 -0.017987569 -0.010351364 -235.29097 0 2665100 -235.29097 -235.29097 -0.005817983 0.0024346654 -0.0079295363 -0.011959078 -235.29097 0 2665200 -235.29097 -235.29097 3.1815529e-05 0.00015709942 -0.00014341202 8.1759188e-05 -235.29097 0 2665300 -235.29097 -235.29097 8.5016618e-09 -6.3011525e-08 1.7105582e-08 7.1410929e-08 -235.29097 0 2665305 -235.29097 -235.29097 -4.254779e-08 -5.1570882e-08 -3.1536617e-08 -4.4535873e-08 -235.29097 0 Loop time of 0.854798 on 1 procs for 1539 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 = -235.285812834 -235.290972829 -235.290972829 Force two-norm initial, final = 1.00853 7.84785e-10 Force max component initial, final = 0.879188 1.58653e-10 Final line search alpha, max atom move = 1 1.58653e-10 Iterations, force evaluations = 1539 3078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41634 | 0.41634 | 0.41634 | 0.0 | 48.71 Neigh | 0.29004 | 0.29004 | 0.29004 | 0.0 | 33.93 Comm | 0.05365 | 0.05365 | 0.05365 | 0.0 | 6.28 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.03 Modify | 0.0015492 | 0.0015492 | 0.0015492 | 0.0 | 0.18 Other | | 0.09295 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1323 Dangerous builds = 1154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2665305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2665305 -235.26242 -235.26242 188.00636 98.099705 146.52475 319.39463 -235.26242 0 2665400 -235.26442 -235.26442 3.9875818 2.2340606 1.9966678 7.7320171 -235.26442 0 2665500 -235.26444 -235.26444 -5.4262358 -6.5786681 -6.7616432 -2.9383961 -235.26444 0 2665600 -235.26445 -235.26445 -2.3487611 -0.68641536 -0.46593735 -5.8939306 -235.26445 0 2665700 -235.26459 -235.26459 -1.5664197 -1.4665414 -1.4583254 -1.7743922 -235.26459 0 2665800 -235.26462 -235.26462 -0.41853201 0.089313789 -1.0578902 -0.28701962 -235.26462 0 2665900 -235.26462 -235.26462 -0.04521204 -0.065495291 -0.080449706 0.010308877 -235.26462 0 2666000 -235.26462 -235.26462 0.069799429 0.11778007 0.09821925 -0.0066010343 -235.26462 0 2666100 -235.26462 -235.26462 -0.039217619 -0.093268754 -0.026700367 0.0023162634 -235.26462 0 2666200 -235.26462 -235.26462 1.5387086e-06 -1.136039e-05 -3.0896954e-08 1.6007413e-05 -235.26462 0 2666300 -235.26462 -235.26462 2.0965573e-07 2.6408668e-07 1.1554905e-07 2.4933145e-07 -235.26462 0 2666346 -235.26462 -235.26462 2.9428479e-09 3.9110455e-09 3.3134384e-09 1.6040598e-09 -235.26462 0 Loop time of 0.713439 on 1 procs for 1041 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.262417786 -235.264622333 -235.264622333 Force two-norm initial, final = 0.788295 1.28429e-11 Force max component initial, final = 0.684796 8.39038e-12 Final line search alpha, max atom move = 1 8.39038e-12 Iterations, force evaluations = 1041 2079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33609 | 0.33609 | 0.33609 | 0.0 | 47.11 Neigh | 0.23323 | 0.23323 | 0.23323 | 0.0 | 32.69 Comm | 0.059341 | 0.059341 | 0.059341 | 0.0 | 8.32 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.14 Other | | 0.0836 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 653 Dangerous builds = 568 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2666346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2666346 -235.23065 -235.23065 206.57733 104.23577 156.44538 359.05084 -235.23065 0 2666400 -235.23303 -235.23303 -6.3084171 -13.286891 -13.063475 7.4251148 -235.23303 0 2666500 -235.23314 -235.23314 4.7753387 7.9408895 7.8412663 -1.4561397 -235.23314 0 2666600 -235.23321 -235.23321 -8.9889163 -8.031894 -8.0789201 -10.855935 -235.23321 0 2666700 -235.23326 -235.23326 -14.670896 -26.079416 -25.736966 7.8036948 -235.23326 0 2666800 -235.2335 -235.2335 -1.0929303 -2.0862767 -2.0567192 0.86420507 -235.2335 0 2666900 -235.23353 -235.23353 -2.0639311 -5.9032304 0.09730074 -0.3858638 -235.23353 0 2667000 -235.23354 -235.23354 0.087561232 0.035018716 0.13106187 0.096603106 -235.23354 0 2667100 -235.23354 -235.23354 0.0733626 0.086272841 0.068365393 0.065449565 -235.23354 0 2667200 -235.23354 -235.23354 0.022364181 0.05746557 -0.03868004 0.048307015 -235.23354 0 2667300 -235.23354 -235.23354 0.0087986682 0.0097050976 0.0058920922 0.010798815 -235.23354 0 2667400 -235.23354 -235.23354 8.1349262e-05 0.00071661026 0.00064499833 -0.0011175608 -235.23354 0 2667481 -235.23354 -235.23354 -0.00027008382 -0.00028662795 -0.00024410252 -0.00027952099 -235.23354 0 Loop time of 0.570113 on 1 procs for 1135 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 = -235.230649787 -235.233543798 -235.233543798 Force two-norm initial, final = 0.876538 1.02622e-06 Force max component initial, final = 0.770054 6.15109e-07 Final line search alpha, max atom move = 1 6.15109e-07 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29167 | 0.29167 | 0.29167 | 0.0 | 51.16 Neigh | 0.17456 | 0.17456 | 0.17456 | 0.0 | 30.62 Comm | 0.035315 | 0.035315 | 0.035315 | 0.0 | 6.19 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.04 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.19 Other | | 0.06727 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 798 Dangerous builds = 691 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2667481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2667481 -235.20135 -235.20135 265.63013 159.34529 189.24343 448.30165 -235.20135 0 2667500 -235.20574 -235.20574 -9.9167794 -11.82852 -28.758923 10.837105 -235.20574 0 2667600 -235.20587 -235.20587 -4.9387387 -1.240304 -1.762951 -11.812961 -235.20587 0 2667700 -235.20592 -235.20592 5.5371442 2.4454428 2.8782968 11.287693 -235.20592 0 2667800 -235.20597 -235.20597 -8.1256559 -10.231637 -9.9513368 -4.193994 -235.20597 0 2667900 -235.206 -235.206 -3.4852195 -0.90818877 -1.2693274 -8.2781422 -235.206 0 2668000 -235.20603 -235.20603 4.0579124 1.8595028 2.1664854 8.1477489 -235.20603 0 2668100 -235.20606 -235.20606 -5.9983902 -7.5253187 -7.3233089 -3.1465429 -235.20606 0 2668200 -235.20608 -235.20608 -2.8349242 -0.714008 -1.0099387 -6.7808257 -235.20608 0 2668300 -235.2061 -235.2061 3.3617529 1.7650869 1.9880742 6.3320978 -235.2061 0 2668400 -235.20611 -235.20611 -4.696403 -5.858567 -5.705548 -2.5250939 -235.20611 0 2668500 -235.20613 -235.20613 -1.9786157 -0.25452497 -0.49397027 -5.1873519 -235.20613 0 2668600 -235.20614 -235.20614 2.851236 1.4630877 1.6565506 5.4340697 -235.20614 0 2668700 -235.20615 -235.20615 -3.7852974 -4.7816291 -4.6504709 -1.9237923 -235.20615 0 2668800 -235.20616 -235.20616 -1.4627116 0.019100353 -0.18595481 -4.2212803 -235.20616 0 2668900 -235.20617 -235.20617 2.7415922 1.5717141 1.7350436 4.9180188 -235.20617 0 2669000 -235.20618 -235.20618 -2.9516718 -3.8513718 -3.7326173 -1.2710263 -235.20618 0 2669100 -235.20618 -235.20618 -1.0734334 0.3422582 0.14710547 -3.7096639 -235.20618 0 2669200 -235.20619 -235.20619 2.3894604 1.2983137 1.4503156 4.4197518 -235.20619 0 2669300 -235.20625 -235.20625 -3.8453976 -6.4010861 -6.0559773 0.92087068 -235.20625 0 2669400 -235.20634 -235.20634 0.2032572 0.036996756 0.061239703 0.51153515 -235.20634 0 2669500 -235.20634 -235.20634 -3.7193862 -4.1922947 -3.0103417 -3.9555223 -235.20634 0 2669600 -235.20634 -235.20634 -0.32285041 -0.17106431 -0.38730787 -0.41017906 -235.20634 0 2669700 -235.20634 -235.20634 0.02026446 0.022477738 0.0088098217 0.02950582 -235.20634 0 2669800 -235.20634 -235.20634 0.023104774 -0.0025446809 0.05067105 0.021187952 -235.20634 0 2669846 -235.20634 -235.20634 0.0056988699 0.0044386683 0.0038962554 0.0087616859 -235.20634 0 Loop time of 1.73799 on 1 procs for 2365 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201354709 -235.206344252 -235.206344252 Force two-norm initial, final = 1.10833 2.8369e-05 Force max component initial, final = 0.961789 1.87943e-05 Final line search alpha, max atom move = 1 1.87943e-05 Iterations, force evaluations = 2365 4729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6612 | 0.6612 | 0.6612 | 0.0 | 38.04 Neigh | 0.81548 | 0.81548 | 0.81548 | 0.0 | 46.92 Comm | 0.11632 | 0.11632 | 0.11632 | 0.0 | 6.69 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.03 Modify | 0.0019925 | 0.0019925 | 0.0019925 | 0.0 | 0.11 Other | | 0.1426 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 3105 Dangerous builds = 2779 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2669846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2669846 -235.18692 -235.18692 320.7545 231.88688 214.35777 516.01885 -235.18692 0 2669900 -235.1928 -235.1928 -22.218028 -19.962523 -20.230723 -26.460837 -235.1928 0 2670000 -235.19307 -235.19307 -7.7264034 -16.430798 -15.626188 8.8777759 -235.19307 0 2670100 -235.19324 -235.19324 6.3105182 10.216185 9.8628967 -1.1475271 -235.19324 0 2670200 -235.19338 -235.19338 -40.627274 -19.693175 -21.789085 -80.399562 -235.19338 0 2670300 -235.19371 -235.19371 2.45997 4.0897279 3.9608795 -0.67069725 -235.19371 0 2670400 -235.19373 -235.19373 -4.4295191 -3.8044727 -3.8681908 -5.6158939 -235.19373 0 2670500 -235.19374 -235.19374 -1.8107334 -3.8390756 -3.6713477 2.078223 -235.19374 0 2670600 -235.19387 -235.19387 -8.5977207 -9.0751051 -8.6540932 -8.0639636 -235.19387 0 2670700 -235.19393 -235.19393 2.1544199 -1.6950844 -1.3694944 9.5278386 -235.19393 0 2670800 -235.19395 -235.19395 -3.006972 -1.0081825 -4.6102492 -3.4024843 -235.19395 0 2670900 -235.19396 -235.19396 -0.11328278 0.2255853 0.081188883 -0.64662252 -235.19396 0 2671000 -235.19396 -235.19396 -1.3609057 -2.1638385 -0.67230283 -1.246576 -235.19396 0 2671100 -235.19396 -235.19396 0.48568274 0.035687529 0.81499255 0.60636814 -235.19396 0 2671200 -235.19396 -235.19396 -0.044878518 -0.036191039 -0.053021125 -0.04542339 -235.19396 0 2671300 -235.19396 -235.19396 -5.0070625e-06 6.7370415e-05 -4.092882e-05 -4.1462783e-05 -235.19396 0 2671330 -235.19396 -235.19396 -9.2713358e-05 -8.6551987e-05 -9.6292122e-05 -9.5295965e-05 -235.19396 0 Loop time of 0.794225 on 1 procs for 1484 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.186920188 -235.193960774 -235.193960774 Force two-norm initial, final = 1.30999 3.73889e-07 Force max component initial, final = 1.10755 2.06832e-07 Final line search alpha, max atom move = 1 2.06832e-07 Iterations, force evaluations = 1484 2968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35261 | 0.35261 | 0.35261 | 0.0 | 44.40 Neigh | 0.31566 | 0.31566 | 0.31566 | 0.0 | 39.74 Comm | 0.049213 | 0.049213 | 0.049213 | 0.0 | 6.20 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.03 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.15 Other | | 0.07527 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1446 Dangerous builds = 1278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2671330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2671330 -235.19187 -235.19187 272.20339 212.31069 201.12559 403.1739 -235.19187 0 2671400 -235.1946 -235.1946 -9.2147311 -8.2296076 -8.2162576 -11.198328 -235.1946 0 2671500 -235.19464 -235.19464 -2.7027731 -5.7437891 -5.7506185 3.3860884 -235.19464 0 2671600 -235.19466 -235.19466 2.4619095 3.982109 3.9851542 -0.58153471 -235.19466 0 2671700 -235.19468 -235.19468 -4.5378527 -3.9557471 -3.9498984 -5.7079127 -235.19468 0 2671800 -235.19469 -235.19469 -1.8740178 -3.911432 -3.9156997 2.2050782 -235.19469 0 2671900 -235.1947 -235.1947 2.4649819 3.4841965 3.4852805 0.42546857 -235.1947 0 2672000 -235.19471 -235.19471 -3.2918136 -2.7497014 -2.7452118 -4.3805278 -235.19471 0 2672100 -235.19472 -235.19472 -1.4966013 -3.1652858 -3.1686845 1.8441665 -235.19472 0 2672200 -235.19473 -235.19473 2.8458665 3.5731504 3.5729353 1.3915139 -235.19473 0 2672300 -235.19474 -235.19474 -2.8379002 -2.1452666 -2.1408186 -4.2276155 -235.19474 0 2672400 -235.19475 -235.19475 -0.26884299 -1.6514059 -1.6549527 2.4998296 -235.19475 0 2672500 -235.19485 -235.19485 1.7904475 3.8865659 0.25434967 1.2304269 -235.19485 0 2672600 -235.19485 -235.19485 -0.11451371 -0.12200785 -0.12238901 -0.099144261 -235.19485 0 2672700 -235.19486 -235.19486 0.13947871 -0.0067752054 0.16360616 0.26160518 -235.19486 0 2672800 -235.19486 -235.19486 -0.0008692534 -0.0050136599 -0.00067925587 0.0030851556 -235.19486 0 2672830 -235.19486 -235.19486 -0.010676853 -0.011231143 -0.0055385843 -0.01526083 -235.19486 0 Loop time of 1.16684 on 1 procs for 1500 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191867954 -235.194855273 -235.194855273 Force two-norm initial, final = 1.07613 4.40169e-05 Force max component initial, final = 0.865786 3.27717e-05 Final line search alpha, max atom move = 1 3.27717e-05 Iterations, force evaluations = 1500 3000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47239 | 0.47239 | 0.47239 | 0.0 | 40.48 Neigh | 0.51463 | 0.51463 | 0.51463 | 0.0 | 44.10 Comm | 0.085857 | 0.085857 | 0.085857 | 0.0 | 7.36 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.11 Other | | 0.0924 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1866 Dangerous builds = 1682 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2672830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2672830 -235.19591 -235.19591 215.62202 171.43811 176.47789 298.95005 -235.19591 0 2672900 -235.19716 -235.19716 -2.0063045 -4.2619002 -4.2139648 2.4569514 -235.19716 0 2673000 -235.19717 -235.19717 2.6335443 3.5027231 3.4840015 0.91390816 -235.19717 0 2673100 -235.19718 -235.19718 -2.7955494 -2.0653512 -2.0704427 -4.2508545 -235.19718 0 2673200 -235.19722 -235.19722 -0.50882292 0.19097232 0.18369899 -1.9011401 -235.19722 0 2673300 -235.19725 -235.19725 1.1774699 2.6686996 3.246648 -2.3829379 -235.19725 0 2673400 -235.19726 -235.19726 -0.019873253 0.028425825 -0.25204447 0.16399888 -235.19726 0 2673500 -235.19726 -235.19726 0.11739111 0.17823911 0.21047911 -0.036544879 -235.19726 0 2673600 -235.19726 -235.19726 -0.044337784 -0.10121159 -0.011504982 -0.020296784 -235.19726 0 2673700 -235.19726 -235.19726 -0.011875573 -0.044715634 -0.016558113 0.025647029 -235.19726 0 2673800 -235.19726 -235.19726 -0.0058802233 -0.00053990457 -0.0098459325 -0.0072548329 -235.19726 0 2673807 -235.19726 -235.19726 0.0017087433 -0.0011478784 0.0016358216 0.0046382868 -235.19726 0 Loop time of 0.423116 on 1 procs for 977 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19590869 -235.197259937 -235.197259937 Force two-norm initial, final = 0.835227 2.05776e-05 Force max component initial, final = 0.642204 9.96479e-06 Final line search alpha, max atom move = 1 9.96479e-06 Iterations, force evaluations = 977 1953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21125 | 0.21125 | 0.21125 | 0.0 | 49.93 Neigh | 0.13875 | 0.13875 | 0.13875 | 0.0 | 32.79 Comm | 0.026195 | 0.026195 | 0.026195 | 0.0 | 6.19 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.18 Other | | 0.04604 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 700 Dangerous builds = 610 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2673807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2673807 -235.1984 -235.1984 172.79095 140.41816 140.28062 237.67408 -235.1984 0 2673900 -235.19909 -235.19909 -3.0402141 -6.6277418 -6.5250718 4.0321715 -235.19909 0 2674000 -235.19912 -235.19912 2.5198242 4.1656536 4.1175736 -0.72375469 -235.19912 0 2674100 -235.19914 -235.19914 -4.3732311 -3.7855907 -3.7929468 -5.5411557 -235.19914 0 2674200 -235.1992 -235.1992 -0.21150071 -2.1860933 -2.1357672 3.6873583 -235.1992 0 2674300 -235.19923 -235.19923 -0.10176577 0.0098507897 -0.06021208 -0.25493602 -235.19923 0 2674400 -235.19923 -235.19923 -0.063332079 -0.21107969 -0.040796837 0.061880292 -235.19923 0 2674500 -235.19923 -235.19923 -0.016461207 -0.011462197 -0.018449561 -0.019471863 -235.19923 0 2674575 -235.19923 -235.19923 -0.0046053493 -0.012179525 -0.01374609 0.012109568 -235.19923 0 Loop time of 0.417333 on 1 procs for 768 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198400184 -235.199231093 -235.199231093 Force two-norm initial, final = 0.668152 4.74968e-05 Force max component initial, final = 0.510716 2.9543e-05 Final line search alpha, max atom move = 1 2.9543e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.189 | 0.189 | 0.189 | 0.0 | 45.29 Neigh | 0.1588 | 0.1588 | 0.1588 | 0.0 | 38.05 Comm | 0.02668 | 0.02668 | 0.02668 | 0.0 | 6.39 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.16 Other | | 0.04207 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 776 Dangerous builds = 719 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2674575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2674575 -235.20011 -235.20011 112.88622 91.117928 92.276344 155.2644 -235.20011 0 2674600 -235.20041 -235.20041 -1.7699611 -4.3478982 -4.0052785 3.0432932 -235.20041 0 2674700 -235.20045 -235.20045 -0.39194559 -0.7719571 -0.7521055 0.34822584 -235.20045 0 2674800 -235.20045 -235.20045 0.21440747 0.40647936 0.55765402 -0.32091098 -235.20045 0 2674900 -235.20045 -235.20045 -0.16435068 -0.16859934 -0.27017828 -0.05427441 -235.20045 0 2675000 -235.20045 -235.20045 0.0039186542 0.0037690121 0.0054859292 0.0025010212 -235.20045 0 2675100 -235.20045 -235.20045 0.0025211183 0.0020734367 -0.00035719907 0.0058471171 -235.20045 0 2675200 -235.20045 -235.20045 0.00077468481 0.0025147185 0.0004647477 -0.00065541173 -235.20045 0 2675266 -235.20045 -235.20045 0.0012598487 -0.0019282293 0.00069624236 0.0050115329 -235.20045 0 Loop time of 0.284335 on 1 procs for 691 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20011252 -235.200451633 -235.200451633 Force two-norm initial, final = 0.436548 1.31146e-05 Force max component initial, final = 0.333707 1.07717e-05 Final line search alpha, max atom move = 1 1.07717e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19987 | 0.19987 | 0.19987 | 0.0 | 70.29 Neigh | 0.033297 | 0.033297 | 0.033297 | 0.0 | 11.71 Comm | 0.013468 | 0.013468 | 0.013468 | 0.0 | 4.74 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.05 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.21 Other | | 0.03698 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 148 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2675266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2675266 -235.2008 -235.2008 49.485643 39.185083 40.293095 68.97875 -235.2008 0 2675300 -235.20086 -235.20086 -0.27561551 -0.17917246 -0.65004483 0.0023707526 -235.20086 0 2675400 -235.20087 -235.20087 0.39388797 0.48244258 0.41667608 0.28254525 -235.20087 0 2675500 -235.20087 -235.20087 -0.062611176 -0.076410554 -0.053680681 -0.057742294 -235.20087 0 2675600 -235.20087 -235.20087 -0.022907692 0.022845895 -0.070640264 -0.020928706 -235.20087 0 2675700 -235.20087 -235.20087 0.0030330883 0.0044381907 0.015453306 -0.010792232 -235.20087 0 2675728 -235.20087 -235.20087 0.0029437585 0.0028624087 -0.0003852105 0.0063540773 -235.20087 0 Loop time of 0.148641 on 1 procs for 462 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200800847 -235.200866903 -235.200866903 Force two-norm initial, final = 0.192055 1.52414e-05 Force max component initial, final = 0.148276 1.36588e-05 Final line search alpha, max atom move = 1 1.36588e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11429 | 0.11429 | 0.11429 | 0.0 | 76.89 Neigh | 0.0050793 | 0.0050793 | 0.0050793 | 0.0 | 3.42 Comm | 0.0066948 | 0.0066948 | 0.0066948 | 0.0 | 4.50 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.05 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.25 Other | | 0.02213 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2675728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2675728 -235.20082 -235.20082 -5.9796582 -4.7817084 -4.813927 -8.3433391 -235.20082 0 2675800 -235.20082 -235.20082 0.51152174 0.46640453 0.54330049 0.52486021 -235.20082 0 2675900 -235.20082 -235.20082 0.022203339 -0.010920555 0.051395735 0.026134836 -235.20082 0 2676000 -235.20082 -235.20082 0.0035861083 0.0027067585 0.0023835037 0.0056680628 -235.20082 0 2676100 -235.20082 -235.20082 -0.00042832386 -0.006603444 0.0069320424 -0.00161357 -235.20082 0 2676200 -235.20082 -235.20082 -6.0111876e-05 5.8572392e-05 -8.4304906e-05 -0.00015460311 -235.20082 0 2676300 -235.20082 -235.20082 -9.3961025e-05 -7.9167784e-05 -8.8607991e-05 -0.0001141073 -235.20082 0 2676400 -235.20082 -235.20082 -1.0679574e-08 2.7212408e-08 -1.3665044e-08 -4.5586086e-08 -235.20082 0 2676427 -235.20082 -235.20082 1.1581834e-06 1.1906031e-06 1.3431449e-06 9.4080229e-07 -235.20082 0 Loop time of 0.248024 on 1 procs for 699 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200823072 -235.200824068 -235.200824068 Force two-norm initial, final = 0.02322 4.36224e-09 Force max component initial, final = 0.0179358 2.88736e-09 Final line search alpha, max atom move = 1 2.88736e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18769 | 0.18769 | 0.18769 | 0.0 | 75.68 Neigh | 0.010586 | 0.010586 | 0.010586 | 0.0 | 4.27 Comm | 0.0096149 | 0.0096149 | 0.0096149 | 0.0 | 3.88 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.05 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.24 Other | | 0.03942 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 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 : 2676427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2676427 -235.20016 -235.20016 -61.604215 -49.265479 -50.48266 -85.064505 -235.20016 0 2676500 -235.20022 -235.20022 -4.4042141 -1.7057682 -1.7870373 -9.7198369 -235.20022 0 2676600 -235.20024 -235.20024 3.0721537 1.9643205 1.9929853 5.2591551 -235.20024 0 2676700 -235.20026 -235.20026 -0.28370668 -1.4388596 -0.46169962 1.0494392 -235.20026 0 2676800 -235.20026 -235.20026 0.040834005 -0.3238061 0.0071658482 0.43914227 -235.20026 0 2676900 -235.20026 -235.20026 0.065795747 0.045002218 0.014829934 0.13755509 -235.20026 0 2677000 -235.20026 -235.20026 0.036138234 0.009387538 0.032100792 0.066926372 -235.20026 0 2677100 -235.20026 -235.20026 0.041402905 0.010980688 0.03604069 0.077187338 -235.20026 0 2677200 -235.20026 -235.20026 0.0016723743 -0.008248494 -0.0054128824 0.018678499 -235.20026 0 2677220 -235.20026 -235.20026 -5.4325108e-05 0.0004060071 -0.00040551231 -0.00016347011 -235.20026 0 Loop time of 0.336403 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200162656 -235.200263116 -235.200263116 Force two-norm initial, final = 0.238484 4.74027e-06 Force max component initial, final = 0.182863 1.77312e-06 Final line search alpha, max atom move = 1 1.77312e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18305 | 0.18305 | 0.18305 | 0.0 | 54.42 Neigh | 0.091783 | 0.091783 | 0.091783 | 0.0 | 27.28 Comm | 0.020317 | 0.020317 | 0.020317 | 0.0 | 6.04 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.05 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.20 Other | | 0.04042 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 472 Dangerous builds = 432 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2677220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2677220 -235.19846 -235.19846 -125.60809 -103.12988 -103.28302 -170.41136 -235.19846 0 2677300 -235.1987 -235.1987 4.5026719 9.1636917 9.0377553 -4.6934311 -235.1987 0 2677400 -235.19878 -235.19878 -5.2843981 -4.5518233 -4.561554 -6.7398171 -235.19878 0 2677500 -235.19881 -235.19881 -2.8963639 -5.5769132 -5.5088211 2.3966426 -235.19881 0 2677600 -235.19885 -235.19885 -12.231587 -14.014909 -11.009203 -11.670649 -235.19885 0 2677700 -235.19887 -235.19887 0.1195951 0.007634612 -0.59763266 0.94878335 -235.19887 0 2677800 -235.19887 -235.19887 -0.32249395 -0.28382578 -0.16071688 -0.52293919 -235.19887 0 2677900 -235.19887 -235.19887 -0.0071902623 -0.049782452 -0.039057411 0.067269075 -235.19887 0 2678000 -235.19887 -235.19887 -0.00040225719 -0.00035690679 -0.0013017796 0.00045191485 -235.19887 0 2678100 -235.19887 -235.19887 -0.0043706218 -0.0046793234 -0.0037176419 -0.0047149001 -235.19887 0 2678200 -235.19887 -235.19887 -0.00075020972 0.0015449919 -0.0014375869 -0.0023580342 -235.19887 0 2678300 -235.19887 -235.19887 0.0029316473 0.0018508864 0.0033666065 0.0035774489 -235.19887 0 2678400 -235.19887 -235.19887 7.1901753e-07 3.8682305e-05 -2.891879e-05 -7.6064627e-06 -235.19887 0 2678413 -235.19887 -235.19887 6.839206e-05 4.9370358e-05 0.00010587307 4.9932753e-05 -235.19887 0 Loop time of 0.94751 on 1 procs for 1193 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19845781 -235.198871768 -235.198871768 Force two-norm initial, final = 0.484113 2.735e-07 Force max component initial, final = 0.366306 2.2755e-07 Final line search alpha, max atom move = 1 2.2755e-07 Iterations, force evaluations = 1193 2385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54745 | 0.54745 | 0.54745 | 0.0 | 57.78 Neigh | 0.2017 | 0.2017 | 0.2017 | 0.0 | 21.29 Comm | 0.097275 | 0.097275 | 0.097275 | 0.0 | 10.27 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.11 Other | | 0.09979 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 740 Dangerous builds = 699 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2678413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2678413 -235.19584 -235.19584 -184.40058 -153.13694 -151.41178 -248.65302 -235.19584 0 2678500 -235.19641 -235.19641 -19.706844 -25.719855 -25.586919 -7.8137577 -235.19641 0 2678600 -235.19657 -235.19657 -7.0835403 -2.7839863 -2.8360703 -15.630564 -235.19657 0 2678700 -235.19663 -235.19663 6.32258 4.4643614 4.4738394 10.029539 -235.19663 0 2678800 -235.19666 -235.19666 -6.0833608 -7.615521 -7.5821652 -3.0523962 -235.19666 0 2678900 -235.19667 -235.19667 -1.8669233 -0.29261062 -0.31090202 -4.9972573 -235.19667 0 2679000 -235.19668 -235.19668 2.9830868 1.875524 1.8831138 5.1906224 -235.19668 0 2679100 -235.19669 -235.19669 -2.5318356 -3.3513336 -3.335181 -0.90899222 -235.19669 0 2679200 -235.19676 -235.19676 -2.1586085 -2.0162102 -1.8459323 -2.6136831 -235.19676 0 2679300 -235.19676 -235.19676 0.10344877 0.10331911 0.11370059 0.093326619 -235.19676 0 2679400 -235.19676 -235.19676 0.1525765 0.047030601 0.18128053 0.22941835 -235.19676 0 2679500 -235.19676 -235.19676 0.063526857 0.054556186 0.053669393 0.082354993 -235.19676 0 2679600 -235.19676 -235.19676 0.0019004564 0.0011044411 0.0050811741 -0.00048424603 -235.19676 0 2679675 -235.19676 -235.19676 -0.001586445 -0.0051189873 -0.00041409117 0.00077374355 -235.19676 0 Loop time of 0.977407 on 1 procs for 1262 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195841685 -235.196760099 -235.196760099 Force two-norm initial, final = 0.709604 1.7883e-05 Force max component initial, final = 0.534405 1.09995e-05 Final line search alpha, max atom move = 1 1.09995e-05 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44756 | 0.44756 | 0.44756 | 0.0 | 45.79 Neigh | 0.39701 | 0.39701 | 0.39701 | 0.0 | 40.62 Comm | 0.048873 | 0.048873 | 0.048873 | 0.0 | 5.00 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.12 Other | | 0.08255 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1358 Dangerous builds = 1280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2679675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2679675 -235.19305 -235.19305 -214.86696 -171.62836 -180.8518 -292.12072 -235.19305 0 2679700 -235.19344 -235.19344 -18.652969 -5.8214109 -5.838137 -44.29936 -235.19344 0 2679800 -235.19398 -235.19398 17.093487 13.962228 13.930031 23.388203 -235.19398 0 2679900 -235.19413 -235.19413 -10.846205 -14.031021 -14.055519 -4.4520762 -235.19413 0 2680000 -235.1942 -235.1942 -5.0576533 -2.0396203 -2.0085468 -11.124793 -235.1942 0 2680100 -235.19423 -235.19423 4.7619295 3.208579 3.1901915 7.8870179 -235.19423 0 2680200 -235.19425 -235.19425 -4.9596554 -6.2307595 -6.2416739 -2.4065328 -235.19425 0 2680300 -235.19426 -235.19426 -1.8707235 -0.31678908 -0.29979674 -4.9955846 -235.19426 0 2680400 -235.19434 -235.19434 4.738227 1.9226562 1.8326371 10.459388 -235.19434 0 2680500 -235.19437 -235.19437 4.6437706 2.8004492 2.7752805 8.3555823 -235.19437 0 2680600 -235.19438 -235.19438 -0.077807617 -0.31493113 0.097462082 -0.015953805 -235.19438 0 2680700 -235.19438 -235.19438 -0.28136682 -0.25563584 -0.064311293 -0.52415332 -235.19438 0 2680800 -235.19438 -235.19438 -0.076750237 0.0067221388 -0.059955862 -0.17701699 -235.19438 0 2680900 -235.19438 -235.19438 -0.047381823 -0.014710011 -0.1045646 -0.022870857 -235.19438 0 2681000 -235.19438 -235.19438 -0.034096585 -0.064852875 -0.051731802 0.014294922 -235.19438 0 2681100 -235.19438 -235.19438 0.036866312 0.086588535 0.040174351 -0.016163951 -235.19438 0 2681200 -235.19438 -235.19438 0.0033066261 0.004797436 0.0035391289 0.0015833134 -235.19438 0 2681300 -235.19438 -235.19438 0.011832087 0.016699775 0.010823445 0.0079730401 -235.19438 0 2681400 -235.19438 -235.19438 0.0016575923 0.0020073854 0.0019511655 0.0010142259 -235.19438 0 2681500 -235.19438 -235.19438 -0.0011325153 -0.0016118722 -0.0017045259 -8.1147702e-05 -235.19438 0 2681600 -235.19438 -235.19438 -0.0010807242 -0.0011901733 -0.0011816662 -0.00087033294 -235.19438 0 2681700 -235.19438 -235.19438 -9.3442079e-06 -9.2036669e-06 -9.1805526e-06 -9.6484041e-06 -235.19438 0 2681800 -235.19438 -235.19438 -3.1922057e-07 -3.4540532e-07 -2.2752166e-07 -3.8473472e-07 -235.19438 0 2681900 -235.19438 -235.19438 2.4347304e-06 2.3737616e-06 2.4248875e-06 2.5055421e-06 -235.19438 0 2682000 -235.19438 -235.19438 -1.8888902e-08 1.1318099e-07 1.0501213e-07 -2.7485983e-07 -235.19438 0 2682072 -235.19438 -235.19438 3.190866e-08 1.5182937e-08 1.3534157e-08 6.7008886e-08 -235.19438 0 Loop time of 1.40295 on 1 procs for 2397 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19304693 -235.194376539 -235.194376539 Force two-norm initial, final = 0.828185 1.96218e-10 Force max component initial, final = 0.627675 1.4397e-10 Final line search alpha, max atom move = 1 1.4397e-10 Iterations, force evaluations = 2397 4791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74028 | 0.74028 | 0.74028 | 0.0 | 52.77 Neigh | 0.33259 | 0.33259 | 0.33259 | 0.0 | 23.71 Comm | 0.082767 | 0.082767 | 0.082767 | 0.0 | 5.90 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.03 Modify | 0.0022027 | 0.0022027 | 0.0022027 | 0.0 | 0.16 Other | | 0.2447 | | | 17.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 1467 Dangerous builds = 1392 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2682072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2682072 -235.19192 -235.19192 -252.3093 -196.36352 -195.00109 -365.56329 -235.19192 0 2682100 -235.19292 -235.19292 -25.344928 -49.389218 -47.672434 21.026868 -235.19292 0 2682200 -235.19463 -235.19463 -10.963122 -13.807815 -13.540492 -5.5410587 -235.19463 0 2682300 -235.1947 -235.1947 -5.0480522 -1.5865186 -1.9592761 -11.598362 -235.1947 0 2682400 -235.19474 -235.19474 5.4638672 3.1329576 3.3951937 9.8634504 -235.19474 0 2682500 -235.19478 -235.19478 -6.6709926 -8.411863 -8.243853 -3.3572619 -235.19478 0 2682600 -235.19481 -235.19481 -3.2848666 -1.0074799 -1.2569071 -7.5902128 -235.19481 0 2682700 -235.19483 -235.19483 3.7295646 2.1317986 2.3139687 6.7429265 -235.19483 0 2682800 -235.19494 -235.19494 -2.5944543 -4.7514549 -4.5270969 1.4951891 -235.19494 0 2682900 -235.19504 -235.19504 2.244744 2.5868739 -1.1827707 5.3301287 -235.19504 0 2683000 -235.19504 -235.19504 -1.2174476 -0.9268857 -1.385551 -1.3399061 -235.19504 0 2683100 -235.19504 -235.19504 0.4836716 0.33619164 0.56633983 0.54848332 -235.19504 0 2683200 -235.19504 -235.19504 0.019303258 0.059862026 -0.0055319533 0.0035797027 -235.19504 0 2683300 -235.19504 -235.19504 0.00034287278 -0.00026135627 -0.00026340592 0.0015533805 -235.19504 0 2683400 -235.19504 -235.19504 0.0038230504 0.0034402261 0.0022749025 0.0057540224 -235.19504 0 2683481 -235.19504 -235.19504 2.8158429e-05 -9.3862408e-05 7.6720259e-05 0.00010161744 -235.19504 0 Loop time of 0.889134 on 1 procs for 1409 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.19192238 -235.19504483 -235.19504483 Force two-norm initial, final = 0.98991 1.52322e-06 Force max component initial, final = 0.785252 3.24628e-07 Final line search alpha, max atom move = 0.5 1.62314e-07 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42677 | 0.42677 | 0.42677 | 0.0 | 48.00 Neigh | 0.32659 | 0.32659 | 0.32659 | 0.0 | 36.73 Comm | 0.057242 | 0.057242 | 0.057242 | 0.0 | 6.44 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0051332 | 0.0051332 | 0.0051332 | 0.0 | 0.58 Other | | 0.07319 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 1448 Dangerous builds = 1378 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2683481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2683481 -235.20475 -235.20475 -291.23717 -210.1861 -201.25294 -462.27246 -235.20475 0 2683500 -235.20966 -235.20966 29.931019 3.6976136 4.5094364 81.586008 -235.20966 0 2683600 -235.21104 -235.21104 -2.6589429 -5.330627 -4.9833769 2.3371752 -235.21104 0 2683700 -235.21105 -235.21105 2.9382639 3.5224476 3.4535603 1.8387838 -235.21105 0 2683800 -235.21113 -235.21113 -0.64716774 -2.2602329 -2.0663967 2.3851264 -235.21113 0 2683900 -235.21117 -235.21117 0.42415306 0.088482351 0.12910482 1.054872 -235.21117 0 2684000 -235.2112 -235.2112 -0.27832674 -0.78335886 -0.60877917 0.55715782 -235.2112 0 2684100 -235.2112 -235.2112 0.050285321 0.025938144 0.047671695 0.077246126 -235.2112 0 2684200 -235.2112 -235.2112 0.085030619 0.21171435 0.035026513 0.0083509938 -235.2112 0 2684300 -235.2112 -235.2112 -0.0068574547 -0.071203867 -0.0046361582 0.055267661 -235.2112 0 2684400 -235.2112 -235.2112 0.0049251074 0.0044655637 0.0024725061 0.0078372524 -235.2112 0 2684500 -235.2112 -235.2112 -0.0073263062 -0.0084539902 -0.0074898228 -0.0060351055 -235.2112 0 2684548 -235.2112 -235.2112 -0.0040068667 -0.0043489242 -0.0036989145 -0.0039727615 -235.2112 0 Loop time of 0.504784 on 1 procs for 1067 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204747956 -235.211195974 -235.211195974 Force two-norm initial, final = 1.18202 1.49851e-05 Force max component initial, final = 0.992594 9.33395e-06 Final line search alpha, max atom move = 1 9.33395e-06 Iterations, force evaluations = 1067 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27364 | 0.27364 | 0.27364 | 0.0 | 54.21 Neigh | 0.13782 | 0.13782 | 0.13782 | 0.0 | 27.30 Comm | 0.03938 | 0.03938 | 0.03938 | 0.0 | 7.80 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.18 Other | | 0.05288 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 610 Dangerous builds = 517 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2684548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2684548 -235.23588 -235.23588 -241.86795 -142.6562 -177.11035 -405.8373 -235.23588 0 2684600 -235.23928 -235.23928 16.462229 11.512504 11.565007 26.309176 -235.23928 0 2684700 -235.23984 -235.23984 -3.0636133 -6.7230274 -6.764072 4.2962594 -235.23984 0 2684800 -235.23987 -235.23987 2.5147059 4.4813524 4.506022 -1.4432567 -235.23987 0 2684900 -235.2399 -235.2399 -5.3864708 -4.67049 -4.6829013 -6.8060212 -235.2399 0 2685000 -235.23992 -235.23992 -1.993028 -4.2555171 -4.2783302 2.5547632 -235.23992 0 2685100 -235.23993 -235.23993 2.3767733 3.723103 3.7415773 -0.33436041 -235.23993 0 2685200 -235.23995 -235.23995 -4.2132392 -3.580577 -3.5896625 -5.4694782 -235.23995 0 2685300 -235.23996 -235.23996 -1.8077183 -3.7207851 -3.7405452 2.0381754 -235.23996 0 2685400 -235.23997 -235.23997 2.3767159 3.4112069 3.4272903 0.29165044 -235.23997 0 2685500 -235.23998 -235.23998 -3.3782201 -2.7940603 -2.8005856 -4.5400144 -235.23998 0 2685600 -235.23999 -235.23999 -1.4886392 -3.1698523 -3.1868588 1.8907936 -235.23999 0 2685700 -235.24 -235.24 2.5753544 3.3997243 3.4148039 0.91153514 -235.24 0 2685800 -235.24001 -235.24001 -2.8881203 -2.2631678 -2.2677079 -4.1334851 -235.24001 0 2685900 -235.24001 -235.24001 -1.4072096 -2.8685229 -2.8836893 1.5305835 -235.24001 0 2686000 -235.24002 -235.24002 2.9044727 3.5157091 3.5301618 1.6675472 -235.24002 0 2686100 -235.24003 -235.24003 -2.7635557 -1.9726838 -1.9755499 -4.3424334 -235.24003 0 2686200 -235.24015 -235.24015 0.13229757 -0.083123324 -0.08399136 0.56400738 -235.24015 0 2686300 -235.24016 -235.24016 -0.59796267 -0.67193271 -1.2592136 0.13725826 -235.24016 0 2686400 -235.24016 -235.24016 0.50204595 0.42041872 0.50065934 0.58505979 -235.24016 0 2686500 -235.24016 -235.24016 0.030054839 -0.067604043 0.082141489 0.075627073 -235.24016 0 2686560 -235.24016 -235.24016 0.0032069057 0.0003030599 9.0289093e-05 0.0092273682 -235.24016 0 Loop time of 1.60483 on 1 procs for 2012 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.235878923 -235.240164807 -235.240164807 Force two-norm initial, final = 1.00652 2.04418e-05 Force max component initial, final = 0.870975 1.98064e-05 Final line search alpha, max atom move = 1 1.98064e-05 Iterations, force evaluations = 2012 4024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5399 | 0.5399 | 0.5399 | 0.0 | 33.64 Neigh | 0.745 | 0.745 | 0.745 | 0.0 | 46.42 Comm | 0.09896 | 0.09896 | 0.09896 | 0.0 | 6.17 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.02 Modify | 0.001791 | 0.001791 | 0.001791 | 0.0 | 0.11 Other | | 0.2188 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 2834 Dangerous builds = 2594 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2686560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2686560 -235.2682 -235.2682 -198.34281 -107.44526 -155.74251 -331.84065 -235.2682 0 2686600 -235.27024 -235.27024 4.2926833 8.6907752 9.5781528 -5.3908783 -235.27024 0 2686700 -235.27041 -235.27041 -7.790386 -6.8548101 -6.7238821 -9.7924657 -235.27041 0 2686800 -235.27048 -235.27048 -1.4636378 -5.1865131 -5.8476553 6.6432552 -235.27048 0 2686900 -235.27052 -235.27052 1.9635206 4.3243246 4.7575071 -3.1912697 -235.27052 0 2687000 -235.27074 -235.27074 -0.19180142 0.10901533 0.16240895 -0.84682855 -235.27074 0 2687100 -235.27076 -235.27076 0.066041405 2.1350577 -4.6894378 2.7525043 -235.27076 0 2687200 -235.27076 -235.27076 -0.035772896 -0.023463731 -0.1837514 0.09989644 -235.27076 0 2687300 -235.27076 -235.27076 0.060898211 -0.05215764 0.20847826 0.026374009 -235.27076 0 2687400 -235.27076 -235.27076 -0.045018602 -0.10441564 -0.063886662 0.033246499 -235.27076 0 2687500 -235.27076 -235.27076 -0.019664635 -0.020878643 -0.04621519 0.0080999268 -235.27076 0 2687573 -235.27076 -235.27076 0.0096245476 0.016137275 0.014407593 -0.0016712248 -235.27076 0 Loop time of 0.55998 on 1 procs for 1013 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.268204829 -235.270763975 -235.270763975 Force two-norm initial, final = 0.825451 4.69247e-05 Force max component initial, final = 0.71188 3.45975e-05 Final line search alpha, max atom move = 1 3.45975e-05 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28206 | 0.28206 | 0.28206 | 0.0 | 50.37 Neigh | 0.17167 | 0.17167 | 0.17167 | 0.0 | 30.66 Comm | 0.030399 | 0.030399 | 0.030399 | 0.0 | 5.43 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.15 Other | | 0.07486 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 840 Dangerous builds = 793 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2687573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2687573 -235.29379 -235.29379 -171.98296 -90.865093 -142.38861 -282.69517 -235.29379 0 2687600 -235.29488 -235.29488 3.8958539 9.0712935 10.882238 -8.26597 -235.29488 0 2687700 -235.29573 -235.29573 -13.081702 -11.564291 -10.911001 -16.769815 -235.29573 0 2687800 -235.29576 -235.29576 -0.68749143 -0.63989821 -0.835387 -0.58718909 -235.29576 0 2687900 -235.29576 -235.29576 0.056825458 0.033190499 0.027099165 0.11018671 -235.29576 0 2688000 -235.29577 -235.29577 0.041205964 0.040329014 0.15906545 -0.07577657 -235.29577 0 2688100 -235.29577 -235.29577 -0.014623059 -0.027200012 -0.01515387 -0.0015152935 -235.29577 0 2688200 -235.29577 -235.29577 -0.036279561 -0.029143045 -0.028152714 -0.051542924 -235.29577 0 2688300 -235.29577 -235.29577 -0.024825505 0.025141961 -0.060726173 -0.038892304 -235.29577 0 2688400 -235.29577 -235.29577 -0.0070874655 -0.0001266295 0.0057213844 -0.026857151 -235.29577 0 2688440 -235.29577 -235.29577 -0.0071708962 0.0060750106 -0.013817814 -0.013769885 -235.29577 0 Loop time of 0.334846 on 1 procs for 867 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.293794659 -235.295765034 -235.295765034 Force two-norm initial, final = 0.710689 4.73668e-05 Force max component initial, final = 0.606255 2.96285e-05 Final line search alpha, max atom move = 1 2.96285e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20736 | 0.20736 | 0.20736 | 0.0 | 61.93 Neigh | 0.060206 | 0.060206 | 0.060206 | 0.0 | 17.98 Comm | 0.019004 | 0.019004 | 0.019004 | 0.0 | 5.68 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.06 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.24 Other | | 0.04728 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 284 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2688440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2688440 -235.31456 -235.31456 -195.29735 -98.100553 -161.06973 -326.72176 -235.31456 0 2688500 -235.31638 -235.31638 -49.247956 -44.744758 -42.765565 -60.233545 -235.31638 0 2688600 -235.31747 -235.31747 -15.602982 -26.828102 -35.46534 15.484497 -235.31747 0 2688700 -235.31796 -235.31796 9.8623955 13.882993 17.168316 -1.4641228 -235.31796 0 2688800 -235.31826 -235.31826 -20.060444 -16.328832 -13.587064 -30.265435 -235.31826 0 2688900 -235.31841 -235.31841 -6.5343499 -10.9546 -14.691219 6.0427701 -235.31841 0 2689000 -235.3185 -235.3185 4.8079804 6.6304239 8.235821 -0.44230381 -235.3185 0 2689100 -235.31857 -235.31857 -9.2827133 -8.5278164 -8.0648509 -11.255473 -235.31857 0 2689200 -235.31862 -235.31862 -4.2132934 -6.9722825 -9.3666291 3.6990314 -235.31862 0 2689300 -235.31866 -235.31866 3.2682892 4.471968 5.5545302 -0.22163044 -235.31866 0 2689400 -235.31869 -235.31869 -6.6055721 -6.0782932 -5.7484459 -7.9899771 -235.31869 0 2689500 -235.31875 -235.31875 -15.983063 -23.861081 -30.899397 6.8112887 -235.31875 0 2689600 -235.31878 -235.31878 2.2920195 3.2130805 4.0474524 -0.38447454 -235.31878 0 2689700 -235.31879 -235.31879 -4.4535982 -4.009557 -3.7066013 -5.6446365 -235.31879 0 2689800 -235.31881 -235.31881 -1.872848 -3.2543062 -4.4762261 2.1119884 -235.31881 0 2689900 -235.31899 -235.31899 -31.945712 -34.364512 -37.069505 -24.40312 -235.31899 0 2690000 -235.31905 -235.31905 -0.52167995 -0.25872618 0.24409148 -1.5504051 -235.31905 0 2690100 -235.31906 -235.31906 0.95015279 1.3069251 1.096089 0.44744422 -235.31906 0 2690200 -235.31906 -235.31906 -0.25604222 0.093748299 -0.53480135 -0.32707361 -235.31906 0 2690300 -235.31906 -235.31906 -0.010552224 -0.09639938 0.028372897 0.036369811 -235.31906 0 2690400 -235.31906 -235.31906 -0.00010558968 -0.0012158594 0.00029876504 0.00060032534 -235.31906 0 2690478 -235.31906 -235.31906 1.6505072e-06 -0.00063895479 0.0004351792 0.00020872712 -235.31906 0 Loop time of 1.17159 on 1 procs for 2038 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 = -235.314564016 -235.319059543 -235.319059543 Force two-norm initial, final = 0.816062 1.94881e-06 Force max component initial, final = 0.700452 1.3686e-06 Final line search alpha, max atom move = 1 1.3686e-06 Iterations, force evaluations = 2038 4076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48806 | 0.48806 | 0.48806 | 0.0 | 41.66 Neigh | 0.49617 | 0.49617 | 0.49617 | 0.0 | 42.35 Comm | 0.078699 | 0.078699 | 0.078699 | 0.0 | 6.72 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.03 Modify | 0.0016885 | 0.0016885 | 0.0016885 | 0.0 | 0.14 Other | | 0.1067 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2519 Dangerous builds = 2238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2690478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2690478 -235.3425 -235.3425 -196.82543 -87.914987 -146.96293 -355.59838 -235.3425 0 2690500 -235.34814 -235.34814 17.313019 4.9099124 -8.1290899 55.158234 -235.34814 0 2690600 -235.34854 -235.34854 -23.201403 -26.439565 -31.195844 -11.9688 -235.34854 0 2690700 -235.34879 -235.34879 -8.0673476 -4.6324072 -0.55426676 -19.015369 -235.34879 0 2690800 -235.34896 -235.34896 9.0618259 5.6918846 1.7909037 19.702689 -235.34896 0 2690900 -235.3491 -235.3491 -13.90063 -15.841601 -18.681961 -7.1783274 -235.3491 0 2691000 -235.34919 -235.34919 -5.054937 -2.8827052 -0.30508515 -11.977021 -235.34919 0 2691100 -235.34927 -235.34927 6.0415499 3.7585078 1.1180176 13.248124 -235.34927 0 2691200 -235.34934 -235.34934 -9.9088868 -11.340701 -13.416637 -4.9693222 -235.34934 0 2691300 -235.34939 -235.34939 -3.6334234 -2.0630643 -0.20278742 -8.6344183 -235.34939 0 2691400 -235.34943 -235.34943 4.4934099 2.7755957 0.77236763 9.9322663 -235.34943 0 2691500 -235.34947 -235.34947 -7.6539697 -8.7227763 -10.277493 -3.9616401 -235.34947 0 2691600 -235.3495 -235.3495 -2.8895394 -1.6376131 -0.14744437 -6.8835609 -235.3495 0 2691700 -235.34953 -235.34953 3.6541527 2.2459574 0.58920179 8.1272989 -235.34953 0 2691800 -235.34956 -235.34956 -6.2772906 -7.13845 -8.3999845 -3.2934372 -235.34956 0 2691900 -235.34976 -235.34976 1.9055832 4.8543521 8.7742384 -7.9118409 -235.34976 0 2692000 -235.34996 -235.34996 -1.9488016 -3.849734 -5.1578102 3.1611395 -235.34996 0 2692100 -235.34997 -235.34997 -0.16715356 -0.084570792 -0.3333253 -0.083564593 -235.34997 0 2692200 -235.34997 -235.34997 0.11200719 0.25468528 -0.17835206 0.25968836 -235.34997 0 2692300 -235.34997 -235.34997 0.023516652 0.0038817322 -0.047008551 0.11367677 -235.34997 0 2692400 -235.34997 -235.34997 0.027823435 0.035400693 0.0043779544 0.043691659 -235.34997 0 2692500 -235.34997 -235.34997 0.006372721 0.012327906 0.0015286931 0.0052615633 -235.34997 0 2692600 -235.34997 -235.34997 0.013075302 -0.0023778758 0.0057736497 0.035830132 -235.34997 0 2692700 -235.34997 -235.34997 0.012757355 0.0012803825 0.0094274114 0.027564271 -235.34997 0 2692800 -235.34997 -235.34997 0.00046491303 0.00040672206 0.0012659532 -0.00027793618 -235.34997 0 2692855 -235.34997 -235.34997 -0.00042183988 -0.00018725422 -0.00093448333 -0.0001437821 -235.34997 0 Loop time of 2.10916 on 1 procs for 2377 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.342498823 -235.349971284 -235.349971284 Force two-norm initial, final = 0.85656 4.71513e-06 Force max component initial, final = 0.761984 2.00152e-06 Final line search alpha, max atom move = 1 2.00152e-06 Iterations, force evaluations = 2377 4754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89883 | 0.89883 | 0.89883 | 0.0 | 42.62 Neigh | 0.78627 | 0.78627 | 0.78627 | 0.0 | 37.28 Comm | 0.11746 | 0.11746 | 0.11746 | 0.0 | 5.57 Output | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.02 Modify | 0.0024679 | 0.0024679 | 0.0024679 | 0.0 | 0.12 Other | | 0.3037 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2422 Dangerous builds = 2164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2692855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2692855 -235.38249 -235.38249 -148.13175 -87.301176 -53.387713 -303.70635 -235.38249 0 2692900 -235.38481 -235.38481 -31.584678 -52.436255 -74.357314 32.039537 -235.38481 0 2693000 -235.38659 -235.38659 16.197837 22.049124 28.923924 -2.3795361 -235.38659 0 2693100 -235.38719 -235.38719 -22.430867 -20.714701 -19.167531 -27.410369 -235.38719 0 2693200 -235.38742 -235.38742 -7.8253623 -12.331347 -18.188047 7.0433077 -235.38742 0 2693300 -235.38755 -235.38755 5.0879343 6.7196643 8.9299612 -0.38582267 -235.38755 0 2693400 -235.38762 -235.38762 -9.3888337 -8.7135024 -8.0374123 -11.415586 -235.38762 0 2693500 -235.38767 -235.38767 -4.3104426 -6.6911243 -9.9151283 3.674925 -235.38767 0 2693600 -235.38797 -235.38797 -1.8721433 -0.82522654 -2.1092629 -2.6819404 -235.38797 0 2693700 -235.38804 -235.38804 2.7332052 4.8693402 1.594243 1.7360324 -235.38804 0 2693800 -235.38806 -235.38806 0.09883093 2.0358477 -0.94622647 -0.79312842 -235.38806 0 2693900 -235.38806 -235.38806 0.2076416 -0.099503942 0.41319255 0.3092362 -235.38806 0 2694000 -235.38806 -235.38806 0.0015481843 -0.0079764927 0.0030957197 0.0095253259 -235.38806 0 2694100 -235.38806 -235.38806 -0.0018484648 0.0077958396 -0.016605809 0.003264575 -235.38806 0 2694200 -235.38806 -235.38806 -0.0029910467 -0.0017244352 -0.0037826958 -0.003466009 -235.38806 0 2694264 -235.38806 -235.38806 1.1254466e-05 4.6576735e-05 -1.4174456e-05 1.3611197e-06 -235.38806 0 Loop time of 1.16969 on 1 procs for 1409 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.38248635 -235.388058961 -235.388058961 Force two-norm initial, final = 0.700785 4.57322e-07 Force max component initial, final = 0.650395 1.2661e-07 Final line search alpha, max atom move = 0.5 6.33049e-08 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55155 | 0.55155 | 0.55155 | 0.0 | 47.15 Neigh | 0.41485 | 0.41485 | 0.41485 | 0.0 | 35.47 Comm | 0.097767 | 0.097767 | 0.097767 | 0.0 | 8.36 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.03 Modify | 0.0015326 | 0.0015326 | 0.0015326 | 0.0 | 0.13 Other | | 0.1037 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1328 Dangerous builds = 1176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2694264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2694264 -235.41683 -235.41683 -36.445515 -22.950596 38.698514 -125.08446 -235.41683 0 2694300 -235.41782 -235.41782 -3.8114904 -21.135767 4.3436374 5.357658 -235.41782 0 2694400 -235.41787 -235.41787 -0.90274444 -0.90463667 -0.90710332 -0.89649332 -235.41787 0 2694500 -235.41787 -235.41787 0.075750604 0.11246787 0.064763087 0.050020858 -235.41787 0 2694600 -235.41787 -235.41787 -0.051199762 -0.021632134 -0.00094735398 -0.1310198 -235.41787 0 2694700 -235.41787 -235.41787 -0.038104256 -0.062030298 -0.010172342 -0.042110128 -235.41787 0 2694800 -235.41787 -235.41787 -0.02094853 -0.0097471749 -0.044559752 -0.0085386628 -235.41787 0 2694900 -235.41787 -235.41787 -0.0080700253 -0.02009793 -0.0059919457 0.0018797999 -235.41787 0 2695000 -235.41787 -235.41787 6.044537e-05 -0.0001353094 -0.00016560623 0.00048225175 -235.41787 0 2695007 -235.41787 -235.41787 0.0008000782 -0.00024535373 0.00099173499 0.0016538533 -235.41787 0 Loop time of 0.315485 on 1 procs for 743 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.416826501 -235.41787244 -235.41787244 Force two-norm initial, final = 0.293746 4.2731e-06 Force max component initial, final = 0.267776 3.54175e-06 Final line search alpha, max atom move = 1 3.54175e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21323 | 0.21323 | 0.21323 | 0.0 | 67.59 Neigh | 0.035299 | 0.035299 | 0.035299 | 0.0 | 11.19 Comm | 0.016748 | 0.016748 | 0.016748 | 0.0 | 5.31 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.05 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.26 Other | | 0.04923 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 144 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2695007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2695007 -235.4308 -235.4308 50.775227 18.315374 89.898656 44.111652 -235.4308 0 2695100 -235.43085 -235.43085 -0.71457218 -0.60627311 -0.64911591 -0.88832752 -235.43085 0 2695200 -235.43086 -235.43086 -0.69442385 -0.61603986 -0.73010315 -0.73712853 -235.43086 0 2695300 -235.43086 -235.43086 -0.016124172 -0.054633944 -0.044430584 0.050692013 -235.43086 0 2695400 -235.43086 -235.43086 0.021897414 0.028736175 0.0023388237 0.034617243 -235.43086 0 2695500 -235.43086 -235.43086 0.0003139736 0.00022771089 0.00027843645 0.00043577347 -235.43086 0 2695600 -235.43086 -235.43086 0.00040839029 0.00019733246 0.00038506181 0.00064277659 -235.43086 0 2695629 -235.43086 -235.43086 -0.00034709629 -0.00041551198 -0.00020993944 -0.00041583746 -235.43086 0 Loop time of 0.338063 on 1 procs for 622 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.430796436 -235.430857206 -235.430857206 Force two-norm initial, final = 0.218059 1.34222e-06 Force max component initial, final = 0.192443 8.90299e-07 Final line search alpha, max atom move = 1 8.90299e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24559 | 0.24559 | 0.24559 | 0.0 | 72.65 Neigh | 0.02395 | 0.02395 | 0.02395 | 0.0 | 7.08 Comm | 0.013553 | 0.013553 | 0.013553 | 0.0 | 4.01 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.04 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.20 Other | | 0.05416 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 102 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2695629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2695629 -235.42864 -235.42864 115.06095 48.293686 111.27418 185.61499 -235.42864 0 2695700 -235.42977 -235.42977 2.9382496 5.0863169 5.3003731 -1.5719412 -235.42977 0 2695800 -235.42981 -235.42981 -6.0507905 -5.4124329 -5.3597152 -7.3802233 -235.42981 0 2695900 -235.42983 -235.42983 -1.9985133 -4.1788561 -4.3831936 2.5665097 -235.42983 0 2696000 -235.4299 -235.4299 -2.5292867 -4.2183897 -4.3749942 1.0055239 -235.4299 0 2696100 -235.42996 -235.42996 2.4679374 6.7187638 7.1586582 -6.4736098 -235.42996 0 2696200 -235.42996 -235.42996 -0.18965743 0.084523654 -0.41233402 -0.24116193 -235.42996 0 2696300 -235.42996 -235.42996 0.015469954 0.017080859 0.01964218 0.0096868228 -235.42996 0 2696400 -235.42996 -235.42996 0.0065243473 0.0022305457 0.0072798057 0.01006269 -235.42996 0 2696500 -235.42996 -235.42996 0.0057765188 0.0068913351 0.0051290643 0.0053091571 -235.42996 0 2696600 -235.42996 -235.42996 0.003441585 0.0001503772 0.0032996114 0.0068747665 -235.42996 0 2696643 -235.42996 -235.42996 -0.0057805214 -0.0087761082 -0.0055350643 -0.0030303917 -235.42996 0 Loop time of 0.590169 on 1 procs for 1014 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.428636484 -235.429960783 -235.429960783 Force two-norm initial, final = 0.480628 2.58739e-05 Force max component initial, final = 0.397383 1.87982e-05 Final line search alpha, max atom move = 1 1.87982e-05 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31978 | 0.31978 | 0.31978 | 0.0 | 54.18 Neigh | 0.16909 | 0.16909 | 0.16909 | 0.0 | 28.65 Comm | 0.033932 | 0.033932 | 0.033932 | 0.0 | 5.75 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.18 Other | | 0.06612 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 722 Dangerous builds = 652 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2696643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2696643 -235.42123 -235.42123 153.31461 73.07016 117.23239 269.64129 -235.42123 0 2696700 -235.42401 -235.42401 -1.7796127 -4.3878277 -4.3345197 3.3835093 -235.42401 0 2696800 -235.42402 -235.42402 2.2649945 3.3554379 3.3206412 0.11890437 -235.42402 0 2696900 -235.42403 -235.42403 -2.9189429 -2.3433348 -2.3549399 -4.0585539 -235.42403 0 2697000 -235.42406 -235.42406 16.947069 7.9819769 8.1833147 34.675914 -235.42406 0 2697100 -235.42414 -235.42414 -5.2756327 -6.9940712 -6.9439954 -1.8888316 -235.42414 0 2697200 -235.42415 -235.42415 -2.2026032 -2.6013896 -1.6539039 -2.3525161 -235.42415 0 2697300 -235.42415 -235.42415 0.062597677 0.070913717 0.090848591 0.026030723 -235.42415 0 2697400 -235.42415 -235.42415 0.092242523 0.13274514 0.15402744 -0.010045016 -235.42415 0 2697500 -235.42415 -235.42415 0.045122433 0.028725504 -0.001500906 0.1081427 -235.42415 0 2697600 -235.42415 -235.42415 0.0029900651 0.001629572 0.00025800713 0.0070826164 -235.42415 0 2697684 -235.42415 -235.42415 0.00047053318 0.00055491599 0.0010315185 -0.00017483494 -235.42415 0 Loop time of 0.599115 on 1 procs for 1041 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.421233626 -235.424154482 -235.424154482 Force two-norm initial, final = 0.659078 2.54708e-06 Force max component initial, final = 0.577403 2.20943e-06 Final line search alpha, max atom move = 1 2.20943e-06 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30491 | 0.30491 | 0.30491 | 0.0 | 50.89 Neigh | 0.18825 | 0.18825 | 0.18825 | 0.0 | 31.42 Comm | 0.0356 | 0.0356 | 0.0356 | 0.0 | 5.94 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.19 Other | | 0.06899 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 742 Dangerous builds = 654 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2697684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2697684 -235.41339 -235.41339 132.4154 53.827704 111.20791 232.21058 -235.41339 0 2697700 -235.41492 -235.41492 0.33140403 -2.7045132 4.43488 -0.73615478 -235.41492 0 2697800 -235.41519 -235.41519 15.677945 16.059852 15.921428 15.052554 -235.41519 0 2697900 -235.4152 -235.4152 -0.3339634 0.23363017 0.16662884 -1.4021492 -235.4152 0 2698000 -235.41521 -235.41521 0.58946935 0.55994847 0.81231815 0.39614145 -235.41521 0 2698100 -235.41521 -235.41521 0.44165129 0.66820148 0.38382264 0.27292974 -235.41521 0 2698200 -235.41521 -235.41521 -0.0013512799 0.002046734 -0.0028337197 -0.0032668539 -235.41521 0 2698300 -235.41521 -235.41521 0.0047754387 0.0043031663 0.0063512653 0.0036718845 -235.41521 0 2698400 -235.41521 -235.41521 -1.6099772e-06 3.5259136e-05 6.7790044e-06 -4.6868072e-05 -235.41521 0 2698500 -235.41521 -235.41521 -1.0057016e-05 -1.9457601e-05 -1.7371986e-05 6.658537e-06 -235.41521 0 2698600 -235.41521 -235.41521 -1.2555243e-07 -5.8921637e-07 -1.6509321e-07 3.7765229e-07 -235.41521 0 2698700 -235.41521 -235.41521 -1.9219435e-08 -2.1593496e-08 -2.5250107e-08 -1.0814703e-08 -235.41521 0 2698713 -235.41521 -235.41521 1.4297924e-09 9.2882606e-09 -9.0293933e-09 4.0305098e-09 -235.41521 0 Loop time of 0.459178 on 1 procs for 1029 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.413389228 -235.415214975 -235.415214975 Force two-norm initial, final = 0.571431 2.91508e-11 Force max component initial, final = 0.49739 1.99053e-11 Final line search alpha, max atom move = 1 1.99053e-11 Iterations, force evaluations = 1029 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32162 | 0.32162 | 0.32162 | 0.0 | 70.04 Neigh | 0.051407 | 0.051407 | 0.051407 | 0.0 | 11.20 Comm | 0.022126 | 0.022126 | 0.022126 | 0.0 | 4.82 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.05 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.24 Other | | 0.06271 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 223 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2698713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2698713 -235.39826 -235.39826 81.357949 -0.15103225 88.686734 155.53814 -235.39826 0 2698800 -235.39895 -235.39895 -2.103882 -0.17294163 -0.7001525 -5.4385519 -235.39895 0 2698900 -235.39897 -235.39897 2.7378438 1.475284 1.7795331 4.9587142 -235.39897 0 2699000 -235.39897 -235.39897 -2.6386473 -3.4946528 -3.2490871 -1.1722021 -235.39897 0 2699100 -235.39901 -235.39901 -1.4428975 -1.862208 -1.740805 -0.72567949 -235.39901 0 2699200 -235.39903 -235.39903 -1.7008582 -2.4865248 -1.0308041 -1.5852458 -235.39903 0 2699300 -235.39903 -235.39903 -0.019115207 -0.030690746 -0.0014206572 -0.025234219 -235.39903 0 2699400 -235.39903 -235.39903 -0.022116905 -0.018338014 -0.026258012 -0.02175469 -235.39903 0 2699500 -235.39903 -235.39903 -0.0031884817 -0.0029702966 -0.0028762115 -0.0037189371 -235.39903 0 2699522 -235.39903 -235.39903 -0.0015044095 -0.0015990435 -0.0011806832 -0.0017335018 -235.39903 0 Loop time of 0.459486 on 1 procs for 809 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.39825915 -235.399029994 -235.399029994 Force two-norm initial, final = 0.388647 5.75823e-06 Force max component initial, final = 0.333237 3.71358e-06 Final line search alpha, max atom move = 1 3.71358e-06 Iterations, force evaluations = 809 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23642 | 0.23642 | 0.23642 | 0.0 | 51.45 Neigh | 0.13971 | 0.13971 | 0.13971 | 0.0 | 30.41 Comm | 0.028716 | 0.028716 | 0.028716 | 0.0 | 6.25 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.18 Other | | 0.05367 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 596 Dangerous builds = 509 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2699522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2699522 -235.41759 -235.41759 -55.898928 -32.633568 -19.864392 -115.19882 -235.41759 0 2699600 -235.41787 -235.41787 -8.6165999 -2.3835373 -3.9957002 -19.470562 -235.41787 0 2699700 -235.41795 -235.41795 5.4732912 2.7707082 3.4616806 10.187485 -235.41795 0 2699800 -235.41798 -235.41798 -4.8907601 -6.1814638 -5.7891492 -2.7016672 -235.41798 0 2699900 -235.41801 -235.41801 -1.9434952 -5.2949308 -4.366962 3.8314072 -235.41801 0 2700000 -235.41804 -235.41804 0.29437744 -0.016665591 0.45500521 0.44479271 -235.41804 0 2700100 -235.41804 -235.41804 -0.031868581 0.034932485 -0.083151304 -0.047386925 -235.41804 0 2700200 -235.41804 -235.41804 -0.036701716 -0.053756698 -0.0055766205 -0.050771831 -235.41804 0 2700300 -235.41804 -235.41804 -0.0010655473 0.011525279 0.0061877232 -0.020909644 -235.41804 0 2700400 -235.41804 -235.41804 0.00080463654 0.0016652273 0.00096233047 -0.00021364811 -235.41804 0 2700500 -235.41804 -235.41804 -5.1512727e-05 -0.0010699519 0.0018640742 -0.00094866046 -235.41804 0 2700600 -235.41804 -235.41804 -0.0015948303 -0.0027150864 -0.00070036363 -0.0013690408 -235.41804 0 2700603 -235.41804 -235.41804 -1.3608293e-06 3.6228731e-05 -3.1683607e-05 -8.6276122e-06 -235.41804 0 Loop time of 0.68219 on 1 procs for 1081 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.417586639 -235.418035754 -235.418035754 Force two-norm initial, final = 0.264166 5.94678e-07 Force max component initial, final = 0.246846 1.83204e-07 Final line search alpha, max atom move = 0.5 9.16022e-08 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33291 | 0.33291 | 0.33291 | 0.0 | 48.80 Neigh | 0.19308 | 0.19308 | 0.19308 | 0.0 | 28.30 Comm | 0.051639 | 0.051639 | 0.051639 | 0.0 | 7.57 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.03 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.16 Other | | 0.1032 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 668 Dangerous builds = 598 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2700603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2700603 -235.3939 -235.3939 18.988725 -62.295509 46.161556 73.100127 -235.3939 0 2700700 -235.39413 -235.39413 5.4499849 1.2130627 2.9391528 12.197739 -235.39413 0 2700800 -235.39416 -235.39416 -4.4220023 -5.6689234 -5.0944069 -2.5026767 -235.39416 0 2700900 -235.39417 -235.39417 -0.74646903 1.012665 0.28589235 -3.5379644 -235.39417 0 2701000 -235.39418 -235.39418 -0.58894314 -0.66907386 -0.66063513 -0.43712044 -235.39418 0 2701100 -235.39419 -235.39419 -0.040228102 -0.11600643 0.022597971 -0.027275843 -235.39419 0 2701200 -235.39419 -235.39419 -0.0013380283 -0.0075037643 0.0060374608 -0.0025477813 -235.39419 0 2701300 -235.39419 -235.39419 0.0011208433 -0.0098893081 0.0058687807 0.0073830574 -235.39419 0 2701400 -235.39419 -235.39419 -0.00058263986 0.0021138339 0.00029370777 -0.0041554613 -235.39419 0 2701422 -235.39419 -235.39419 -4.5207972e-05 -0.00034580741 -0.00029313255 0.00050331604 -235.39419 0 Loop time of 0.620056 on 1 procs for 819 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.393900095 -235.394185175 -235.394185175 Force two-norm initial, final = 0.231174 1.56702e-06 Force max component initial, final = 0.156623 1.0782e-06 Final line search alpha, max atom move = 1 1.0782e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27426 | 0.27426 | 0.27426 | 0.0 | 44.23 Neigh | 0.25348 | 0.25348 | 0.25348 | 0.0 | 40.88 Comm | 0.042999 | 0.042999 | 0.042999 | 0.0 | 6.93 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.13 Other | | 0.04835 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 588 Dangerous builds = 520 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2701422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2701422 -235.36252 -235.36252 10.928052 -68.700046 27.955675 73.528526 -235.36252 0 2701500 -235.36287 -235.36287 -3.1706638 -1.4879804 -5.3911908 -2.6328203 -235.36287 0 2701600 -235.36288 -235.36288 0.15746072 0.78847909 -0.51672077 0.20062384 -235.36288 0 2701700 -235.36288 -235.36288 0.062816298 0.06048574 0.11997229 0.0079908627 -235.36288 0 2701800 -235.36288 -235.36288 3.5052167e-05 -0.0028527964 -0.00096866752 0.0039266204 -235.36288 0 2701900 -235.36288 -235.36288 0.00050378115 0.0007834929 6.4275202e-05 0.00066357535 -235.36288 0 2701993 -235.36288 -235.36288 -1.2124819e-07 -1.2442085e-07 -1.2667881e-07 -1.1264489e-07 -235.36288 0 Loop time of 0.213362 on 1 procs for 571 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.362515278 -235.362879419 -235.362879419 Force two-norm initial, final = 0.227858 1.29222e-09 Force max component initial, final = 0.157545 4.24186e-10 Final line search alpha, max atom move = 0.5 2.12093e-10 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14544 | 0.14544 | 0.14544 | 0.0 | 68.16 Neigh | 0.019784 | 0.019784 | 0.019784 | 0.0 | 9.27 Comm | 0.01188 | 0.01188 | 0.01188 | 0.0 | 5.57 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.30 Other | | 0.03553 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2701993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2701993 -235.32981 -235.32981 31.674336 -27.185844 4.9802109 117.22864 -235.32981 0 2702000 -235.33005 -235.33005 -15.393821 -80.105575 -41.469032 75.393143 -235.33005 0 2702100 -235.33059 -235.33059 -2.2297125 0.0052074589 -1.2507331 -5.4436119 -235.33059 0 2702200 -235.33061 -235.33061 2.8070358 1.1935926 2.0823687 5.1451461 -235.33061 0 2702300 -235.33062 -235.33062 -2.6487311 -3.7303385 -3.1017638 -1.1140909 -235.33062 0 2702400 -235.33065 -235.33065 -6.043668 -9.9395626 -8.377756 0.18631471 -235.33065 0 2702500 -235.33066 -235.33066 0.78135072 2.1689687 -0.81904633 0.99412978 -235.33066 0 2702600 -235.33066 -235.33066 -0.61004302 0.21742307 -0.90729556 -1.1402566 -235.33066 0 2702700 -235.33066 -235.33066 0.016962597 -0.0032198961 0.040377966 0.013729719 -235.33066 0 2702800 -235.33066 -235.33066 0.0089221614 0.0018359259 0.0021621733 0.022768385 -235.33066 0 2702900 -235.33066 -235.33066 0.0024873679 0.006106314 -0.001313286 0.0026690758 -235.33066 0 2702983 -235.33066 -235.33066 -0.015606701 -0.010771322 -0.0098499264 -0.026198854 -235.33066 0 Loop time of 0.504829 on 1 procs for 990 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.329814714 -235.330663242 -235.330663242 Force two-norm initial, final = 0.266189 6.57862e-05 Force max component initial, final = 0.251184 5.61204e-05 Final line search alpha, max atom move = 1 5.61204e-05 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26112 | 0.26112 | 0.26112 | 0.0 | 51.72 Neigh | 0.14686 | 0.14686 | 0.14686 | 0.0 | 29.09 Comm | 0.029125 | 0.029125 | 0.029125 | 0.0 | 5.77 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.18 Other | | 0.06664 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 694 Dangerous builds = 611 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2702983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2702983 -235.30628 -235.30628 86.701576 67.357779 4.0491718 188.69778 -235.30628 0 2703000 -235.30719 -235.30719 -55.480872 -75.996669 -63.733825 -26.712121 -235.30719 0 2703100 -235.30803 -235.30803 -9.8696493 0.094318186 -5.2674429 -24.435823 -235.30803 0 2703200 -235.30827 -235.30827 8.2245934 1.3275621 4.7885245 18.557694 -235.30827 0 2703300 -235.30836 -235.30836 -10.234741 -13.554208 -11.915467 -5.234549 -235.30836 0 2703400 -235.30841 -235.30841 -2.8631077 -0.11385608 -1.5047812 -6.9706859 -235.30841 0 2703500 -235.30844 -235.30844 3.4932588 0.92024502 2.1906295 7.3689021 -235.30844 0 2703600 -235.30846 -235.30846 -4.916505 -6.4136403 -5.6786544 -2.6572203 -235.30846 0 2703700 -235.30853 -235.30853 -38.052048 -38.129102 -37.377712 -38.649328 -235.30853 0 2703800 -235.30857 -235.30857 -1.0833435 -2.020106 -1.6517863 0.42186165 -235.30857 0 2703900 -235.30859 -235.30859 -0.092886141 -0.086781684 -0.093557321 -0.098319418 -235.30859 0 2704000 -235.30859 -235.30859 -0.2575077 -0.24052608 -0.40803306 -0.12396396 -235.30859 0 2704100 -235.30859 -235.30859 -0.012892853 -0.020399428 -0.012087033 -0.0061920981 -235.30859 0 2704200 -235.30859 -235.30859 -0.0067242488 -0.00040373072 -0.015235577 -0.0045334388 -235.30859 0 2704277 -235.30859 -235.30859 0.011807458 0.0095521252 0.011611289 0.014258959 -235.30859 0 Loop time of 0.786324 on 1 procs for 1294 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.30627798 -235.30858663 -235.30858663 Force two-norm initial, final = 0.440803 5.79203e-05 Force max component initial, final = 0.404348 3.05484e-05 Final line search alpha, max atom move = 1 3.05484e-05 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35829 | 0.35829 | 0.35829 | 0.0 | 45.57 Neigh | 0.29906 | 0.29906 | 0.29906 | 0.0 | 38.03 Comm | 0.051295 | 0.051295 | 0.051295 | 0.0 | 6.52 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.03 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.15 Other | | 0.07626 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1288 Dangerous builds = 1130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2704277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2704277 -235.30142 -235.30142 81.565047 90.313893 -0.14250538 154.52375 -235.30142 0 2704300 -235.30233 -235.30233 -17.600953 -36.836567 -30.040911 14.074619 -235.30233 0 2704400 -235.30259 -235.30259 5.7803005 9.4996268 8.3115816 -0.47030694 -235.30259 0 2704500 -235.30266 -235.30266 -7.9285619 -7.0266272 -7.3091387 -9.4499197 -235.30266 0 2704600 -235.30269 -235.30269 -2.5265296 -5.6630642 -4.7531462 2.8366216 -235.30269 0 2704700 -235.30271 -235.30271 2.3191367 3.7555558 3.3349927 -0.1331384 -235.30271 0 2704800 -235.30272 -235.30272 -3.380642 -2.7524405 -2.9329134 -4.4565722 -235.30272 0 2704900 -235.30273 -235.30273 -1.3781122 -3.143736 -2.6390731 1.6484724 -235.30273 0 2705000 -235.30274 -235.30274 10.331365 10.835551 10.685071 9.473474 -235.30274 0 2705100 -235.30279 -235.30279 0.37251333 1.0311452 0.41274705 -0.32635221 -235.30279 0 2705200 -235.30279 -235.30279 -1.0901852 -2.9465433 -0.52523609 0.20122371 -235.30279 0 2705300 -235.30279 -235.30279 -0.054017593 -0.027780606 -0.12342439 -0.01084778 -235.30279 0 2705394 -235.30279 -235.30279 -0.007851158 0.0076703586 -0.019694774 -0.011529058 -235.30279 0 Loop time of 0.686447 on 1 procs for 1117 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 = -235.301421835 -235.302792942 -235.302792942 Force two-norm initial, final = 0.391962 6.73931e-05 Force max component initial, final = 0.331191 4.22414e-05 Final line search alpha, max atom move = 1 4.22414e-05 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28902 | 0.28902 | 0.28902 | 0.0 | 42.10 Neigh | 0.28037 | 0.28037 | 0.28037 | 0.0 | 40.84 Comm | 0.046746 | 0.046746 | 0.046746 | 0.0 | 6.81 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.03 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.16 Other | | 0.06902 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1288 Dangerous builds = 1143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2705394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2705394 -235.30231 -235.30231 0.43134224 -4.096517 -1.4500767 6.8406205 -235.30231 0 2705400 -235.30232 -235.30232 -12.495218 -10.694524 -11.634746 -15.156383 -235.30232 0 2705500 -235.30232 -235.30232 -0.13495986 -0.081809962 -0.15234913 -0.17072048 -235.30232 0 2705600 -235.30232 -235.30232 -0.048839815 -0.076468196 -0.027090628 -0.042960619 -235.30232 0 2705700 -235.30232 -235.30232 0.0019415452 0.02256765 0.0088229605 -0.025565975 -235.30232 0 2705800 -235.30232 -235.30232 -0.00018009371 0.0053949757 -0.01052889 0.0045936329 -235.30232 0 2705900 -235.30232 -235.30232 -0.0001416253 -0.00016891962 -0.00051302107 0.00025706478 -235.30232 0 2705942 -235.30232 -235.30232 -0.00039662148 -0.00032754183 -0.00042399062 -0.00043833201 -235.30232 0 Loop time of 0.151344 on 1 procs for 548 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 = -235.302312861 -235.302316601 -235.302316601 Force two-norm initial, final = 0.0179219 1.61241e-06 Force max component initial, final = 0.014664 9.39609e-07 Final line search alpha, max atom move = 1 9.39609e-07 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11564 | 0.11564 | 0.11564 | 0.0 | 76.41 Neigh | 0.0018668 | 0.0018668 | 0.0018668 | 0.0 | 1.23 Comm | 0.0076749 | 0.0076749 | 0.0076749 | 0.0 | 5.07 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.06 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.29 Other | | 0.02562 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 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 : 2705942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2705942 -235.30321 -235.30321 -6.7230185 -1.300129 2.3820905 -21.251017 -235.30321 0 2706000 -235.30324 -235.30324 -2.184313 -3.508337 -2.2718795 -0.77272246 -235.30324 0 2706100 -235.30324 -235.30324 -0.031035763 0.01288093 -0.086626992 -0.019361227 -235.30324 0 2706200 -235.30324 -235.30324 -0.058833454 -0.0079744785 -0.094029556 -0.074496328 -235.30324 0 2706300 -235.30324 -235.30324 0.14778008 0.21054655 0.041718914 0.19107478 -235.30324 0 2706383 -235.30324 -235.30324 0.0063382722 0.0089660208 0.0024049059 0.0076438898 -235.30324 0 Loop time of 0.15653 on 1 procs for 441 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.303205999 -235.303238917 -235.303238917 Force two-norm initial, final = 0.0475574 3.24131e-05 Force max component initial, final = 0.045555 1.92201e-05 Final line search alpha, max atom move = 1 1.92201e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11358 | 0.11358 | 0.11358 | 0.0 | 72.56 Neigh | 0.0086899 | 0.0086899 | 0.0086899 | 0.0 | 5.55 Comm | 0.0079267 | 0.0079267 | 0.0079267 | 0.0 | 5.06 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.04 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.27 Other | | 0.02583 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 40 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2706383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2706383 -235.31092 -235.31092 -81.453181 -87.186084 4.1548227 -161.32828 -235.31092 0 2706400 -235.31132 -235.31132 -50.826357 -43.181545 -46.015602 -63.281923 -235.31132 0 2706500 -235.31222 -235.31222 -12.983663 -29.976135 -21.522917 12.548062 -235.31222 0 2706600 -235.3125 -235.3125 6.9516026 11.881776 9.4817984 -0.5087668 -235.3125 0 2706700 -235.31261 -235.31261 -9.8568023 -8.463361 -9.1089585 -11.998088 -235.31261 0 2706800 -235.31266 -235.31266 -3.6816407 -8.4845191 -5.9883154 3.4279123 -235.31266 0 2706900 -235.31269 -235.31269 2.6509394 4.5537674 3.5789314 -0.17988075 -235.31269 0 2707000 -235.3127 -235.3127 -4.5777547 -3.797693 -4.1838532 -5.7517178 -235.3127 0 2707100 -235.31276 -235.31276 -1.5539194 -2.1033067 -1.8207863 -0.73766527 -235.31276 0 2707200 -235.31282 -235.31282 -0.56480163 -0.083717943 -0.35412399 -1.256563 -235.31282 0 2707300 -235.31282 -235.31282 -0.3429327 -0.88848773 -1.726827 1.5865166 -235.31282 0 2707400 -235.31283 -235.31283 -0.025773173 0.012842057 -0.079205073 -0.010956504 -235.31283 0 2707500 -235.31283 -235.31283 -0.022555455 -0.040668457 0.0028198111 -0.029817718 -235.31283 0 2707600 -235.31283 -235.31283 -0.0044219543 -0.014136471 -0.00038687048 0.0012574783 -235.31283 0 2707700 -235.31283 -235.31283 -0.00016268989 -0.00055536402 -0.0024661838 0.0025334781 -235.31283 0 2707800 -235.31283 -235.31283 7.7991851e-05 -0.00090300196 -0.0011243334 0.0022613109 -235.31283 0 2707900 -235.31283 -235.31283 -2.1047695e-05 -3.5661356e-08 -2.4186511e-05 -3.8920911e-05 -235.31283 0 2707937 -235.31283 -235.31283 2.1183927e-05 1.220058e-05 2.2603579e-05 2.8747623e-05 -235.31283 0 Loop time of 0.954179 on 1 procs for 1554 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.310919958 -235.312825921 -235.312825921 Force two-norm initial, final = 0.402278 9.13478e-08 Force max component initial, final = 0.345828 6.1632e-08 Final line search alpha, max atom move = 1 6.1632e-08 Iterations, force evaluations = 1554 3108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46813 | 0.46813 | 0.46813 | 0.0 | 49.06 Neigh | 0.31666 | 0.31666 | 0.31666 | 0.0 | 33.19 Comm | 0.052656 | 0.052656 | 0.052656 | 0.0 | 5.52 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.03 Modify | 0.017156 | 0.017156 | 0.017156 | 0.0 | 1.80 Other | | 0.09929 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1318 Dangerous builds = 1169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2707937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2707937 -235.33666 -235.33666 -78.232907 -55.222641 2.0161124 -181.49219 -235.33666 0 2708000 -235.33781 -235.33781 -19.015047 -44.853723 -30.928253 18.736836 -235.33781 0 2708100 -235.33836 -235.33836 9.0288529 15.572779 12.025301 -0.511521 -235.33836 0 2708200 -235.33852 -235.33852 -11.114785 -9.5278387 -10.266743 -13.549774 -235.33852 0 2708300 -235.33858 -235.33858 -5.2589794 -12.166011 -8.3106643 4.6997369 -235.33858 0 2708400 -235.33861 -235.33861 2.6775922 4.5866142 3.5141055 -0.06794315 -235.33861 0 2708500 -235.33863 -235.33863 -4.510378 -3.7443053 -4.1247158 -5.6621129 -235.33863 0 2708600 -235.33865 -235.33865 -1.7766625 -4.3964587 -2.9287892 1.9952603 -235.33865 0 2708700 -235.33873 -235.33873 -0.050185562 1.8132087 1.0179642 -2.9817296 -235.33873 0 2708800 -235.33874 -235.33874 -0.88030821 -1.5682701 0.020269747 -1.0929243 -235.33874 0 2708900 -235.33875 -235.33875 0.36189755 0.43955923 0.31360906 0.33252435 -235.33875 0 2709000 -235.33875 -235.33875 -0.10044739 -0.121893 -0.088778006 -0.090671164 -235.33875 0 2709100 -235.33875 -235.33875 0.059727101 0.044716189 0.046893219 0.087571894 -235.33875 0 2709200 -235.33875 -235.33875 0.001685661 -0.00066275922 -0.00141565 0.0071353923 -235.33875 0 2709300 -235.33875 -235.33875 0.00062601902 0.0014486292 0.0021314429 -0.0017020151 -235.33875 0 2709400 -235.33875 -235.33875 0.0007570232 0.00079262122 0.00057165332 0.00090679507 -235.33875 0 2709500 -235.33875 -235.33875 6.0424789e-05 3.0907947e-05 0.00012844621 2.1920206e-05 -235.33875 0 2709600 -235.33875 -235.33875 4.5656667e-06 2.6479325e-05 -1.4101519e-05 1.3191938e-06 -235.33875 0 2709674 -235.33875 -235.33875 -5.4461833e-07 1.0398108e-05 -8.6385988e-06 -3.3933644e-06 -235.33875 0 Loop time of 1.01858 on 1 procs for 1737 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.336662554 -235.338747731 -235.338747731 Force two-norm initial, final = 0.418097 2.99698e-08 Force max component initial, final = 0.388965 2.22879e-08 Final line search alpha, max atom move = 1 2.22879e-08 Iterations, force evaluations = 1737 3472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45915 | 0.45915 | 0.45915 | 0.0 | 45.08 Neigh | 0.36988 | 0.36988 | 0.36988 | 0.0 | 36.31 Comm | 0.071986 | 0.071986 | 0.071986 | 0.0 | 7.07 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.03 Modify | 0.0016084 | 0.0016084 | 0.0016084 | 0.0 | 0.16 Other | | 0.1157 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1276 Dangerous builds = 1125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2709674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2709674 -235.37099 -235.37099 -25.200825 35.978945 -5.5620522 -106.01937 -235.37099 0 2709700 -235.37159 -235.37159 -3.2679206 0.19775992 -1.4498087 -8.5517131 -235.37159 0 2709800 -235.37162 -235.37162 3.4828926 1.5845638 2.470456 6.393658 -235.37162 0 2709900 -235.37163 -235.37163 -3.3339908 -4.4834729 -3.8796722 -1.6388273 -235.37163 0 2710000 -235.37163 -235.37163 -0.83177379 0.84882405 0.032316318 -3.3764617 -235.37163 0 2710100 -235.37166 -235.37166 -1.6247454 1.0766576 -3.9281966 -2.0226973 -235.37166 0 2710200 -235.37167 -235.37167 0.23691502 0.25002811 0.059691236 0.4010257 -235.37167 0 2710300 -235.37167 -235.37167 -0.041281299 -0.15982275 -0.025519843 0.061498693 -235.37167 0 2710400 -235.37167 -235.37167 0.00033333988 -0.0071043294 0.0035688075 0.0045355415 -235.37167 0 2710500 -235.37167 -235.37167 0.0020194643 -0.00055239196 0.0037961595 0.0028146253 -235.37167 0 2710510 -235.37167 -235.37167 -0.0092593844 -0.010663586 -0.0077408513 -0.0093737155 -235.37167 0 Loop time of 0.894134 on 1 procs for 836 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.370990894 -235.371668611 -235.371668611 Force two-norm initial, final = 0.247724 3.49546e-05 Force max component initial, final = 0.227174 2.2843e-05 Final line search alpha, max atom move = 1 2.2843e-05 Iterations, force evaluations = 836 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45336 | 0.45336 | 0.45336 | 0.0 | 50.70 Neigh | 0.28797 | 0.28797 | 0.28797 | 0.0 | 32.21 Comm | 0.052702 | 0.052702 | 0.052702 | 0.0 | 5.89 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.09 Other | | 0.09915 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 638 Dangerous builds = 570 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2710510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2710510 -235.4011 -235.4011 -13.310023 65.558134 -34.700753 -70.787449 -235.4011 0 2710600 -235.40141 -235.40141 2.0664706 3.0990185 -1.2788626 4.3792557 -235.40141 0 2710700 -235.40142 -235.40142 -0.24862364 0.15648551 -0.09427752 -0.80807891 -235.40142 0 2710800 -235.40142 -235.40142 -0.10807442 -0.084220925 -0.078392546 -0.1616098 -235.40142 0 2710900 -235.40142 -235.40142 -0.15014143 -0.26638234 -0.053797581 -0.13024438 -235.40142 0 2711000 -235.40142 -235.40142 -0.0047878557 -0.010971587 -0.0073859002 0.0039939202 -235.40142 0 2711100 -235.40142 -235.40142 -0.0068150484 -0.014465169 0.00067739877 -0.0066573744 -235.40142 0 2711200 -235.40142 -235.40142 -0.00063556755 -0.00017872865 -0.00087784645 -0.00085012754 -235.40142 0 2711300 -235.40142 -235.40142 -6.506053e-06 -6.4339055e-06 -6.4990728e-06 -6.5851808e-06 -235.40142 0 2711337 -235.40142 -235.40142 1.941651e-08 1.5211184e-08 1.8617557e-08 2.4420789e-08 -235.40142 0 Loop time of 0.500738 on 1 procs for 827 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.401099867 -235.401417595 -235.401417595 Force two-norm initial, final = 0.223225 7.8856e-11 Force max component initial, final = 0.151674 5.23367e-11 Final line search alpha, max atom move = 1 5.23367e-11 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39806 | 0.39806 | 0.39806 | 0.0 | 79.50 Neigh | 0.012455 | 0.012455 | 0.012455 | 0.0 | 2.49 Comm | 0.026058 | 0.026058 | 0.026058 | 0.0 | 5.20 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.13 Other | | 0.06336 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 63 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2711337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2711337 -235.42255 -235.42255 -26.758333 50.798724 -52.696703 -78.377021 -235.42255 0 2711400 -235.42275 -235.42275 -13.752607 -17.515858 -16.553418 -7.1885438 -235.42275 0 2711500 -235.42281 -235.42281 -3.7444891 -1.1186048 -1.7024289 -8.4124336 -235.42281 0 2711600 -235.42282 -235.42282 2.7676723 1.569792 1.8301992 4.9030257 -235.42282 0 2711700 -235.42284 -235.42284 0.5829113 -0.74647766 -0.45047574 2.9456873 -235.42284 0 2711800 -235.42285 -235.42285 2.300626 3.3825743 0.76467303 2.7546306 -235.42285 0 2711900 -235.42285 -235.42285 -0.0053341988 -0.02148647 5.5676523e-05 0.0054281972 -235.42285 0 2712000 -235.42285 -235.42285 -0.0082528133 -0.0045855999 -0.022877028 0.0027041878 -235.42285 0 2712100 -235.42285 -235.42285 -1.777697e-05 0.00083665024 0.00012848823 -0.0010184694 -235.42285 0 2712200 -235.42285 -235.42285 1.3490066e-05 5.4587104e-05 7.2779862e-05 -8.689677e-05 -235.42285 0 2712300 -235.42285 -235.42285 1.6932078e-05 3.5914458e-06 6.1528594e-05 -1.4323807e-05 -235.42285 0 2712400 -235.42285 -235.42285 -3.6635028e-07 -3.4439379e-07 -3.8898146e-07 -3.6567558e-07 -235.42285 0 2712412 -235.42285 -235.42285 -3.9361357e-09 -1.3671893e-08 7.7405772e-09 -5.8770912e-09 -235.42285 0 Loop time of 0.612254 on 1 procs for 1075 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.422547282 -235.422852184 -235.422852184 Force two-norm initial, final = 0.232623 9.55637e-10 Force max component initial, final = 0.167933 4.03621e-10 Final line search alpha, max atom move = 0.5 2.0181e-10 Iterations, force evaluations = 1075 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30587 | 0.30587 | 0.30587 | 0.0 | 49.96 Neigh | 0.1967 | 0.1967 | 0.1967 | 0.0 | 32.13 Comm | 0.026333 | 0.026333 | 0.026333 | 0.0 | 4.30 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.03 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.15 Other | | 0.08228 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 632 Dangerous builds = 569 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2712412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2712412 -235.4349 -235.4349 -69.006279 0.13779185 -76.156933 -130.9997 -235.4349 0 2712500 -235.43537 -235.43537 15.85219 13.425951 13.674161 20.456457 -235.43537 0 2712600 -235.4355 -235.4355 -8.4806427 -11.144889 -10.775265 -3.521774 -235.4355 0 2712700 -235.43553 -235.43553 -3.1103382 -0.86458204 -1.1398925 -7.3265401 -235.43553 0 2712800 -235.4356 -235.4356 -0.80248262 -1.3025813 -0.46906801 -0.63579854 -235.4356 0 2712900 -235.43561 -235.43561 -0.16980861 -0.46465234 -0.29606253 0.25128904 -235.43561 0 2713000 -235.43561 -235.43561 0.28223907 0.34220906 0.65630665 -0.15179849 -235.43561 0 2713100 -235.43561 -235.43561 0.10595702 0.24254571 0.006497496 0.06882787 -235.43561 0 2713200 -235.43561 -235.43561 -0.00051226428 -0.000378936 0.00019986099 -0.0013577178 -235.43561 0 2713257 -235.43561 -235.43561 0.0027489552 0.0038217414 -0.0013519919 0.0057771163 -235.43561 0 Loop time of 0.556496 on 1 procs for 845 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.4348968 -235.435607113 -235.435607113 Force two-norm initial, final = 0.329267 1.65319e-05 Force max component initial, final = 0.280673 1.23796e-05 Final line search alpha, max atom move = 1 1.23796e-05 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27695 | 0.27695 | 0.27695 | 0.0 | 49.77 Neigh | 0.14369 | 0.14369 | 0.14369 | 0.0 | 25.82 Comm | 0.054624 | 0.054624 | 0.054624 | 0.0 | 9.82 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.12 Other | | 0.08044 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 702 Dangerous builds = 674 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2713257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2713257 -235.44113 -235.44113 -113.2198 -48.150581 -96.556136 -194.95268 -235.44113 0 2713300 -235.44273 -235.44273 -4.9962263 -6.2286491 -6.0213341 -2.7386958 -235.44273 0 2713400 -235.44274 -235.44274 -1.6860983 -0.19650206 -0.28680685 -4.5749859 -235.44274 0 2713500 -235.44275 -235.44275 2.7244584 1.7321635 1.7950466 4.6461651 -235.44275 0 2713600 -235.44276 -235.44276 -2.552945 -3.3159646 -3.264961 -1.0779094 -235.44276 0 2713700 -235.44283 -235.44283 -0.85239703 -0.32660412 -0.36287055 -1.8677164 -235.44283 0 2713800 -235.44285 -235.44285 -1.1391218 -1.2642884 -2.1551813 0.0021043592 -235.44285 0 2713900 -235.44285 -235.44285 -0.12381454 0.27934577 -0.51369367 -0.13709573 -235.44285 0 2714000 -235.44285 -235.44285 0.17823487 0.30981959 -0.025747078 0.2506321 -235.44285 0 2714100 -235.44285 -235.44285 0.0096010684 0.016760774 0.0071337628 0.0049086685 -235.44285 0 2714200 -235.44285 -235.44285 0.026518434 -0.028884246 0.056747664 0.051691884 -235.44285 0 2714300 -235.44285 -235.44285 0.0058098991 0.0041551118 0.011450926 0.0018236593 -235.44285 0 2714390 -235.44285 -235.44285 3.462056e-05 0.00014065764 -9.7024894e-05 6.0228933e-05 -235.44285 0 Loop time of 0.798259 on 1 procs for 1133 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.441128723 -235.442850863 -235.442850863 Force two-norm initial, final = 0.484187 7.0438e-07 Force max component initial, final = 0.417644 3.01189e-07 Final line search alpha, max atom move = 0.5 1.50595e-07 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41798 | 0.41798 | 0.41798 | 0.0 | 52.36 Neigh | 0.20799 | 0.20799 | 0.20799 | 0.0 | 26.06 Comm | 0.065013 | 0.065013 | 0.065013 | 0.0 | 8.14 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.13 Other | | 0.1061 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 748 Dangerous builds = 654 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2714390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2714390 -235.44526 -235.44526 -126.62649 -63.189048 -104.33866 -212.35175 -235.44526 0 2714400 -235.44561 -235.44561 -14.420599 -31.180862 -28.760182 16.679246 -235.44561 0 2714500 -235.44709 -235.44709 2.4290981 4.4521914 4.669489 -1.834386 -235.44709 0 2714600 -235.44712 -235.44712 -5.1270358 -4.6205821 -4.5735558 -6.1869695 -235.44712 0 2714700 -235.44727 -235.44727 -0.80643181 -0.11313474 -0.041123207 -2.2650375 -235.44727 0 2714800 -235.44729 -235.44729 1.2739245 -0.41226167 2.7250947 1.5089404 -235.44729 0 2714900 -235.44729 -235.44729 0.4415074 0.42923228 0.20256528 0.69272464 -235.44729 0 2715000 -235.44729 -235.44729 0.094043241 0.1507308 0.058278789 0.073120131 -235.44729 0 2715100 -235.44729 -235.44729 -0.11114532 -0.18329293 -0.12078321 -0.029359818 -235.44729 0 2715200 -235.44729 -235.44729 -0.01143268 -0.011928425 -0.0020162579 -0.020353358 -235.44729 0 2715300 -235.44729 -235.44729 -0.0012153597 -0.0057384537 0.0024292341 -0.00033685954 -235.44729 0 2715400 -235.44729 -235.44729 -0.0069665524 -0.01256712 -0.0072262734 -0.0011062634 -235.44729 0 2715500 -235.44729 -235.44729 3.2221892e-06 2.1167542e-05 1.2766965e-05 -2.4267939e-05 -235.44729 0 2715531 -235.44729 -235.44729 1.2348366e-05 7.0926853e-06 1.7207668e-05 1.2744745e-05 -235.44729 0 Loop time of 0.565882 on 1 procs for 1141 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.445258433 -235.447294411 -235.447294411 Force two-norm initial, final = 0.53203 5.3937e-08 Force max component initial, final = 0.45482 3.68491e-08 Final line search alpha, max atom move = 1 3.68491e-08 Iterations, force evaluations = 1141 2281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30241 | 0.30241 | 0.30241 | 0.0 | 53.44 Neigh | 0.13937 | 0.13937 | 0.13937 | 0.0 | 24.63 Comm | 0.057836 | 0.057836 | 0.057836 | 0.0 | 10.22 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.19 Other | | 0.06497 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 582 Dangerous builds = 539 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2715531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2715531 -235.44258 -235.44258 -75.402902 -27.005617 -96.232799 -102.97029 -235.44258 0 2715600 -235.44291 -235.44291 2.2237416 2.9100654 3.476462 0.28469735 -235.44291 0 2715700 -235.44293 -235.44293 -11.925754 -12.502769 -13.081183 -10.19331 -235.44293 0 2715800 -235.44293 -235.44293 2.0384627 1.8484126 1.8436689 2.4233068 -235.44293 0 2715900 -235.44293 -235.44293 0.59062379 0.85642425 0.5442522 0.37119491 -235.44293 0 2716000 -235.44293 -235.44293 0.008963386 -0.0080849291 0.0010965022 0.033878585 -235.44293 0 2716100 -235.44293 -235.44293 0.00024516764 0.0004695254 -0.00012993038 0.00039590789 -235.44293 0 2716200 -235.44293 -235.44293 9.6053401e-06 8.2894423e-06 -1.6197339e-05 3.6723917e-05 -235.44293 0 2716243 -235.44293 -235.44293 -5.1366424e-09 1.515807e-07 -1.1362883e-07 -5.3361796e-08 -235.44293 0 Loop time of 0.25247 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 = -235.442583101 -235.44293261 -235.44293261 Force two-norm initial, final = 0.309393 8.48975e-09 Force max component initial, final = 0.220492 1.91877e-09 Final line search alpha, max atom move = 0.5 9.59387e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16723 | 0.16723 | 0.16723 | 0.0 | 66.24 Neigh | 0.033852 | 0.033852 | 0.033852 | 0.0 | 13.41 Comm | 0.01365 | 0.01365 | 0.01365 | 0.0 | 5.41 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.05 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.25 Other | | 0.03698 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 164 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2716243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2716243 -235.42242 -235.42242 -8.7843899 5.25771 -74.241351 42.630471 -235.42242 0 2716300 -235.42267 -235.42267 -0.11310456 -0.1609077 -0.21377678 0.035370799 -235.42267 0 2716400 -235.42267 -235.42267 -0.19194827 -0.24820647 -0.038791219 -0.28884711 -235.42267 0 2716500 -235.42267 -235.42267 -0.0084825103 -0.020707444 -0.011597506 0.0068574186 -235.42267 0 2716600 -235.42267 -235.42267 -0.0015746195 -0.0047408672 -0.039122511 0.03913952 -235.42267 0 2716653 -235.42267 -235.42267 -0.0006113887 -0.0009041762 0.00082585896 -0.0017558488 -235.42267 0 Loop time of 0.154241 on 1 procs for 410 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.422421312 -235.422668476 -235.422668476 Force two-norm initial, final = 0.187023 1.11987e-05 Force max component initial, final = 0.158951 3.75828e-06 Final line search alpha, max atom move = 1 3.75828e-06 Iterations, force evaluations = 410 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11716 | 0.11716 | 0.11716 | 0.0 | 75.96 Neigh | 0.0088155 | 0.0088155 | 0.0088155 | 0.0 | 5.72 Comm | 0.0067749 | 0.0067749 | 0.0067749 | 0.0 | 4.39 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.04 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.22 Other | | 0.02109 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 46 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2716653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2716653 -235.3854 -235.3854 71.567441 40.314774 -29.324556 203.71211 -235.3854 0 2716700 -235.38747 -235.38747 -6.7514176 -4.1063952 -0.17957113 -15.968287 -235.38747 0 2716800 -235.38758 -235.38758 5.802239 3.6216161 0.4725282 13.312573 -235.38758 0 2716900 -235.38763 -235.38763 -7.8966345 -8.9227014 -10.661476 -4.1057256 -235.38763 0 2717000 -235.38766 -235.38766 -2.3613453 -1.3562864 0.068232067 -5.7959814 -235.38766 0 2717100 -235.38768 -235.38768 3.2192472 2.2785142 0.96341892 6.4158086 -235.38768 0 2717200 -235.3877 -235.3877 -4.3439267 -4.858265 -5.7296664 -2.4438486 -235.3877 0 2717300 -235.38771 -235.38771 -1.574162 -0.80881468 0.2736014 -4.1872726 -235.38771 0 2717400 -235.38772 -235.38772 2.6713984 2.075987 1.2654883 4.6727199 -235.38772 0 2717500 -235.38773 -235.38773 -2.5363591 -2.9432218 -3.605345 -1.0605106 -235.38773 0 2717600 -235.38773 -235.38773 -0.77701135 -0.0081469247 1.0926376 -3.4155248 -235.38773 0 2717700 -235.3878 -235.3878 2.1349917 1.9966841 1.8528165 2.5554744 -235.3878 0 2717800 -235.38781 -235.38781 -1.3196295 -0.92183015 -1.9346739 -1.1023844 -235.38781 0 2717900 -235.38781 -235.38781 0.68489993 0.56253126 0.87129465 0.62087388 -235.38781 0 2718000 -235.38781 -235.38781 0.01458387 0.016190656 0.0049998383 0.022561117 -235.38781 0 2718100 -235.38781 -235.38781 -0.025645682 -0.024062081 0.019232028 -0.072106994 -235.38781 0 2718151 -235.38781 -235.38781 0.0079449663 0.0068366186 -0.0033792275 0.020377508 -235.38781 0 Loop time of 1.03786 on 1 procs for 1498 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.385397855 -235.387811183 -235.387811183 Force two-norm initial, final = 0.462036 5.05401e-05 Force max component initial, final = 0.436133 4.36072e-05 Final line search alpha, max atom move = 1 4.36072e-05 Iterations, force evaluations = 1498 2996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42419 | 0.42419 | 0.42419 | 0.0 | 40.87 Neigh | 0.43202 | 0.43202 | 0.43202 | 0.0 | 41.63 Comm | 0.073887 | 0.073887 | 0.073887 | 0.0 | 7.12 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.03 Modify | 0.0015409 | 0.0015409 | 0.0015409 | 0.0 | 0.15 Other | | 0.1059 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1736 Dangerous builds = 1548 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2718151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2718151 -235.34237 -235.34237 165.79328 86.938367 53.154628 357.28685 -235.34237 0 2718200 -235.34677 -235.34677 -22.291046 -33.950327 -51.544722 18.621912 -235.34677 0 2718300 -235.34747 -235.34747 12.075119 14.902738 19.285039 2.0375805 -235.34747 0 2718400 -235.34775 -235.34775 -16.099491 -15.06596 -14.15387 -19.078644 -235.34775 0 2718500 -235.34789 -235.34789 -7.3050722 -11.11001 -16.600648 5.7954409 -235.34789 0 2718600 -235.348 -235.348 5.088034 6.3559286 8.2213359 0.68683761 -235.348 0 2718700 -235.34807 -235.34807 -8.6775398 -8.1018744 -7.6072815 -10.323463 -235.34807 0 2718800 -235.34812 -235.34812 -4.421036 -6.7334717 -10.022838 3.4932017 -235.34812 0 2718900 -235.34831 -235.34831 -1.9527972 -3.1533653 -4.8106935 2.1056673 -235.34831 0 2719000 -235.34832 -235.34832 2.2074021 2.7764837 3.6090052 0.23671733 -235.34832 0 2719100 -235.34833 -235.34833 -3.12653 -2.7963813 -2.4520959 -4.1311127 -235.34833 0 2719200 -235.34834 -235.34834 -1.3986862 -2.3112647 -3.5750322 1.6902383 -235.34834 0 2719300 -235.34835 -235.34835 2.6660666 3.0552828 3.6598383 1.2830788 -235.34835 0 2719400 -235.34836 -235.34836 -2.7574986 -2.311518 -1.8019291 -4.1590488 -235.34836 0 2719500 -235.34837 -235.34837 -1.2296971 -2.1279441 -3.3694277 1.8082805 -235.34837 0 2719600 -235.34849 -235.34849 1.7347137 2.2743818 3.0447283 -0.11496907 -235.34849 0 2719700 -235.34851 -235.34851 0.56135057 0.50416488 0.44452184 0.735365 -235.34851 0 2719800 -235.34851 -235.34851 -0.060288394 -0.073067213 -0.13100029 0.023202322 -235.34851 0 2719900 -235.34851 -235.34851 0.16666299 0.15813842 0.41222383 -0.070373286 -235.34851 0 2720000 -235.34851 -235.34851 -0.053108981 -0.054466564 -0.052247033 -0.052613348 -235.34851 0 2720100 -235.34851 -235.34851 -0.050775156 -0.028385691 -0.10469284 -0.019246939 -235.34851 0 2720200 -235.34851 -235.34851 -0.014531875 -0.015065409 -0.0087734568 -0.019756759 -235.34851 0 2720300 -235.34851 -235.34851 -0.011928023 0.090625307 -0.11835504 -0.008054335 -235.34851 0 2720400 -235.34851 -235.34851 -0.0038109363 -0.0034697973 -0.0031942847 -0.0047687269 -235.34851 0 2720500 -235.34851 -235.34851 -0.0035910673 -0.0046973524 0.0085480478 -0.014623897 -235.34851 0 2720600 -235.34851 -235.34851 -0.0042779251 -0.0039728225 -0.0025029993 -0.0063579536 -235.34851 0 2720700 -235.34851 -235.34851 0.012674514 0.0059302727 0.013773144 0.018320126 -235.34851 0 2720800 -235.34851 -235.34851 0.0019842958 0.002178774 0.001732503 0.0020416104 -235.34851 0 2720900 -235.34851 -235.34851 0.0049936182 0.0069298836 0.0029317127 0.0051192584 -235.34851 0 2720966 -235.34851 -235.34851 1.0856382e-06 0.00017622566 -0.00083888526 0.00066591652 -235.34851 0 Loop time of 1.76043 on 1 procs for 2815 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.342371422 -235.348514674 -235.348514674 Force two-norm initial, final = 0.812381 2.69282e-06 Force max component initial, final = 0.765027 1.79731e-06 Final line search alpha, max atom move = 1 1.79731e-06 Iterations, force evaluations = 2815 5630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83539 | 0.83539 | 0.83539 | 0.0 | 47.45 Neigh | 0.56747 | 0.56747 | 0.56747 | 0.0 | 32.23 Comm | 0.11866 | 0.11866 | 0.11866 | 0.0 | 6.74 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.03 Modify | 0.0026321 | 0.0026321 | 0.0026321 | 0.0 | 0.15 Other | | 0.2358 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 2474 Dangerous builds = 2200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2720966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2720966 -235.30618 -235.30618 228.59791 107.72503 145.17704 432.89165 -235.30618 0 2721000 -235.31243 -235.31243 -3.524537 -0.92189422 1.1717873 -10.823504 -235.31243 0 2721100 -235.31258 -235.31258 7.9806845 4.5074214 1.5075168 17.927115 -235.31258 0 2721200 -235.31269 -235.31269 -12.454158 -14.47813 -16.532245 -6.3520987 -235.31269 0 2721300 -235.31277 -235.31277 -4.2262667 -2.1035717 -0.27117298 -10.304055 -235.31277 0 2721400 -235.31324 -235.31324 -3.0260366 -6.8184694 -0.20520699 -2.0544334 -235.31324 0 2721500 -235.3133 -235.3133 19.739095 28.617437 3.5780633 27.021784 -235.3133 0 2721600 -235.31335 -235.31335 1.0140562 1.3067666 1.3853825 0.35001957 -235.31335 0 2721700 -235.31336 -235.31336 -0.55718707 -0.46371204 -0.49961595 -0.70823322 -235.31336 0 2721800 -235.31336 -235.31336 0.0068255042 0.0057380236 0.0047008595 0.010037629 -235.31336 0 2721900 -235.31336 -235.31336 0.0041197207 -0.00042601289 0.0057605676 0.0070246075 -235.31336 0 2722000 -235.31336 -235.31336 0.00016024511 -5.2288955e-05 -0.00051525464 0.0010482789 -235.31336 0 2722028 -235.31336 -235.31336 -2.1402811e-07 4.1582359e-06 -7.9522097e-06 3.1518894e-06 -235.31336 0 Loop time of 0.866192 on 1 procs for 1062 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.306176001 -235.313359232 -235.313359232 Force two-norm initial, final = 1.01977 5.25964e-08 Force max component initial, final = 0.927283 1.704e-08 Final line search alpha, max atom move = 0.5 8.52001e-09 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36889 | 0.36889 | 0.36889 | 0.0 | 42.59 Neigh | 0.34069 | 0.34069 | 0.34069 | 0.0 | 39.33 Comm | 0.089488 | 0.089488 | 0.089488 | 0.0 | 10.33 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.10 Other | | 0.06605 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 822 Dangerous builds = 689 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2722028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2722028 -235.2769 -235.2769 245.78235 121.68526 179.43408 436.22772 -235.2769 0 2722100 -235.2822 -235.2822 -16.76032 -20.156587 -21.531043 -8.5933301 -235.2822 0 2722200 -235.28234 -235.28234 -5.7525461 -2.3488014 -0.93779545 -13.971041 -235.28234 0 2722300 -235.28244 -235.28244 6.5436485 3.2722545 1.9155121 14.443179 -235.28244 0 2722400 -235.28253 -235.28253 4.5795572 6.505655 7.3641259 -0.13110936 -235.28253 0 2722500 -235.28258 -235.28258 -7.8963802 -7.2330516 -7.036384 -9.4197049 -235.28258 0 2722600 -235.28262 -235.28262 -3.6380944 -6.5482932 -7.8259464 3.4599564 -235.28262 0 2722700 -235.28265 -235.28265 2.9559819 4.2586069 4.8369556 -0.22761665 -235.28265 0 2722800 -235.28268 -235.28268 -5.876983 -5.3483319 -5.1888376 -7.0937795 -235.28268 0 2722900 -235.2827 -235.2827 -2.4652196 -4.6088469 -5.5416442 2.7548324 -235.2827 0 2723000 -235.28272 -235.28272 2.4207143 3.5699651 4.0769927 -0.38481507 -235.28272 0 2723100 -235.28274 -235.28274 -4.6292231 -4.1317558 -3.9728265 -5.783087 -235.28274 0 2723200 -235.28275 -235.28275 -1.9420242 -3.6618476 -4.4066865 2.2424614 -235.28275 0 2723300 -235.28276 -235.28276 2.3479385 3.2850338 3.701236 0.057545579 -235.28276 0 2723400 -235.28278 -235.28278 -3.8384417 -3.3692808 -3.2143602 -4.9316839 -235.28278 0 2723500 -235.28279 -235.28279 -1.7032561 -3.2143334 -3.8665275 1.9710924 -235.28279 0 2723600 -235.2828 -235.2828 2.4247138 3.1830742 3.5246647 0.56640252 -235.2828 0 2723700 -235.28281 -235.28281 -3.1690919 -2.6959345 -2.5326004 -4.2787409 -235.28281 0 2723800 -235.28282 -235.28282 -1.4462907 -2.8086666 -3.3943494 1.8641441 -235.28282 0 2723900 -235.28282 -235.28282 2.6904647 3.317254 3.6063885 1.1477518 -235.28282 0 2724000 -235.28283 -235.28283 -2.8610574 -2.3196883 -2.1247927 -4.1386912 -235.28283 0 2724100 -235.28284 -235.28284 -1.4084765 -2.5784712 -3.0822555 1.4352972 -235.28284 0 2724200 -235.28285 -235.28285 3.0599875 3.521023 3.7446735 1.9142659 -235.28285 0 2724300 -235.28286 -235.28286 1.8604361 1.4907943 1.3545597 2.7359545 -235.28286 0 2724400 -235.283 -235.283 0.77663507 -2.86039 -0.109124 5.2994192 -235.283 0 2724500 -235.283 -235.283 -2.4067686 -1.7735635 -3.2224069 -2.2243355 -235.283 0 2724600 -235.283 -235.283 -0.17538107 -0.2351017 -0.03999706 -0.25104445 -235.283 0 2724700 -235.283 -235.283 -0.032904891 0.030556437 -0.071935029 -0.05733608 -235.283 0 2724800 -235.283 -235.283 -0.030699379 -0.02019755 -0.034265539 -0.037635048 -235.283 0 2724900 -235.283 -235.283 0.019189041 0.011610218 0.017144993 0.028811912 -235.283 0 2724921 -235.283 -235.283 0.00084042243 0.0010131432 0.0011331546 0.00037496941 -235.283 0 Loop time of 1.80658 on 1 procs for 2893 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.276900244 -235.283002571 -235.283002571 Force two-norm initial, final = 1.05669 5.73167e-06 Force max component initial, final = 0.934903 2.4291e-06 Final line search alpha, max atom move = 1 2.4291e-06 Iterations, force evaluations = 2893 5786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73632 | 0.73632 | 0.73632 | 0.0 | 40.76 Neigh | 0.77547 | 0.77547 | 0.77547 | 0.0 | 42.93 Comm | 0.13716 | 0.13716 | 0.13716 | 0.0 | 7.59 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.03 Modify | 0.0025029 | 0.0025029 | 0.0025029 | 0.0 | 0.14 Other | | 0.1546 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 3821 Dangerous builds = 3412 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2724921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2724921 -235.24987 -235.24987 214.89108 108.59921 161.35654 374.7175 -235.24987 0 2725000 -235.25294 -235.25294 -3.3708001 -1.2489828 -0.97782607 -7.8855915 -235.25294 0 2725100 -235.25297 -235.25297 4.0198867 2.2044039 1.9303998 7.9248565 -235.25297 0 2725200 -235.25299 -235.25299 -5.6798158 -6.8870384 -7.1225506 -3.0298585 -235.25299 0 2725300 -235.25302 -235.25302 -2.1953735 -0.72238248 -0.49796888 -5.3657691 -235.25302 0 2725400 -235.25304 -235.25304 3.0042735 1.7467876 1.5597925 5.7062404 -235.25304 0 2725500 -235.25305 -235.25305 -4.0437657 -4.9048583 -5.0722262 -2.1542124 -235.25305 0 2725600 -235.25306 -235.25306 -1.5585602 -0.24095436 -0.037932579 -4.3967936 -235.25306 0 2725700 -235.2532 -235.2532 -8.672089 -11.158873 -4.7801121 -10.077282 -235.2532 0 2725800 -235.25322 -235.25322 2.0276699 3.1703015 1.8378217 1.0748866 -235.25322 0 2725900 -235.25322 -235.25322 0.048193897 0.091649183 -0.0042645629 0.05719707 -235.25322 0 2726000 -235.25322 -235.25322 -0.018034581 -0.012114457 -0.0098311548 -0.032158131 -235.25322 0 2726100 -235.25322 -235.25322 -0.097828145 -0.018360151 -0.037499601 -0.23762468 -235.25322 0 2726200 -235.25322 -235.25322 -0.016775492 -0.0098688218 -0.014152594 -0.026305059 -235.25322 0 2726300 -235.25322 -235.25322 -0.0087412974 3.7930469e-05 -0.011608714 -0.014653108 -235.25322 0 2726400 -235.25322 -235.25322 -0.0044525063 -0.01267835 0.0011620183 -0.0018411871 -235.25322 0 2726500 -235.25322 -235.25322 -0.0032859326 -0.0065307753 -0.0006589811 -0.0026680413 -235.25322 0 2726600 -235.25322 -235.25322 -0.013295629 -0.0043061508 -0.018223919 -0.017356816 -235.25322 0 2726700 -235.25322 -235.25322 -0.00012482777 -0.00020187661 -0.00019848431 2.5877617e-05 -235.25322 0 2726800 -235.25322 -235.25322 -9.9209506e-07 7.8023549e-06 2.5268986e-05 -3.6047627e-05 -235.25322 0 2726845 -235.25322 -235.25322 7.5886723e-06 1.7304716e-05 7.683305e-06 -2.2220041e-06 -235.25322 0 Loop time of 1.10706 on 1 procs for 1924 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.249873764 -235.253218868 -235.253218868 Force two-norm initial, final = 0.913898 6.50681e-08 Force max component initial, final = 0.803464 3.7129e-08 Final line search alpha, max atom move = 1 3.7129e-08 Iterations, force evaluations = 1924 3847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57067 | 0.57067 | 0.57067 | 0.0 | 51.55 Neigh | 0.29713 | 0.29713 | 0.29713 | 0.0 | 26.84 Comm | 0.056185 | 0.056185 | 0.056185 | 0.0 | 5.08 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.03 Modify | 0.0018604 | 0.0018604 | 0.0018604 | 0.0 | 0.17 Other | | 0.1809 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1260 Dangerous builds = 1098 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2726845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2726845 -235.21832 -235.21832 226.77926 115.21937 167.54546 397.57295 -235.21832 0 2726900 -235.22144 -235.22144 -6.9898225 -14.393578 -14.310851 7.7349606 -235.22144 0 2727000 -235.22156 -235.22156 5.0512643 8.3590389 8.3270936 -1.5323396 -235.22156 0 2727100 -235.22164 -235.22164 -9.5875945 -8.5726293 -8.6238238 -11.566331 -235.22164 0 2727200 -235.22176 -235.22176 30.000896 -2.9470189 -2.4270902 95.376797 -235.22176 0 2727300 -235.2219 -235.2219 2.657567 1.6155217 1.6390278 4.7181515 -235.2219 0 2727400 -235.22191 -235.22191 -2.2207864 -2.899432 -2.8999668 -0.86296041 -235.22191 0 2727500 -235.22198 -235.22198 2.3145659 1.4574742 1.4795084 4.0067152 -235.22198 0 2727600 -235.22202 -235.22202 -3.6891272 -7.5104748 -3.0785933 -0.47831356 -235.22202 0 2727700 -235.22203 -235.22203 -6.2922073 -7.281647 -8.2937526 -3.3012223 -235.22203 0 2727800 -235.22203 -235.22203 0.016536457 0.028490093 0.078462689 -0.057343411 -235.22203 0 2727900 -235.22203 -235.22203 0.0030018396 0.0062377204 -0.0076504222 0.010418221 -235.22203 0 2728000 -235.22203 -235.22203 0.027680287 0.06506406 0.0031575291 0.014819272 -235.22203 0 2728100 -235.22203 -235.22203 0.010821153 -0.0027889613 0.018781777 0.016470643 -235.22203 0 2728200 -235.22203 -235.22203 0.003482605 0.0025448334 0.0042328461 0.0036701355 -235.22203 0 2728211 -235.22203 -235.22203 -0.0097762099 -0.017406766 0.00082655656 -0.012748421 -235.22203 0 Loop time of 0.712746 on 1 procs for 1366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.218319077 -235.222034832 -235.222034832 Force two-norm initial, final = 0.966421 4.85037e-05 Force max component initial, final = 0.852769 3.73607e-05 Final line search alpha, max atom move = 1 3.73607e-05 Iterations, force evaluations = 1366 2731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33728 | 0.33728 | 0.33728 | 0.0 | 47.32 Neigh | 0.25211 | 0.25211 | 0.25211 | 0.0 | 35.37 Comm | 0.045522 | 0.045522 | 0.045522 | 0.0 | 6.39 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.04 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.17 Other | | 0.0764 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1220 Dangerous builds = 1070 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2728211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2728211 -235.19287 -235.19287 298.8006 190.09538 208.94504 497.36139 -235.19287 0 2728300 -235.19872 -235.19872 -13.784872 -17.215385 -16.984486 -7.154746 -235.19872 0 2728400 -235.1988 -235.1988 -4.8919864 -1.3663424 -1.6954365 -11.61418 -235.1988 0 2728500 -235.19886 -235.19886 5.313692 2.5515313 2.8003671 10.589178 -235.19886 0 2728600 -235.19911 -235.19911 -0.91893327 -2.2512844 -2.1323855 1.6268701 -235.19911 0 2728700 -235.19925 -235.19925 -1.2448219 -2.0447719 -1.9964579 0.30676421 -235.19925 0 2728800 -235.1993 -235.1993 -1.8114435 -4.2029066 1.1855585 -2.4169823 -235.1993 0 2728900 -235.1993 -235.1993 1.8458496 3.3527899 0.25349319 1.9312658 -235.1993 0 2729000 -235.1993 -235.1993 -0.00064508553 -0.038987981 -0.01527293 0.052325655 -235.1993 0 2729100 -235.1993 -235.1993 0.022372615 -0.0061801057 0.0035499452 0.069748005 -235.1993 0 2729200 -235.1993 -235.1993 0.0075058787 0.01473683 0.0073598585 0.0004209477 -235.1993 0 2729300 -235.1993 -235.1993 5.8351946e-06 3.1187781e-06 8.3109752e-06 6.0758306e-06 -235.1993 0 2729377 -235.1993 -235.1993 -3.8677185e-08 1.7139439e-08 -6.897659e-08 -6.4194405e-08 -235.1993 0 Loop time of 0.769388 on 1 procs for 1166 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192872183 -235.199303619 -235.199303619 Force two-norm initial, final = 1.2385 3.0848e-10 Force max component initial, final = 1.0672 1.48092e-10 Final line search alpha, max atom move = 1 1.48092e-10 Iterations, force evaluations = 1166 2331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46619 | 0.46619 | 0.46619 | 0.0 | 60.59 Neigh | 0.18682 | 0.18682 | 0.18682 | 0.0 | 24.28 Comm | 0.035143 | 0.035143 | 0.035143 | 0.0 | 4.57 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.13 Other | | 0.08002 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 846 Dangerous builds = 724 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2729377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2729377 -235.18689 -235.18689 333.08441 246.99598 228.59158 523.66567 -235.18689 0 2729400 -235.19238 -235.19238 -23.555012 -18.540337 -18.480264 -33.644436 -235.19238 0 2729500 -235.19267 -235.19267 -7.593533 -15.995371 -16.073152 9.2879239 -235.19267 0 2729600 -235.19284 -235.19284 6.288035 10.025481 10.067557 -1.2289327 -235.19284 0 2729700 -235.19295 -235.19295 -11.379505 -10.265394 -10.296124 -13.576998 -235.19295 0 2729800 -235.19303 -235.19303 -4.2420711 -8.8567017 -8.9297836 5.0602722 -235.19303 0 2729900 -235.19308 -235.19308 3.7676657 6.0190793 6.0559162 -0.77199847 -235.19308 0 2730000 -235.19313 -235.19313 -7.4328124 -6.6991224 -6.7192097 -8.8801052 -235.19313 0 2730100 -235.1932 -235.1932 7.2571113 9.5861697 9.6391354 2.5460289 -235.1932 0 2730200 -235.19331 -235.19331 2.9617154 1.7439717 1.7396488 5.4015257 -235.19331 0 2730300 -235.19332 -235.19332 -3.4810961 -4.409536 -4.4332271 -1.6005253 -235.19332 0 2730400 -235.19333 -235.19333 -1.2959806 0.050593175 0.061939673 -4.0004745 -235.19333 0 2730500 -235.1935 -235.1935 -10.290679 -6.2870767 -6.2886869 -18.296272 -235.1935 0 2730600 -235.19351 -235.19351 0.23186751 0.15593018 -0.061980534 0.60165287 -235.19351 0 2730700 -235.19352 -235.19352 -0.093900551 -0.30544653 -0.058597773 0.08234265 -235.19352 0 2730800 -235.19352 -235.19352 -0.0061721715 -0.045348843 0.044287693 -0.017455365 -235.19352 0 2730900 -235.19352 -235.19352 -0.029609937 0.15583062 -0.13881406 -0.10584637 -235.19352 0 2731000 -235.19352 -235.19352 -0.020404575 -0.01811537 -0.013382169 -0.029716185 -235.19352 0 2731081 -235.19352 -235.19352 0.027074885 0.029387887 0.031904213 0.019932555 -235.19352 0 Loop time of 1.32203 on 1 procs for 1704 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.186885863 -235.193519176 -235.193519176 Force two-norm initial, final = 1.34736 0.000116128 Force max component initial, final = 1.12419 6.85378e-05 Final line search alpha, max atom move = 1 6.85378e-05 Iterations, force evaluations = 1704 3407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5852 | 0.5852 | 0.5852 | 0.0 | 44.27 Neigh | 0.51474 | 0.51474 | 0.51474 | 0.0 | 38.94 Comm | 0.074806 | 0.074806 | 0.074806 | 0.0 | 5.66 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.02 Modify | 0.0016141 | 0.0016141 | 0.0016141 | 0.0 | 0.12 Other | | 0.1454 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1859 Dangerous builds = 1659 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2731081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2731081 -235.19376 -235.19376 252.05946 193.42967 204.8042 357.94451 -235.19376 0 2731100 -235.19537 -235.19537 13.346464 14.852445 14.246307 10.94064 -235.19537 0 2731200 -235.1955 -235.1955 -10.40723 -9.3444089 -9.3270568 -12.550225 -235.1955 0 2731300 -235.19556 -235.19556 -3.4319706 -7.277746 -7.3476552 4.3294892 -235.19556 0 2731400 -235.1956 -235.1956 2.9597939 4.8024211 4.8357541 -0.75879347 -235.1956 0 2731500 -235.19571 -235.19571 -44.010871 -38.343004 -38.254715 -55.434895 -235.19571 0 2731600 -235.1958 -235.1958 -0.95747374 -1.1682426 -0.85862111 -0.8455575 -235.1958 0 2731700 -235.1958 -235.1958 0.1115752 0.10101356 0.1655936 0.068118433 -235.1958 0 2731800 -235.1958 -235.1958 0.057086374 0.11937273 -0.0076905513 0.059576942 -235.1958 0 2731900 -235.1958 -235.1958 0.014441063 0.015358734 0.02098718 0.0069772762 -235.1958 0 2732000 -235.1958 -235.1958 0.035648212 0.0048845097 0.036174088 0.065886037 -235.1958 0 2732100 -235.1958 -235.1958 0.0075275243 -0.001806298 0.0036148763 0.020773995 -235.1958 0 2732200 -235.1958 -235.1958 -0.0025078994 0.0079163773 0.0011870038 -0.016627079 -235.1958 0 2732240 -235.1958 -235.1958 -0.0026891855 -0.0049212562 -0.00025941893 -0.0028868813 -235.1958 0 Loop time of 0.746719 on 1 procs for 1159 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193758585 -235.19579845 -235.19579845 Force two-norm initial, final = 0.982895 1.78915e-05 Force max component initial, final = 0.768798 1.05736e-05 Final line search alpha, max atom move = 1 1.05736e-05 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3464 | 0.3464 | 0.3464 | 0.0 | 46.39 Neigh | 0.26944 | 0.26944 | 0.26944 | 0.0 | 36.08 Comm | 0.06261 | 0.06261 | 0.06261 | 0.0 | 8.38 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.03 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.14 Other | | 0.06702 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 778 Dangerous builds = 688 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2732240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2732240 -235.1971 -235.1971 226.79241 180.3377 187.98863 312.0509 -235.1971 0 2732300 -235.19827 -235.19827 -11.015209 -13.674517 -13.650434 -5.7206745 -235.19827 0 2732400 -235.19833 -235.19833 -4.2042746 -1.3610364 -1.3674773 -9.8843101 -235.19833 0 2732500 -235.19836 -235.19836 4.473958 2.5164179 2.5197939 8.3856622 -235.19836 0 2732600 -235.19845 -235.19845 -13.464119 -12.121045 -12.10806 -16.163252 -235.19845 0 2732700 -235.19851 -235.19851 -0.95852781 -0.70447657 -1.1595519 -1.011555 -235.19851 0 2732800 -235.19852 -235.19852 0.55864452 0.2262999 0.49232302 0.95731063 -235.19852 0 2732900 -235.19852 -235.19852 -0.011597507 -0.012704793 -0.011086635 -0.011001093 -235.19852 0 2733000 -235.19852 -235.19852 0.00011759741 0.00018575098 -0.0016477103 0.0018147515 -235.19852 0 2733100 -235.19852 -235.19852 -2.8457691e-05 -0.00012467924 -7.6753003e-05 0.00011605917 -235.19852 0 2733200 -235.19852 -235.19852 -8.9854062e-06 -5.2629079e-05 -1.8004179e-05 4.367704e-05 -235.19852 0 2733300 -235.19852 -235.19852 -0.00011663879 -9.5629275e-05 -0.00010295289 -0.00015133421 -235.19852 0 2733327 -235.19852 -235.19852 -9.0305942e-07 -8.2693409e-07 -1.0065484e-06 -8.7569578e-07 -235.19852 0 Loop time of 0.681421 on 1 procs for 1087 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.197096213 -235.198517363 -235.198517363 Force two-norm initial, final = 0.876945 1.05653e-08 Force max component initial, final = 0.67045 2.85835e-09 Final line search alpha, max atom move = 0.5 1.42917e-09 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31742 | 0.31742 | 0.31742 | 0.0 | 46.58 Neigh | 0.26219 | 0.26219 | 0.26219 | 0.0 | 38.48 Comm | 0.035898 | 0.035898 | 0.035898 | 0.0 | 5.27 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.15 Other | | 0.06468 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 788 Dangerous builds = 758 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2733327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2733327 -235.19994 -235.19994 185.7705 152.22985 152.18435 252.8973 -235.19994 0 2733400 -235.20069 -235.20069 -3.4870404 -7.6178593 -7.5556016 4.7123396 -235.20069 0 2733500 -235.20073 -235.20073 2.8683413 4.6846015 4.656623 -0.7362007 -235.20073 0 2733600 -235.20075 -235.20075 -4.9130501 -4.313312 -4.3154958 -6.1103426 -235.20075 0 2733700 -235.20082 -235.20082 -3.7581512 -9.830581 -9.7514625 8.3075899 -235.20082 0 2733800 -235.20085 -235.20085 -0.85162028 0.7484961 -3.1675126 -0.13584433 -235.20085 0 2733900 -235.20086 -235.20086 0.10799539 0.233024 0.13281885 -0.041856683 -235.20086 0 2734000 -235.20086 -235.20086 0.15018917 0.2057787 -0.057251946 0.30204075 -235.20086 0 2734100 -235.20086 -235.20086 -0.026371325 -0.033166427 -0.027634088 -0.018313461 -235.20086 0 2734194 -235.20086 -235.20086 -0.0057703617 -0.00469563 -0.0053859905 -0.0072294647 -235.20086 0 Loop time of 0.479031 on 1 procs for 867 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 = -235.199941351 -235.200856268 -235.200856268 Force two-norm initial, final = 0.716642 2.20488e-05 Force max component initial, final = 0.543516 1.55388e-05 Final line search alpha, max atom move = 1 1.55388e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22598 | 0.22598 | 0.22598 | 0.0 | 47.17 Neigh | 0.17034 | 0.17034 | 0.17034 | 0.0 | 35.56 Comm | 0.030148 | 0.030148 | 0.030148 | 0.0 | 6.29 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.17 Other | | 0.05162 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 758 Dangerous builds = 719 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2734194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2734194 -235.20198 -235.20198 122.03627 99.665653 100.7414 165.70176 -235.20198 0 2734200 -235.20227 -235.20227 -31.68889 -41.004293 -47.149482 -6.9128951 -235.20227 0 2734300 -235.20231 -235.20231 -1.763668 -0.20959246 -0.24113788 -4.8402736 -235.20231 0 2734400 -235.20232 -235.20232 2.731078 1.6585378 1.6790248 4.8556715 -235.20232 0 2734500 -235.20233 -235.20233 -1.8609246 -2.678562 -2.6583939 -0.24581785 -235.20233 0 2734600 -235.20236 -235.20236 0.37133759 0.4838076 0.64951275 -0.019307574 -235.20236 0 2734700 -235.20236 -235.20236 -0.19556925 -0.049141709 -0.089204051 -0.448362 -235.20236 0 2734800 -235.20236 -235.20236 0.0055213653 0.027147674 0.053791944 -0.064375523 -235.20236 0 2734900 -235.20236 -235.20236 -1.5087588e-05 -5.8531343e-05 0.00011934151 -0.00010607293 -235.20236 0 2735000 -235.20236 -235.20236 -8.3650032e-06 2.9913212e-05 -4.9578533e-06 -5.0050368e-05 -235.20236 0 2735100 -235.20236 -235.20236 -1.4226678e-09 4.0021104e-09 9.3100515e-10 -9.201119e-09 -235.20236 0 2735168 -235.20236 -235.20236 -2.2856317e-09 1.0795314e-09 -3.1920618e-09 -4.7443646e-09 -235.20236 0 Loop time of 0.536854 on 1 procs for 974 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20198385 -235.202360931 -235.202360931 Force two-norm initial, final = 0.470544 2.91716e-11 Force max component initial, final = 0.356203 1.01994e-11 Final line search alpha, max atom move = 1 1.01994e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27792 | 0.27792 | 0.27792 | 0.0 | 51.77 Neigh | 0.15495 | 0.15495 | 0.15495 | 0.0 | 28.86 Comm | 0.042505 | 0.042505 | 0.042505 | 0.0 | 7.92 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.17 Other | | 0.06037 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 622 Dangerous builds = 546 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2735168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2735168 -235.20286 -235.20286 51.863284 41.529732 43.133564 70.926558 -235.20286 0 2735200 -235.20292 -235.20292 1.8758474 2.9019344 2.5632388 0.1623691 -235.20292 0 2735300 -235.20293 -235.20293 0.2559783 -0.028854918 0.14505644 0.65173339 -235.20293 0 2735392 -235.20293 -235.20293 0.008587633 0.0067714809 0.0090022806 0.0099891374 -235.20293 0 Loop time of 0.070734 on 1 procs for 224 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202863012 -235.202929479 -235.202929479 Force two-norm initial, final = 0.200325 3.87961e-05 Force max component initial, final = 0.152492 2.1477e-05 Final line search alpha, max atom move = 1 2.1477e-05 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048355 | 0.048355 | 0.048355 | 0.0 | 68.36 Neigh | 0.0081186 | 0.0081186 | 0.0081186 | 0.0 | 11.48 Comm | 0.0037344 | 0.0037344 | 0.0037344 | 0.0 | 5.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.04 Modify | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.27 Other | | 0.01031 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2735392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2735392 -235.20284 -235.20284 -9.7510691 -7.8449967 -7.9589436 -13.449267 -235.20284 0 2735400 -235.20284 -235.20284 -8.0698543 -5.8771595 -5.9573374 -12.375066 -235.20284 0 2735500 -235.20284 -235.20284 0.084887245 0.054826328 0.13646251 0.063372902 -235.20284 0 2735600 -235.20284 -235.20284 0.028128737 0.011645637 0.019114379 0.053626194 -235.20284 0 2735700 -235.20284 -235.20284 0.052651746 0.010254632 0.075474496 0.07222611 -235.20284 0 2735800 -235.20284 -235.20284 0.012158907 0.012921479 0.011851235 0.011704007 -235.20284 0 2735900 -235.20284 -235.20284 0.00059027626 0.00069931565 -0.00019743285 0.001268946 -235.20284 0 2736000 -235.20284 -235.20284 -0.0014250723 -0.0013092952 -0.0013336194 -0.0016323023 -235.20284 0 2736048 -235.20284 -235.20284 -6.7046834e-06 1.641545e-05 -0.00036198515 0.00032545565 -235.20284 0 Loop time of 0.207134 on 1 procs for 656 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202841429 -235.202843896 -235.202843896 Force two-norm initial, final = 0.0377539 1.10152e-06 Force max component initial, final = 0.0289177 7.78308e-07 Final line search alpha, max atom move = 1 7.78308e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15763 | 0.15763 | 0.15763 | 0.0 | 76.10 Neigh | 0.0031407 | 0.0031407 | 0.0031407 | 0.0 | 1.52 Comm | 0.010143 | 0.010143 | 0.010143 | 0.0 | 4.90 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.06 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.28 Other | | 0.03552 | | | 17.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2736048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2736048 -235.20185 -235.20185 -73.955864 -60.107356 -61.863686 -99.89655 -235.20185 0 2736100 -235.20191 -235.20191 -2.7899486 -7.2375918 -7.1562434 6.0239893 -235.20191 0 2736200 -235.20195 -235.20195 1.8587891 2.9039286 2.8811883 -0.20874966 -235.20195 0 2736300 -235.20198 -235.20198 -0.056310726 -0.14580979 -0.35818339 0.335061 -235.20198 0 2736400 -235.20198 -235.20198 -0.0064519116 -0.08378546 0.068014926 -0.0035852009 -235.20198 0 2736500 -235.20198 -235.20198 0.018842125 -0.0039197846 0.020603443 0.039842716 -235.20198 0 2736600 -235.20198 -235.20198 0.010115383 0.0038891887 0.011884053 0.014572906 -235.20198 0 2736700 -235.20198 -235.20198 -0.00010231921 0.012387713 -0.0010038621 -0.011690809 -235.20198 0 2736800 -235.20198 -235.20198 0.017056715 0.02151973 0.02284431 0.0068061072 -235.20198 0 2736900 -235.20198 -235.20198 0.005950339 0.0032313191 0.0044222786 0.010197419 -235.20198 0 2737000 -235.20198 -235.20198 0.0012381915 0.0017343731 0.002186863 -0.00020666149 -235.20198 0 2737100 -235.20198 -235.20198 2.0830034e-05 5.0350847e-05 1.4471377e-05 -2.3321207e-06 -235.20198 0 2737134 -235.20198 -235.20198 6.8979557e-06 9.3409547e-06 1.0352384e-05 1.0005283e-06 -235.20198 0 Loop time of 0.489749 on 1 procs for 1086 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.20184558 -235.201977553 -235.201977553 Force two-norm initial, final = 0.284802 6.76914e-08 Force max component initial, final = 0.214788 2.22573e-08 Final line search alpha, max atom move = 0.5 1.11286e-08 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30501 | 0.30501 | 0.30501 | 0.0 | 62.28 Neigh | 0.09516 | 0.09516 | 0.09516 | 0.0 | 19.43 Comm | 0.026182 | 0.026182 | 0.026182 | 0.0 | 5.35 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.05 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.21 Other | | 0.06215 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 390 Dangerous builds = 363 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2737134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2737134 -235.19968 -235.19968 -144.54743 -120.19448 -120.06745 -193.38035 -235.19968 0 2737200 -235.19997 -235.19997 -10.746137 -8.5187005 -8.5311941 -15.188517 -235.19997 0 2737300 -235.20008 -235.20008 -2.7399386 -7.2535119 -7.2079626 6.2416586 -235.20008 0 2737400 -235.20012 -235.20012 2.0179055 3.2335975 3.2176477 -0.39752869 -235.20012 0 2737500 -235.20016 -235.20016 -14.665268 -15.97277 -15.64457 -12.378465 -235.20016 0 2737600 -235.20019 -235.20019 1.898891 1.4883935 2.656962 1.5513174 -235.20019 0 2737700 -235.20019 -235.20019 -0.089484185 -0.011516267 -0.15233263 -0.10460365 -235.20019 0 2737800 -235.20019 -235.20019 -0.26557062 -0.27159155 -0.35355145 -0.17156888 -235.20019 0 2737900 -235.20019 -235.20019 -0.00063618177 0.026963681 -0.0099148695 -0.018957357 -235.20019 0 2738000 -235.20019 -235.20019 -0.011995153 -0.016102908 -0.010082717 -0.0097998346 -235.20019 0 2738100 -235.20019 -235.20019 0.0019690943 -0.0015469834 0.0098150654 -0.0023607992 -235.20019 0 2738200 -235.20019 -235.20019 -0.00085942483 -0.0014889305 -0.0022948415 0.0012054975 -235.20019 0 2738224 -235.20019 -235.20019 0.0057808465 0.0074474981 0.0063492556 0.0035457856 -235.20019 0 Loop time of 0.7148 on 1 procs for 1090 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199676866 -235.200192968 -235.200192968 Force two-norm initial, final = 0.555432 2.24049e-05 Force max component initial, final = 0.41575 1.60091e-05 Final line search alpha, max atom move = 1 1.60091e-05 Iterations, force evaluations = 1090 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35879 | 0.35879 | 0.35879 | 0.0 | 50.19 Neigh | 0.20952 | 0.20952 | 0.20952 | 0.0 | 29.31 Comm | 0.062936 | 0.062936 | 0.062936 | 0.0 | 8.80 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.15 Other | | 0.08226 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 726 Dangerous builds = 696 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2738224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2738224 -235.1966 -235.1966 -202.54866 -167.74438 -169.61378 -270.28782 -235.1966 0 2738300 -235.19724 -235.19724 -5.7712054 -16.735756 -16.712767 16.134907 -235.19724 0 2738400 -235.19744 -235.19744 3.1802622 6.10253 6.0939473 -2.6556907 -235.19744 0 2738500 -235.1975 -235.1975 -5.2343531 -4.4898928 -4.4869711 -6.7261954 -235.1975 0 2738600 -235.19753 -235.19753 -2.2414126 -4.8840132 -4.8805756 3.0403512 -235.19753 0 2738700 -235.19754 -235.19754 2.1656401 3.312927 3.3098311 -0.12583783 -235.19754 0 2738800 -235.19756 -235.19756 -3.2802518 -2.7151872 -2.71309 -4.4124781 -235.19756 0 2738900 -235.19756 -235.19756 -1.4120764 -2.9922581 -2.9901973 1.7462264 -235.19756 0 2739000 -235.19763 -235.19763 0.47813825 0.33848834 1.3487077 -0.25278125 -235.19763 0 2739100 -235.19764 -235.19764 2.0384876 2.0608782 -0.011186306 4.0657709 -235.19764 0 2739200 -235.19764 -235.19764 -0.0021868483 -0.0045918721 0.00028459217 -0.002253265 -235.19764 0 2739300 -235.19764 -235.19764 0.00028119122 0.0021859494 -0.0038691805 0.0025268048 -235.19764 0 2739400 -235.19764 -235.19764 -2.7852005e-05 5.3356599e-05 0.0011458541 -0.0012827667 -235.19764 0 2739500 -235.19764 -235.19764 -0.00025142089 -0.00037934927 0.00078214688 -0.0011570603 -235.19764 0 2739600 -235.19764 -235.19764 0.0035465047 0.0026211731 0.0045885919 0.0034297491 -235.19764 0 2739606 -235.19764 -235.19764 0.0042015271 0.0024631324 0.0048266746 0.0053147745 -235.19764 0 Loop time of 0.929174 on 1 procs for 1382 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196595239 -235.197641537 -235.197641537 Force two-norm initial, final = 0.777687 1.6341e-05 Force max component initial, final = 0.58099 1.1423e-05 Final line search alpha, max atom move = 1 1.1423e-05 Iterations, force evaluations = 1382 2763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40078 | 0.40078 | 0.40078 | 0.0 | 43.13 Neigh | 0.36296 | 0.36296 | 0.36296 | 0.0 | 39.06 Comm | 0.054833 | 0.054833 | 0.054833 | 0.0 | 5.90 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.03 Modify | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 0.15 Other | | 0.109 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1412 Dangerous builds = 1330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2739606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2739606 -235.19352 -235.19352 -229.92503 -183.40933 -195.75018 -310.61559 -235.19352 0 2739700 -235.19443 -235.19443 -5.4957595 -17.128784 -17.453541 18.095047 -235.19443 0 2739800 -235.19469 -235.19469 4.0883286 9.1450648 9.2959545 -6.1760335 -235.19469 0 2739900 -235.19477 -235.19477 -7.0067846 -6.3296762 -6.3155735 -8.3751042 -235.19477 0 2740000 -235.19481 -235.19481 -2.2339453 -5.2030176 -5.2915351 3.7927168 -235.19481 0 2740100 -235.19483 -235.19483 2.4732234 4.0385572 4.0874517 -0.70633872 -235.19483 0 2740200 -235.19485 -235.19485 -4.374397 -3.7567456 -3.7421036 -5.6243417 -235.19485 0 2740300 -235.19486 -235.19486 -1.7418363 -3.6327989 -3.6901475 2.0974375 -235.19486 0 2740400 -235.19496 -235.19496 -1.1558065 -0.52904763 -0.53026851 -2.4081033 -235.19496 0 2740500 -235.19497 -235.19497 -5.4325306 -5.8083006 -5.6483113 -4.84098 -235.19497 0 2740600 -235.19498 -235.19498 0.17178066 0.2311283 0.1154877 0.16872598 -235.19498 0 2740677 -235.19498 -235.19498 0.021324944 0.021879198 0.02107942 0.021016212 -235.19498 0 Loop time of 1.37705 on 1 procs for 1071 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193519337 -235.194977552 -235.194977552 Force two-norm initial, final = 0.885099 8.66003e-05 Force max component initial, final = 0.667502 4.70034e-05 Final line search alpha, max atom move = 1 4.70034e-05 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4902 | 0.4902 | 0.4902 | 0.0 | 35.60 Neigh | 0.6167 | 0.6167 | 0.6167 | 0.0 | 44.78 Comm | 0.13024 | 0.13024 | 0.13024 | 0.0 | 9.46 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.08 Other | | 0.1386 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1474 Dangerous builds = 1401 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2740677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2740677 -235.1913 -235.1913 -247.7119 -189.80598 -205.34864 -347.98109 -235.1913 0 2740700 -235.19189 -235.19189 26.707172 9.8665575 10.271701 59.983257 -235.19189 0 2740800 -235.19336 -235.19336 7.3436339 3.9063062 4.0252328 14.099363 -235.19336 0 2740900 -235.19341 -235.19341 -7.9543817 -9.8849183 -9.8740069 -4.1042198 -235.19341 0 2741000 -235.19344 -235.19344 -3.6905412 -1.2753069 -1.3543099 -8.4420067 -235.19344 0 2741100 -235.19347 -235.19347 4.0553809 2.4547849 2.5155514 7.1958063 -235.19347 0 2741200 -235.19348 -235.19348 -5.1042658 -6.3144587 -6.3054179 -2.6929207 -235.19348 0 2741300 -235.1935 -235.1935 -2.1656878 -0.45229813 -0.50590751 -5.5388577 -235.1935 0 2741400 -235.19351 -235.19351 3.0151137 1.6847396 1.7349079 5.6256935 -235.19351 0 2741500 -235.19352 -235.19352 -3.7457436 -4.7062986 -4.6968477 -1.8340845 -235.19352 0 2741600 -235.19353 -235.19353 -1.3850351 -0.0094415052 -0.051802822 -4.093861 -235.19353 0 2741700 -235.19354 -235.19354 2.7555185 1.6769544 1.7195952 4.8700058 -235.19354 0 2741800 -235.1936 -235.1936 -10.040623 -9.6679476 -9.7271852 -10.726738 -235.1936 0 2741900 -235.19367 -235.19367 -1.5153204 1.7946277 -0.52257256 -5.8180164 -235.19367 0 2742000 -235.19367 -235.19367 0.75916815 0.8795091 0.8934368 0.50455856 -235.19367 0 2742100 -235.19367 -235.19367 -0.0040707044 0.021932766 -0.023244754 -0.010900125 -235.19367 0 2742200 -235.19367 -235.19367 0.016956983 -0.029499619 -0.0082751607 0.088645729 -235.19367 0 2742287 -235.19367 -235.19367 -0.011878011 -0.021068637 -0.006252977 -0.0083124187 -235.19367 0 Loop time of 1.14896 on 1 procs for 1610 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191295748 -235.193672242 -235.193672242 Force two-norm initial, final = 0.963051 5.6201e-05 Force max component initial, final = 0.747571 4.52457e-05 Final line search alpha, max atom move = 1 4.52457e-05 Iterations, force evaluations = 1610 3219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44958 | 0.44958 | 0.44958 | 0.0 | 39.13 Neigh | 0.53023 | 0.53023 | 0.53023 | 0.0 | 46.15 Comm | 0.063655 | 0.063655 | 0.063655 | 0.0 | 5.54 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.12 Other | | 0.1039 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 2061 Dangerous builds = 1916 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2742287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2742287 -235.19848 -235.19848 -298.55176 -216.65388 -214.52394 -464.47746 -235.19848 0 2742300 -235.20362 -235.20362 -15.17452 -16.782472 -19.917499 -8.8235877 -235.20362 0 2742400 -235.20488 -235.20488 1.8441052 0.2455354 1.1954654 4.0913148 -235.20488 0 2742500 -235.2049 -235.2049 -21.721342 -19.628617 -19.874842 -25.660568 -235.2049 0 2742600 -235.20493 -235.20493 0.32367785 0.25161949 0.39550347 0.32391059 -235.20493 0 2742700 -235.20493 -235.20493 -0.054954653 -0.033497071 0.0099581722 -0.14132506 -235.20493 0 2742800 -235.20493 -235.20493 -0.056766858 -0.017436088 -0.093782488 -0.059081998 -235.20493 0 2742900 -235.20493 -235.20493 -0.057398043 -0.039617234 -0.076478441 -0.056098453 -235.20493 0 2743000 -235.20493 -235.20493 0.01580929 0.02677184 0.020376909 0.00027911951 -235.20493 0 2743100 -235.20493 -235.20493 -0.0092478155 -0.0037947869 -0.010437951 -0.013510709 -235.20493 0 2743114 -235.20493 -235.20493 -0.0008004052 -0.00038661394 0.00065501634 -0.002669618 -235.20493 0 Loop time of 0.333508 on 1 procs for 827 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198483649 -235.204931728 -235.204931728 Force two-norm initial, final = 1.20179 7.39212e-06 Force max component initial, final = 0.997474 5.73389e-06 Final line search alpha, max atom move = 1 5.73389e-06 Iterations, force evaluations = 827 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20008 | 0.20008 | 0.20008 | 0.0 | 59.99 Neigh | 0.070034 | 0.070034 | 0.070034 | 0.0 | 21.00 Comm | 0.019217 | 0.019217 | 0.019217 | 0.0 | 5.76 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.04 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.22 Other | | 0.04328 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 333 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2743114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2743114 -235.22634 -235.22634 -261.97071 -157.43101 -191.53447 -436.94666 -235.22634 0 2743200 -235.23106 -235.23106 10.218354 7.537176 7.4954442 15.622443 -235.23106 0 2743300 -235.23116 -235.23116 -11.245201 -14.363545 -14.552791 -4.819265 -235.23116 0 2743400 -235.23124 -235.23124 -5.6323969 -2.3132074 -2.2053451 -12.378638 -235.23124 0 2743500 -235.23153 -235.23153 -2.40112 -1.0253507 -5.4059918 -0.77201738 -235.23153 0 2743600 -235.23162 -235.23162 -1.6714074 -7.6555643 -7.9068609 10.548203 -235.23162 0 2743700 -235.23165 -235.23165 -0.21693357 0.026646979 -0.46061637 -0.21683132 -235.23165 0 2743800 -235.23165 -235.23165 -0.86168216 -1.8532881 -1.6463214 0.91456302 -235.23165 0 2743900 -235.23165 -235.23165 0.89637738 0.80372516 1.2081631 0.67724394 -235.23165 0 2744000 -235.23165 -235.23165 -0.031837671 -0.028894005 -0.01009286 -0.056526149 -235.23165 0 2744100 -235.23165 -235.23165 -0.024218346 -0.040601708 -0.020212811 -0.011840518 -235.23165 0 2744200 -235.23165 -235.23165 -0.0047601937 -0.0035725006 -0.0040857307 -0.0066223497 -235.23165 0 2744300 -235.23165 -235.23165 -0.0026843993 -0.002030102 -0.0015356401 -0.0044874558 -235.23165 0 2744400 -235.23165 -235.23165 -0.0027761619 -0.0036097262 -0.0029261379 -0.0017926216 -235.23165 0 2744500 -235.23165 -235.23165 -0.0028773213 -0.0021410365 -0.0020618893 -0.0044290382 -235.23165 0 2744600 -235.23165 -235.23165 -3.859408e-05 0.00048501823 -0.00024528626 -0.00035551422 -235.23165 0 2744700 -235.23165 -235.23165 5.5782375e-05 -6.2354675e-05 0.00037228125 -0.00014257946 -235.23165 0 2744800 -235.23165 -235.23165 3.1516993e-05 7.5479947e-05 2.1766544e-05 -2.6955109e-06 -235.23165 0 2744861 -235.23165 -235.23165 9.8879485e-06 1.0152821e-05 7.8992297e-06 1.1611795e-05 -235.23165 0 Loop time of 0.863703 on 1 procs for 1747 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.226335019 -235.231648886 -235.231648886 Force two-norm initial, final = 1.08721 3.7608e-08 Force max component initial, final = 0.937867 2.49281e-08 Final line search alpha, max atom move = 1 2.49281e-08 Iterations, force evaluations = 1747 3493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46352 | 0.46352 | 0.46352 | 0.0 | 53.67 Neigh | 0.25041 | 0.25041 | 0.25041 | 0.0 | 28.99 Comm | 0.045648 | 0.045648 | 0.045648 | 0.0 | 5.29 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.04 Modify | 0.0016234 | 0.0016234 | 0.0016234 | 0.0 | 0.19 Other | | 0.1021 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 863 Dangerous builds = 799 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2744861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2744861 -235.26009 -235.26009 -207.07586 -107.79693 -159.17135 -354.2593 -235.26009 0 2744900 -235.26131 -235.26131 -51.973105 -63.739125 -66.444951 -25.735239 -235.26131 0 2745000 -235.26286 -235.26286 -4.1062048 -1.7553573 -1.2729367 -9.2903203 -235.26286 0 2745100 -235.26289 -235.26289 4.59025 2.8015013 2.4439686 8.5252799 -235.26289 0 2745200 -235.26292 -235.26292 -6.0339013 -7.3139322 -7.6518118 -3.13596 -235.26292 0 2745300 -235.2631 -235.2631 1.3939268 -0.031354181 0.39713893 3.8159955 -235.2631 0 2745400 -235.26315 -235.26315 -0.2514614 -1.0536103 0.41568947 -0.11646339 -235.26315 0 2745500 -235.26316 -235.26316 -0.36602777 -0.60889476 -0.35955755 -0.129631 -235.26316 0 2745600 -235.26316 -235.26316 0.099967668 0.15064186 0.014836319 0.13442483 -235.26316 0 2745700 -235.26316 -235.26316 -0.14195679 -0.11264005 -0.1882854 -0.12494491 -235.26316 0 2745800 -235.26316 -235.26316 0.012699434 -0.0049336596 0.023344042 0.019687919 -235.26316 0 2745900 -235.26316 -235.26316 -0.0028115468 -0.0057206662 0.00083185569 -0.0035458299 -235.26316 0 2745948 -235.26316 -235.26316 0.0022875541 0.0048164088 -0.00076927941 0.0028155328 -235.26316 0 Loop time of 0.470399 on 1 procs for 1087 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 = -235.260089495 -235.263158361 -235.263158361 Force two-norm initial, final = 0.871615 1.21052e-05 Force max component initial, final = 0.760042 1.03267e-05 Final line search alpha, max atom move = 1 1.03267e-05 Iterations, force evaluations = 1087 2171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24184 | 0.24184 | 0.24184 | 0.0 | 51.41 Neigh | 0.14456 | 0.14456 | 0.14456 | 0.0 | 30.73 Comm | 0.029111 | 0.029111 | 0.029111 | 0.0 | 6.19 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.04 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.18 Other | | 0.05386 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 750 Dangerous builds = 668 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2745948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2745948 -235.28904 -235.28904 -196.05114 -99.950586 -157.49453 -330.7083 -235.28904 0 2746000 -235.29043 -235.29043 -18.653904 -36.232598 -44.318559 24.589445 -235.29043 0 2746100 -235.29129 -235.29129 11.706796 17.776625 20.855011 -3.5112482 -235.29129 0 2746200 -235.29164 -235.29164 -18.094534 -16.280192 -15.634604 -22.368806 -235.29164 0 2746300 -235.2918 -235.2918 -3.5514455 -7.6673952 -9.824257 6.8373156 -235.2918 0 2746400 -235.29191 -235.29191 4.5449127 6.683504 7.8726972 -0.92146305 -235.29191 0 2746500 -235.29197 -235.29197 -8.6146932 -7.8050337 -7.4941077 -10.544938 -235.29197 0 2746600 -235.29201 -235.29201 -3.5370068 -6.3796084 -7.925658 3.6942459 -235.29201 0 2746700 -235.29205 -235.29205 -3.0967023 -1.4082878 -0.5486116 -7.3332075 -235.29205 0 2746800 -235.29208 -235.29208 3.8773553 2.4187184 1.6992402 7.5141073 -235.29208 0 2746900 -235.2921 -235.2921 -5.3711941 -6.333011 -6.9181584 -2.8624129 -235.2921 0 2747000 -235.29212 -235.29212 -2.4608975 -1.0461046 -0.3194092 -6.0171788 -235.29212 0 2747100 -235.29213 -235.29213 3.1019613 2.0251131 1.4929893 5.7877816 -235.29213 0 2747200 -235.29214 -235.29214 -4.1625418 -4.9033147 -5.3562185 -2.2280924 -235.29214 0 2747300 -235.29215 -235.29215 -1.673652 -0.53586623 0.054533253 -4.5396231 -235.29215 0 2747400 -235.29216 -235.29216 2.8299145 1.9408406 1.5029815 5.0459216 -235.29216 0 2747500 -235.29217 -235.29217 -3.1797934 -3.8414777 -4.2398977 -1.4580048 -235.29217 0 2747600 -235.29218 -235.29218 -1.1890882 -0.16168139 0.37699615 -3.7825794 -235.29218 0 2747700 -235.29219 -235.29219 2.5110671 1.7122696 1.3169034 4.5040282 -235.29219 0 2747800 -235.2922 -235.2922 -2.3932584 -2.9648831 -3.305072 -0.90982009 -235.2922 0 2747900 -235.2922 -235.2922 -0.79632578 0.26738389 0.8320406 -3.4884018 -235.2922 0 2748000 -235.29221 -235.29221 2.2213919 1.4736223 1.1005251 4.0900285 -235.29221 0 2748100 -235.29233 -235.29233 -4.7818773 -4.246362 -5.1901187 -4.9091513 -235.29233 0 2748200 -235.29233 -235.29233 0.48880327 0.75598268 -0.40667485 1.117102 -235.29233 0 2748300 -235.29233 -235.29233 0.013937522 0.04263842 0.021509861 -0.022335715 -235.29233 0 2748400 -235.29233 -235.29233 0.0035897946 0.0039006625 0.0022861289 0.0045825923 -235.29233 0 2748500 -235.29233 -235.29233 0.0024664417 0.0029524979 0.0027093648 0.0017374624 -235.29233 0 2748521 -235.29233 -235.29233 -0.00016992656 -0.00081902115 0.0003502664 -4.1024931e-05 -235.29233 0 Loop time of 2.18834 on 1 procs for 2573 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.28904065 -235.292332484 -235.292332484 Force two-norm initial, final = 0.820873 2.4836e-06 Force max component initial, final = 0.709275 1.75528e-06 Final line search alpha, max atom move = 1 1.75528e-06 Iterations, force evaluations = 2573 5145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91914 | 0.91914 | 0.91914 | 0.0 | 42.00 Neigh | 0.90642 | 0.90642 | 0.90642 | 0.0 | 41.42 Comm | 0.15473 | 0.15473 | 0.15473 | 0.0 | 7.07 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.02 Modify | 0.0024114 | 0.0024114 | 0.0024114 | 0.0 | 0.11 Other | | 0.2051 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 3554 Dangerous builds = 3189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2748521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2748521 -235.31863 -235.31863 -209.57637 -98.983522 -166.47161 -363.27399 -235.31863 0 2748600 -235.32156 -235.32156 -23.972804 -12.479959 -3.3271314 -56.111322 -235.32156 0 2748700 -235.3226 -235.3226 19.996168 12.422406 5.9815993 41.584499 -235.3226 0 2748800 -235.32305 -235.32305 -23.186752 -26.848744 -30.94292 -11.768592 -235.32305 0 2748900 -235.32334 -235.32334 -6.0922208 -2.8189527 0.28058953 -15.738299 -235.32334 0 2749000 -235.32346 -235.32346 7.5778665 4.6253668 1.8849327 16.2233 -235.32346 0 2749100 -235.32354 -235.32354 -11.186464 -12.934187 -14.960332 -5.664872 -235.32354 0 2749200 -235.32361 -235.32361 -4.1179225 -2.2094656 -0.36580687 -9.7784951 -235.32361 0 2749300 -235.32366 -235.32366 4.8483513 2.9192331 1.0858104 10.540011 -235.32366 0 2749400 -235.3237 -235.3237 -7.7670037 -8.9745718 -10.390681 -3.9357583 -235.3237 0 2749500 -235.32373 -235.32373 -2.9595766 -1.5856761 -0.24445851 -7.0485953 -235.32373 0 2749600 -235.324 -235.324 -19.666855 -6.5700522 -34.673046 -17.757468 -235.324 0 2749700 -235.32402 -235.32402 -1.0655386 -0.23003944 0.56627795 -3.5328542 -235.32402 0 2749800 -235.32403 -235.32403 -7.0379061 -7.4473489 -7.9803187 -5.6860508 -235.32403 0 2749900 -235.3241 -235.3241 -0.64821488 -0.77651578 -0.90537761 -0.26275126 -235.3241 0 2750000 -235.3241 -235.3241 -0.67936972 0.49054224 -1.5821081 -0.94654329 -235.3241 0 2750100 -235.3241 -235.3241 -0.040188132 -0.15454179 -0.032479356 0.066456747 -235.3241 0 2750200 -235.3241 -235.3241 0.016292672 0.072193737 0.001073908 -0.024389629 -235.3241 0 2750282 -235.3241 -235.3241 0.001148403 0.0011218674 0.0010990806 0.0012242611 -235.3241 0 Loop time of 1.17153 on 1 procs for 1761 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318631386 -235.324104323 -235.324104323 Force two-norm initial, final = 0.89184 4.61291e-06 Force max component initial, final = 0.778815 2.62518e-06 Final line search alpha, max atom move = 1 2.62518e-06 Iterations, force evaluations = 1761 3522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46335 | 0.46335 | 0.46335 | 0.0 | 39.55 Neigh | 0.5314 | 0.5314 | 0.5314 | 0.0 | 45.36 Comm | 0.069895 | 0.069895 | 0.069895 | 0.0 | 5.97 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.03 Modify | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 0.13 Other | | 0.1051 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2220 Dangerous builds = 1972 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2750282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2750282 -235.35466 -235.35466 -190.53044 -88.463305 -129.67675 -353.45128 -235.35466 0 2750300 -235.35788 -235.35788 11.43036 -7.1019173 41.674793 -0.28179586 -235.35788 0 2750400 -235.35984 -235.35984 11.578608 7.4153317 2.5423082 24.778184 -235.35984 0 2750500 -235.36003 -235.36003 -16.116092 -18.315884 -21.709043 -8.323348 -235.36003 0 2750600 -235.36015 -235.36015 -5.6182192 -3.2378445 -0.34373672 -13.273076 -235.36015 0 2750700 -235.36024 -235.36024 6.4476347 4.0809594 1.2908386 13.971106 -235.36024 0 2750800 -235.36031 -235.36031 -10.059105 -11.43699 -13.5399 -5.2004253 -235.36031 0 2750900 -235.36036 -235.36036 -3.7145659 -2.1278503 -0.19621456 -8.8196329 -235.36036 0 2751000 -235.3605 -235.3605 -19.816506 -18.792445 -18.140212 -22.516862 -235.3605 0 2751100 -235.36053 -235.36053 -5.5636308 -6.2842508 -7.4060696 -3.0005719 -235.36053 0 2751200 -235.36054 -235.36054 -2.4046765 -1.362475 -0.078042953 -5.7735114 -235.36054 0 2751300 -235.36056 -235.36056 3.2361513 2.3252791 1.2471614 6.1360135 -235.36056 0 2751400 -235.36078 -235.36078 -67.827232 -69.37511 -68.66668 -65.439906 -235.36078 0 2751500 -235.36085 -235.36085 -2.5202213 -5.4443939 -0.57400337 -1.5422667 -235.36085 0 2751600 -235.36085 -235.36085 -0.27421379 -0.20403001 -0.1061956 -0.51241577 -235.36085 0 2751700 -235.36085 -235.36085 -0.0078866277 -0.0069022753 -0.0090944667 -0.0076631409 -235.36085 0 2751800 -235.36085 -235.36085 1.5521786e-05 0.00031055371 -0.0011759097 0.00091192138 -235.36085 0 2751836 -235.36085 -235.36085 -1.7944588e-06 4.9791511e-06 -7.2257603e-08 -1.029027e-05 -235.36085 0 Loop time of 0.935455 on 1 procs for 1554 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 = -235.354658187 -235.360853745 -235.360853745 Force two-norm initial, final = 0.839912 1.29416e-07 Force max component initial, final = 0.757375 2.23458e-08 Final line search alpha, max atom move = 0.5 1.11729e-08 Iterations, force evaluations = 1554 3108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37689 | 0.37689 | 0.37689 | 0.0 | 40.29 Neigh | 0.40468 | 0.40468 | 0.40468 | 0.0 | 43.26 Comm | 0.063797 | 0.063797 | 0.063797 | 0.0 | 6.82 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.03 Modify | 0.0013494 | 0.0013494 | 0.0013494 | 0.0 | 0.14 Other | | 0.08845 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1887 Dangerous builds = 1676 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2751836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2751836 -235.39523 -235.39523 -139.24467 -87.188422 -38.789963 -291.75562 -235.39523 0 2751900 -235.3977 -235.3977 37.377687 24.097373 11.605567 76.430122 -235.3977 0 2752000 -235.399 -235.399 -34.556233 -39.638275 -46.039354 -17.99107 -235.399 0 2752100 -235.39942 -235.39942 -9.355722 -5.3945497 -1.036679 -21.635937 -235.39942 0 2752200 -235.3996 -235.3996 7.5428718 4.090916 0.11319633 18.424503 -235.3996 0 2752300 -235.3997 -235.3997 -11.104308 -12.692484 -14.868788 -5.7516517 -235.3997 0 2752400 -235.39975 -235.39975 -3.9453866 -2.2879597 -0.33428493 -9.2139151 -235.39975 0 2752500 -235.3998 -235.3998 4.4954149 2.8532712 0.9234693 9.7095041 -235.3998 0 2752600 -235.40002 -235.40002 -5.3870937 -6.3752914 -7.7652065 -2.0207831 -235.40002 0 2752700 -235.40008 -235.40008 2.0088355 1.7932092 1.5066003 2.7266968 -235.40008 0 2752800 -235.40011 -235.40011 0.33395833 0.24528153 0.45719347 0.29939999 -235.40011 0 2752900 -235.40011 -235.40011 0.48163278 0.13289741 0.72190169 0.59009924 -235.40011 0 2753000 -235.40011 -235.40011 0.086336129 0.0812935 0.12619967 0.051515219 -235.40011 0 2753100 -235.40011 -235.40011 0.021099933 0.016128604 -0.00088542131 0.048056616 -235.40011 0 2753200 -235.40011 -235.40011 0.022121555 0.014802613 0.022707567 0.028854484 -235.40011 0 2753300 -235.40011 -235.40011 0.012888277 0.012085 -0.0044547906 0.031034622 -235.40011 0 2753400 -235.40011 -235.40011 -4.0163902e-05 7.3016502e-05 -7.8654665e-05 -0.00011485354 -235.40011 0 2753500 -235.40011 -235.40011 -1.4256677e-05 2.7886475e-06 -1.2007762e-05 -3.3550917e-05 -235.40011 0 2753600 -235.40011 -235.40011 -2.2503589e-07 -4.7276929e-06 -1.1867199e-05 1.5919785e-05 -235.40011 0 2753673 -235.40011 -235.40011 8.1852459e-10 -1.8846622e-08 -5.7882165e-08 7.9184361e-08 -235.40011 0 Loop time of 0.878501 on 1 procs for 1837 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 = -235.395228388 -235.400114852 -235.400114852 Force two-norm initial, final = 0.67129 1.10948e-09 Force max component initial, final = 0.624861 3.04456e-10 Final line search alpha, max atom move = 0.5 1.52228e-10 Iterations, force evaluations = 1837 3673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42845 | 0.42845 | 0.42845 | 0.0 | 48.77 Neigh | 0.29563 | 0.29563 | 0.29563 | 0.0 | 33.65 Comm | 0.055203 | 0.055203 | 0.055203 | 0.0 | 6.28 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.03 Modify | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.18 Other | | 0.09737 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1392 Dangerous builds = 1233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2753673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2753673 -235.4296 -235.4296 -47.629625 -31.298472 38.062112 -149.65251 -235.4296 0 2753700 -235.43094 -235.43094 -4.6286907 -4.2422578 -3.9896835 -5.6541308 -235.43094 0 2753800 -235.43095 -235.43095 -1.8418064 -3.2794889 -4.4651277 2.2191972 -235.43095 0 2753900 -235.43097 -235.43097 2.2253766 2.9304968 3.5291579 0.21647523 -235.43097 0 2754000 -235.43098 -235.43098 -2.8136978 -2.3989245 -2.0940925 -3.9480763 -235.43098 0 2754100 -235.43103 -235.43103 -0.79682461 -2.0495954 -1.4578586 1.1169802 -235.43103 0 2754200 -235.43104 -235.43104 -0.012003504 -0.0086310697 0.0079659349 -0.035345377 -235.43104 0 2754300 -235.43104 -235.43104 -0.036365717 -0.035085755 -0.04108101 -0.032930387 -235.43104 0 2754400 -235.43104 -235.43104 0.040423776 0.04128554 0.039859067 0.040126721 -235.43104 0 2754500 -235.43104 -235.43104 0.014974428 0.0079485761 -0.00071249847 0.037687206 -235.43104 0 2754600 -235.43104 -235.43104 -0.0010217575 0.0014567592 0.0025895543 -0.0071115859 -235.43104 0 2754687 -235.43104 -235.43104 -0.0015674494 -0.0011811052 -0.00047314817 -0.0030480949 -235.43104 0 Loop time of 0.421169 on 1 procs for 1014 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.429596383 -235.431037847 -235.431037847 Force two-norm initial, final = 0.34749 7.25001e-06 Force max component initial, final = 0.320415 6.52881e-06 Final line search alpha, max atom move = 1 6.52881e-06 Iterations, force evaluations = 1014 2027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22381 | 0.22381 | 0.22381 | 0.0 | 53.14 Neigh | 0.12117 | 0.12117 | 0.12117 | 0.0 | 28.77 Comm | 0.02606 | 0.02606 | 0.02606 | 0.0 | 6.19 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.04 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.19 Other | | 0.04918 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 646 Dangerous builds = 574 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2754687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2754687 -235.44581 -235.44581 30.707184 4.3564815 82.044456 5.7206145 -235.44581 0 2754700 -235.44586 -235.44586 -7.780129 -8.9738454 -10.730762 -3.63578 -235.44586 0 2754800 -235.44587 -235.44587 -0.061344473 -0.2104465 0.06707958 -0.040666498 -235.44587 0 2754900 -235.44587 -235.44587 0.0051380989 0.011408846 -0.00069912967 0.0047045802 -235.44587 0 2755000 -235.44587 -235.44587 0.0023162131 -0.010196374 0.012012262 0.0051327512 -235.44587 0 2755002 -235.44587 -235.44587 0.00078049145 -0.0034318451 0.001079644 0.0046936754 -235.44587 0 Loop time of 0.121562 on 1 procs for 315 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 = -235.445812333 -235.445873032 -235.445873032 Force two-norm initial, final = 0.176781 1.38264e-05 Force max component initial, final = 0.175651 1.00507e-05 Final line search alpha, max atom move = 1 1.00507e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083416 | 0.083416 | 0.083416 | 0.0 | 68.62 Neigh | 0.012476 | 0.012476 | 0.012476 | 0.0 | 10.26 Comm | 0.006403 | 0.006403 | 0.006403 | 0.0 | 5.27 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.05 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.30 Other | | 0.01883 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 48 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2755002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2755002 -235.44557 -235.44557 89.007804 29.893457 98.740812 138.38914 -235.44557 0 2755100 -235.4462 -235.4462 -7.927195 -9.7256193 -9.7750164 -4.2809493 -235.4462 0 2755200 -235.44623 -235.44623 -3.3185708 -1.171669 -1.1296835 -7.6543599 -235.44623 0 2755300 -235.44625 -235.44625 3.0763329 1.7387821 1.7112074 5.7790094 -235.44625 0 2755400 -235.44627 -235.44627 -2.9084791 -3.9938184 -4.018742 -0.71287699 -235.44627 0 2755500 -235.44634 -235.44634 -6.7802052 -10.580712 -4.3789174 -5.3809861 -235.44634 0 2755600 -235.44634 -235.44634 0.25566065 1.2622005 -0.55619845 0.060979917 -235.44634 0 2755700 -235.44634 -235.44634 0.050897887 0.054286981 0.10799996 -0.0095932763 -235.44634 0 2755800 -235.44634 -235.44634 0.0042732014 0.0075020383 0.0047914247 0.00052614122 -235.44634 0 2755900 -235.44634 -235.44634 0.0044596895 -0.0017006177 -0.0027659743 0.01784566 -235.44634 0 2756000 -235.44634 -235.44634 0.012129272 0.011470747 0.0061079323 0.018809136 -235.44634 0 2756100 -235.44634 -235.44634 0.001841127 0.00088081278 0.0039506325 0.00069193557 -235.44634 0 2756200 -235.44634 -235.44634 0.02374417 0.020938026 0.027589395 0.022705091 -235.44634 0 2756300 -235.44634 -235.44634 0.00034771675 0.0002495204 -0.0038292818 0.0046229117 -235.44634 0 2756388 -235.44634 -235.44634 -0.00019386745 -0.0037731703 -0.00079029232 0.0039818602 -235.44634 0 Loop time of 0.555955 on 1 procs for 1386 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 = -235.445570488 -235.446341013 -235.446341013 Force two-norm initial, final = 0.373663 1.47335e-05 Force max component initial, final = 0.296302 8.52502e-06 Final line search alpha, max atom move = 1 8.52502e-06 Iterations, force evaluations = 1386 2772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30343 | 0.30343 | 0.30343 | 0.0 | 54.58 Neigh | 0.1507 | 0.1507 | 0.1507 | 0.0 | 27.11 Comm | 0.033574 | 0.033574 | 0.033574 | 0.0 | 6.04 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.04 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.20 Other | | 0.06689 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 796 Dangerous builds = 737 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2756388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2756388 -235.43848 -235.43848 128.3941 54.813283 101.24139 229.12762 -235.43848 0 2756400 -235.44042 -235.44042 -31.712017 -20.809496 -27.747281 -46.579274 -235.44042 0 2756500 -235.44079 -235.44079 -4.6568457 -3.5924089 -3.6955209 -6.6826071 -235.44079 0 2756600 -235.44082 -235.44082 -1.6020815 -2.4951029 -2.4107446 0.099603006 -235.44082 0 2756700 -235.44085 -235.44085 -0.06141138 1.4020867 -0.1424072 -1.4439137 -235.44085 0 2756800 -235.44085 -235.44085 -0.15087042 -0.12076889 -0.16656843 -0.16527395 -235.44085 0 2756900 -235.44085 -235.44085 -0.064257725 -0.023092953 -0.10634699 -0.063333236 -235.44085 0 2757000 -235.44085 -235.44085 -0.0089413833 -0.0085966439 -0.0094274358 -0.0088000701 -235.44085 0 2757100 -235.44085 -235.44085 -0.0006412298 -0.0013524021 -1.6513199e-05 -0.00055477411 -235.44085 0 2757173 -235.44085 -235.44085 6.2990737e-08 -4.0344715e-06 -5.6125587e-06 9.8360024e-06 -235.44085 0 Loop time of 0.400321 on 1 procs for 785 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.438480981 -235.44084952 -235.44084952 Force two-norm initial, final = 0.558388 4.4319e-08 Force max component initial, final = 0.490668 2.10589e-08 Final line search alpha, max atom move = 0.5 1.05294e-08 Iterations, force evaluations = 785 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2076 | 0.2076 | 0.2076 | 0.0 | 51.86 Neigh | 0.13657 | 0.13657 | 0.13657 | 0.0 | 34.12 Comm | 0.017086 | 0.017086 | 0.017086 | 0.0 | 4.27 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.04 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.14 Other | | 0.03834 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 334 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2757173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2757173 -235.43077 -235.43077 109.00461 36.457549 91.510224 199.04605 -235.43077 0 2757200 -235.43223 -235.43223 -4.2573227 -5.6902372 -7.5211884 0.43945753 -235.43223 0 2757300 -235.43231 -235.43231 7.8812277 7.0527125 7.0997089 9.4912617 -235.43231 0 2757400 -235.43232 -235.43232 -13.712122 -17.130873 -8.7890509 -15.216442 -235.43232 0 2757500 -235.43232 -235.43232 -2.0609523 -0.5754992 -1.5072891 -4.1000686 -235.43232 0 2757600 -235.43233 -235.43233 0.10439871 -0.048154418 0.24295545 0.11839511 -235.43233 0 2757700 -235.43233 -235.43233 0.047967112 0.13100144 0.033862168 -0.02096227 -235.43233 0 2757800 -235.43233 -235.43233 0.069134899 0.061746041 -0.02502384 0.1706825 -235.43233 0 2757900 -235.43233 -235.43233 0.029425555 0.059268494 0.024317002 0.0046911693 -235.43233 0 2758000 -235.43233 -235.43233 -0.0017823398 -0.0056775828 0.0047568106 -0.0044262471 -235.43233 0 2758066 -235.43233 -235.43233 -0.0034170353 -0.0025939211 -0.003845978 -0.0038112067 -235.43233 0 Loop time of 0.305585 on 1 procs for 893 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 = -235.430765197 -235.432325393 -235.432325393 Force two-norm initial, final = 0.483503 1.28831e-05 Force max component initial, final = 0.426354 8.23877e-06 Final line search alpha, max atom move = 1 8.23877e-06 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20224 | 0.20224 | 0.20224 | 0.0 | 66.18 Neigh | 0.039761 | 0.039761 | 0.039761 | 0.0 | 13.01 Comm | 0.016525 | 0.016525 | 0.016525 | 0.0 | 5.41 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.04 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.26 Other | | 0.04613 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 190 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2758066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2758066 -235.41643 -235.41643 56.690785 -19.149505 68.510411 120.71145 -235.41643 0 2758100 -235.41688 -235.41688 -3.2570781 -6.9410888 -5.6469255 2.8167801 -235.41688 0 2758200 -235.41693 -235.41693 2.5080922 4.3822425 3.8161627 -0.6741287 -235.41693 0 2758300 -235.41695 -235.41695 -3.8753519 -3.2418342 -3.3934065 -4.9908152 -235.41695 0 2758400 -235.41696 -235.41696 -1.3293537 -3.0643025 -2.5473772 1.6236185 -235.41696 0 2758500 -235.41699 -235.41699 -0.32038099 0.030492141 -0.067715262 -0.92391986 -235.41699 0 2758600 -235.417 -235.417 -0.13782609 -0.64176202 0.083561689 0.14472207 -235.417 0 2758700 -235.417 -235.417 -0.034515554 -0.013677962 -0.023920822 -0.065947878 -235.417 0 2758800 -235.417 -235.417 0.050105105 -0.004147989 0.10058851 0.053874795 -235.417 0 2758887 -235.417 -235.417 -0.0024270696 -0.00080443813 -0.0031570294 -0.0033197413 -235.417 0 Loop time of 0.372578 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.416432486 -235.41699791 -235.41699791 Force two-norm initial, final = 0.304807 1.77481e-05 Force max component initial, final = 0.258611 7.11113e-06 Final line search alpha, max atom move = 1 7.11113e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18177 | 0.18177 | 0.18177 | 0.0 | 48.79 Neigh | 0.1248 | 0.1248 | 0.1248 | 0.0 | 33.50 Comm | 0.023899 | 0.023899 | 0.023899 | 0.0 | 6.41 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.20 Other | | 0.04126 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 640 Dangerous builds = 559 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2758887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2758887 -235.43171 -235.43171 -55.367078 -27.704185 -25.37299 -113.02406 -235.43171 0 2758900 -235.43183 -235.43183 13.060383 21.373619 19.028251 -1.2207194 -235.43183 0 2759000 -235.43207 -235.43207 -12.144606 -10.543721 -10.904805 -14.985291 -235.43207 0 2759100 -235.43213 -235.43213 -2.7727618 -6.5258087 -5.4380226 3.6455459 -235.43213 0 2759200 -235.43216 -235.43216 2.2350799 3.7453099 3.2957213 -0.33579161 -235.43216 0 2759300 -235.4322 -235.4322 -0.80037665 1.8035677 -3.3705558 -0.83414185 -235.4322 0 2759400 -235.43221 -235.43221 0.26808867 0.134801 0.22865355 0.44081147 -235.43221 0 2759500 -235.43221 -235.43221 -0.030768272 -0.011129784 -0.039925833 -0.041249198 -235.43221 0 2759600 -235.43221 -235.43221 0.0051235124 0.0053290386 0.010268363 -0.00022686475 -235.43221 0 2759700 -235.43221 -235.43221 -0.0041042902 -0.0041825792 -0.0036808486 -0.0044494429 -235.43221 0 2759800 -235.43221 -235.43221 -4.0654855e-06 7.8053394e-07 -6.2307081e-06 -6.7462823e-06 -235.43221 0 2759854 -235.43221 -235.43221 -1.1049874e-05 -8.1344452e-06 -8.9729058e-06 -1.6042271e-05 -235.43221 0 Loop time of 0.437154 on 1 procs for 967 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 = -235.431709358 -235.432211541 -235.432211541 Force two-norm initial, final = 0.259643 4.35034e-08 Force max component initial, final = 0.242164 3.43773e-08 Final line search alpha, max atom move = 1 3.43773e-08 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21715 | 0.21715 | 0.21715 | 0.0 | 49.67 Neigh | 0.14139 | 0.14139 | 0.14139 | 0.0 | 32.34 Comm | 0.027529 | 0.027529 | 0.027529 | 0.0 | 6.30 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.04 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.18 Other | | 0.05012 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 680 Dangerous builds = 598 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2759854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2759854 -235.40933 -235.40933 -10.95447 -84.653069 21.681595 30.108065 -235.40933 0 2759900 -235.40947 -235.40947 -0.5873095 -0.35922 -0.011102073 -1.3916064 -235.40947 0 2760000 -235.40947 -235.40947 0.52465997 0.39445329 0.61772188 0.56180472 -235.40947 0 2760100 -235.40947 -235.40947 -0.001188103 -0.032709614 0.037399387 -0.0082540816 -235.40947 0 2760200 -235.40947 -235.40947 -0.024762094 -0.028234933 -0.025348239 -0.020703109 -235.40947 0 2760300 -235.40947 -235.40947 -0.0052946875 -0.004985254 -0.014585461 0.0036866521 -235.40947 0 2760400 -235.40947 -235.40947 -0.0038439743 -0.0024330304 -0.0050229056 -0.0040759869 -235.40947 0 2760500 -235.40947 -235.40947 -4.8729324e-05 2.0380186e-05 -8.2216567e-05 -8.4351591e-05 -235.40947 0 2760600 -235.40947 -235.40947 1.6224495e-05 7.0924779e-05 0.00022238057 -0.00024463186 -235.40947 0 2760650 -235.40947 -235.40947 2.8008874e-06 1.3390765e-05 -8.3082719e-05 7.8094616e-05 -235.40947 0 Loop time of 0.24318 on 1 procs for 796 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 = -235.409329991 -235.409474831 -235.409474831 Force two-norm initial, final = 0.199357 2.49753e-07 Force max component initial, final = 0.18136 1.77935e-07 Final line search alpha, max atom move = 1 1.77935e-07 Iterations, force evaluations = 796 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18053 | 0.18053 | 0.18053 | 0.0 | 74.24 Neigh | 0.0060997 | 0.0060997 | 0.0060997 | 0.0 | 2.51 Comm | 0.01254 | 0.01254 | 0.01254 | 0.0 | 5.16 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.07 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.28 Other | | 0.04317 | | | 17.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2760650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2760650 -235.37858 -235.37858 -18.539516 -93.133414 8.6465685 28.868298 -235.37858 0 2760700 -235.37872 -235.37872 6.4886473 0.85607398 3.782761 14.827107 -235.37872 0 2760800 -235.37876 -235.37876 -5.060064 -6.6748825 -5.754942 -2.7503676 -235.37876 0 2760900 -235.37877 -235.37877 -0.90325706 -0.13481473 -0.53443168 -2.0405248 -235.37877 0 2761000 -235.37877 -235.37877 -0.17684259 -0.18434424 -0.15360775 -0.19257576 -235.37877 0 2761100 -235.37877 -235.37877 0.0035119233 0.013382291 -0.015257015 0.012410494 -235.37877 0 2761196 -235.37877 -235.37877 0.00048525141 0.00050340238 0.00048171902 0.00047063283 -235.37877 0 Loop time of 0.249144 on 1 procs for 546 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 = -235.378582598 -235.378772209 -235.378772209 Force two-norm initial, final = 0.211663 1.89658e-06 Force max component initial, final = 0.199522 1.07895e-06 Final line search alpha, max atom move = 1 1.07895e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12038 | 0.12038 | 0.12038 | 0.0 | 48.32 Neigh | 0.084599 | 0.084599 | 0.084599 | 0.0 | 33.96 Comm | 0.015876 | 0.015876 | 0.015876 | 0.0 | 6.37 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.20 Other | | 0.02773 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 414 Dangerous builds = 365 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2761196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2761196 -235.34503 -235.34503 9.0068324 -50.317594 -0.048359901 77.386452 -235.34503 0 2761200 -235.34512 -235.34512 -64.321298 -82.485045 -76.863957 -33.614893 -235.34512 0 2761300 -235.34553 -235.34553 3.8018824 6.1760271 4.7163411 0.51327892 -235.34553 0 2761400 -235.34555 -235.34555 -4.2044406 -3.5108649 -3.890565 -5.2118919 -235.34555 0 2761500 -235.34556 -235.34556 -1.352394 -3.3961996 -2.1869016 1.5259191 -235.34556 0 2761600 -235.34559 -235.34559 -6.5099916 -4.0574513 -5.4459055 -10.026618 -235.34559 0 2761700 -235.34559 -235.34559 -0.86487858 -0.74263032 -1.0363598 -0.81564563 -235.34559 0 2761800 -235.34559 -235.34559 -0.0053497788 -0.0048411555 -0.0095262486 -0.0016819321 -235.34559 0 2761900 -235.34559 -235.34559 0.01604747 0.06220679 -0.021077369 0.0070129899 -235.34559 0 2761955 -235.34559 -235.34559 0.0015894678 0.0017655706 0.0014908291 0.0015120036 -235.34559 0 Loop time of 0.470137 on 1 procs for 759 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.345029318 -235.345594276 -235.345594276 Force two-norm initial, final = 0.204553 6.32721e-06 Force max component initial, final = 0.16578 3.78324e-06 Final line search alpha, max atom move = 1 3.78324e-06 Iterations, force evaluations = 759 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18772 | 0.18772 | 0.18772 | 0.0 | 39.93 Neigh | 0.21582 | 0.21582 | 0.21582 | 0.0 | 45.91 Comm | 0.025004 | 0.025004 | 0.025004 | 0.0 | 5.32 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.14 Other | | 0.04082 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 650 Dangerous builds = 576 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2761955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2761955 -235.31858 -235.31858 64.33124 44.678269 -6.1810306 154.49648 -235.31858 0 2762000 -235.31954 -235.31954 17.985726 29.097642 22.430943 2.4285924 -235.31954 0 2762100 -235.32005 -235.32005 -19.005464 -16.397535 -17.932097 -22.686759 -235.32005 0 2762200 -235.32021 -235.32021 -6.7561872 -15.091655 -10.498472 5.3215658 -235.32021 0 2762300 -235.32028 -235.32028 4.1590886 6.7592179 5.2861513 0.43189659 -235.32028 0 2762400 -235.32032 -235.32032 -6.4966415 -5.6185586 -6.1064624 -7.7649035 -235.32032 0 2762500 -235.32034 -235.32034 -2.7097076 -6.3333392 -4.3598194 2.5640358 -235.32034 0 2762600 -235.32036 -235.32036 2.2698684 3.8769065 2.9888999 -0.056201183 -235.32036 0 2762700 -235.32037 -235.32037 -3.7286828 -3.0369806 -3.4123831 -4.7366846 -235.32037 0 2762800 -235.32038 -235.32038 -1.5049228 -3.8113589 -2.5601397 1.8567303 -235.32038 0 2762900 -235.32039 -235.32039 2.607697 3.6205504 3.0630567 1.139484 -235.32039 0 2763000 -235.3204 -235.3204 -2.7222461 -1.7546596 -2.2770966 -4.1349822 -235.3204 0 2763100 -235.32047 -235.32047 -1.5791889 -1.5863819 -2.1987402 -0.9524446 -235.32047 0 2763200 -235.32048 -235.32048 -0.092342885 0.022490761 -0.15361646 -0.14590296 -235.32048 0 2763300 -235.32048 -235.32048 -0.090275938 -0.079623557 -0.043280718 -0.14792354 -235.32048 0 2763400 -235.32048 -235.32048 -0.094468575 -0.043276159 -0.31424572 0.074116156 -235.32048 0 2763500 -235.32048 -235.32048 -0.048876273 -0.056880072 -0.051700997 -0.038047749 -235.32048 0 2763600 -235.32048 -235.32048 -0.051064285 -0.10022447 -0.019661171 -0.033307214 -235.32048 0 2763700 -235.32048 -235.32048 -0.010035261 -0.022893192 -0.0026860971 -0.0045264931 -235.32048 0 2763800 -235.32048 -235.32048 0.0040480141 0.0051020961 0.0018886772 0.0051532692 -235.32048 0 2763900 -235.32048 -235.32048 0.02520254 0.032803427 0.015316657 0.027487536 -235.32048 0 2763971 -235.32048 -235.32048 -0.0058018965 -0.0042923377 -0.0045251524 -0.0085881995 -235.32048 0 Loop time of 1.04556 on 1 procs for 2016 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318580098 -235.320480363 -235.320480363 Force two-norm initial, final = 0.355412 2.85056e-05 Force max component initial, final = 0.330979 1.83943e-05 Final line search alpha, max atom move = 1 1.83943e-05 Iterations, force evaluations = 2016 4032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47185 | 0.47185 | 0.47185 | 0.0 | 45.13 Neigh | 0.40541 | 0.40541 | 0.40541 | 0.0 | 38.77 Comm | 0.064989 | 0.064989 | 0.064989 | 0.0 | 6.22 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.03 Modify | 0.0016618 | 0.0016618 | 0.0016618 | 0.0 | 0.16 Other | | 0.1013 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1878 Dangerous builds = 1673 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2763971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2763971 -235.31034 -235.31034 86.628395 102.32389 -5.9380263 163.49932 -235.31034 0 2764000 -235.31127 -235.31127 -40.247412 -53.238545 -46.505831 -20.997859 -235.31127 0 2764100 -235.31184 -235.31184 -8.7670201 -1.0615372 -4.1263362 -21.113187 -235.31184 0 2764200 -235.31201 -235.31201 7.0480089 1.4072535 3.4579694 16.278804 -235.31201 0 2764300 -235.31208 -235.31208 -9.3933124 -12.199969 -11.21297 -4.7669985 -235.31208 0 2764400 -235.31213 -235.31213 -2.902885 -0.49340835 -1.3581827 -6.8570639 -235.31213 0 2764500 -235.31215 -235.31215 3.4183806 1.4812968 2.1573642 6.616481 -235.31215 0 2764600 -235.31217 -235.31217 -4.4903832 -5.7178922 -5.2939159 -2.4593413 -235.31217 0 2764700 -235.31223 -235.31223 3.2378819 0.072002847 1.1440223 8.4976206 -235.31223 0 2764800 -235.31228 -235.31228 -9.0912165 -6.6353206 -7.440028 -13.198301 -235.31228 0 2764900 -235.31228 -235.31228 0.0078781079 0.13606158 -0.072668495 -0.039758759 -235.31228 0 2765000 -235.31228 -235.31228 -0.082870733 -0.024106407 -0.058144251 -0.16636154 -235.31228 0 2765100 -235.31228 -235.31228 -0.020262093 -0.032516701 -0.0013836835 -0.026885896 -235.31228 0 2765200 -235.31228 -235.31228 -0.057103197 -0.018529738 -0.10640905 -0.046370804 -235.31228 0 2765300 -235.31228 -235.31228 -0.003771224 -0.0050081333 -0.002327424 -0.0039781145 -235.31228 0 2765400 -235.31228 -235.31228 0.00018159321 -0.0024079417 0.0026947995 0.00025792181 -235.31228 0 2765500 -235.31228 -235.31228 0.00016455696 -0.00074585918 0.0007923502 0.00044717984 -235.31228 0 2765600 -235.31228 -235.31228 0.00012845428 0.00019819294 8.0575662e-05 0.00010659425 -235.31228 0 2765700 -235.31228 -235.31228 0.0002235624 0.00012191955 0.00022923561 0.00031953205 -235.31228 0 2765748 -235.31228 -235.31228 -2.5291568e-07 -1.1548667e-07 -3.1616041e-07 -3.2709996e-07 -235.31228 0 Loop time of 0.818993 on 1 procs for 1777 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.31033767 -235.312278493 -235.312278493 Force two-norm initial, final = 0.422658 1.08736e-08 Force max component initial, final = 0.350335 2.32451e-09 Final line search alpha, max atom move = 0.5 1.16225e-09 Iterations, force evaluations = 1777 3552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40378 | 0.40378 | 0.40378 | 0.0 | 49.30 Neigh | 0.27489 | 0.27489 | 0.27489 | 0.0 | 33.56 Comm | 0.048882 | 0.048882 | 0.048882 | 0.0 | 5.97 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.04 Modify | 0.0014105 | 0.0014105 | 0.0014105 | 0.0 | 0.17 Other | | 0.08967 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1274 Dangerous builds = 1123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2765748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2765748 -235.31177 -235.31177 1.9062337 -0.24851344 -2.6855557 8.6527702 -235.31177 0 2765800 -235.31178 -235.31178 0.060978507 0.066495883 0.067020194 0.049419444 -235.31178 0 2765900 -235.31178 -235.31178 -0.16758959 -0.12597459 -0.015002323 -0.36179187 -235.31178 0 2766000 -235.31178 -235.31178 -0.062900771 0.0057706605 -0.076369724 -0.11810325 -235.31178 0 2766100 -235.31178 -235.31178 -0.0080362961 -0.01977632 -0.030945717 0.026613148 -235.31178 0 2766200 -235.31178 -235.31178 -0.018220607 -0.065945433 -0.0086806722 0.019964283 -235.31178 0 2766300 -235.31178 -235.31178 -0.0043422736 -0.0048943373 -0.0048201481 -0.0033123355 -235.31178 0 2766400 -235.31178 -235.31178 -0.0025489131 -0.0014873512 -0.0027007375 -0.0034586504 -235.31178 0 2766500 -235.31178 -235.31178 -1.2106783e-05 2.6790748e-05 -2.2729103e-05 -4.0381994e-05 -235.31178 0 2766599 -235.31178 -235.31178 -4.8238443e-08 -3.479477e-08 -4.9529583e-08 -6.0390975e-08 -235.31178 0 Loop time of 0.24264 on 1 procs for 851 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.311772505 -235.311779565 -235.311779565 Force two-norm initial, final = 0.0202683 1.91135e-10 Force max component initial, final = 0.0185447 1.29427e-10 Final line search alpha, max atom move = 1 1.29427e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18365 | 0.18365 | 0.18365 | 0.0 | 75.69 Neigh | 0.0040812 | 0.0040812 | 0.0040812 | 0.0 | 1.68 Comm | 0.012947 | 0.012947 | 0.012947 | 0.0 | 5.34 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.07 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.30 Other | | 0.04105 | | | 16.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2766599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2766599 -235.31338 -235.31338 -19.225527 -20.455377 5.7043792 -42.925585 -235.31338 0 2766600 -235.31338 -235.31338 10.017922 8.5975804 30.897866 -9.4416807 -235.31338 0 2766700 -235.31354 -235.31354 0.59122452 0.28711871 0.75486921 0.73168564 -235.31354 0 2766800 -235.31354 -235.31354 0.076252292 -0.10941082 0.26287444 0.075293264 -235.31354 0 2766900 -235.31354 -235.31354 -0.012022987 -0.0049407691 -0.010170027 -0.020958164 -235.31354 0 2767000 -235.31354 -235.31354 -0.0051173019 -0.0088455948 -0.0048579754 -0.0016483354 -235.31354 0 2767100 -235.31354 -235.31354 -0.014098632 -0.01238605 -0.0092738678 -0.020635978 -235.31354 0 2767200 -235.31354 -235.31354 -0.00061075077 -0.00070164121 -0.0019416731 0.00081106199 -235.31354 0 2767300 -235.31354 -235.31354 -0.0058632767 -0.0030088768 -0.0079720245 -0.0066089288 -235.31354 0 2767400 -235.31354 -235.31354 0.0023216281 0.0011289592 -0.00077588406 0.006611809 -235.31354 0 2767500 -235.31354 -235.31354 3.9114621e-07 -1.752587e-05 -3.548648e-05 5.4185788e-05 -235.31354 0 2767600 -235.31354 -235.31354 -2.8438711e-05 -3.3222187e-05 -3.5196239e-05 -1.6897707e-05 -235.31354 0 2767700 -235.31354 -235.31354 -3.3107973e-08 1.4895286e-06 -6.9950471e-07 -8.8934777e-07 -235.31354 0 2767761 -235.31354 -235.31354 -1.0327307e-06 -1.2208903e-06 -2.5414973e-06 6.6419538e-07 -235.31354 0 Loop time of 0.347062 on 1 procs for 1162 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 = -235.313375883 -235.313542266 -235.313542266 Force two-norm initial, final = 0.105564 6.4475e-09 Force max component initial, final = 0.091999 5.44555e-09 Final line search alpha, max atom move = 1 5.44555e-09 Iterations, force evaluations = 1162 2321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26056 | 0.26056 | 0.26056 | 0.0 | 75.08 Neigh | 0.0097442 | 0.0097442 | 0.0097442 | 0.0 | 2.81 Comm | 0.016907 | 0.016907 | 0.016907 | 0.0 | 4.87 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.06 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.29 Other | | 0.05863 | | | 16.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2767761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2767761 -235.32561 -235.32561 -83.843527 -93.527475 12.114783 -170.11789 -235.32561 0 2767800 -235.32647 -235.32647 -23.966023 -55.129825 -38.720219 21.951975 -235.32647 0 2767900 -235.32738 -235.32738 12.343723 21.12044 16.488323 -0.57759382 -235.32738 0 2768000 -235.32769 -235.32769 -16.314281 -13.973362 -15.102351 -19.867131 -235.32769 0 2768100 -235.32781 -235.32781 -5.8978932 -13.653524 -9.2645812 5.2244253 -235.32781 0 2768200 -235.32788 -235.32788 3.9685482 6.6965987 5.1706953 0.038350568 -235.32788 0 2768300 -235.32792 -235.32792 -6.6949436 -5.7276605 -6.2244051 -8.1327653 -235.32792 0 2768400 -235.32795 -235.32795 -3.0079571 -6.9891573 -4.7155911 2.6808771 -235.32795 0 2768500 -235.32804 -235.32804 14.957969 26.723374 19.970456 -1.8199242 -235.32804 0 2768600 -235.32811 -235.32811 -5.9896991 -6.7921678 -6.3898268 -4.7871027 -235.32811 0 2768700 -235.32812 -235.32812 0.90458457 0.34792489 1.6267289 0.73909992 -235.32812 0 2768800 -235.32812 -235.32812 0.0091819246 -0.0036469056 0.027284572 0.0039081077 -235.32812 0 2768879 -235.32812 -235.32812 -0.00051361663 -0.0014065177 7.6771002e-05 -0.00021110318 -235.32812 0 Loop time of 0.677013 on 1 procs for 1118 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 = -235.325607219 -235.328122887 -235.328122887 Force two-norm initial, final = 0.427101 6.48834e-06 Force max component initial, final = 0.364578 3.01545e-06 Final line search alpha, max atom move = 1 3.01545e-06 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2828 | 0.2828 | 0.2828 | 0.0 | 41.77 Neigh | 0.284 | 0.284 | 0.284 | 0.0 | 41.95 Comm | 0.04512 | 0.04512 | 0.04512 | 0.0 | 6.66 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.15 Other | | 0.0639 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1352 Dangerous builds = 1197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2768879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2768879 -235.35625 -235.35625 -47.261401 -18.606399 12.629147 -135.80695 -235.35625 0 2768900 -235.35726 -235.35726 -27.144547 -25.600082 -27.180249 -28.653311 -235.35726 0 2769000 -235.35746 -235.35746 -6.2464924 -14.608158 -9.8219773 5.6906586 -235.35746 0 2769100 -235.35752 -235.35752 3.5512002 6.095301 4.6291831 -0.070883452 -235.35752 0 2769200 -235.35755 -235.35755 -5.3975265 -4.6112355 -4.9901743 -6.5911696 -235.35755 0 2769300 -235.35764 -235.35764 -0.93752588 0.16473805 -0.44969307 -2.5276226 -235.35764 0 2769400 -235.35765 -235.35765 -0.17742488 -0.21429701 -0.038320136 -0.27965749 -235.35765 0 2769500 -235.35765 -235.35765 -0.13738522 -0.040943044 -0.15525216 -0.21596045 -235.35765 0 2769600 -235.35765 -235.35765 -0.018451677 -0.13152308 0.024626463 0.051541584 -235.35765 0 2769700 -235.35765 -235.35765 -0.035654514 -0.033407766 -0.057737251 -0.015818526 -235.35765 0 2769800 -235.35765 -235.35765 -0.034024911 0.0051800733 -0.10763435 0.00037954292 -235.35765 0 2769900 -235.35765 -235.35765 -0.0055184854 -0.0083110705 0.00020504253 -0.0084494283 -235.35765 0 2769950 -235.35765 -235.35765 4.4381158e-05 -0.0013226531 0.0010628114 0.00039298512 -235.35765 0 Loop time of 0.482 on 1 procs for 1071 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 = -235.356250269 -235.357654392 -235.357654392 Force two-norm initial, final = 0.305353 5.58511e-06 Force max component initial, final = 0.29097 2.83386e-06 Final line search alpha, max atom move = 1 2.83386e-06 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25509 | 0.25509 | 0.25509 | 0.0 | 52.92 Neigh | 0.13942 | 0.13942 | 0.13942 | 0.0 | 28.93 Comm | 0.029973 | 0.029973 | 0.029973 | 0.0 | 6.22 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.04 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.19 Other | | 0.05642 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 708 Dangerous builds = 627 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2769950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2769950 -235.39057 -235.39057 0.069612422 64.78499 -4.5069704 -60.069182 -235.39057 0 2770000 -235.3909 -235.3909 3.1899389 6.1135277 4.6669385 -1.2106496 -235.3909 0 2770100 -235.39093 -235.39093 -3.7705009 -3.0505915 -3.3555463 -4.905365 -235.39093 0 2770200 -235.39094 -235.39094 8.3387396 7.5262854 7.8215175 9.6684159 -235.39094 0 2770300 -235.39095 -235.39095 0.010666709 0.026074458 0.02324907 -0.017323401 -235.39095 0 2770400 -235.39095 -235.39095 0.03568511 0.087451822 0.0053861021 0.014217405 -235.39095 0 2770500 -235.39095 -235.39095 0.049185128 0.096611706 0.048073787 0.0028698911 -235.39095 0 2770520 -235.39095 -235.39095 0.016139254 0.015085883 -0.0025046804 0.03583656 -235.39095 0 Loop time of 0.285036 on 1 procs for 570 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 = -235.390566803 -235.390950066 -235.390950066 Force two-norm initial, final = 0.194766 8.51444e-05 Force max component initial, final = 0.138786 7.67904e-05 Final line search alpha, max atom move = 1 7.67904e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1399 | 0.1399 | 0.1399 | 0.0 | 49.08 Neigh | 0.095063 | 0.095063 | 0.095063 | 0.0 | 33.35 Comm | 0.017705 | 0.017705 | 0.017705 | 0.0 | 6.21 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.04 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.18 Other | | 0.03175 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 430 Dangerous builds = 374 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2770520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2770520 -235.4189 -235.4189 18.995391 93.475443 -13.246371 -23.242899 -235.4189 0 2770600 -235.41905 -235.41905 -0.16711498 -0.36545719 -0.2532901 0.11740235 -235.41905 0 2770700 -235.41905 -235.41905 -0.049672017 -0.021231438 -0.062427287 -0.065357327 -235.41905 0 2770800 -235.41905 -235.41905 -0.02334877 -0.010693495 -0.037116765 -0.022236049 -235.41905 0 2770900 -235.41905 -235.41905 -0.0056696102 -0.010711989 -0.016652775 0.010355934 -235.41905 0 2771000 -235.41905 -235.41905 -0.00012586136 -0.00015152746 -0.00029517682 6.9120206e-05 -235.41905 0 2771100 -235.41905 -235.41905 -6.2243778e-05 -0.00022315251 8.0856248e-05 -4.4435075e-05 -235.41905 0 2771200 -235.41905 -235.41905 -4.0962315e-05 -3.4498948e-05 -2.7931091e-05 -6.0456906e-05 -235.41905 0 2771278 -235.41905 -235.41905 -1.7919694e-09 1.0364914e-08 -1.6802955e-08 1.0621327e-09 -235.41905 0 Loop time of 0.389273 on 1 procs for 758 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.418898983 -235.419048718 -235.419048718 Force two-norm initial, final = 0.209631 9.14998e-10 Force max component initial, final = 0.200249 2.93708e-10 Final line search alpha, max atom move = 0.5 1.46854e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29391 | 0.29391 | 0.29391 | 0.0 | 75.50 Neigh | 0.005652 | 0.005652 | 0.005652 | 0.0 | 1.45 Comm | 0.011346 | 0.011346 | 0.011346 | 0.0 | 2.91 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.03 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.18 Other | | 0.07758 | | | 19.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2771278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2771278 -235.43822 -235.43822 -1.1346591 68.640015 -30.080128 -41.963865 -235.43822 0 2771300 -235.43837 -235.43837 0.74066217 1.9906982 1.937327 -1.7060387 -235.43837 0 2771400 -235.43839 -235.43839 0.77344097 0.9671485 0.41542126 0.93775316 -235.43839 0 2771500 -235.43839 -235.43839 -0.061899706 -0.11124228 -0.097270683 0.022813847 -235.43839 0 2771600 -235.43839 -235.43839 -0.0068545571 -0.0028969436 -0.0072922888 -0.010374439 -235.43839 0 2771700 -235.43839 -235.43839 0.00020040062 -0.0032146219 0.00032830801 0.0034875157 -235.43839 0 2771800 -235.43839 -235.43839 1.1498767e-06 1.0854681e-05 -4.3225991e-06 -3.0824518e-06 -235.43839 0 2771900 -235.43839 -235.43839 5.4634197e-07 4.8854255e-07 6.4991376e-07 5.005696e-07 -235.43839 0 2771939 -235.43839 -235.43839 1.1349186e-07 -5.7712152e-07 2.397366e-06 -1.4797689e-06 -235.43839 0 Loop time of 0.445 on 1 procs for 661 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.438215098 -235.438388314 -235.438388314 Force two-norm initial, final = 0.185787 6.76362e-09 Force max component initial, final = 0.147052 5.13754e-09 Final line search alpha, max atom move = 1 5.13754e-09 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31037 | 0.31037 | 0.31037 | 0.0 | 69.75 Neigh | 0.022745 | 0.022745 | 0.022745 | 0.0 | 5.11 Comm | 0.027366 | 0.027366 | 0.027366 | 0.0 | 6.15 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.13 Other | | 0.08381 | | | 18.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 69 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2771939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2771939 -235.44905 -235.44905 -49.103602 11.972174 -55.976649 -103.30633 -235.44905 0 2772000 -235.4496 -235.4496 -9.1104028 -9.8322593 -8.9747699 -8.5241793 -235.4496 0 2772100 -235.44962 -235.44962 0.13274382 0.30529856 0.16657632 -0.073643429 -235.44962 0 2772200 -235.44962 -235.44962 0.12298884 0.16858803 0.14268842 0.057690078 -235.44962 0 2772300 -235.44962 -235.44962 -0.27615999 -0.095863985 -0.28562949 -0.44698648 -235.44962 0 2772400 -235.44962 -235.44962 -0.002651068 3.1308657e-05 0.0090053058 -0.016989818 -235.44962 0 2772500 -235.44962 -235.44962 3.8227459e-05 0.00057446774 0.00056293248 -0.0010227178 -235.44962 0 2772600 -235.44962 -235.44962 3.9612188e-05 0.00034667866 -2.2472015e-05 -0.00020537009 -235.44962 0 2772661 -235.44962 -235.44962 0.00011568384 0.00015883619 0.00014930115 3.8914166e-05 -235.44962 0 Loop time of 0.432206 on 1 procs for 722 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.449054116 -235.449616131 -235.449616131 Force two-norm initial, final = 0.257471 4.78747e-07 Force max component initial, final = 0.221321 3.40142e-07 Final line search alpha, max atom move = 1 3.40142e-07 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28356 | 0.28356 | 0.28356 | 0.0 | 65.61 Neigh | 0.047609 | 0.047609 | 0.047609 | 0.0 | 11.02 Comm | 0.038349 | 0.038349 | 0.038349 | 0.0 | 8.87 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.13 Other | | 0.06201 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 90 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2772661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2772661 -235.4547 -235.4547 -95.689265 -38.465208 -80.059658 -168.54293 -235.4547 0 2772700 -235.45607 -235.45607 -1.8615857 -3.8398107 -3.7185549 1.9736085 -235.45607 0 2772800 -235.45609 -235.45609 2.3060403 3.2952274 3.2004763 0.42241708 -235.45609 0 2772900 -235.45609 -235.45609 -2.7667455 -2.1476843 -2.2043161 -3.9482361 -235.45609 0 2773000 -235.4561 -235.4561 -1.225617 -2.6310231 -2.4964115 1.4505837 -235.4561 0 2773100 -235.45618 -235.45618 2.0862716 0.41634484 0.25891299 5.5835568 -235.45618 0 2773200 -235.45618 -235.45618 0.26516032 0.23058712 0.24509396 0.31979987 -235.45618 0 2773300 -235.45618 -235.45618 0.054077596 0.23603688 -0.20197747 0.12817338 -235.45618 0 2773400 -235.45618 -235.45618 0.0081590032 0.026625481 0.0010014879 -0.0031499594 -235.45618 0 2773500 -235.45618 -235.45618 0.0035806035 0.0020525534 0.0056350832 0.0030541738 -235.45618 0 2773542 -235.45618 -235.45618 0.0054114377 0.0016327988 0.016214719 -0.001613205 -235.45618 0 Loop time of 0.59769 on 1 procs for 881 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.4546963 -235.456183923 -235.456183923 Force two-norm initial, final = 0.414593 3.62031e-05 Force max component initial, final = 0.361052 3.4729e-05 Final line search alpha, max atom move = 1 3.4729e-05 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34589 | 0.34589 | 0.34589 | 0.0 | 57.87 Neigh | 0.18125 | 0.18125 | 0.18125 | 0.0 | 30.33 Comm | 0.024855 | 0.024855 | 0.024855 | 0.0 | 4.16 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.03 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.13 Other | | 0.04478 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 660 Dangerous builds = 579 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2773542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2773542 -235.45811 -235.45811 -95.939939 -41.131766 -85.810414 -160.87764 -235.45811 0 2773600 -235.45916 -235.45916 -6.2662898 -3.1631972 -2.843339 -12.792333 -235.45916 0 2773700 -235.45921 -235.45921 5.7409177 4.0289576 3.8496241 9.3441714 -235.45921 0 2773800 -235.4593 -235.4593 -10.837804 -15.009562 -15.357956 -2.1458948 -235.4593 0 2773900 -235.45935 -235.45935 -0.74260171 -0.78255962 -0.64067516 -0.80457035 -235.45935 0 2774000 -235.45936 -235.45936 -0.037898536 0.0031679877 -0.058275777 -0.05858782 -235.45936 0 2774100 -235.45936 -235.45936 -0.047494205 -0.023880176 -0.054133374 -0.064469065 -235.45936 0 2774200 -235.45936 -235.45936 -0.072769733 -0.1558704 -0.038938712 -0.023500084 -235.45936 0 2774300 -235.45936 -235.45936 -0.0016381752 0.0036699654 -0.0038310357 -0.0047534553 -235.45936 0 2774400 -235.45936 -235.45936 -0.001087009 -0.00076994544 -0.0018861498 -0.0006049317 -235.45936 0 2774424 -235.45936 -235.45936 -0.004446811 -0.0037253956 -0.0052222852 -0.004392752 -235.45936 0 Loop time of 0.661549 on 1 procs for 882 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.458114301 -235.45935524 -235.45935524 Force two-norm initial, final = 0.406138 1.7254e-05 Force max component initial, final = 0.344567 1.11842e-05 Final line search alpha, max atom move = 1 1.11842e-05 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38834 | 0.38834 | 0.38834 | 0.0 | 58.70 Neigh | 0.16117 | 0.16117 | 0.16117 | 0.0 | 24.36 Comm | 0.024873 | 0.024873 | 0.024873 | 0.0 | 3.76 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.13 Other | | 0.08618 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 564 Dangerous builds = 529 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2774424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2774424 -235.45211 -235.45211 -41.479014 -4.8460783 -80.397569 -39.193396 -235.45211 0 2774500 -235.45215 -235.45215 3.2854636 4.1989749 4.608472 1.0489438 -235.45215 0 2774600 -235.45216 -235.45216 -0.11130761 -0.07638173 -0.33775108 0.080209982 -235.45216 0 2774700 -235.45217 -235.45217 0.00094779959 0.00014159262 -0.0053388246 0.0080406308 -235.45217 0 2774788 -235.45217 -235.45217 -0.014802742 -0.01495025 -0.016498845 -0.01295913 -235.45217 0 Loop time of 0.276345 on 1 procs for 364 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.452106857 -235.452165258 -235.452165258 Force two-norm initial, final = 0.191986 6.05664e-05 Force max component initial, final = 0.172163 3.53401e-05 Final line search alpha, max atom move = 1 3.53401e-05 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17677 | 0.17677 | 0.17677 | 0.0 | 63.97 Neigh | 0.037664 | 0.037664 | 0.037664 | 0.0 | 13.63 Comm | 0.019827 | 0.019827 | 0.019827 | 0.0 | 7.17 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.11 Other | | 0.04172 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 142 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2774788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2774788 -235.42902 -235.42902 19.279812 21.602093 -61.156901 97.394245 -235.42902 0 2774800 -235.42966 -235.42966 103.2204 83.920255 111.05595 114.685 -235.42966 0 2774900 -235.42974 -235.42974 4.2168345 -0.62499687 9.3340136 3.9414867 -235.42974 0 2775000 -235.42974 -235.42974 -0.36442957 -0.2714257 -0.34141616 -0.48044687 -235.42974 0 2775100 -235.42974 -235.42974 0.028837719 0.021869664 0.081406598 -0.016763105 -235.42974 0 2775200 -235.42974 -235.42974 -0.01392193 -6.818316e-05 -0.01892457 -0.022773037 -235.42974 0 2775300 -235.42974 -235.42974 -0.0031289748 0.0040791622 -0.011748368 -0.0017177189 -235.42974 0 2775400 -235.42974 -235.42974 -0.00060292629 0.0021167377 -0.0025992182 -0.0013262983 -235.42974 0 2775500 -235.42974 -235.42974 -0.0002363312 0.0025324075 -0.0050655954 0.0018241943 -235.42974 0 2775600 -235.42974 -235.42974 0.00043614289 0.00041552759 0.00047831956 0.00041458153 -235.42974 0 2775654 -235.42974 -235.42974 4.5159518e-06 -8.3424296e-06 3.1251236e-05 -9.3609505e-06 -235.42974 0 Loop time of 0.592566 on 1 procs for 866 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.429016718 -235.429743293 -235.429743293 Force two-norm initial, final = 0.25773 7.25131e-08 Force max component initial, final = 0.208541 6.69454e-08 Final line search alpha, max atom move = 1 6.69454e-08 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37353 | 0.37353 | 0.37353 | 0.0 | 63.04 Neigh | 0.032044 | 0.032044 | 0.032044 | 0.0 | 5.41 Comm | 0.047341 | 0.047341 | 0.047341 | 0.0 | 7.99 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.14 Other | | 0.1386 | | | 23.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 78 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2775654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2775654 -235.39194 -235.39194 90.10314 52.637203 -20.265385 237.9376 -235.39194 0 2775700 -235.39442 -235.39442 -13.657314 -20.54402 -31.063 10.635077 -235.39442 0 2775800 -235.39466 -235.39466 6.7449697 8.4285773 10.994818 0.81151378 -235.39466 0 2775900 -235.39475 -235.39475 -9.1846599 -8.5760642 -7.9802966 -10.997619 -235.39475 0 2776000 -235.3948 -235.3948 -4.0968278 -6.2169754 -9.2606714 3.1871635 -235.3948 0 2776100 -235.39499 -235.39499 1.4923207 2.0197407 3.0252839 -0.56806245 -235.39499 0 2776200 -235.39501 -235.39501 -0.14446314 -0.21224031 -0.3058121 0.08466298 -235.39501 0 2776300 -235.39501 -235.39501 -0.38130317 0.41536585 -0.45446429 -1.1048111 -235.39501 0 2776400 -235.39501 -235.39501 0.0072611924 -0.24858605 0.21982683 0.050542793 -235.39501 0 2776500 -235.39501 -235.39501 0.019459044 0.031724887 0.0041948308 0.022457416 -235.39501 0 2776533 -235.39501 -235.39501 -0.018094395 0.0027365767 -0.017947708 -0.039072053 -235.39501 0 Loop time of 1.0338 on 1 procs for 879 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.391943955 -235.395007958 -235.395007958 Force two-norm initial, final = 0.53787 0.000101229 Force max component initial, final = 0.50948 8.36227e-05 Final line search alpha, max atom move = 1 8.36227e-05 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41856 | 0.41856 | 0.41856 | 0.0 | 40.49 Neigh | 0.38792 | 0.38792 | 0.38792 | 0.0 | 37.52 Comm | 0.12918 | 0.12918 | 0.12918 | 0.0 | 12.50 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.08 Other | | 0.09711 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 758 Dangerous builds = 660 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2776533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2776533 -235.34969 -235.34969 159.25056 87.073772 46.830515 343.8474 -235.34969 0 2776600 -235.3537 -235.3537 -16.410071 -25.007526 -37.676207 13.453519 -235.3537 0 2776700 -235.35408 -235.35408 9.0787102 11.283491 14.57349 1.3791499 -235.35408 0 2776800 -235.35425 -235.35425 -12.863532 -12.002434 -11.301016 -15.287147 -235.35425 0 2776900 -235.35447 -235.35447 27.73047 16.341607 1.3473215 65.502482 -235.35447 0 2777000 -235.35466 -235.35466 -1.3470023 -0.56657758 0.41835683 -3.892786 -235.35466 0 2777100 -235.35466 -235.35466 2.4619553 1.8515725 1.1359718 4.3983214 -235.35466 0 2777200 -235.35467 -235.35467 -2.3885363 -2.8144363 -3.4574503 -0.89372239 -235.35467 0 2777300 -235.35478 -235.35478 -3.0173402 -2.5948629 -3.7546666 -2.7024912 -235.35478 0 2777400 -235.35479 -235.35479 -0.0077586851 0.065600217 0.029024721 -0.11790099 -235.35479 0 2777500 -235.3548 -235.3548 3.4901387 3.1244041 4.0680533 3.2779587 -235.3548 0 2777600 -235.3548 -235.3548 -0.21302187 -0.26079186 -0.20068345 -0.17759031 -235.3548 0 2777700 -235.3548 -235.3548 0.015305946 0.026276112 0.0013363638 0.018305361 -235.3548 0 2777800 -235.3548 -235.3548 0.00020772985 2.1749268e-05 0.0002409058 0.00036053449 -235.3548 0 2777883 -235.3548 -235.3548 -0.00076914423 -0.0011803175 -0.0006900661 -0.00043704908 -235.3548 0 Loop time of 1.25134 on 1 procs for 1350 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.34968914 -235.354798237 -235.354798237 Force two-norm initial, final = 0.781848 3.08828e-06 Force max component initial, final = 0.736378 2.52894e-06 Final line search alpha, max atom move = 1 2.52894e-06 Iterations, force evaluations = 1350 2699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52181 | 0.52181 | 0.52181 | 0.0 | 41.70 Neigh | 0.51617 | 0.51617 | 0.51617 | 0.0 | 41.25 Comm | 0.10208 | 0.10208 | 0.10208 | 0.0 | 8.16 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0014257 | 0.0014257 | 0.0014257 | 0.0 | 0.11 Other | | 0.1096 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1270 Dangerous builds = 1112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2777883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2777883 -235.30813 -235.30813 206.14189 89.28866 124.72906 404.40794 -235.30813 0 2777900 -235.31157 -235.31157 23.732742 63.666673 14.32722 -6.7956663 -235.31157 0 2778000 -235.31306 -235.31306 -8.3784375 -13.706045 -18.762695 7.3334273 -235.31306 0 2778100 -235.31319 -235.31319 5.8519602 7.7460126 9.5451381 0.26472981 -235.31319 0 2778200 -235.31328 -235.31328 -10.150308 -9.4013477 -8.9454028 -12.104175 -235.31328 0 2778300 -235.31335 -235.31335 -4.7863418 -7.831639 -10.683996 4.1566094 -235.31335 0 2778400 -235.31339 -235.31339 3.642822 4.8426637 5.9836995 0.10210299 -235.31339 0 2778500 -235.31343 -235.31343 -6.8586501 -6.3456442 -6.0277451 -8.202561 -235.31343 0 2778600 -235.31362 -235.31362 -3.454954 -3.0112269 -2.2272201 -5.1264149 -235.31362 0 2778700 -235.31372 -235.31372 7.4696894 9.9393064 12.416174 0.053588025 -235.31372 0 2778800 -235.31377 -235.31377 -0.50991098 -0.31664466 -0.14249547 -1.0705928 -235.31377 0 2778900 -235.31379 -235.31379 -0.047114576 0.37969952 0.093909323 -0.61495258 -235.31379 0 2779000 -235.31379 -235.31379 -0.13253107 -0.066634087 -0.17182831 -0.1591308 -235.31379 0 2779100 -235.31379 -235.31379 -0.0065484824 -0.025564914 -0.0043861508 0.010305617 -235.31379 0 2779200 -235.31379 -235.31379 -0.059181933 -0.069063206 -0.036422856 -0.072059738 -235.31379 0 2779300 -235.31379 -235.31379 -0.0064467402 -0.045943163 -0.0016783521 0.028281295 -235.31379 0 2779400 -235.31379 -235.31379 -0.0065470178 0.021579292 -0.042915167 0.0016948214 -235.31379 0 2779500 -235.31379 -235.31379 -0.0078820985 -0.0054321682 -0.017875425 -0.00033870232 -235.31379 0 2779600 -235.31379 -235.31379 -0.0028388489 -0.010071227 0.0015807944 -2.6114176e-05 -235.31379 0 2779700 -235.31379 -235.31379 0.00015462392 0.00019658962 -0.00018964655 0.00045692868 -235.31379 0 2779800 -235.31379 -235.31379 -2.3726741e-07 -5.5679972e-07 -1.032614e-06 8.7761147e-07 -235.31379 0 2779817 -235.31379 -235.31379 1.1436656e-05 7.66128e-06 2.5113062e-05 1.5356257e-06 -235.31379 0 Loop time of 1.20803 on 1 procs for 1934 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.308125814 -235.31378736 -235.31378736 Force two-norm initial, final = 0.940419 5.64521e-08 Force max component initial, final = 0.866374 5.38172e-08 Final line search alpha, max atom move = 1 5.38172e-08 Iterations, force evaluations = 1934 3866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58044 | 0.58044 | 0.58044 | 0.0 | 48.05 Neigh | 0.41476 | 0.41476 | 0.41476 | 0.0 | 34.33 Comm | 0.073916 | 0.073916 | 0.073916 | 0.0 | 6.12 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.03 Modify | 0.0016696 | 0.0016696 | 0.0016696 | 0.0 | 0.14 Other | | 0.1369 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1420 Dangerous builds = 1239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2779817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2779817 -235.26874 -235.26874 241.62968 111.37069 168.06052 445.45785 -235.26874 0 2779900 -235.27451 -235.27451 -11.562292 -10.596219 -10.266613 -13.824044 -235.27451 0 2780000 -235.27459 -235.27459 -5.3322967 -9.3732325 -11.44917 4.8255127 -235.27459 0 2780100 -235.27465 -235.27465 4.1268491 5.8179773 6.6957271 -0.13315692 -235.27465 0 2780200 -235.27471 -235.27471 -7.9228502 -7.1617319 -6.8925334 -9.7142855 -235.27471 0 2780300 -235.27474 -235.27474 -3.750851 -6.6183491 -8.0760308 3.4418269 -235.27474 0 2780400 -235.27478 -235.27478 3.0254756 4.2915917 4.9444415 -0.15960628 -235.27478 0 2780500 -235.2748 -235.2748 -5.9991317 -5.4708248 -5.2926913 -7.2338788 -235.2748 0 2780600 -235.27487 -235.27487 2.2760598 3.4319216 4.0204351 -0.6241773 -235.27487 0 2780700 -235.27488 -235.27488 -4.4294122 -3.944899 -3.7684377 -5.5748997 -235.27488 0 2780800 -235.2749 -235.2749 -1.9038561 -3.5214367 -4.3334497 2.1433181 -235.2749 0 2780900 -235.27491 -235.27491 2.3317067 3.2037207 3.6547113 0.13668809 -235.27491 0 2781000 -235.27492 -235.27492 -3.7004041 -3.2431073 -3.070782 -4.7873228 -235.27492 0 2781100 -235.27493 -235.27493 -1.6439575 -3.0780222 -3.7955068 1.9416566 -235.27493 0 2781200 -235.27494 -235.27494 2.4370145 3.1526361 3.5288973 0.62951029 -235.27494 0 2781300 -235.27495 -235.27495 -3.1121026 -2.63862 -2.4510824 -4.2466053 -235.27495 0 2781400 -235.27496 -235.27496 -1.4643787 -2.727955 -3.3592303 1.6940491 -235.27496 0 2781500 -235.27497 -235.27497 2.7134518 3.300892 3.6186036 1.2208599 -235.27497 0 2781600 -235.27497 -235.27497 -2.8382859 -2.2961204 -2.0720078 -4.1467294 -235.27497 0 2781700 -235.27498 -235.27498 -1.4134513 -2.5136847 -3.0644511 1.3377818 -235.27498 0 2781800 -235.27499 -235.27499 3.0253579 3.486755 3.7475967 1.8417219 -235.27499 0 2781900 -235.275 -235.275 -2.6852368 -2.0584236 -1.7916952 -4.2055917 -235.275 0 2782000 -235.27513 -235.27513 -0.86689271 -0.63521984 -0.50474416 -1.4607141 -235.27513 0 2782100 -235.27514 -235.27514 -0.32814273 -0.24417869 -0.25619036 -0.48405914 -235.27514 0 2782200 -235.27514 -235.27514 0.36122755 0.42884494 0.82917128 -0.17433356 -235.27514 0 2782300 -235.27514 -235.27514 0.014936578 0.0095763879 0.043635034 -0.0084016866 -235.27514 0 2782400 -235.27514 -235.27514 -0.00082511252 -0.00082736758 -0.0003426272 -0.0013053428 -235.27514 0 2782409 -235.27514 -235.27514 -0.0009016227 -0.0013405261 -0.0007083839 -0.00065595808 -235.27514 0 Loop time of 1.62572 on 1 procs for 2592 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 = -235.268741021 -235.275143121 -235.275143121 Force two-norm initial, final = 1.06163 4.77411e-06 Force max component initial, final = 0.954719 2.87565e-06 Final line search alpha, max atom move = 1 2.87565e-06 Iterations, force evaluations = 2592 5183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63977 | 0.63977 | 0.63977 | 0.0 | 39.35 Neigh | 0.73148 | 0.73148 | 0.73148 | 0.0 | 44.99 Comm | 0.1084 | 0.1084 | 0.1084 | 0.0 | 6.67 Output | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.03 Modify | 0.0022218 | 0.0022218 | 0.0022218 | 0.0 | 0.14 Other | | 0.1433 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 3604 Dangerous builds = 3211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2782409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2782409 -235.23603 -235.23603 248.59946 120.05888 180.2068 445.53271 -235.23603 0 2782500 -235.24106 -235.24106 -9.000416 -8.1220847 -8.0453444 -10.833819 -235.24106 0 2782600 -235.2411 -235.2411 -3.2016759 -6.2941485 -6.9001425 3.5892634 -235.2411 0 2782700 -235.24113 -235.24113 2.7123118 4.2282312 4.5341995 -0.62549524 -235.24113 0 2782800 -235.24115 -235.24115 -5.4833615 -4.8836077 -4.8295102 -6.7369665 -235.24115 0 2782900 -235.24117 -235.24117 -2.0661397 -4.2094696 -4.6267951 2.6378458 -235.24117 0 2783000 -235.24119 -235.24119 2.38404 3.6356998 3.8884557 -0.37203552 -235.24119 0 2783100 -235.24121 -235.24121 -4.3730062 -3.8087597 -3.750944 -5.5593149 -235.24121 0 2783200 -235.24122 -235.24122 -1.8720225 -3.6925404 -4.04801 2.124483 -235.24122 0 2783300 -235.24123 -235.24123 2.3750801 3.3523194 3.5546172 0.21830354 -235.24123 0 2783400 -235.24124 -235.24124 -3.5650867 -3.0368244 -2.9775154 -4.6809203 -235.24124 0 2783500 -235.24125 -235.24125 -1.5719536 -3.1703981 -3.4815119 1.9360491 -235.24125 0 2783600 -235.24126 -235.24126 2.5394532 3.3247357 3.4936584 0.79996544 -235.24126 0 2783700 -235.24127 -235.24127 -3.0131969 -2.4453529 -2.3730166 -4.2212212 -235.24127 0 2783800 -235.24128 -235.24128 -1.4355158 -2.8172666 -3.0868979 1.5976169 -235.24128 0 2783900 -235.24139 -235.24139 -3.4342391 -1.7295426 -1.4460438 -7.127131 -235.24139 0 2784000 -235.24143 -235.24143 5.2296661 5.4409379 7.2444699 3.0035904 -235.24143 0 2784100 -235.24144 -235.24144 -0.97785848 0.96898219 -1.9223578 -1.9801998 -235.24144 0 2784200 -235.24144 -235.24144 -0.24814339 -0.28036584 -0.30994389 -0.15412045 -235.24144 0 2784300 -235.24144 -235.24144 -0.028859589 0.098409084 0.84055219 -1.02554 -235.24144 0 2784400 -235.24144 -235.24144 -0.012651296 -0.00052437787 -0.018717678 -0.018711832 -235.24144 0 2784500 -235.24144 -235.24144 -0.0055199071 -0.0077549423 0.0056276222 -0.014432401 -235.24144 0 2784600 -235.24144 -235.24144 -3.6848757e-05 -0.00010987875 7.9091557e-05 -7.9759078e-05 -235.24144 0 2784689 -235.24144 -235.24144 9.6327631e-09 -1.6805366e-07 1.1759072e-07 7.9361227e-08 -235.24144 0 Loop time of 1.25606 on 1 procs for 2280 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.236026685 -235.241441697 -235.241441697 Force two-norm initial, final = 1.07426 4.97586e-10 Force max component initial, final = 0.955337 3.60626e-10 Final line search alpha, max atom move = 1 3.60626e-10 Iterations, force evaluations = 2280 4560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53543 | 0.53543 | 0.53543 | 0.0 | 42.63 Neigh | 0.51764 | 0.51764 | 0.51764 | 0.0 | 41.21 Comm | 0.082081 | 0.082081 | 0.082081 | 0.0 | 6.53 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.03 Modify | 0.0019252 | 0.0019252 | 0.0019252 | 0.0 | 0.15 Other | | 0.1186 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 2552 Dangerous builds = 2260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2784689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2784689 -235.20698 -235.20698 253.76235 135.12919 183.74917 442.40868 -235.20698 0 2784700 -235.21084 -235.21084 -26.387263 -51.755843 -10.164574 -17.241372 -235.21084 0 2784800 -235.21119 -235.21119 -7.4696876 -2.353708 -2.3293473 -17.726007 -235.21119 0 2784900 -235.21131 -235.21131 7.6017335 3.8928836 3.8721897 15.040127 -235.21131 0 2785000 -235.21138 -235.21138 -10.318777 -12.732423 -12.836358 -5.3875496 -235.21138 0 2785100 -235.21146 -235.21146 -4.2904774 -1.3670973 -1.3499502 -10.154385 -235.21146 0 2785200 -235.21149 -235.21149 4.7715972 2.5450706 2.5336949 9.2360261 -235.21149 0 2785300 -235.21153 -235.21153 -6.7954345 -8.3847446 -8.4546389 -3.54692 -235.21153 0 2785400 -235.21156 -235.21156 -2.2659517 -1.0864295 -1.083217 -4.6282087 -235.21156 0 2785500 -235.21183 -235.21183 -0.2931623 -0.27849817 -0.28007556 -0.32091319 -235.21183 0 2785600 -235.21184 -235.21184 -0.19469347 -0.71578579 -0.029406206 0.16111159 -235.21184 0 2785700 -235.21184 -235.21184 -0.33428999 -0.42858126 -0.068909997 -0.5053787 -235.21184 0 2785800 -235.21184 -235.21184 0.84422947 1.247846 0.33466928 0.95017312 -235.21184 0 2785900 -235.21184 -235.21184 -0.038149986 -0.11260179 0.0023208095 -0.0041689821 -235.21184 0 2786000 -235.21184 -235.21184 -0.0031617078 -0.015230383 0.0058725206 -0.00012726071 -235.21184 0 2786100 -235.21184 -235.21184 -0.00031355342 0.0016091684 0.00024223259 -0.0027920613 -235.21184 0 2786200 -235.21184 -235.21184 0.0013985432 0.0009760874 -6.0115404e-05 0.0032796578 -235.21184 0 2786300 -235.21184 -235.21184 2.1543828e-05 -0.00011101166 0.00012594936 4.9693777e-05 -235.21184 0 2786400 -235.21184 -235.21184 -2.3798097e-06 -2.3986673e-06 -7.5441712e-06 2.8034093e-06 -235.21184 0 2786500 -235.21184 -235.21184 -1.75182e-06 -1.6655073e-06 -1.9864246e-06 -1.6035281e-06 -235.21184 0 2786532 -235.21184 -235.21184 -1.8484294e-09 1.0073377e-08 -6.9545522e-09 -8.6641132e-09 -235.21184 0 Loop time of 0.825819 on 1 procs for 1843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206980405 -235.211839282 -235.211839282 Force two-norm initial, final = 1.07772 3.32584e-11 Force max component initial, final = 0.949042 2.16236e-11 Final line search alpha, max atom move = 1 2.16236e-11 Iterations, force evaluations = 1843 3686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42839 | 0.42839 | 0.42839 | 0.0 | 51.87 Neigh | 0.24922 | 0.24922 | 0.24922 | 0.0 | 30.18 Comm | 0.051016 | 0.051016 | 0.051016 | 0.0 | 6.18 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.04 Modify | 0.0015693 | 0.0015693 | 0.0015693 | 0.0 | 0.19 Other | | 0.09527 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1308 Dangerous builds = 1158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2786532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2786532 -235.18754 -235.18754 325.98932 216.56602 226.63735 534.76459 -235.18754 0 2786600 -235.19395 -235.19395 9.9907517 16.06735 16.031027 -2.1261217 -235.19395 0 2786700 -235.19421 -235.19421 -16.952378 -15.210651 -15.350327 -20.296155 -235.19421 0 2786800 -235.19438 -235.19438 -5.9060429 -12.476933 -12.431538 7.1903416 -235.19438 0 2786900 -235.19455 -235.19455 -6.7126191 -2.0601335 -2.1623909 -15.915333 -235.19455 0 2787000 -235.19462 -235.19462 6.1463806 3.2587367 3.3189101 11.861495 -235.19462 0 2787100 -235.19467 -235.19467 -8.6181127 -10.667702 -10.711525 -4.4751111 -235.19467 0 2787200 -235.19471 -235.19471 -3.9741288 -1.2875373 -1.3370279 -9.2978211 -235.19471 0 2787300 -235.19474 -235.19474 4.5669597 2.4090009 2.4518567 8.8400216 -235.19474 0 2787400 -235.19477 -235.19477 -6.646155 -8.2285742 -8.2622789 -3.4476118 -235.19477 0 2787500 -235.1948 -235.1948 -3.1771678 -1.0291309 -1.0706454 -7.431727 -235.1948 0 2787600 -235.19482 -235.19482 3.7971605 2.1666542 2.2042292 7.0205981 -235.19482 0 2787700 -235.19484 -235.19484 -5.3354618 -6.5620242 -6.5882845 -2.8560767 -235.19484 0 2787800 -235.19486 -235.19486 -2.4248864 -0.60619459 -0.63989527 -6.0285694 -235.19486 0 2787900 -235.19487 -235.19487 3.1917762 1.7432898 1.7754945 6.0565442 -235.19487 0 2788000 -235.19489 -235.19489 -4.4626539 -5.4995666 -5.5219062 -2.3664888 -235.19489 0 2788100 -235.1949 -235.1949 -1.8457398 -0.2913278 -0.31765721 -4.9282343 -235.1949 0 2788200 -235.19491 -235.19491 2.8453882 1.5514249 1.5798219 5.4049179 -235.19491 0 2788300 -235.19492 -235.19492 -3.7352644 -4.6673684 -4.6859394 -1.8524855 -235.19492 0 2788400 -235.19493 -235.19493 -1.4526179 -0.067684713 -0.089196273 -4.2009726 -235.19493 0 2788500 -235.19494 -235.19494 2.7997255 1.6819009 1.7084533 5.0088222 -235.19494 0 2788600 -235.19495 -235.19495 -3.0613632 -3.9216182 -3.9364033 -1.3260681 -235.19495 0 2788700 -235.19496 -235.19496 -1.1109758 0.19870226 0.18065302 -3.7122826 -235.19496 0 2788800 -235.19497 -235.19497 2.5849811 1.5331168 1.5576178 4.6642088 -235.19497 0 2788900 -235.19497 -235.19497 -2.5133659 -3.2704148 -3.2824166 -0.98726629 -235.19497 0 2789000 -235.19498 -235.19498 -0.80631386 0.47881493 0.46346765 -3.3612242 -235.19498 0 2789100 -235.19514 -235.19514 -0.88103986 -1.2055624 0.018809256 -1.4563665 -235.19514 0 2789200 -235.19514 -235.19514 4.3784794 2.8704077 7.2086843 3.0563462 -235.19514 0 2789300 -235.19515 -235.19515 -0.043566535 -0.26099786 0.081223272 0.049074979 -235.19515 0 2789400 -235.19515 -235.19515 -0.0098075943 -0.011647701 -0.011684459 -0.0060906228 -235.19515 0 2789500 -235.19515 -235.19515 -0.14971658 -0.080747968 -0.13361031 -0.23479147 -235.19515 0 2789600 -235.19515 -235.19515 -0.051467059 -0.064194372 -0.063225527 -0.026981277 -235.19515 0 2789700 -235.19515 -235.19515 -0.12862125 -0.10985518 -0.1705806 -0.10542799 -235.19515 0 2789800 -235.19515 -235.19515 0.0057283368 0.0019113368 0.010761831 0.0045118427 -235.19515 0 2789900 -235.19515 -235.19515 0.016311785 0.007604154 0.018352196 0.022979007 -235.19515 0 2790000 -235.19515 -235.19515 0.012798985 0.025162654 -0.0017348101 0.014969112 -235.19515 0 2790100 -235.19515 -235.19515 -0.0085109647 0.0056839872 -0.01128913 -0.019927751 -235.19515 0 2790200 -235.19515 -235.19515 0.0010251036 -0.0012746519 -0.003794867 0.0081448298 -235.19515 0 2790300 -235.19515 -235.19515 -4.8569511e-06 -7.0953447e-05 0.00024321197 -0.00018682938 -235.19515 0 2790400 -235.19515 -235.19515 2.3374438e-05 2.6726336e-05 2.7574218e-05 1.5822759e-05 -235.19515 0 2790500 -235.19515 -235.19515 1.907543e-06 -9.3133203e-07 1.0243308e-06 5.6296301e-06 -235.19515 0 2790600 -235.19515 -235.19515 6.7081899e-07 1.008665e-06 9.0966334e-07 9.4128633e-08 -235.19515 0 2790605 -235.19515 -235.19515 -1.053454e-07 -5.1376588e-07 -6.4822091e-07 8.4595058e-07 -235.19515 0 Loop time of 2.22965 on 1 procs for 4073 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.187543727 -235.195147898 -235.195147898 Force two-norm initial, final = 1.34238 3.31138e-09 Force max component initial, final = 1.14764 1.81514e-09 Final line search alpha, max atom move = 1 1.81514e-09 Iterations, force evaluations = 4073 8144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97398 | 0.97398 | 0.97398 | 0.0 | 43.68 Neigh | 0.88486 | 0.88486 | 0.88486 | 0.0 | 39.69 Comm | 0.14829 | 0.14829 | 0.14829 | 0.0 | 6.65 Output | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.03 Modify | 0.0035386 | 0.0035386 | 0.0035386 | 0.0 | 0.16 Other | | 0.2183 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 4269 Dangerous builds = 3847 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2790605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2790605 -235.18935 -235.18935 322.66655 241.12868 234.52379 492.34718 -235.18935 0 2790700 -235.19387 -235.19387 7.1512398 3.7117541 3.4678458 14.27412 -235.19387 0 2790800 -235.19392 -235.19392 -8.2516542 -10.181184 -10.359684 -4.214095 -235.19392 0 2790900 -235.19396 -235.19396 -3.3750535 -1.140719 -0.98153955 -8.0029019 -235.19396 0 2791000 -235.19407 -235.19407 -3.9002683 -3.3495064 -3.3205036 -5.030795 -235.19407 0 2791100 -235.19408 -235.19408 -1.5637791 -3.2974335 -3.4361654 2.0422615 -235.19408 0 2791200 -235.19409 -235.19409 2.6815413 3.4845569 3.5552111 1.0048561 -235.19409 0 2791300 -235.1941 -235.1941 -2.9923572 -2.3957408 -2.3605054 -4.2208255 -235.1941 0 2791400 -235.19424 -235.19424 3.9898433 4.9665238 5.0550296 1.9479765 -235.19424 0 2791500 -235.19426 -235.19426 -0.09972056 -0.10798913 -0.15330137 -0.037871187 -235.19426 0 2791600 -235.19426 -235.19426 0.31361107 0.2738485 0.29789081 0.36909391 -235.19426 0 2791700 -235.19426 -235.19426 0.02401838 0.035771222 0.023235482 0.013048436 -235.19426 0 2791800 -235.19426 -235.19426 0.015227873 0.0032602384 0.020719898 0.021703483 -235.19426 0 2791900 -235.19426 -235.19426 0.026462431 -0.00053545921 0.028587442 0.051335311 -235.19426 0 2792000 -235.19426 -235.19426 0.0086365462 0.011876674 0.0090466406 0.0049863245 -235.19426 0 2792100 -235.19426 -235.19426 -0.0023888721 -0.0014329186 -0.0024751066 -0.0032585912 -235.19426 0 2792122 -235.19426 -235.19426 -0.0087179045 -0.016935571 -0.0037587867 -0.0054593558 -235.19426 0 Loop time of 0.751818 on 1 procs for 1517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.189351532 -235.194260101 -235.194260101 Force two-norm initial, final = 1.28948 4.04877e-05 Force max component initial, final = 1.05716 3.6379e-05 Final line search alpha, max atom move = 1 3.6379e-05 Iterations, force evaluations = 1517 3033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34526 | 0.34526 | 0.34526 | 0.0 | 45.92 Neigh | 0.27916 | 0.27916 | 0.27916 | 0.0 | 37.13 Comm | 0.048663 | 0.048663 | 0.048663 | 0.0 | 6.47 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.03 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.17 Other | | 0.0772 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1300 Dangerous builds = 1148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2792122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2792122 -235.19495 -235.19495 255.70952 196.24185 212.94578 357.94093 -235.19495 0 2792200 -235.19669 -235.19669 6.3125806 3.3668656 3.282368 12.288508 -235.19669 0 2792300 -235.19673 -235.19673 -6.1304988 -7.5919655 -7.6425434 -3.1569876 -235.19673 0 2792400 -235.19674 -235.19674 -2.180048 -0.49820503 -0.45063346 -5.5913054 -235.19674 0 2792500 -235.19676 -235.19676 3.0007024 1.7126996 1.6772686 5.6121391 -235.19676 0 2792600 -235.19677 -235.19677 -3.514904 -4.4393969 -4.4706654 -1.6346495 -235.19677 0 2792700 -235.19678 -235.19678 -1.1998617 0.13056699 0.16858244 -3.8987344 -235.19678 0 2792800 -235.19678 -235.19678 2.557772 1.5137135 1.4853447 4.674258 -235.19678 0 2792900 -235.19687 -235.19687 -4.3801738 -3.7668787 -3.7536997 -5.6199431 -235.19687 0 2793000 -235.19689 -235.19689 -2.3273974 0.12730122 -3.0945984 -4.0148949 -235.19689 0 2793100 -235.19689 -235.19689 0.63260907 0.47023991 1.3727551 0.054832224 -235.19689 0 2793200 -235.19689 -235.19689 -0.041058605 -0.032228034 -0.035055699 -0.055892083 -235.19689 0 2793279 -235.19689 -235.19689 0.013955876 0.017231858 0.015292597 0.0093431748 -235.19689 0 Loop time of 0.650453 on 1 procs for 1157 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 = -235.194950964 -235.196889928 -235.196889928 Force two-norm initial, final = 0.993283 5.64006e-05 Force max component initial, final = 0.768899 3.70292e-05 Final line search alpha, max atom move = 1 3.70292e-05 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26968 | 0.26968 | 0.26968 | 0.0 | 41.46 Neigh | 0.27658 | 0.27658 | 0.27658 | 0.0 | 42.52 Comm | 0.042909 | 0.042909 | 0.042909 | 0.0 | 6.60 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.15 Other | | 0.06014 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1332 Dangerous builds = 1195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2793279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2793279 -235.19834 -235.19834 235.00955 186.83412 196.34035 321.85417 -235.19834 0 2793300 -235.19959 -235.19959 -6.9238916 -5.6139682 -4.5779554 -10.579751 -235.19959 0 2793400 -235.19972 -235.19972 -1.7108089 -3.6145496 -3.6200389 2.1021617 -235.19972 0 2793500 -235.19973 -235.19973 2.8139845 3.5904164 3.592102 1.2594351 -235.19973 0 2793600 -235.19973 -235.19973 -2.8382301 -2.1112525 -2.1076237 -4.2958141 -235.19973 0 2793700 -235.1998 -235.1998 -0.55517691 0.34779463 0.055331426 -2.0686568 -235.1998 0 2793800 -235.19982 -235.19982 -0.052798473 0.11650622 -0.51463948 0.23973784 -235.19982 0 2793900 -235.19982 -235.19982 -0.24394033 -0.33474017 -0.29401397 -0.10306685 -235.19982 0 2794000 -235.19982 -235.19982 0.041059648 0.041264546 0.0089855066 0.072928891 -235.19982 0 2794100 -235.19982 -235.19982 -0.00021798833 -0.00013605155 -0.0010457039 0.00052779041 -235.19982 0 2794200 -235.19982 -235.19982 0.0024124017 0.004203116 0.0015629708 0.0014711183 -235.19982 0 2794281 -235.19982 -235.19982 -0.0044866412 -0.004576673 -0.0046936595 -0.0041895911 -235.19982 0 Loop time of 0.414456 on 1 procs for 1002 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198342108 -235.199822517 -235.199822517 Force two-norm initial, final = 0.907827 1.73985e-05 Force max component initial, final = 0.691611 1.0088e-05 Final line search alpha, max atom move = 1 1.0088e-05 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21456 | 0.21456 | 0.21456 | 0.0 | 51.77 Neigh | 0.12722 | 0.12722 | 0.12722 | 0.0 | 30.70 Comm | 0.025569 | 0.025569 | 0.025569 | 0.0 | 6.17 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.04 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.19 Other | | 0.04617 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 660 Dangerous builds = 554 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2794281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2794281 -235.20148 -235.20148 195.03851 159.94673 161.56334 263.60546 -235.20148 0 2794300 -235.20226 -235.20226 11.391419 10.974861 15.694858 7.5045379 -235.20226 0 2794400 -235.20231 -235.20231 -6.7481817 -6.030364 -6.028647 -8.1855342 -235.20231 0 2794500 -235.20234 -235.20234 -2.0809207 -4.5764421 -4.565037 2.8987171 -235.20234 0 2794600 -235.20235 -235.20235 2.5089505 3.6913846 3.6851157 0.15035115 -235.20235 0 2794700 -235.20243 -235.20243 0.67179116 -1.0159129 -0.58938756 3.620674 -235.20243 0 2794800 -235.20244 -235.20244 -0.39624475 -1.6475622 1.2050982 -0.74627019 -235.20244 0 2794900 -235.20245 -235.20245 0.23338914 -0.012482926 0.46410284 0.24854752 -235.20245 0 2795000 -235.20245 -235.20245 -0.62043859 -0.42241157 -0.73806575 -0.70083846 -235.20245 0 2795100 -235.20245 -235.20245 -0.00081368179 -0.002968279 -0.0030689668 0.0035962004 -235.20245 0 2795200 -235.20245 -235.20245 -0.010488302 -0.013813619 -0.0058355102 -0.011815778 -235.20245 0 2795300 -235.20245 -235.20245 -0.006741632 0.0046898118 -0.02122966 -0.0036850472 -235.20245 0 2795400 -235.20245 -235.20245 0.0013115726 0.00038716591 0.0037167812 -0.00016922929 -235.20245 0 2795500 -235.20245 -235.20245 0.0008211494 0.00049165096 0.00071224571 0.0012595515 -235.20245 0 2795596 -235.20245 -235.20245 0.0028993691 0.001692865 0.003383354 0.0036218882 -235.20245 0 Loop time of 0.594018 on 1 procs for 1315 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201481003 -235.202448365 -235.202448365 Force two-norm initial, final = 0.751207 1.13241e-05 Force max component initial, final = 0.566615 7.78606e-06 Final line search alpha, max atom move = 1 7.78606e-06 Iterations, force evaluations = 1315 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32436 | 0.32436 | 0.32436 | 0.0 | 54.60 Neigh | 0.15963 | 0.15963 | 0.15963 | 0.0 | 26.87 Comm | 0.035717 | 0.035717 | 0.035717 | 0.0 | 6.01 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.04 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.20 Other | | 0.07291 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 748 Dangerous builds = 690 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2795596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2795596 -235.20377 -235.20377 129.74831 106.87604 107.79128 174.57761 -235.20377 0 2795600 -235.20386 -235.20386 -55.09982 -72.744853 -72.809723 -19.744884 -235.20386 0 2795700 -235.20418 -235.20418 -0.82610583 -0.84495687 -0.84514923 -0.7882114 -235.20418 0 2795800 -235.20418 -235.20418 0.36213363 0.67011567 0.3240381 0.092247117 -235.20418 0 2795900 -235.20418 -235.20418 0.028647255 0.036619741 0.026332922 0.022989102 -235.20418 0 2796000 -235.20418 -235.20418 0.0033481771 0.0019567265 -0.0030507022 0.011138507 -235.20418 0 2796100 -235.20418 -235.20418 0.014166541 0.015435283 0.017560372 0.0095039673 -235.20418 0 2796200 -235.20418 -235.20418 0.022286877 0.018903269 0.019177684 0.028779678 -235.20418 0 2796300 -235.20418 -235.20418 0.20224308 0.13196039 0.27980815 0.19496069 -235.20418 0 2796400 -235.20418 -235.20418 0.0043622031 0.011680528 0.019327246 -0.017921164 -235.20418 0 2796500 -235.20418 -235.20418 0.00034699421 0.00030541472 -0.00010892988 0.00084449779 -235.20418 0 2796600 -235.20418 -235.20418 0.0038527139 0.00049444723 0.0076216262 0.0034420684 -235.20418 0 2796700 -235.20418 -235.20418 -0.00094871351 -0.0023993483 -0.0028353496 0.0023885574 -235.20418 0 2796800 -235.20418 -235.20418 2.0819486e-06 4.2265807e-05 -2.2367906e-05 -1.3652056e-05 -235.20418 0 2796900 -235.20418 -235.20418 1.6046353e-08 1.094235e-07 -1.2937186e-07 6.8087413e-08 -235.20418 0 2797000 -235.20418 -235.20418 8.1568183e-08 3.0054736e-08 1.1925119e-07 9.5398622e-08 -235.20418 0 2797009 -235.20418 -235.20418 1.1471042e-09 4.8336206e-10 1.1931954e-09 1.7647552e-09 -235.20418 0 Loop time of 0.532091 on 1 procs for 1413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203773971 -235.204184797 -235.204184797 Force two-norm initial, final = 0.499309 2.00575e-11 Force max component initial, final = 0.375344 7.55166e-12 Final line search alpha, max atom move = 1 7.55166e-12 Iterations, force evaluations = 1413 2825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37725 | 0.37725 | 0.37725 | 0.0 | 70.90 Neigh | 0.040065 | 0.040065 | 0.040065 | 0.0 | 7.53 Comm | 0.027438 | 0.027438 | 0.027438 | 0.0 | 5.16 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.05 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.27 Other | | 0.08561 | | | 16.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 148 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2797009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2797009 -235.20484 -235.20484 54.628492 44.239564 46.236463 73.40945 -235.20484 0 2797100 -235.2049 -235.2049 -0.093091073 -0.37918667 0.16459346 -0.064680009 -235.2049 0 2797200 -235.2049 -235.2049 0.30101513 0.7405414 0.88928224 -0.72677824 -235.2049 0 2797300 -235.2049 -235.2049 -0.056088265 -0.020492659 -0.01884705 -0.12892509 -235.2049 0 2797400 -235.2049 -235.2049 0.0314475 0.030015191 0.03362957 0.03069774 -235.2049 0 2797500 -235.2049 -235.2049 0.010390177 0.0096383972 0.01010964 0.011422493 -235.2049 0 2797600 -235.2049 -235.2049 0.0064928099 0.007252138 0.0059124563 0.0063138353 -235.2049 0 2797700 -235.2049 -235.2049 0.0039432139 0.005259197 0.0035484387 0.0030220058 -235.2049 0 2797800 -235.2049 -235.2049 -6.1618123e-06 3.742693e-06 0.00012741684 -0.00014964497 -235.2049 0 2797900 -235.2049 -235.2049 -2.0432388e-07 -2.6058797e-07 -4.1096969e-07 5.8586022e-08 -235.2049 0 2798000 -235.2049 -235.2049 4.4278534e-09 -1.1022319e-09 1.5257815e-08 -8.7202302e-10 -235.2049 0 2798025 -235.2049 -235.2049 -9.6544581e-10 -1.0984559e-09 1.6438166e-10 -1.9622632e-09 -235.2049 0 Loop time of 0.342728 on 1 procs for 1016 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 = -235.204836037 -235.204904539 -235.204904539 Force two-norm initial, final = 0.210159 7.80684e-12 Force max component initial, final = 0.157857 4.2197e-12 Final line search alpha, max atom move = 1 4.2197e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25391 | 0.25391 | 0.25391 | 0.0 | 74.09 Neigh | 0.013782 | 0.013782 | 0.013782 | 0.0 | 4.02 Comm | 0.017352 | 0.017352 | 0.017352 | 0.0 | 5.06 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.06 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.28 Other | | 0.05652 | | | 16.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 68 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2798025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2798025 -235.20473 -235.20473 -13.615203 -10.774797 -11.727946 -18.342867 -235.20473 0 2798100 -235.20473 -235.20473 0.11554881 0.27656616 0.073927896 -0.0038476449 -235.20473 0 2798200 -235.20473 -235.20473 0.11326206 0.11409789 0.21911917 0.0065691145 -235.20473 0 2798300 -235.20473 -235.20473 0.077986564 0.085932267 0.15421218 -0.0061847567 -235.20473 0 2798400 -235.20473 -235.20473 0.22653388 0.12889001 -0.025918559 0.57663019 -235.20473 0 2798500 -235.20473 -235.20473 0.038076393 0.011198724 0.064170634 0.038859821 -235.20473 0 2798600 -235.20473 -235.20473 0.013699179 0.037100222 0.004762763 -0.00076544814 -235.20473 0 2798700 -235.20473 -235.20473 0.02369625 0.00036497429 0.041171269 0.029552506 -235.20473 0 2798800 -235.20473 -235.20473 0.0096116258 0.013218105 0.005607501 0.010009271 -235.20473 0 2798900 -235.20473 -235.20473 0.00055360115 -0.00027386195 0.0026441518 -0.00070948641 -235.20473 0 2799000 -235.20473 -235.20473 0.0019962999 0.0031051113 0.0016033212 0.0012804673 -235.20473 0 2799100 -235.20473 -235.20473 8.8851709e-05 5.6148192e-05 0.00010528829 0.00010511865 -235.20473 0 2799165 -235.20473 -235.20473 -1.2657059e-05 -9.9387505e-06 -1.6028918e-05 -1.2003508e-05 -235.20473 0 Loop time of 0.322836 on 1 procs for 1140 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204725382 -235.204729504 -235.204729504 Force two-norm initial, final = 0.0524117 5.28873e-08 Force max component initial, final = 0.0394464 3.44699e-08 Final line search alpha, max atom move = 1 3.44699e-08 Iterations, force evaluations = 1140 2279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24821 | 0.24821 | 0.24821 | 0.0 | 76.88 Neigh | 0.0024307 | 0.0024307 | 0.0024307 | 0.0 | 0.75 Comm | 0.015814 | 0.015814 | 0.015814 | 0.0 | 4.90 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.06 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.29 Other | | 0.05525 | | | 17.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2799165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2799165 -235.20338 -235.20338 -88.582834 -73.259277 -74.662901 -117.82632 -235.20338 0 2799200 -235.20346 -235.20346 11.623199 9.5370649 9.5425139 15.790019 -235.20346 0 2799300 -235.20352 -235.20352 -7.8678581 -9.7095375 -9.6906891 -4.2033477 -235.20352 0 2799400 -235.20355 -235.20355 -7.7386214 -7.6295224 -7.6510392 -7.9353025 -235.20355 0 2799500 -235.20356 -235.20356 -0.49619271 -0.47013472 -0.50323625 -0.51520718 -235.20356 0 2799600 -235.20356 -235.20356 -0.010834469 -0.0056582294 -0.0086584324 -0.018186746 -235.20356 0 2799700 -235.20356 -235.20356 -0.065654534 -0.12331259 -0.048770137 -0.024880877 -235.20356 0 2799800 -235.20356 -235.20356 -0.010711912 -0.010506858 -0.015581928 -0.0060469492 -235.20356 0 2799900 -235.20356 -235.20356 -0.029514989 -0.037267139 -0.029618341 -0.021659489 -235.20356 0 2799930 -235.20356 -235.20356 0.0095344878 0.0076150755 0.0088890946 0.012099293 -235.20356 0 Loop time of 0.323671 on 1 procs for 765 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 = -235.203382311 -235.203561727 -235.203561727 Force two-norm initial, final = 0.340023 4.24122e-05 Force max component initial, final = 0.253382 2.60178e-05 Final line search alpha, max atom move = 1 2.60178e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18128 | 0.18128 | 0.18128 | 0.0 | 56.01 Neigh | 0.081688 | 0.081688 | 0.081688 | 0.0 | 25.24 Comm | 0.01952 | 0.01952 | 0.01952 | 0.0 | 6.03 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.05 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.21 Other | | 0.04034 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 421 Dangerous builds = 393 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2799930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2799930 -235.2008 -235.2008 -162.90158 -136.69179 -136.17956 -215.83339 -235.2008 0 2800000 -235.20119 -235.20119 -4.6278907 -13.158963 -13.163386 12.438677 -235.20119 0 2800100 -235.2013 -235.2013 2.6070474 5.0943612 5.0913163 -2.3645351 -235.2013 0 2800200 -235.20134 -235.20134 -4.0471817 -3.1981728 -3.1943612 -5.749011 -235.20134 0 2800300 -235.20137 -235.20137 -0.6318574 -3.1539129 -3.1558949 4.4142356 -235.20137 0 2800400 -235.20142 -235.20142 -0.25254236 -0.1546077 -0.11794542 -0.48507396 -235.20142 0 2800500 -235.20142 -235.20142 -1.5530539 -2.2560858 -0.86189351 -1.5411824 -235.20142 0 2800600 -235.20142 -235.20142 0.0018434583 0.014766891 0.02732916 -0.036565676 -235.20142 0 2800700 -235.20142 -235.20142 0.027036377 0.041250882 0.017573754 0.022284495 -235.20142 0 2800800 -235.20142 -235.20142 0.003479301 0.0053471 0.0058667951 -0.00077599211 -235.20142 0 2800900 -235.20142 -235.20142 -0.011824079 -0.0044664803 -0.020851358 -0.0101544 -235.20142 0 2801000 -235.20142 -235.20142 -0.020734155 -0.03224851 -0.015967975 -0.01398598 -235.20142 0 2801100 -235.20142 -235.20142 -3.8209964e-06 -2.0332316e-05 2.7222435e-05 -1.8353108e-05 -235.20142 0 2801200 -235.20142 -235.20142 1.7257027e-05 2.0542847e-05 1.2865772e-05 1.8362461e-05 -235.20142 0 2801210 -235.20142 -235.20142 -9.8674487e-08 8.810356e-07 -1.6968537e-06 5.1979468e-07 -235.20142 0 Loop time of 0.52648 on 1 procs for 1280 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 = -235.200799373 -235.201424736 -235.201424736 Force two-norm initial, final = 0.624754 4.78834e-09 Force max component initial, final = 0.464093 3.64809e-09 Final line search alpha, max atom move = 1 3.64809e-09 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27336 | 0.27336 | 0.27336 | 0.0 | 51.92 Neigh | 0.15857 | 0.15857 | 0.15857 | 0.0 | 30.12 Comm | 0.03239 | 0.03239 | 0.03239 | 0.0 | 6.15 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.04 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.20 Other | | 0.06088 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 788 Dangerous builds = 755 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2801210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2801210 -235.19742 -235.19742 -216.77649 -178.51024 -184.26526 -287.55397 -235.19742 0 2801300 -235.1982 -235.1982 -14.881155 -13.442898 -13.428162 -17.772405 -235.1982 0 2801400 -235.19836 -235.19836 -3.066757 -8.4625197 -8.5332167 7.7954653 -235.19836 0 2801500 -235.19842 -235.19842 2.1934676 4.2577948 4.2858129 -1.9632049 -235.19842 0 2801600 -235.19845 -235.19845 -4.7939153 -4.1364559 -4.1285168 -6.1167732 -235.19845 0 2801700 -235.19846 -235.19846 -1.8363669 -3.9354255 -3.9640512 2.390376 -235.19846 0 2801800 -235.19848 -235.19848 2.541747 3.5173241 3.5310873 0.57682954 -235.19848 0 2801900 -235.19848 -235.19848 -2.9875584 -2.3849582 -2.3773155 -4.2004015 -235.19848 0 2802000 -235.19856 -235.19856 -0.53242444 -0.10594651 -0.097681798 -1.393645 -235.19856 0 2802100 -235.19857 -235.19857 -0.39502421 -0.74495968 -0.053010575 -0.38710238 -235.19857 0 2802200 -235.19857 -235.19857 0.022443064 -0.038938392 0.043268827 0.062998755 -235.19857 0 2802300 -235.19857 -235.19857 -0.028722311 -0.036196229 -0.02137042 -0.028600284 -235.19857 0 2802400 -235.19857 -235.19857 -0.013375576 -0.014576017 -0.0088693161 -0.016681396 -235.19857 0 2802500 -235.19857 -235.19857 -0.0029060535 -0.012336651 0.0014313043 0.002187186 -235.19857 0 2802511 -235.19857 -235.19857 0.0030573332 0.00037788089 -0.0038488983 0.012643017 -235.19857 0 Loop time of 0.685646 on 1 procs for 1301 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 = -235.197420352 -235.1985687 -235.1985687 Force two-norm initial, final = 0.831354 3.04813e-05 Force max component initial, final = 0.618185 2.71768e-05 Final line search alpha, max atom move = 1 2.71768e-05 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29351 | 0.29351 | 0.29351 | 0.0 | 42.81 Neigh | 0.27978 | 0.27978 | 0.27978 | 0.0 | 40.81 Comm | 0.045139 | 0.045139 | 0.045139 | 0.0 | 6.58 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.03 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.15 Other | | 0.06599 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 1382 Dangerous builds = 1304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2802511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2802511 -235.19412 -235.19412 -243.12708 -193.76661 -208.53119 -327.08344 -235.19412 0 2802600 -235.1951 -235.1951 23.794219 18.71762 18.556962 34.108077 -235.1951 0 2802700 -235.19552 -235.19552 -1.3966736 -4.4439579 -4.5873066 4.8412438 -235.19552 0 2802800 -235.19555 -235.19555 2.8253265 4.5678784 4.6560616 -0.74796069 -235.19555 0 2802900 -235.19565 -235.19565 3.7873553 0.043048435 -0.16975948 11.488777 -235.19565 0 2803000 -235.19569 -235.19569 -4.0224499 -3.7337765 -0.85058795 -7.4829851 -235.19569 0 2803100 -235.1957 -235.1957 -0.12916265 -0.10925915 -0.018568152 -0.25966065 -235.1957 0 2803200 -235.1957 -235.1957 -0.0034210602 -0.018274233 -0.050949295 0.058960348 -235.1957 0 2803300 -235.1957 -235.1957 0.0023449024 0.0023517469 0.012121726 -0.0074387656 -235.1957 0 2803400 -235.1957 -235.1957 0.025735226 0.024050825 0.033858051 0.0192968 -235.1957 0 2803500 -235.1957 -235.1957 1.3407491e-05 0.00037669637 5.9804028e-05 -0.00039627793 -235.1957 0 2803524 -235.1957 -235.1957 0.0013065499 0.0013467085 0.0010068775 0.0015660636 -235.1957 0 Loop time of 0.488559 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194117592 -235.195698595 -235.195698595 Force two-norm initial, final = 0.935211 5.02379e-06 Force max component initial, final = 0.702973 3.36546e-06 Final line search alpha, max atom move = 1 3.36546e-06 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23478 | 0.23478 | 0.23478 | 0.0 | 48.05 Neigh | 0.16901 | 0.16901 | 0.16901 | 0.0 | 34.59 Comm | 0.030857 | 0.030857 | 0.030857 | 0.0 | 6.32 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.17 Other | | 0.0529 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 812 Dangerous builds = 762 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2803524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2803524 -235.19147 -235.19147 -250.00137 -190.02191 -215.28685 -344.69535 -235.19147 0 2803600 -235.19255 -235.19255 -5.6512832 -20.636383 -21.70264 25.385173 -235.19255 0 2803700 -235.19301 -235.19301 4.7075273 9.6712993 10.028409 -5.5771262 -235.19301 0 2803800 -235.19316 -235.19316 -7.9484761 -6.7908841 -6.7615799 -10.292964 -235.19316 0 2803900 -235.19324 -235.19324 -3.9617198 -7.4903744 -7.7008744 3.3060893 -235.19324 0 2804000 -235.19327 -235.19327 2.8971164 4.8383655 4.9656093 -1.1126257 -235.19327 0 2804100 -235.1933 -235.1933 -5.5787578 -4.9065922 -4.9001983 -6.9294831 -235.1933 0 2804200 -235.19332 -235.19332 -1.9792803 -4.2364858 -4.3648116 2.6634566 -235.19332 0 2804300 -235.19344 -235.19344 -0.76818302 0.70554695 0.77348531 -3.7835813 -235.19344 0 2804400 -235.19348 -235.19348 -0.15044106 -0.68856185 -0.3672219 0.60446056 -235.19348 0 2804500 -235.19349 -235.19349 -1.1119126 -1.3160447 -2.4068618 0.38716867 -235.19349 0 2804600 -235.19349 -235.19349 -0.067472388 -0.18900285 -0.0065659973 -0.0068483218 -235.19349 0 2804700 -235.19349 -235.19349 -0.061147205 -0.013160113 -0.042850954 -0.12743055 -235.19349 0 2804800 -235.19349 -235.19349 -0.046812284 -0.097318433 -0.087851037 0.044732617 -235.19349 0 2804900 -235.19349 -235.19349 -0.040521824 -0.10081541 -0.036311915 0.015561856 -235.19349 0 2805000 -235.19349 -235.19349 0.0052885198 0.0070113396 0.0028419958 0.0060122241 -235.19349 0 2805100 -235.19349 -235.19349 0.0015114469 0.00057723707 0.0018888927 0.002068211 -235.19349 0 2805156 -235.19349 -235.19349 -0.00014430178 0.00013807875 -0.00032087104 -0.00025011305 -235.19349 0 Loop time of 0.847412 on 1 procs for 1632 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 = -235.191471813 -235.193491928 -235.193491928 Force two-norm initial, final = 0.967497 9.24707e-07 Force max component initial, final = 0.74059 6.89217e-07 Final line search alpha, max atom move = 1 6.89217e-07 Iterations, force evaluations = 1632 3263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37589 | 0.37589 | 0.37589 | 0.0 | 44.36 Neigh | 0.32961 | 0.32961 | 0.32961 | 0.0 | 38.90 Comm | 0.055891 | 0.055891 | 0.055891 | 0.0 | 6.60 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.03 Modify | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.16 Other | | 0.08442 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1585 Dangerous builds = 1516 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2805156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2805156 -235.19428 -235.19428 -296.06154 -214.04744 -223.6899 -450.4473 -235.19428 0 2805200 -235.19934 -235.19934 -17.271302 -16.435885 -16.559433 -18.818589 -235.19934 0 2805300 -235.19957 -235.19957 -2.5041104 -6.9840382 -6.939275 6.4109821 -235.19957 0 2805400 -235.19962 -235.19962 2.157705 4.4594856 4.448823 -2.4351936 -235.19962 0 2805500 -235.19966 -235.19966 -4.8207694 -3.9772453 -4.0189487 -6.4661143 -235.19966 0 2805600 -235.19971 -235.19971 -6.9716973 -8.7828949 -8.8029146 -3.3292825 -235.19971 0 2805700 -235.19973 -235.19973 -3.4034388 -1.3418064 -1.3928594 -7.4756507 -235.19973 0 2805800 -235.1999 -235.1999 -4.9057816 -4.5108702 -4.5523091 -5.6541656 -235.1999 0 2805900 -235.20003 -235.20003 0.62857862 0.45895317 0.46757778 0.95920493 -235.20003 0 2806000 -235.20004 -235.20004 0.91983614 0.99068543 0.89607963 0.87274338 -235.20004 0 2806100 -235.20004 -235.20004 0.4184599 0.25493731 0.61112014 0.38932225 -235.20004 0 2806200 -235.20004 -235.20004 -0.005345877 -0.012830095 0.0072454269 -0.010452963 -235.20004 0 2806300 -235.20004 -235.20004 -0.0055479288 -0.0085358764 -0.012607661 0.0044997508 -235.20004 0 2806389 -235.20004 -235.20004 0.0015934757 -0.00070885914 -3.0462622e-06 0.0054923326 -235.20004 0 Loop time of 0.664605 on 1 procs for 1233 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194283325 -235.200044654 -235.200044654 Force two-norm initial, final = 1.18155 1.7621e-05 Force max component initial, final = 0.967461 1.17978e-05 Final line search alpha, max atom move = 1 1.17978e-05 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28786 | 0.28786 | 0.28786 | 0.0 | 43.31 Neigh | 0.2681 | 0.2681 | 0.2681 | 0.0 | 40.34 Comm | 0.043422 | 0.043422 | 0.043422 | 0.0 | 6.53 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.16 Other | | 0.06392 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1372 Dangerous builds = 1315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2806389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2806389 -235.21725 -235.21725 -280.05545 -172.72245 -205.3828 -462.0611 -235.21725 0 2806400 -235.21912 -235.21912 -88.949002 -95.872306 -96.483156 -74.491544 -235.21912 0 2806500 -235.22306 -235.22306 -7.9155055 -6.8824373 -6.8602141 -10.003865 -235.22306 0 2806600 -235.22312 -235.22312 -1.6517253 -5.338389 -5.6401632 6.0233762 -235.22312 0 2806700 -235.2234 -235.2234 -31.050462 -31.560783 -31.976945 -29.613657 -235.2234 0 2806800 -235.22353 -235.22353 -1.2097614 -0.27031578 -0.20416408 -3.1548045 -235.22353 0 2806900 -235.22355 -235.22355 1.8598952 1.5074321 0.30803622 3.7642173 -235.22355 0 2807000 -235.22356 -235.22356 -0.17349717 -0.60039091 0.52644347 -0.44654407 -235.22356 0 2807100 -235.22356 -235.22356 0.06040437 0.048029068 0.046897988 0.086286055 -235.22356 0 2807200 -235.22356 -235.22356 0.010125713 -0.0011054977 0.0133665 0.018116137 -235.22356 0 2807300 -235.22356 -235.22356 0.0081970278 0.0043765758 0.015801011 0.0044134964 -235.22356 0 2807400 -235.22356 -235.22356 0.0050178953 0.0044338231 0.0040443572 0.0065755056 -235.22356 0 2807500 -235.22356 -235.22356 0.014967255 0.020371889 0.0099548268 0.01457505 -235.22356 0 2807523 -235.22356 -235.22356 -0.0045548262 -0.0041016553 -0.0045689945 -0.004993829 -235.22356 0 Loop time of 0.523755 on 1 procs for 1134 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.217249659 -235.223557683 -235.223557683 Force two-norm initial, final = 1.15653 1.81305e-05 Force max component initial, final = 0.991906 1.07223e-05 Final line search alpha, max atom move = 1 1.07223e-05 Iterations, force evaluations = 1134 2267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26978 | 0.26978 | 0.26978 | 0.0 | 51.51 Neigh | 0.15898 | 0.15898 | 0.15898 | 0.0 | 30.35 Comm | 0.032673 | 0.032673 | 0.032673 | 0.0 | 6.24 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.04 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.19 Other | | 0.0611 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5864 Ave neighs/atom = 50.5517 Neighbor list builds = 769 Dangerous builds = 697 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2807523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2807523 -235.25152 -235.25152 -217.25249 -109.82846 -164.30296 -377.62606 -235.25152 0 2807600 -235.25376 -235.25376 31.001338 20.969322 18.830798 53.203895 -235.25376 0 2807700 -235.25446 -235.25446 -25.367037 -30.623348 -32.360205 -13.117558 -235.25446 0 2807800 -235.25473 -235.25473 -9.5033465 -4.0637564 -2.6391968 -21.807086 -235.25473 0 2807900 -235.25487 -235.25487 6.4671505 2.6534784 1.654134 15.093839 -235.25487 0 2808000 -235.25496 -235.25496 -10.413744 -12.593664 -13.336227 -5.31134 -235.25496 0 2808100 -235.25501 -235.25501 -4.5775385 -1.91882 -1.1948364 -10.618959 -235.25501 0 2808200 -235.25505 -235.25505 5.0288564 3.0035884 2.4821948 9.6007861 -235.25505 0 2808300 -235.2553 -235.2553 3.8499448 4.2655236 4.4322483 2.8520626 -235.2553 0 2808400 -235.25535 -235.25535 2.0257416 1.6442624 1.7711968 2.6617655 -235.25535 0 2808500 -235.25536 -235.25536 2.2659188 2.0745172 3.1324692 1.59077 -235.25536 0 2808600 -235.25537 -235.25537 -0.014093983 0.096378057 -0.19078769 0.052127686 -235.25537 0 2808700 -235.25537 -235.25537 -0.027382209 -0.011525372 -0.051072947 -0.019548308 -235.25537 0 2808800 -235.25537 -235.25537 -0.05332085 -0.081773737 -0.073073217 -0.0051155973 -235.25537 0 2808900 -235.25537 -235.25537 -0.029884582 0.001021547 -0.059218933 -0.031456358 -235.25537 0 2809000 -235.25537 -235.25537 -0.044466293 0.0023940393 -0.11913764 -0.016655274 -235.25537 0 2809100 -235.25537 -235.25537 -0.011411564 -0.0012332344 -0.013111378 -0.01989008 -235.25537 0 2809200 -235.25537 -235.25537 -0.018352304 -0.028237029 -0.0015961764 -0.025223708 -235.25537 0 2809300 -235.25537 -235.25537 -0.0024924581 -0.0010807268 -0.0015208044 -0.0048758432 -235.25537 0 2809400 -235.25537 -235.25537 -0.031729475 -0.060096516 -0.0078972093 -0.0271947 -235.25537 0 2809475 -235.25537 -235.25537 0.0041986827 0.00052398715 0.0026473141 0.0094247469 -235.25537 0 Loop time of 0.863903 on 1 procs for 1952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.251519619 -235.25537136 -235.25537136 Force two-norm initial, final = 0.922314 3.05085e-05 Force max component initial, final = 0.81025 2.02266e-05 Final line search alpha, max atom move = 1 2.02266e-05 Iterations, force evaluations = 1952 3903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43527 | 0.43527 | 0.43527 | 0.0 | 50.38 Neigh | 0.27456 | 0.27456 | 0.27456 | 0.0 | 31.78 Comm | 0.054699 | 0.054699 | 0.054699 | 0.0 | 6.33 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.04 Modify | 0.0016274 | 0.0016274 | 0.0016274 | 0.0 | 0.19 Other | | 0.09742 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1423 Dangerous builds = 1277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2809475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2809475 -235.2857 -235.2857 -226.86405 -112.523 -174.85184 -393.21732 -235.2857 0 2809500 -235.28753 -235.28753 -27.244577 -7.3235204 1.607811 -76.018021 -235.28753 0 2809600 -235.28933 -235.28933 26.80374 16.911816 11.757748 51.741657 -235.28933 0 2809700 -235.28998 -235.28998 -26.284013 -31.058569 -34.444995 -13.348474 -235.28998 0 2809800 -235.29027 -235.29027 -8.8728209 -4.3036511 -1.6108873 -20.703924 -235.29027 0 2809900 -235.29045 -235.29045 8.4269571 5.0057531 3.0063291 17.268789 -235.29045 0 2810000 -235.29054 -235.29054 -11.557515 -13.661235 -15.207748 -5.803563 -235.29054 0 2810100 -235.29061 -235.29061 -4.4738037 -2.1516975 -0.72519345 -10.54452 -235.29061 0 2810200 -235.29072 -235.29072 -21.887286 -33.612888 -41.593195 9.5442253 -235.29072 0 2810300 -235.29076 -235.29076 2.6542674 3.7761617 4.559371 -0.3727306 -235.29076 0 2810400 -235.29078 -235.29078 -5.2783692 -4.754246 -4.5018883 -6.5789734 -235.29078 0 2810500 -235.2908 -235.2908 -2.113063 -3.8470555 -5.0139587 2.5218253 -235.2908 0 2810600 -235.29082 -235.29082 2.2839252 3.2846685 3.982824 -0.41571706 -235.29082 0 2810700 -235.29083 -235.29083 -4.2991367 -3.8156835 -3.5723182 -5.5094084 -235.29083 0 2810800 -235.29085 -235.29085 -1.8393194 -3.3022913 -4.290775 2.0751082 -235.29085 0 2810900 -235.29086 -235.29086 2.2932044 3.0884803 3.6523386 0.13879422 -235.29086 0 2811000 -235.29087 -235.29087 -3.580944 -3.1343069 -2.9022131 -4.706312 -235.29087 0 2811100 -235.29088 -235.29088 -1.5786234 -2.8798303 -3.7598895 1.9038496 -235.29088 0 2811200 -235.29089 -235.29089 2.4178837 3.0680075 3.5388882 0.64675551 -235.29089 0 2811300 -235.2909 -235.2909 -3.006559 -2.5573592 -2.3132527 -4.1490651 -235.2909 0 2811400 -235.29091 -235.29091 -1.420175 -2.5760084 -3.3594515 1.6749349 -235.29091 0 2811500 -235.29091 -235.29091 2.6822863 3.2093919 3.6040857 1.2333814 -235.29091 0 2811600 -235.29092 -235.29092 -2.3548541 -1.697529 -1.3048054 -4.0622278 -235.29092 0 2811700 -235.29108 -235.29108 0.16751698 0.29354969 -0.065581254 0.27458251 -235.29108 0 2811800 -235.29108 -235.29108 0.58738277 0.55435552 0.62729171 0.58050107 -235.29108 0 2811900 -235.29109 -235.29109 1.2771272 2.2097182 1.0017885 0.61987488 -235.29109 0 2812000 -235.29109 -235.29109 -0.0017549515 0.0019023592 -0.0051110064 -0.0020562074 -235.29109 0 2812100 -235.29109 -235.29109 0.00201403 -0.0013029514 0.0019398106 0.0054052308 -235.29109 0 2812200 -235.29109 -235.29109 0.0026024903 -0.0069133464 0.013912659 0.00080815791 -235.29109 0 2812300 -235.29109 -235.29109 0.015155433 0.014312128 0.015580698 0.015573473 -235.29109 0 2812397 -235.29109 -235.29109 -3.034027e-06 1.1309709e-05 7.98635e-05 -0.00010027529 -235.29109 0 Loop time of 1.64538 on 1 procs for 2922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.285700083 -235.291085406 -235.291085406 Force two-norm initial, final = 0.963611 3.93278e-07 Force max component initial, final = 0.843382 2.15112e-07 Final line search alpha, max atom move = 1 2.15112e-07 Iterations, force evaluations = 2922 5844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68528 | 0.68528 | 0.68528 | 0.0 | 41.65 Neigh | 0.692 | 0.692 | 0.692 | 0.0 | 42.06 Comm | 0.11199 | 0.11199 | 0.11199 | 0.0 | 6.81 Output | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.03 Modify | 0.00244 | 0.00244 | 0.00244 | 0.0 | 0.15 Other | | 0.1531 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 3652 Dangerous builds = 3271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2812397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2812397 -235.32587 -235.32587 -207.75519 -90.756661 -156.1955 -376.31341 -235.32587 0 2812400 -235.32638 -235.32638 -56.466742 -63.442463 -69.426651 -36.531112 -235.32638 0 2812500 -235.33042 -235.33042 -8.7621342 -14.225431 -20.220847 8.1598758 -235.33042 0 2812600 -235.33058 -235.33058 6.3915868 8.5334383 11.027835 -0.38651318 -235.33058 0 2812700 -235.3307 -235.3307 -11.574712 -10.642692 -9.9599388 -14.121506 -235.3307 0 2812800 -235.33079 -235.33079 -5.0305965 -8.1328339 -11.523382 4.5644269 -235.33079 0 2812900 -235.33084 -235.33084 3.9269752 5.2366538 6.7345383 -0.19026662 -235.33084 0 2813000 -235.33089 -235.33089 -7.5739857 -6.9702519 -6.5421153 -9.2095899 -235.33089 0 2813100 -235.33093 -235.33093 -0.74073291 -2.6102455 -4.5592819 4.9473287 -235.33093 0 2813200 -235.33126 -235.33126 0.93679017 2.3285969 0.31346119 0.16831236 -235.33126 0 2813300 -235.33129 -235.33129 -1.9334895 -2.0374869 1.2192086 -4.9821903 -235.33129 0 2813400 -235.3313 -235.3313 -0.40998169 0.47388449 -1.1700979 -0.53373168 -235.3313 0 2813500 -235.3313 -235.3313 0.0030090358 0.0011797427 0.0088533317 -0.001005967 -235.3313 0 2813600 -235.3313 -235.3313 -0.030079406 -0.010515068 -0.017422517 -0.062300634 -235.3313 0 2813700 -235.3313 -235.3313 -0.0054305803 -0.0090977858 -0.02126138 0.014067425 -235.3313 0 2813800 -235.3313 -235.3313 0.0083683125 0.0083574846 0.0073073336 0.0094401194 -235.3313 0 2813843 -235.3313 -235.3313 -0.0012854598 -0.0021183825 -0.00254845 0.00081045323 -235.3313 0 Loop time of 0.768025 on 1 procs for 1446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.325874338 -235.331301604 -235.331301604 Force two-norm initial, final = 0.905297 7.66038e-06 Force max component initial, final = 0.806745 5.46193e-06 Final line search alpha, max atom move = 1 5.46193e-06 Iterations, force evaluations = 1446 2890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35791 | 0.35791 | 0.35791 | 0.0 | 46.60 Neigh | 0.27567 | 0.27567 | 0.27567 | 0.0 | 35.89 Comm | 0.050234 | 0.050234 | 0.050234 | 0.0 | 6.54 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.03 Modify | 0.0013745 | 0.0013745 | 0.0013745 | 0.0 | 0.18 Other | | 0.08258 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1292 Dangerous builds = 1123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2813843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2813843 -235.36741 -235.36741 -177.30652 -87.180342 -107.55665 -337.18256 -235.36741 0 2813900 -235.37189 -235.37189 3.3134722 4.9132604 6.461692 -1.4345357 -235.37189 0 2814000 -235.37193 -235.37193 -6.6749503 -6.188997 -5.7796584 -8.0561954 -235.37193 0 2814100 -235.37196 -235.37196 -3.0331418 -4.7515679 -7.0895431 2.7416856 -235.37196 0 2814200 -235.37198 -235.37198 2.4188288 3.1866964 4.2633802 -0.19359033 -235.37198 0 2814300 -235.372 -235.372 -4.6461415 -4.2494968 -3.8890455 -5.7998821 -235.372 0 2814400 -235.37201 -235.37201 -1.9278874 -3.1655436 -4.831033 2.2129143 -235.37201 0 2814500 -235.37202 -235.37202 2.1472048 2.8171105 3.7559321 -0.13142833 -235.37202 0 2814600 -235.37204 -235.37204 -3.8161103 -3.4507277 -3.1033483 -4.894255 -235.37204 0 2814700 -235.37205 -235.37205 -1.6657159 -2.7358308 -4.1712779 1.9099611 -235.37205 0 2814800 -235.37206 -235.37206 2.2453521 2.7863904 3.5606374 0.38902847 -235.37206 0 2814900 -235.37207 -235.37207 -3.0842636 -2.7387421 -2.3938119 -4.1202367 -235.37207 0 2815000 -235.37208 -235.37208 -1.4045673 -2.3542432 -3.6203862 1.7609277 -235.37208 0 2815100 -235.37208 -235.37208 2.4548008 2.9000244 3.5550014 0.90937678 -235.37208 0 2815200 -235.37209 -235.37209 -2.7594477 -2.3792896 -1.9813859 -3.9176675 -235.37209 0 2815300 -235.37221 -235.37221 -13.208868 -15.934401 -13.72543 -9.9667734 -235.37221 0 2815400 -235.37225 -235.37225 -0.1162028 -0.20501431 -0.2764327 0.13283859 -235.37225 0 2815500 -235.37226 -235.37226 -0.033730221 -0.067559552 -0.04021778 0.0065866698 -235.37226 0 2815600 -235.37226 -235.37226 0.54918901 0.43498593 0.5619289 0.65065222 -235.37226 0 2815700 -235.37226 -235.37226 0.0072107303 -0.033150609 0.035861748 0.018921053 -235.37226 0 2815800 -235.37226 -235.37226 -0.019189532 -0.020982172 -0.02093459 -0.015651833 -235.37226 0 2815900 -235.37226 -235.37226 -0.0017913515 -0.0013681048 -0.0021493976 -0.001856552 -235.37226 0 2815939 -235.37226 -235.37226 -0.00090930454 -0.0013366242 -0.00042042118 -0.0009708683 -235.37226 0 Loop time of 1.26598 on 1 procs for 2096 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.367411671 -235.372255646 -235.372255646 Force two-norm initial, final = 0.79198 3.73941e-06 Force max component initial, final = 0.722524 2.86216e-06 Final line search alpha, max atom move = 1 2.86216e-06 Iterations, force evaluations = 2096 4191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51641 | 0.51641 | 0.51641 | 0.0 | 40.79 Neigh | 0.53925 | 0.53925 | 0.53925 | 0.0 | 42.60 Comm | 0.086689 | 0.086689 | 0.086689 | 0.0 | 6.85 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.03 Modify | 0.0019355 | 0.0019355 | 0.0019355 | 0.0 | 0.15 Other | | 0.1213 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2486 Dangerous builds = 2211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2815939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2815939 -235.40691 -235.40691 -130.39681 -87.604448 -29.070123 -274.51587 -235.40691 0 2816000 -235.40893 -235.40893 22.258327 31.363232 39.983012 -4.5712629 -235.40893 0 2816100 -235.41004 -235.41004 -28.691223 -26.34886 -24.670649 -35.05416 -235.41004 0 2816200 -235.41039 -235.41039 -8.5552238 -14.007297 -19.938625 8.2802508 -235.41039 0 2816300 -235.41053 -235.41053 8.0484432 9.3567004 10.948256 3.8403732 -235.41053 0 2816400 -235.41061 -235.41061 -9.0672861 -8.3777605 -7.8074486 -11.016649 -235.41061 0 2816500 -235.41066 -235.41066 -3.8759436 -6.2414242 -8.9530952 3.5666885 -235.41066 0 2816600 -235.41069 -235.41069 2.8386909 3.8285566 5.0000748 -0.31255866 -235.41069 0 2816700 -235.41083 -235.41083 -1.2314883 -2.6246487 -4.2633463 3.1935302 -235.41083 0 2816800 -235.41083 -235.41083 2.3618104 2.8469222 3.4558244 0.78268441 -235.41083 0 2816900 -235.41084 -235.41084 -2.5638973 -2.1334419 -1.6907205 -3.8675296 -235.41084 0 2817000 -235.41085 -235.41085 -18.166888 -21.439623 -25.585146 -7.4758951 -235.41085 0 2817100 -235.41094 -235.41094 -1.9521106 -1.0863758 -0.18545573 -4.5845001 -235.41094 0 2817200 -235.41095 -235.41095 1.9696703 2.2138014 1.7250916 1.9701178 -235.41095 0 2817300 -235.41095 -235.41095 -0.022504233 0.0026055894 -0.085507531 0.015389244 -235.41095 0 2817400 -235.41095 -235.41095 0.019433523 0.013486524 0.023252701 0.021561345 -235.41095 0 2817500 -235.41095 -235.41095 -0.00094826771 0.00149665 0.0025086752 -0.0068501283 -235.41095 0 2817571 -235.41095 -235.41095 0.0009953399 0.00093598858 0.00087547224 0.0011745589 -235.41095 0 Loop time of 1.00301 on 1 procs for 1632 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 = -235.406912734 -235.410951187 -235.410951187 Force two-norm initial, final = 0.632953 3.81675e-06 Force max component initial, final = 0.588004 2.51694e-06 Final line search alpha, max atom move = 1 2.51694e-06 Iterations, force evaluations = 1632 3263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41359 | 0.41359 | 0.41359 | 0.0 | 41.23 Neigh | 0.42104 | 0.42104 | 0.42104 | 0.0 | 41.98 Comm | 0.068185 | 0.068185 | 0.068185 | 0.0 | 6.80 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.03 Modify | 0.0016983 | 0.0016983 | 0.0016983 | 0.0 | 0.17 Other | | 0.09818 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1894 Dangerous builds = 1674 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2817571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2817571 -235.43933 -235.43933 -59.698608 -41.11676 31.911287 -169.89035 -235.43933 0 2817600 -235.44101 -235.44101 -10.229859 -5.844101 -12.918998 -11.926477 -235.44101 0 2817700 -235.44105 -235.44105 -3.0380284 -5.340334 -7.0452124 3.2714612 -235.44105 0 2817800 -235.44108 -235.44108 2.2820392 3.3763487 4.1986556 -0.72888687 -235.44108 0 2817900 -235.44109 -235.44109 -4.2976458 -3.8266368 -3.5272277 -5.5390729 -235.44109 0 2818000 -235.44117 -235.44117 -1.0861689 -0.86145132 -1.2688297 -1.1282257 -235.44117 0 2818100 -235.44119 -235.44119 -1.4480563 -2.25263 0.10517443 -2.1967132 -235.44119 0 2818200 -235.44119 -235.44119 -0.1906414 -0.10262727 -0.12009448 -0.34920245 -235.44119 0 2818300 -235.44119 -235.44119 0.27819774 0.15471369 0.40664032 0.27323922 -235.44119 0 2818400 -235.44119 -235.44119 0.0019739417 0.003161795 0.0030874581 -0.00032742813 -235.44119 0 2818500 -235.44119 -235.44119 -2.1014937e-05 -2.2657525e-05 -0.00020516967 0.00016478239 -235.44119 0 2818600 -235.44119 -235.44119 -2.3263056e-05 2.9125721e-05 1.2919918e-05 -0.00011183481 -235.44119 0 2818639 -235.44119 -235.44119 3.1416732e-06 1.3290403e-05 2.0426158e-05 -2.4291541e-05 -235.44119 0 Loop time of 0.473364 on 1 procs for 1068 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.439326875 -235.441194869 -235.441194869 Force two-norm initial, final = 0.391228 7.41033e-08 Force max component initial, final = 0.3638 5.20408e-08 Final line search alpha, max atom move = 1 5.20408e-08 Iterations, force evaluations = 1068 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24299 | 0.24299 | 0.24299 | 0.0 | 51.33 Neigh | 0.14505 | 0.14505 | 0.14505 | 0.0 | 30.64 Comm | 0.02984 | 0.02984 | 0.02984 | 0.0 | 6.30 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.04 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.21 Other | | 0.05432 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 698 Dangerous builds = 602 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2818639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2818639 -235.4568 -235.4568 8.8755937 -9.0659771 69.959939 -34.267181 -235.4568 0 2818700 -235.45693 -235.45693 4.2553253 7.2579927 8.1587307 -2.6507476 -235.45693 0 2818800 -235.45698 -235.45698 -5.1400213 -4.5395686 -4.3795956 -6.5008996 -235.45698 0 2818900 -235.45699 -235.45699 -0.95352413 -2.0948321 -2.4506887 1.6849484 -235.45699 0 2819000 -235.457 -235.457 0.31700277 0.31556737 0.32018108 0.31525986 -235.457 0 2819100 -235.457 -235.457 -0.067780591 -0.06485915 -0.068647638 -0.069834984 -235.457 0 2819143 -235.457 -235.457 -6.9711641e-05 -0.00080225896 0.0014201737 -0.00082704964 -235.457 0 Loop time of 0.233362 on 1 procs for 504 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 = -235.456796479 -235.45700046 -235.45700046 Force two-norm initial, final = 0.17055 9.28291e-06 Force max component initial, final = 0.149798 3.03969e-06 Final line search alpha, max atom move = 1 3.03969e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10527 | 0.10527 | 0.10527 | 0.0 | 45.11 Neigh | 0.089633 | 0.089633 | 0.089633 | 0.0 | 38.41 Comm | 0.015323 | 0.015323 | 0.015323 | 0.0 | 6.57 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.16 Other | | 0.02269 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 510 Dangerous builds = 461 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2819143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2819143 -235.4584 -235.4584 61.695089 13.10081 83.09266 88.891797 -235.4584 0 2819200 -235.45864 -235.45864 -2.7400693 -6.5861654 -6.4839103 4.8498678 -235.45864 0 2819300 -235.45867 -235.45867 2.1897249 3.7939327 3.771197 -0.9959549 -235.45867 0 2819400 -235.45868 -235.45868 -3.5520783 -2.979419 -2.9878548 -4.6889612 -235.45868 0 2819500 -235.4587 -235.4587 9.9838595 7.1378078 7.1739343 15.639836 -235.4587 0 2819600 -235.45873 -235.45873 0.077063674 0.1710193 0.21234569 -0.15217396 -235.45873 0 2819700 -235.45873 -235.45873 -0.68365144 -0.6577493 -0.86246414 -0.53074088 -235.45873 0 2819800 -235.45873 -235.45873 -0.42330221 -0.26051368 -0.57487347 -0.43451946 -235.45873 0 2819900 -235.45873 -235.45873 0.020889876 0.020718057 0.020752805 0.021198764 -235.45873 0 2820000 -235.45873 -235.45873 0.015215114 0.016523544 0.01846454 0.010657259 -235.45873 0 2820100 -235.45873 -235.45873 0.0043603885 0.008039718 0.0018688714 0.0031725761 -235.45873 0 2820119 -235.45873 -235.45873 -0.0013094868 -0.00047499728 -0.0014677658 -0.0019856974 -235.45873 0 Loop time of 0.437732 on 1 procs for 976 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.458402027 -235.458732519 -235.458732519 Force two-norm initial, final = 0.264141 1.0919e-05 Force max component initial, final = 0.190341 4.25185e-06 Final line search alpha, max atom move = 1 4.25185e-06 Iterations, force evaluations = 976 1949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22919 | 0.22919 | 0.22919 | 0.0 | 52.36 Neigh | 0.12877 | 0.12877 | 0.12877 | 0.0 | 29.42 Comm | 0.027039 | 0.027039 | 0.027039 | 0.0 | 6.18 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.04 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.20 Other | | 0.05169 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 670 Dangerous builds = 607 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2820119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2820119 -235.45196 -235.45196 100.85644 37.274143 82.68672 182.60845 -235.45196 0 2820200 -235.45343 -235.45343 6.8165168 3.239069 3.7263891 13.484092 -235.45343 0 2820300 -235.45349 -235.45349 -8.4285638 -10.541447 -10.24299 -4.5012544 -235.45349 0 2820400 -235.45353 -235.45353 -3.5268846 -1.1089858 -1.4407338 -8.0309344 -235.45353 0 2820500 -235.45355 -235.45355 3.6536032 2.0307555 2.2466636 6.6833906 -235.45355 0 2820600 -235.45357 -235.45357 -4.7270363 -5.8260835 -5.6715458 -2.6834796 -235.45357 0 2820700 -235.45358 -235.45358 -1.8222917 -0.20916809 -0.42672558 -4.8309815 -235.45358 0 2820800 -235.45359 -235.45359 2.7372466 1.5818719 1.7344902 4.8953775 -235.45359 0 2820900 -235.4536 -235.4536 -2.8847271 -3.7164544 -3.6006518 -1.3370751 -235.4536 0 2821000 -235.45361 -235.45361 -0.95093807 0.44386869 0.25636932 -3.5530522 -235.45361 0 2821100 -235.45361 -235.45361 2.1811299 1.3437443 1.4536881 3.7459574 -235.45361 0 2821200 -235.45368 -235.45368 -5.3143706 -3.7961088 -7.2374575 -4.9095456 -235.45368 0 2821300 -235.45369 -235.45369 0.2276837 0.14221358 0.25517394 0.28566358 -235.45369 0 2821400 -235.45369 -235.45369 0.0066087007 -0.0094580558 0.011556435 0.017727723 -235.45369 0 2821452 -235.45369 -235.45369 0.011875802 0.022493224 -0.0020921642 0.015226345 -235.45369 0 Loop time of 0.785405 on 1 procs for 1333 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.451960345 -235.453693575 -235.453693575 Force two-norm initial, final = 0.444346 6.77033e-05 Force max component initial, final = 0.391064 4.81915e-05 Final line search alpha, max atom move = 1 4.81915e-05 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31719 | 0.31719 | 0.31719 | 0.0 | 40.39 Neigh | 0.33982 | 0.33982 | 0.33982 | 0.0 | 43.27 Comm | 0.053828 | 0.053828 | 0.053828 | 0.0 | 6.85 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.03 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.15 Other | | 0.0732 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5840 Ave neighs/atom = 50.3448 Neighbor list builds = 1755 Dangerous builds = 1564 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2821452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2821452 -235.4444 -235.4444 82.998617 19.528389 69.015276 160.45219 -235.4444 0 2821500 -235.44538 -235.44538 5.4476932 9.9240904 8.9948599 -2.5758706 -235.44538 0 2821600 -235.44548 -235.44548 -8.7227377 -7.7763737 -7.9391643 -10.452675 -235.44548 0 2821700 -235.44551 -235.44551 -2.4876542 -5.645513 -5.0168398 3.19939 -235.44551 0 2821800 -235.44553 -235.44553 2.262597 3.7691146 3.4652705 -0.44659421 -235.44553 0 2821900 -235.44555 -235.44555 -3.7107999 -3.0917478 -3.1990077 -4.8416443 -235.44555 0 2822000 -235.44556 -235.44556 -1.3704921 -3.1281821 -2.7814903 1.798196 -235.44556 0 2822100 -235.44556 -235.44556 2.7453154 3.4923545 3.3374451 1.4061465 -235.44556 0 2822200 -235.4456 -235.4456 -5.1551581 -4.1821854 -4.3290749 -6.9542139 -235.4456 0 2822300 -235.44562 -235.44562 -1.4030541 -3.3903722 -0.76167833 -0.05711172 -235.44562 0 2822400 -235.44563 -235.44563 0.059270086 0.059217115 0.0010388867 0.11755425 -235.44563 0 2822500 -235.44563 -235.44563 -0.0048503801 -0.0045367183 -0.013836663 0.0038222414 -235.44563 0 2822600 -235.44563 -235.44563 -0.0009314768 -0.0016362788 0.0025722586 -0.0037304102 -235.44563 0 2822700 -235.44563 -235.44563 -5.6258455e-05 -9.6100206e-05 -9.2405936e-05 1.9730778e-05 -235.44563 0 2822800 -235.44563 -235.44563 -0.00012136052 -0.0002449602 -0.00027179484 0.00015267349 -235.44563 0 2822860 -235.44563 -235.44563 -0.00034181356 -0.00034372333 -0.00034017388 -0.00034154346 -235.44563 0 Loop time of 0.686107 on 1 procs for 1408 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.444398216 -235.445629165 -235.445629165 Force two-norm initial, final = 0.38365 1.26866e-06 Force max component initial, final = 0.343686 7.36554e-07 Final line search alpha, max atom move = 1 7.36554e-07 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31698 | 0.31698 | 0.31698 | 0.0 | 46.20 Neigh | 0.25069 | 0.25069 | 0.25069 | 0.0 | 36.54 Comm | 0.044862 | 0.044862 | 0.044862 | 0.0 | 6.54 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.04 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.18 Other | | 0.07211 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1312 Dangerous builds = 1162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2822860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2822860 -235.43089 -235.43089 28.781075 -38.582999 43.89415 81.032075 -235.43089 0 2822900 -235.43113 -235.43113 -7.9741053 -2.4804419 -4.1224134 -17.319461 -235.43113 0 2823000 -235.4312 -235.4312 4.3203733 1.6100249 2.405077 8.946018 -235.4312 0 2823100 -235.43122 -235.43122 -3.6921178 -4.7232061 -4.3825362 -1.9706112 -235.43122 0 2823200 -235.43123 -235.43123 0.33853345 1.3712211 1.0568453 -1.4124661 -235.43123 0 2823300 -235.43125 -235.43125 -1.6742099 -1.9286886 -2.3913831 -0.70255804 -235.43125 0 2823400 -235.43125 -235.43125 -0.094461158 -0.1276615 -0.026865265 -0.12885671 -235.43125 0 2823500 -235.43125 -235.43125 -0.066611116 -0.1059745 -0.02637572 -0.067483127 -235.43125 0 2823600 -235.43125 -235.43125 -0.0039572625 -0.0065423107 -0.007964278 0.0026348011 -235.43125 0 2823700 -235.43125 -235.43125 -0.0026057089 0.0095973436 -0.0054037104 -0.01201076 -235.43125 0 2823790 -235.43125 -235.43125 -0.008395119 -0.0046537395 -0.0082990903 -0.012232527 -235.43125 0 Loop time of 0.424635 on 1 procs for 930 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 = -235.430890759 -235.431247606 -235.431247606 Force two-norm initial, final = 0.217927 3.33393e-05 Force max component initial, final = 0.173595 2.6201e-05 Final line search alpha, max atom move = 1 2.6201e-05 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22241 | 0.22241 | 0.22241 | 0.0 | 52.38 Neigh | 0.12308 | 0.12308 | 0.12308 | 0.0 | 28.99 Comm | 0.026237 | 0.026237 | 0.026237 | 0.0 | 6.18 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.04 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.20 Other | | 0.0519 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 598 Dangerous builds = 531 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2823790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2823790 -235.44271 -235.44271 -58.060137 -24.29935 -33.04378 -116.83728 -235.44271 0 2823800 -235.44285 -235.44285 14.623167 2.0078474 5.3651596 36.496495 -235.44285 0 2823900 -235.44316 -235.44316 -15.441867 -19.775221 -18.486673 -8.0637076 -235.44316 0 2824000 -235.44325 -235.44325 -4.7945493 -1.3381853 -2.2693433 -10.776119 -235.44325 0 2824100 -235.44328 -235.44328 3.9558055 2.3211024 2.7545373 6.7917766 -235.44328 0 2824200 -235.44332 -235.44332 -1.8456172 -1.7522267 -1.7672811 -2.0173439 -235.44332 0 2824300 -235.44334 -235.44334 -0.35134087 0.0018221182 -0.90386153 -0.15198319 -235.44334 0 2824400 -235.44334 -235.44334 0.55712627 0.51976781 0.5374385 0.6141725 -235.44334 0 2824500 -235.44335 -235.44335 1.102569 1.3523352 0.70753923 1.2478327 -235.44335 0 2824600 -235.44335 -235.44335 -0.038059139 -0.023502015 -0.042891388 -0.047784015 -235.44335 0 2824700 -235.44335 -235.44335 0.014995588 -0.00088652664 0.01278239 0.0330909 -235.44335 0 2824800 -235.44335 -235.44335 -0.013677922 -0.010833723 -0.012127828 -0.018072214 -235.44335 0 2824828 -235.44335 -235.44335 -0.0047559993 -0.010198828 -0.0037050779 -0.00036409158 -235.44335 0 Loop time of 0.4809 on 1 procs for 1038 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.442709106 -235.443346052 -235.443346052 Force two-norm initial, final = 0.270323 2.33091e-05 Force max component initial, final = 0.250311 2.18453e-05 Final line search alpha, max atom move = 1 2.18453e-05 Iterations, force evaluations = 1038 2075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24014 | 0.24014 | 0.24014 | 0.0 | 49.94 Neigh | 0.15383 | 0.15383 | 0.15383 | 0.0 | 31.99 Comm | 0.030297 | 0.030297 | 0.030297 | 0.0 | 6.30 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.04 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.18 Other | | 0.05555 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 756 Dangerous builds = 676 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2824828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2824828 -235.42211 -235.42211 -38.324262 -104.13434 -1.5099924 -9.3284535 -235.42211 0 2824900 -235.42218 -235.42218 -4.2369096 -5.4245598 -4.8855351 -2.400634 -235.42218 0 2825000 -235.42219 -235.42219 -0.098073966 -0.16709915 -0.13900734 0.011884593 -235.42219 0 2825100 -235.42219 -235.42219 -0.00061972788 -0.00027693569 -0.0040642922 0.0024820442 -235.42219 0 2825170 -235.42219 -235.42219 -0.0051294942 -0.0098383806 -0.0024322904 -0.0031178116 -235.42219 0 Loop time of 0.155151 on 1 procs for 342 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.422107876 -235.422189354 -235.422189354 Force two-norm initial, final = 0.224312 3.41932e-05 Force max component initial, final = 0.223074 2.10847e-05 Final line search alpha, max atom move = 1 2.10847e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075627 | 0.075627 | 0.075627 | 0.0 | 48.74 Neigh | 0.051997 | 0.051997 | 0.051997 | 0.0 | 33.51 Comm | 0.0098515 | 0.0098515 | 0.0098515 | 0.0 | 6.35 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.19 Other | | 0.01734 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 256 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2825170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2825170 -235.39262 -235.39262 -47.262587 -116.49206 -11.762168 -13.533535 -235.39262 0 2825200 -235.39271 -235.39271 1.3193852 3.3917618 2.2700801 -1.7036862 -235.39271 0 2825300 -235.39272 -235.39272 1.1129259 1.0658778 0.86184742 1.4110524 -235.39272 0 2825400 -235.39272 -235.39272 0.0052451011 0.0015204962 -0.0021359949 0.016350802 -235.39272 0 2825486 -235.39272 -235.39272 -0.0037508941 -0.0034571595 -0.0035720826 -0.00422344 -235.39272 0 Loop time of 0.101421 on 1 procs for 316 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.39262259 -235.392722895 -235.392722895 Force two-norm initial, final = 0.252904 1.49039e-05 Force max component initial, final = 0.249525 9.04422e-06 Final line search alpha, max atom move = 1 9.04422e-06 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065006 | 0.065006 | 0.065006 | 0.0 | 64.10 Neigh | 0.015224 | 0.015224 | 0.015224 | 0.0 | 15.01 Comm | 0.0057247 | 0.0057247 | 0.0057247 | 0.0 | 5.64 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.05 Modify | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.23 Other | | 0.01519 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 73 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2825486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2825486 -235.35863 -235.35863 -26.088817 -84.302832 -20.540556 26.576936 -235.35863 0 2825500 -235.35888 -235.35888 0.043181377 -3.1068038 -1.8909026 5.1272506 -235.35888 0 2825600 -235.35892 -235.35892 0.35580524 0.68844212 0.45529519 -0.076321582 -235.35892 0 2825700 -235.35892 -235.35892 -0.0041122893 -0.0068103232 0.011346276 -0.01687282 -235.35892 0 2825800 -235.35892 -235.35892 0.0051469361 -0.0084341977 0.0097647275 0.014110278 -235.35892 0 2825900 -235.35892 -235.35892 -0.00055396923 -0.00079014068 -0.00058415866 -0.00028760836 -235.35892 0 2826000 -235.35892 -235.35892 -5.8902646e-05 -0.00012217357 -7.8466555e-06 -4.6687713e-05 -235.35892 0 2826038 -235.35892 -235.35892 2.1785421e-05 -6.5473388e-06 3.6125869e-05 3.5777732e-05 -235.35892 0 Loop time of 0.168245 on 1 procs for 552 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.3586326 -235.358919417 -235.358919417 Force two-norm initial, final = 0.197839 1.14463e-07 Force max component initial, final = 0.180558 7.73667e-08 Final line search alpha, max atom move = 1 7.73667e-08 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12063 | 0.12063 | 0.12063 | 0.0 | 71.70 Neigh | 0.009762 | 0.009762 | 0.009762 | 0.0 | 5.80 Comm | 0.008863 | 0.008863 | 0.008863 | 0.0 | 5.27 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.06 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.27 Other | | 0.02844 | | | 16.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 46 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2826038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2826038 -235.32933 -235.32933 42.72798 18.708544 -9.2460189 118.72142 -235.32933 0 2826100 -235.33055 -235.33055 -10.137403 -8.7200977 -9.5498857 -12.142226 -235.33055 0 2826200 -235.3306 -235.3306 -4.5372342 -10.145262 -6.860202 3.3937617 -235.3306 0 2826300 -235.33064 -235.33064 3.1716192 5.1431719 3.9649422 0.40674357 -235.33064 0 2826400 -235.33067 -235.33067 4.8967406 -5.4115817 0.52672002 19.575084 -235.33067 0 2826500 -235.33077 -235.33077 -0.4816391 -0.62615552 -0.538592 -0.28016979 -235.33077 0 2826600 -235.33078 -235.33078 -0.50287946 -0.56363093 -0.69728818 -0.24771926 -235.33078 0 2826700 -235.33078 -235.33078 0.05837324 0.10628642 0.099990584 -0.031157289 -235.33078 0 2826800 -235.33078 -235.33078 -0.0068014848 -0.03796307 0.017580028 -2.1412207e-05 -235.33078 0 2826900 -235.33078 -235.33078 0.014472801 0.012977335 0.0030433654 0.027397704 -235.33078 0 2827000 -235.33078 -235.33078 -0.017080158 -0.019053296 -0.011107138 -0.021080039 -235.33078 0 2827059 -235.33078 -235.33078 0.00087846261 0.00092104733 -0.0042059299 0.0059202704 -235.33078 0 Loop time of 0.451677 on 1 procs for 1021 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 = -235.329326898 -235.330782488 -235.330782488 Force two-norm initial, final = 0.268474 1.99716e-05 Force max component initial, final = 0.254265 1.26764e-05 Final line search alpha, max atom move = 1 1.26764e-05 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23154 | 0.23154 | 0.23154 | 0.0 | 51.26 Neigh | 0.13841 | 0.13841 | 0.13841 | 0.0 | 30.64 Comm | 0.028427 | 0.028427 | 0.028427 | 0.0 | 6.29 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.04 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.19 Other | | 0.05229 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 742 Dangerous builds = 653 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2827059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2827059 -235.31687 -235.31687 86.966863 107.07563 -10.461566 164.28652 -235.31687 0 2827100 -235.31804 -235.31804 -42.58664 -56.307836 -49.769716 -21.682368 -235.31804 0 2827200 -235.31869 -235.31869 -9.8283723 -0.7754945 -4.9448527 -23.76477 -235.31869 0 2827300 -235.31893 -235.31893 8.5756161 1.484342 4.475971 19.766535 -235.31893 0 2827400 -235.31904 -235.31904 -11.952802 -15.616942 -14.131755 -6.1097079 -235.31904 0 2827500 -235.31912 -235.31912 -8.1172531 -7.1574724 -7.5804928 -9.6137942 -235.31912 0 2827600 -235.31915 -235.31915 -3.7206421 -7.9620705 -6.2511357 3.0512798 -235.31915 0 2827700 -235.31918 -235.31918 2.5930668 4.4041857 3.6643711 -0.28935628 -235.31918 0 2827800 -235.31932 -235.31932 8.9211553 10.217434 9.7252071 6.8208253 -235.31932 0 2827900 -235.31936 -235.31936 0.068431834 0.018166827 0.16907529 0.018053389 -235.31936 0 2828000 -235.31937 -235.31937 -0.057859316 -0.096483542 0.01247939 -0.089573794 -235.31937 0 2828100 -235.31937 -235.31937 0.0026051231 0.0070764106 0.02209532 -0.021356362 -235.31937 0 2828200 -235.31937 -235.31937 -0.0049513177 -0.0041296178 -0.0036327664 -0.007091569 -235.31937 0 2828203 -235.31937 -235.31937 -0.00091627241 -0.0012009734 -0.00230051 0.00075266617 -235.31937 0 Loop time of 0.608315 on 1 procs for 1144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.316867944 -235.319370703 -235.319370703 Force two-norm initial, final = 0.430254 6.33686e-06 Force max component initial, final = 0.351909 4.93334e-06 Final line search alpha, max atom move = 1 4.93334e-06 Iterations, force evaluations = 1144 2287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25655 | 0.25655 | 0.25655 | 0.0 | 42.17 Neigh | 0.25173 | 0.25173 | 0.25173 | 0.0 | 41.38 Comm | 0.040664 | 0.040664 | 0.040664 | 0.0 | 6.68 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.04 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.17 Other | | 0.05815 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1274 Dangerous builds = 1117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2828203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2828203 -235.31868 -235.31868 10.805857 14.027257 -3.2722297 21.662545 -235.31868 0 2828300 -235.31871 -235.31871 -3.0709521 -2.4417481 -2.6423439 -4.1287642 -235.31871 0 2828400 -235.31872 -235.31872 -0.34568082 -0.18246448 -1.2489922 0.39441422 -235.31872 0 2828500 -235.31872 -235.31872 -0.029841027 -0.013516956 0.038695818 -0.11470194 -235.31872 0 2828600 -235.31872 -235.31872 -0.016148029 -0.01718869 0.02119047 -0.052445867 -235.31872 0 2828700 -235.31872 -235.31872 0.011425783 0.010341383 0.013274444 0.010661521 -235.31872 0 2828725 -235.31872 -235.31872 -0.0049348466 -0.0023283086 -0.0036324934 -0.0088437378 -235.31872 0 Loop time of 0.239026 on 1 procs for 522 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318678496 -235.318719297 -235.318719297 Force two-norm initial, final = 0.0571369 2.2187e-05 Force max component initial, final = 0.0464156 1.89487e-05 Final line search alpha, max atom move = 1 1.89487e-05 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14084 | 0.14084 | 0.14084 | 0.0 | 58.92 Neigh | 0.051753 | 0.051753 | 0.051753 | 0.0 | 21.65 Comm | 0.013827 | 0.013827 | 0.013827 | 0.0 | 5.78 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.04 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.22 Other | | 0.032 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 269 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2828725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2828725 -235.32184 -235.32184 -39.233773 -50.95213 9.4859659 -76.235156 -235.32184 0 2828800 -235.32247 -235.32247 -0.19534039 0.14163644 -0.075523197 -0.65213441 -235.32247 0 2828900 -235.32249 -235.32249 0.43538448 0.14434431 -0.92745389 2.089263 -235.32249 0 2829000 -235.32249 -235.32249 -0.18550554 -0.0098994002 -0.35851894 -0.18809827 -235.32249 0 2829100 -235.32249 -235.32249 0.00027799988 0.0036332944 -0.0038826734 0.0010833787 -235.32249 0 2829200 -235.32249 -235.32249 -0.00051027686 -0.011836657 0.0016134232 0.0086924027 -235.32249 0 2829300 -235.32249 -235.32249 -0.0085840326 -0.016697416 -0.0023395892 -0.0067150926 -235.32249 0 2829303 -235.32249 -235.32249 -0.0042500914 -0.0027634108 -0.0028877807 -0.0070990828 -235.32249 0 Loop time of 0.201806 on 1 procs for 578 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 = -235.321835019 -235.322487828 -235.322487828 Force two-norm initial, final = 0.202178 1.95973e-05 Force max component initial, final = 0.163351 1.52127e-05 Final line search alpha, max atom move = 1 1.52127e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14004 | 0.14004 | 0.14004 | 0.0 | 69.39 Neigh | 0.019421 | 0.019421 | 0.019421 | 0.0 | 9.62 Comm | 0.010615 | 0.010615 | 0.010615 | 0.0 | 5.26 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.05 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.25 Other | | 0.03112 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2829303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2829303 -235.34008 -235.34008 -75.518851 -84.823976 19.169462 -160.90204 -235.34008 0 2829400 -235.34232 -235.34232 -6.2458696 -14.403075 -9.5472531 5.2127199 -235.34232 0 2829500 -235.3424 -235.3424 4.5301432 7.6191569 5.7762399 0.19503276 -235.3424 0 2829600 -235.34245 -235.34245 -7.7026308 -6.5759221 -7.1715833 -9.360387 -235.34245 0 2829700 -235.34261 -235.34261 1.8308577 2.1409821 1.9439777 1.4076135 -235.34261 0 2829800 -235.34269 -235.34269 8.7327861 8.5482106 5.4197388 12.230409 -235.34269 0 2829900 -235.3427 -235.3427 0.26332063 0.045611115 0.36217367 0.38217712 -235.3427 0 2830000 -235.3427 -235.3427 -0.021531849 -0.0010529638 -0.018145739 -0.045396844 -235.3427 0 2830100 -235.3427 -235.3427 -0.023572099 -0.0074168379 -0.024946907 -0.038352553 -235.3427 0 2830200 -235.3427 -235.3427 -0.0044539571 -0.002714108 0.0032580273 -0.01390579 -235.3427 0 2830300 -235.3427 -235.3427 -0.0018406547 -0.004988829 -0.0031956728 0.0026625377 -235.3427 0 2830400 -235.3427 -235.3427 0.0023257649 0.0049459029 0.0042317882 -0.0022003965 -235.3427 0 2830500 -235.3427 -235.3427 0.00026223725 -0.0007647887 -0.00053739031 0.0020888908 -235.3427 0 2830512 -235.3427 -235.3427 0.00083103097 5.8663152e-05 0.00018703717 0.0022473926 -235.3427 0 Loop time of 0.511999 on 1 procs for 1209 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.340077246 -235.34270167 -235.34270167 Force two-norm initial, final = 0.402481 4.84272e-06 Force max component initial, final = 0.344716 4.81579e-06 Final line search alpha, max atom move = 1 4.81579e-06 Iterations, force evaluations = 1209 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2746 | 0.2746 | 0.2746 | 0.0 | 53.63 Neigh | 0.14504 | 0.14504 | 0.14504 | 0.0 | 28.33 Comm | 0.031013 | 0.031013 | 0.031013 | 0.0 | 6.06 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.04 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.19 Other | | 0.06014 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 731 Dangerous builds = 634 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2830512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2830512 -235.37435 -235.37435 -15.502954 22.785938 14.837435 -84.132234 -235.37435 0 2830600 -235.37509 -235.37509 -5.6920065 -4.8898249 -5.2715848 -6.9146099 -235.37509 0 2830700 -235.3751 -235.3751 -1.7861223 -4.4334942 -2.9127703 1.9878975 -235.3751 0 2830800 -235.37511 -235.37511 2.4218483 3.5270358 2.8735941 0.86491509 -235.37511 0 2830900 -235.37513 -235.37513 -0.38397207 0.81768551 0.13331729 -2.102919 -235.37513 0 2831000 -235.37515 -235.37515 -1.0052747 -2.7694537 -2.0591876 1.8128171 -235.37515 0 2831100 -235.37515 -235.37515 0.10732252 -0.0063541398 0.31221948 0.016102216 -235.37515 0 2831200 -235.37515 -235.37515 0.048756984 0.0091869495 0.089635349 0.047448652 -235.37515 0 2831300 -235.37515 -235.37515 0.004005404 0.0088645439 0.0097381016 -0.0065864334 -235.37515 0 2831400 -235.37515 -235.37515 0.00010441089 8.6628686e-05 9.2108767e-05 0.00013449521 -235.37515 0 2831500 -235.37515 -235.37515 2.9537814e-05 5.9209501e-05 -0.00024733158 0.00027673552 -235.37515 0 2831507 -235.37515 -235.37515 -8.9136535e-06 -6.3586803e-05 -2.2090663e-05 5.8936505e-05 -235.37515 0 Loop time of 0.606425 on 1 procs for 995 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.374345809 -235.375153134 -235.375153134 Force two-norm initial, final = 0.199175 2.95377e-07 Force max component initial, final = 0.180196 1.36174e-07 Final line search alpha, max atom move = 1 1.36174e-07 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34686 | 0.34686 | 0.34686 | 0.0 | 57.20 Neigh | 0.1585 | 0.1585 | 0.1585 | 0.0 | 26.14 Comm | 0.031025 | 0.031025 | 0.031025 | 0.0 | 5.12 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.16 Other | | 0.0689 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 690 Dangerous builds = 607 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2831507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2831507 -235.40758 -235.40758 37.405879 101.52428 15.260485 -4.5671244 -235.40758 0 2831600 -235.4077 -235.4077 -3.6150274 -8.2910329 -6.0426884 3.488639 -235.4077 0 2831700 -235.40772 -235.40772 2.3220742 3.3609186 2.8447859 0.76051821 -235.40772 0 2831800 -235.40773 -235.40773 0.00018693943 0.0022712954 -0.0013045392 -0.0004059379 -235.40773 0 2831810 -235.40773 -235.40773 -0.0054434662 -0.0051586629 -0.0048033763 -0.0063683595 -235.40773 0 Loop time of 0.183998 on 1 procs for 303 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.40757543 -235.407727673 -235.407727673 Force two-norm initial, final = 0.221547 2.10924e-05 Force max component initial, final = 0.217435 1.36429e-05 Final line search alpha, max atom move = 1 1.36429e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065739 | 0.065739 | 0.065739 | 0.0 | 35.73 Neigh | 0.092425 | 0.092425 | 0.092425 | 0.0 | 50.23 Comm | 0.011053 | 0.011053 | 0.011053 | 0.0 | 6.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.03 Modify | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.13 Other | | 0.0145 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 384 Dangerous builds = 342 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2831810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2831810 -235.43336 -235.43336 47.41445 115.81831 7.9444569 18.480582 -235.43336 0 2831900 -235.43344 -235.43344 1.1062423 -0.36079607 0.13961322 3.5399097 -235.43344 0 2832000 -235.43344 -235.43344 -0.25979721 -0.18713257 -0.32843451 -0.26382455 -235.43344 0 2832100 -235.43344 -235.43344 -0.020900122 0.043082121 0.066185712 -0.1719682 -235.43344 0 2832200 -235.43344 -235.43344 -0.00073479755 -0.000671236 -0.00088601696 -0.00064713968 -235.43344 0 2832300 -235.43344 -235.43344 -5.7674434e-06 6.0820273e-06 9.3444287e-06 -3.2728786e-05 -235.43344 0 2832349 -235.43344 -235.43344 6.1249808e-06 6.3610765e-06 5.779104e-06 6.234762e-06 -235.43344 0 Loop time of 0.176496 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 = -235.433356009 -235.433443076 -235.433443076 Force two-norm initial, final = 0.252013 2.43774e-08 Force max component initial, final = 0.248068 1.36185e-08 Final line search alpha, max atom move = 1 1.36185e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11475 | 0.11475 | 0.11475 | 0.0 | 65.02 Neigh | 0.025901 | 0.025901 | 0.025901 | 0.0 | 14.68 Comm | 0.009804 | 0.009804 | 0.009804 | 0.0 | 5.55 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.05 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.25 Other | | 0.02552 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 144 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2832349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2832349 -235.45032 -235.45032 22.253115 82.999822 -7.3698694 -8.8706068 -235.45032 0 2832400 -235.45041 -235.45041 3.0454024 6.0985486 5.3988849 -2.3612264 -235.45041 0 2832500 -235.45041 -235.45041 0.10610741 0.13566646 0.0026783544 0.1799774 -235.45041 0 2832600 -235.45041 -235.45041 -1.461717e-05 0.00032693219 -0.00075342806 0.00038264436 -235.45041 0 2832660 -235.45041 -235.45041 4.1041418e-06 -6.0853714e-05 3.2215496e-05 4.0950643e-05 -235.45041 0 Loop time of 0.100494 on 1 procs for 311 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 = -235.450318533 -235.450412741 -235.450412741 Force two-norm initial, final = 0.18026 1.84198e-07 Force max component initial, final = 0.177793 1.30301e-07 Final line search alpha, max atom move = 1 1.30301e-07 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063172 | 0.063172 | 0.063172 | 0.0 | 62.86 Neigh | 0.017366 | 0.017366 | 0.017366 | 0.0 | 17.28 Comm | 0.005897 | 0.005897 | 0.005897 | 0.0 | 5.87 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.04 Modify | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.25 Other | | 0.01376 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 86 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2832660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2832660 -235.45968 -235.45968 -28.382354 22.970312 -34.00224 -74.115133 -235.45968 0 2832700 -235.45996 -235.45996 8.1038018 4.1340594 4.6850268 15.492319 -235.45996 0 2832800 -235.46003 -235.46003 -7.5822316 -9.524986 -9.2042775 -4.0174313 -235.46003 0 2832900 -235.46005 -235.46005 -2.3923847 -0.49430094 -0.77971902 -5.9031341 -235.46005 0 2833000 -235.46006 -235.46006 2.696508 1.7081831 1.8610879 4.5202531 -235.46006 0 2833100 -235.46009 -235.46009 0.23428489 0.46837961 0.048281853 0.18619319 -235.46009 0 2833200 -235.46009 -235.46009 0.0063600609 -0.065239797 0.10699402 -0.022674042 -235.46009 0 2833300 -235.46009 -235.46009 0.0380614 0.021441018 0.066168 0.026575181 -235.46009 0 2833400 -235.46009 -235.46009 0.045865808 0.032070015 0.079497084 0.026030326 -235.46009 0 2833500 -235.46009 -235.46009 0.021110469 -0.022421451 0.051791125 0.033961734 -235.46009 0 2833598 -235.46009 -235.46009 0.0023966012 0.00012995287 0.0036819765 0.0033778741 -235.46009 0 Loop time of 0.402961 on 1 procs for 938 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.459675037 -235.460093223 -235.460093223 Force two-norm initial, final = 0.185659 1.13369e-05 Force max component initial, final = 0.15877 7.88795e-06 Final line search alpha, max atom move = 1 7.88795e-06 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19889 | 0.19889 | 0.19889 | 0.0 | 49.36 Neigh | 0.13504 | 0.13504 | 0.13504 | 0.0 | 33.51 Comm | 0.025179 | 0.025179 | 0.025179 | 0.0 | 6.25 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.18 Other | | 0.043 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 710 Dangerous builds = 656 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2833598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2833598 -235.46474 -235.46474 -72.013543 -24.579134 -58.777084 -132.68441 -235.46474 0 2833600 -235.46481 -235.46481 -13.075131 -20.429195 -18.799218 0.0030203635 -235.46481 0 2833700 -235.46586 -235.46586 -0.36184237 -0.98878113 -0.99523348 0.8984875 -235.46586 0 2833800 -235.46588 -235.46588 -0.32514875 -0.2870288 -0.26978629 -0.41863116 -235.46588 0 2833900 -235.46588 -235.46588 -0.04746486 0.033339589 -0.012507901 -0.16322627 -235.46588 0 2834000 -235.46588 -235.46588 0.001089438 0.0071801007 -0.005747232 0.0018354452 -235.46588 0 2834100 -235.46588 -235.46588 -0.0013173414 -0.0035230617 -0.0066303952 0.0062014327 -235.46588 0 2834200 -235.46588 -235.46588 -0.030812245 -0.035427658 -0.033832353 -0.023176725 -235.46588 0 2834300 -235.46588 -235.46588 -0.00065066208 -0.0011251083 -0.0014537833 0.00062690532 -235.46588 0 2834400 -235.46588 -235.46588 0.00039201663 0.00048096166 0.00026801981 0.00042706841 -235.46588 0 2834500 -235.46588 -235.46588 1.8923624e-06 -8.9950508e-07 -6.7283588e-06 1.3304951e-05 -235.46588 0 2834600 -235.46588 -235.46588 1.7955803e-07 3.5454921e-07 -1.5122215e-06 1.6963464e-06 -235.46588 0 2834700 -235.46588 -235.46588 4.1440308e-09 2.4093483e-07 -5.3947738e-08 -1.74555e-07 -235.46588 0 2834713 -235.46588 -235.46588 -1.7078158e-09 -1.9024482e-09 -1.0692193e-09 -2.1517799e-09 -235.46588 0 Loop time of 0.31718 on 1 procs for 1115 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 = -235.464736267 -235.465878027 -235.465878027 Force two-norm initial, final = 0.321047 1.22825e-11 Force max component initial, final = 0.284222 4.61038e-12 Final line search alpha, max atom move = 1 4.61038e-12 Iterations, force evaluations = 1115 2229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22256 | 0.22256 | 0.22256 | 0.0 | 70.17 Neigh | 0.029105 | 0.029105 | 0.029105 | 0.0 | 9.18 Comm | 0.016648 | 0.016648 | 0.016648 | 0.0 | 5.25 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.06 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.27 Other | | 0.04785 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 152 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2834713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2834713 -235.46687 -235.46687 -61.126067 -17.882979 -66.52963 -98.965592 -235.46687 0 2834800 -235.46734 -235.46734 -9.4669591 -8.0212157 -16.555335 -3.8243262 -235.46734 0 2834900 -235.46736 -235.46736 0.53994001 0.37156465 0.85028697 0.39796842 -235.46736 0 2835000 -235.46736 -235.46736 0.17372418 0.16577167 0.17817256 0.1772283 -235.46736 0 2835100 -235.46736 -235.46736 -0.027726897 -0.021640075 -0.021415571 -0.040125046 -235.46736 0 2835200 -235.46736 -235.46736 0.00032857396 -0.0026001576 -0.0028336146 0.0064194941 -235.46736 0 2835300 -235.46736 -235.46736 0.0024169857 0.0054385839 0.0065500282 -0.004737655 -235.46736 0 2835400 -235.46736 -235.46736 -0.002850614 -0.0032401637 -0.0032274475 -0.0020842308 -235.46736 0 2835500 -235.46736 -235.46736 0.00016290139 0.00056336483 -0.001261998 0.0011873374 -235.46736 0 2835587 -235.46736 -235.46736 3.2741336e-06 1.0227309e-05 1.4108639e-05 -1.4513547e-05 -235.46736 0 Loop time of 0.238001 on 1 procs for 874 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.46686558 -235.467356557 -235.467356557 Force two-norm initial, final = 0.261491 6.83158e-08 Force max component initial, final = 0.21196 3.10871e-08 Final line search alpha, max atom move = 1 3.10871e-08 Iterations, force evaluations = 874 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17005 | 0.17005 | 0.17005 | 0.0 | 71.45 Neigh | 0.018676 | 0.018676 | 0.018676 | 0.0 | 7.85 Comm | 0.012383 | 0.012383 | 0.012383 | 0.0 | 5.20 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.06 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.27 Other | | 0.03611 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 108 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2835587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2835587 -235.45767 -235.45767 -7.6873195 14.874864 -62.942536 25.005714 -235.45767 0 2835600 -235.45777 -235.45777 3.2131811 2.3220235 1.7648575 5.5526624 -235.45777 0 2835700 -235.4578 -235.4578 -4.2018523 -4.8814321 -5.2637325 -2.4603924 -235.4578 0 2835800 -235.45781 -235.45781 -0.58869337 -1.0599277 -1.2802897 0.57413721 -235.45781 0 2835900 -235.45781 -235.45781 0.12714045 0.055555324 0.15867887 0.16718716 -235.45781 0 2836000 -235.45781 -235.45781 0.0051372757 0.020196486 0.0048979585 -0.0096826178 -235.45781 0 2836100 -235.45781 -235.45781 0.001291139 0.0053980861 -0.0032528249 0.0017281559 -235.45781 0 2836200 -235.45781 -235.45781 0.015448956 0.019177302 0.020464741 0.0067048256 -235.45781 0 2836300 -235.45781 -235.45781 0.003457581 0.0034331908 0.0032799827 0.0036595696 -235.45781 0 2836400 -235.45781 -235.45781 9.4601165e-06 8.0479296e-06 1.1486418e-05 8.8460021e-06 -235.45781 0 2836500 -235.45781 -235.45781 4.9952229e-07 4.5945073e-07 2.3048398e-06 -1.2657237e-06 -235.45781 0 2836574 -235.45781 -235.45781 2.7181413e-09 4.2122823e-09 1.396314e-08 -1.0020999e-08 -235.45781 0 Loop time of 0.334917 on 1 procs for 987 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 = -235.457674004 -235.45781262 -235.45781262 Force two-norm initial, final = 0.150382 4.297e-11 Force max component initial, final = 0.13479 2.99124e-11 Final line search alpha, max atom move = 1 2.99124e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21097 | 0.21097 | 0.21097 | 0.0 | 62.99 Neigh | 0.05871 | 0.05871 | 0.05871 | 0.0 | 17.53 Comm | 0.018672 | 0.018672 | 0.018672 | 0.0 | 5.58 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.05 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.24 Other | | 0.04559 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 321 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2836574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2836574 -235.43347 -235.43347 46.908441 36.865506 -45.522803 149.38262 -235.43347 0 2836600 -235.43453 -235.43453 -10.936088 -18.854675 -28.640804 14.687214 -235.43453 0 2836700 -235.43478 -235.43478 5.6069808 7.5912232 9.6544897 -0.42477061 -235.43478 0 2836800 -235.43485 -235.43485 -7.4544378 -6.9379396 -6.5363056 -8.8890681 -235.43485 0 2836900 -235.43488 -235.43488 -2.2366146 -3.8435251 -5.392171 2.5258524 -235.43488 0 2837000 -235.43489 -235.43489 2.1711105 2.8647519 3.549537 0.099042671 -235.43489 0 2837100 -235.4349 -235.4349 -2.8877645 -2.5040863 -2.185528 -3.973679 -235.4349 0 2837200 -235.43491 -235.43491 -1.2308642 -2.1300486 -2.9871968 1.4246529 -235.43491 0 2837300 -235.43493 -235.43493 0.34212449 0.80561435 1.2450893 -1.0243302 -235.43493 0 2837400 -235.43496 -235.43496 -0.027804739 0.2860432 0.61038694 -0.97984436 -235.43496 0 2837500 -235.43496 -235.43496 0.4797891 0.49461895 0.57041014 0.3743382 -235.43496 0 2837600 -235.43496 -235.43496 -0.017723581 0.010074264 -0.026589805 -0.036655203 -235.43496 0 2837700 -235.43496 -235.43496 0.0059725463 0.0064279406 0.0074945924 0.0039951058 -235.43496 0 2837800 -235.43496 -235.43496 0.0028476699 0.0029819454 0.003883641 0.0016774232 -235.43496 0 2837900 -235.43496 -235.43496 0.0038469704 0.0007047199 0.0055749033 0.0052612879 -235.43496 0 2838000 -235.43496 -235.43496 0.00015355283 0.00060730275 0.00075311491 -0.00089975918 -235.43496 0 2838072 -235.43496 -235.43496 3.1052041e-06 6.2444399e-05 -4.1082114e-05 -1.2046673e-05 -235.43496 0 Loop time of 0.678719 on 1 procs for 1498 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 = -235.433470111 -235.434963745 -235.434963745 Force two-norm initial, final = 0.353867 1.70939e-07 Force max component initial, final = 0.31989 1.33724e-07 Final line search alpha, max atom move = 1 1.33724e-07 Iterations, force evaluations = 1498 2995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32692 | 0.32692 | 0.32692 | 0.0 | 48.17 Neigh | 0.23614 | 0.23614 | 0.23614 | 0.0 | 34.79 Comm | 0.042783 | 0.042783 | 0.042783 | 0.0 | 6.30 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.04 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.17 Other | | 0.07146 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1238 Dangerous builds = 1101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2838072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2838072 -235.39849 -235.39849 99.639741 61.169457 -12.154819 249.90459 -235.39849 0 2838100 -235.40097 -235.40097 12.150492 14.866395 19.727147 1.8579348 -235.40097 0 2838200 -235.40125 -235.40125 -14.108335 -13.157316 -12.316754 -16.850936 -235.40125 0 2838300 -235.40134 -235.40134 -5.3939599 -8.3373486 -12.204759 4.3602273 -235.40134 0 2838400 -235.40139 -235.40139 3.5398484 4.5263119 5.8435508 0.24968255 -235.40139 0 2838500 -235.40155 -235.40155 -0.79502834 -1.0692406 -1.4270987 0.11125428 -235.40155 0 2838600 -235.40159 -235.40159 0.73567817 0.63641546 0.51052371 1.0600953 -235.40159 0 2838700 -235.40161 -235.40161 -0.21293885 -0.48127888 -1.6144279 1.4568903 -235.40161 0 2838800 -235.40161 -235.40161 -0.017787395 0.057090226 -0.032692513 -0.077759896 -235.40161 0 2838900 -235.40161 -235.40161 0.43153363 0.45377824 0.17350662 0.66731602 -235.40161 0 2839000 -235.40161 -235.40161 -0.0023275162 -0.0027719559 -0.0024001273 -0.0018104654 -235.40161 0 2839100 -235.40161 -235.40161 -0.00030041678 -0.00030538782 -0.00024447237 -0.00035139014 -235.40161 0 2839200 -235.40161 -235.40161 4.0520288e-06 4.7160621e-06 2.4390553e-06 5.000969e-06 -235.40161 0 2839300 -235.40161 -235.40161 -7.5411161e-08 1.3513275e-07 5.3499101e-08 -4.1486534e-07 -235.40161 0 2839400 -235.40161 -235.40161 2.4381492e-08 2.5972553e-08 1.4650185e-08 3.2521738e-08 -235.40161 0 2839405 -235.40161 -235.40161 -7.0584051e-09 -2.180914e-08 -4.7534708e-09 5.3873953e-09 -235.40161 0 Loop time of 0.533936 on 1 procs for 1333 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 = -235.398493832 -235.40160767 -235.40160767 Force two-norm initial, final = 0.565682 6.3465e-11 Force max component initial, final = 0.535186 4.6716e-11 Final line search alpha, max atom move = 1 4.6716e-11 Iterations, force evaluations = 1333 2665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28392 | 0.28392 | 0.28392 | 0.0 | 53.18 Neigh | 0.15354 | 0.15354 | 0.15354 | 0.0 | 28.76 Comm | 0.032742 | 0.032742 | 0.032742 | 0.0 | 6.13 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.04 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.20 Other | | 0.06245 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 810 Dangerous builds = 694 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2839405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2839405 -235.3567 -235.3567 149.98918 86.027729 41.450925 322.48889 -235.3567 0 2839500 -235.36007 -235.36007 9.1985054 11.531256 14.83133 1.2329307 -235.36007 0 2839600 -235.36024 -235.36024 -12.648983 -11.764186 -11.125312 -15.057451 -235.36024 0 2839700 -235.36033 -235.36033 -5.6586229 -8.755112 -12.918295 4.6975382 -235.36033 0 2839800 -235.36043 -235.36043 -7.2106807 -6.4373892 -5.7413373 -9.4533156 -235.36043 0 2839900 -235.36046 -235.36046 -3.5470111 -5.4981822 -8.0991428 2.9562916 -235.36046 0 2840000 -235.36049 -235.36049 2.6669409 3.4331321 4.478627 0.08906372 -235.36049 0 2840100 -235.36051 -235.36051 -4.8475569 -4.4602601 -4.1624653 -5.9199454 -235.36051 0 2840200 -235.36069 -235.36069 -2.0415109 1.4235467 -1.907253 -5.6408262 -235.36069 0 2840300 -235.36071 -235.36071 -0.098342196 0.07312352 -0.12384239 -0.24430771 -235.36071 0 2840400 -235.36071 -235.36071 -0.50438902 -1.2706287 -0.23333502 -0.0092033101 -235.36071 0 2840500 -235.36071 -235.36071 0.018237329 0.013448352 0.014051671 0.027211963 -235.36071 0 2840600 -235.36071 -235.36071 0.012645747 0.010809952 0.01724203 0.0098852589 -235.36071 0 2840677 -235.36071 -235.36071 -0.0046937054 -0.0074629138 -0.00045246878 -0.0061657335 -235.36071 0 Loop time of 0.629475 on 1 procs for 1272 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.356700457 -235.360712477 -235.360712477 Force two-norm initial, final = 0.734271 2.42297e-05 Force max component initial, final = 0.690749 1.59909e-05 Final line search alpha, max atom move = 1 1.59909e-05 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27907 | 0.27907 | 0.27907 | 0.0 | 44.33 Neigh | 0.24674 | 0.24674 | 0.24674 | 0.0 | 39.20 Comm | 0.04119 | 0.04119 | 0.04119 | 0.0 | 6.54 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.15 Other | | 0.06135 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1268 Dangerous builds = 1124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2840677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2840677 -235.31007 -235.31007 183.87666 71.326304 105.07078 375.23289 -235.31007 0 2840700 -235.31335 -235.31335 7.3392691 11.704921 15.72097 -5.4080839 -235.31335 0 2840800 -235.31378 -235.31378 -18.461413 -17.105589 -16.282443 -21.996206 -235.31378 0 2840900 -235.31396 -235.31396 -7.3523155 -12.035679 -16.475625 6.454357 -235.31396 0 2841000 -235.31406 -235.31406 5.0628264 6.7248569 8.3094073 0.15421499 -235.31406 0 2841100 -235.31415 -235.31415 4.9924182 2.8590653 1.0506457 11.067543 -235.31415 0 2841200 -235.3142 -235.3142 -7.7912637 -9.0435447 -10.348371 -3.981876 -235.3142 0 2841300 -235.31423 -235.31423 -2.789248 -1.389234 -0.21412139 -6.7643884 -235.31423 0 2841400 -235.31425 -235.31425 3.627328 2.2163661 1.0370961 7.6285219 -235.31425 0 2841500 -235.31427 -235.31427 -5.4531162 -6.2928751 -7.1715281 -2.8949455 -235.31427 0 2841600 -235.31429 -235.31429 -2.273452 -1.0906152 -0.095425199 -5.6343158 -235.31429 0 2841700 -235.3143 -235.3143 3.0469313 2.0851486 1.2973599 5.7582854 -235.3143 0 2841800 -235.31432 -235.31432 -4.1877563 -4.8097471 -5.4637741 -2.2897477 -235.31432 0 2841900 -235.31433 -235.31433 -1.6646896 -0.67626848 0.16175008 -4.4795504 -235.31433 0 2842000 -235.31434 -235.31434 2.7837195 1.9894279 1.3462309 5.0154998 -235.31434 0 2842100 -235.31435 -235.31435 -3.1866622 -3.73623 -4.3030505 -1.5207061 -235.31435 0 2842200 -235.31436 -235.31436 -1.1869264 -0.27621557 0.50598495 -3.7905486 -235.31436 0 2842300 -235.31436 -235.31436 2.4473875 1.7364411 1.1590825 4.4466389 -235.31436 0 2842400 -235.31437 -235.31437 -2.3267638 -2.7804778 -3.2420387 -0.9577749 -235.31437 0 2842500 -235.31448 -235.31448 1.6245467 3.0213306 3.9448793 -2.0925698 -235.31448 0 2842600 -235.3145 -235.3145 -1.5838806 -3.3606073 -0.1837443 -1.2072902 -235.3145 0 2842700 -235.31451 -235.31451 -0.57205111 -0.13693028 -0.81296531 -0.76625773 -235.31451 0 2842800 -235.31451 -235.31451 0.27218803 0.19512747 0.41503004 0.20640658 -235.31451 0 2842900 -235.31451 -235.31451 -0.023604104 -0.071347015 -0.022246385 0.022781087 -235.31451 0 2842942 -235.31451 -235.31451 -0.0044074655 -0.0077487455 0.006291066 -0.011764717 -235.31451 0 Loop time of 1.33131 on 1 procs for 2265 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 = -235.310074978 -235.31450951 -235.31450951 Force two-norm initial, final = 0.861432 4.49927e-05 Force max component initial, final = 0.803965 2.51986e-05 Final line search alpha, max atom move = 1 2.51986e-05 Iterations, force evaluations = 2265 4530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53752 | 0.53752 | 0.53752 | 0.0 | 40.38 Neigh | 0.58472 | 0.58472 | 0.58472 | 0.0 | 43.92 Comm | 0.088724 | 0.088724 | 0.088724 | 0.0 | 6.66 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.03 Modify | 0.0019126 | 0.0019126 | 0.0019126 | 0.0 | 0.14 Other | | 0.118 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 3070 Dangerous builds = 2745 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2842942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2842942 -235.26165 -235.26165 231.13752 97.505934 151.86656 444.04006 -235.26165 0 2843000 -235.26659 -235.26659 -28.825442 -26.214204 -25.055841 -35.206281 -235.26659 0 2843100 -235.267 -235.267 -10.702973 -18.437147 -22.9906 9.3188292 -235.267 0 2843200 -235.2672 -235.2672 6.9956269 9.6700488 11.222571 0.094260923 -235.2672 0 2843300 -235.26732 -235.26732 -11.9412 -10.965563 -10.619249 -14.238788 -235.26732 0 2843400 -235.2674 -235.2674 -5.4283917 -9.4107089 -11.65472 4.780254 -235.2674 0 2843500 -235.26746 -235.26746 4.0807233 5.7039246 6.6263323 -0.08808709 -235.26746 0 2843600 -235.26751 -235.26751 -7.7612249 -7.1098838 -6.8819686 -9.2918223 -235.26751 0 2843700 -235.26755 -235.26755 -3.7109595 -6.4568862 -7.9890998 3.3131075 -235.26755 0 2843800 -235.26758 -235.26758 2.9400126 4.1369852 4.8142071 -0.13115449 -235.26758 0 2843900 -235.2676 -235.2676 -5.756791 -5.2354569 -5.0472949 -6.9876212 -235.2676 0 2844000 -235.26762 -235.26762 -2.4661891 -4.4737396 -5.5856541 2.6608264 -235.26762 0 2844100 -235.26764 -235.26764 2.4112462 3.4791077 4.0803446 -0.32571374 -235.26764 0 2844200 -235.26766 -235.26766 -4.5478378 -4.0623996 -3.8751105 -5.7060034 -235.26766 0 2844300 -235.26767 -235.26767 -1.9295716 -3.5385377 -4.4264734 2.1762963 -235.26767 0 2844400 -235.26769 -235.26769 2.3219643 3.197523 3.6950948 0.073274909 -235.26769 0 2844500 -235.2677 -235.2677 -3.7731958 -3.3174101 -3.1343189 -4.8678582 -235.2677 0 2844600 -235.26771 -235.26771 -1.6778084 -3.0923778 -3.8708434 1.929796 -235.26771 0 2844700 -235.26772 -235.26772 2.4000718 3.1097126 3.5203333 0.57016946 -235.26772 0 2844800 -235.26773 -235.26773 -3.1345696 -2.6703953 -2.4732919 -4.2600217 -235.26773 0 2844900 -235.26774 -235.26774 -1.4747527 -2.7166966 -3.3991119 1.6915503 -235.26774 0 2845000 -235.26775 -235.26775 2.6815893 3.2626822 3.6094771 1.1726088 -235.26775 0 2845100 -235.26775 -235.26775 -2.839985 -2.3078822 -2.0703693 -4.1417036 -235.26775 0 2845200 -235.26776 -235.26776 -1.4102278 -2.4875148 -3.0808158 1.3376472 -235.26776 0 2845300 -235.26777 -235.26777 3.0032932 3.4587148 3.7439424 1.8072224 -235.26777 0 2845400 -235.26777 -235.26777 -2.3736889 -2.0183083 -1.8674734 -3.2352851 -235.26777 0 2845500 -235.26791 -235.26791 0.3929625 4.2661138 2.0956546 -5.1828809 -235.26791 0 2845600 -235.26792 -235.26792 -0.37005891 -0.99595798 0.058361917 -0.17258068 -235.26792 0 2845700 -235.26792 -235.26792 0.037232357 -0.22647607 0.21160716 0.12656598 -235.26792 0 2845800 -235.26792 -235.26792 -0.10443949 -0.14863313 0.082159782 -0.24684512 -235.26792 0 2845900 -235.26792 -235.26792 -0.018841268 -0.016929233 -0.022222922 -0.017371649 -235.26792 0 2846000 -235.26792 -235.26792 -2.4675278e-05 -2.8139091e-05 -4.3527839e-05 -2.3589027e-06 -235.26792 0 2846013 -235.26792 -235.26792 2.4170356e-06 -1.5391559e-05 -1.5358457e-05 3.8001123e-05 -235.26792 0 Loop time of 1.80253 on 1 procs for 3071 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 = -235.261647049 -235.267919528 -235.267919528 Force two-norm initial, final = 1.04152 1.45945e-07 Force max component initial, final = 0.951718 8.14282e-08 Final line search alpha, max atom move = 1 8.14282e-08 Iterations, force evaluations = 3071 6141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71622 | 0.71622 | 0.71622 | 0.0 | 39.73 Neigh | 0.80391 | 0.80391 | 0.80391 | 0.0 | 44.60 Comm | 0.12162 | 0.12162 | 0.12162 | 0.0 | 6.75 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.03 Modify | 0.0025721 | 0.0025721 | 0.0025721 | 0.0 | 0.14 Other | | 0.1577 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 4183 Dangerous builds = 3745 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2846013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2846013 -235.22211 -235.22211 275.89867 130.30173 193.24201 504.15228 -235.22211 0 2846100 -235.22931 -235.22931 -5.0885211 -1.7938738 -1.1797679 -12.291922 -235.22931 0 2846200 -235.22938 -235.22938 5.8736778 2.910521 2.3491609 12.361352 -235.22938 0 2846300 -235.22943 -235.22943 -9.02004 -10.969751 -11.476913 -4.6134558 -235.22943 0 2846400 -235.22949 -235.22949 -3.7996421 -1.4583739 -1.0203127 -8.9202398 -235.22949 0 2846500 -235.22953 -235.22953 4.3374553 2.2070138 1.8090649 8.9962873 -235.22953 0 2846600 -235.22956 -235.22956 -6.7750982 -8.2385529 -8.6187891 -3.4679526 -235.22956 0 2846700 -235.22958 -235.22958 -2.9783483 -1.0881431 -0.7341162 -7.1127856 -235.22958 0 2846800 -235.22988 -235.22988 -0.45116918 -0.86325258 -1.0271161 0.53686117 -235.22988 0 2846900 -235.22992 -235.22992 -3.2239648 -3.6985332 -3.7223335 -2.2510277 -235.22992 0 2847000 -235.22994 -235.22994 -0.24769083 -0.1153043 -0.31820115 -0.30956703 -235.22994 0 2847100 -235.22994 -235.22994 -0.099469581 -0.075614525 -0.17243758 -0.050356638 -235.22994 0 2847185 -235.22994 -235.22994 0.0014078397 0.0006928194 0.0011282926 0.0024024071 -235.22994 0 Loop time of 0.643798 on 1 procs for 1172 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.222112854 -235.229938522 -235.229938522 Force two-norm initial, final = 1.20581 6.86507e-06 Force max component initial, final = 1.08105 5.15028e-06 Final line search alpha, max atom move = 1 5.15028e-06 Iterations, force evaluations = 1172 2343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27473 | 0.27473 | 0.27473 | 0.0 | 42.67 Neigh | 0.2638 | 0.2638 | 0.2638 | 0.0 | 40.98 Comm | 0.042878 | 0.042878 | 0.042878 | 0.0 | 6.66 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.16 Other | | 0.06119 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1350 Dangerous builds = 1191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2847185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2847185 -235.19717 -235.19717 287.33974 163.39169 204.05465 494.57287 -235.19717 0 2847200 -235.20245 -235.20245 48.36361 59.223603 23.997317 61.86991 -235.20245 0 2847300 -235.20281 -235.20281 -18.273356 -22.444293 -22.847941 -9.5278347 -235.20281 0 2847400 -235.20297 -235.20297 -6.8545561 -2.2291638 -2.0118313 -16.322673 -235.20297 0 2847500 -235.20307 -235.20307 7.2644866 3.696775 3.5368311 14.559854 -235.20307 0 2847600 -235.20314 -235.20314 -10.24142 -12.583196 -12.812687 -5.328377 -235.20314 0 2847700 -235.2032 -235.2032 -4.4272775 -1.4793386 -1.350927 -10.451567 -235.2032 0 2847800 -235.20324 -235.20324 5.0146055 2.626288 2.5237922 9.8937362 -235.20324 0 2847900 -235.20328 -235.20328 -7.3332295 -9.0094503 -9.1752516 -3.8149868 -235.20328 0 2848000 -235.20331 -235.20331 -3.3728451 -1.1487464 -1.0503142 -7.9194747 -235.20331 0 2848100 -235.20333 -235.20333 3.9738743 2.1995852 2.125745 7.5962926 -235.20333 0 2848200 -235.20336 -235.20336 -5.6736352 -6.9286555 -7.0550103 -3.0372399 -235.20336 0 2848300 -235.20337 -235.20337 -2.6910721 -0.81405712 -0.72835021 -6.530809 -235.20337 0 2848400 -235.20339 -235.20339 3.2951591 1.8584849 1.7994907 6.2275018 -235.20339 0 2848500 -235.20341 -235.20341 -4.6504858 -5.6730679 -5.7766052 -2.5017841 -235.20341 0 2848600 -235.20342 -235.20342 -1.9784848 -0.40966979 -0.33508428 -5.1907003 -235.20342 0 2848700 -235.20343 -235.20343 2.8627016 1.5902981 1.5377843 5.4600224 -235.20343 0 2848800 -235.20344 -235.20344 -3.875246 -4.7657102 -4.8545113 -2.0055165 -235.20344 0 2848900 -235.20345 -235.20345 -1.5209565 -0.15034528 -0.082949992 -4.3295743 -235.20345 0 2849000 -235.20346 -235.20346 2.7996367 1.7146011 1.6730293 5.0112798 -235.20346 0 2849100 -235.20347 -235.20347 -3.1297667 -3.95311 -4.0312965 -1.4048934 -235.20347 0 2849200 -235.20348 -235.20348 -1.1751633 0.11831819 0.18459314 -3.8284013 -235.20348 0 2849300 -235.20349 -235.20349 2.5274217 1.5210523 1.4819845 4.5792284 -235.20349 0 2849400 -235.2035 -235.2035 -2.5189551 -3.2525037 -3.3198784 -0.98448306 -235.2035 0 2849500 -235.2035 -235.2035 -0.87722639 0.41499573 0.48419393 -3.5308688 -235.2035 0 2849600 -235.20351 -235.20351 2.137881 1.1501069 1.108823 4.154713 -235.20351 0 2849700 -235.20365 -235.20365 15.459419 17.252755 17.50014 11.625364 -235.20365 0 2849800 -235.20366 -235.20366 -0.6596756 -0.066051067 -0.8180277 -1.094948 -235.20366 0 2849900 -235.20366 -235.20366 -0.046077285 0.026046225 -0.028359913 -0.13591817 -235.20366 0 2850000 -235.20366 -235.20366 0.52486452 0.32050195 0.49301257 0.76107904 -235.20366 0 2850100 -235.20366 -235.20366 -0.0071993433 -0.0044943639 -0.0067819094 -0.010321757 -235.20366 0 2850183 -235.20366 -235.20366 -0.000228809 -0.00019743832 -6.9241268e-05 -0.00041974743 -235.20366 0 Loop time of 1.81115 on 1 procs for 2998 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197166705 -235.203664552 -235.203664552 Force two-norm initial, final = 1.21186 1.00774e-06 Force max component initial, final = 1.06105 9.00326e-07 Final line search alpha, max atom move = 1 9.00326e-07 Iterations, force evaluations = 2998 5995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70818 | 0.70818 | 0.70818 | 0.0 | 39.10 Neigh | 0.81752 | 0.81752 | 0.81752 | 0.0 | 45.14 Comm | 0.12301 | 0.12301 | 0.12301 | 0.0 | 6.79 Output | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.03 Modify | 0.0025425 | 0.0025425 | 0.0025425 | 0.0 | 0.14 Other | | 0.1594 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 4200 Dangerous builds = 3771 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2850183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2850183 -235.18582 -235.18582 342.35315 234.43954 240.71019 551.90973 -235.18582 0 2850200 -235.19228 -235.19228 7.2103784 -8.2755965 -12.347075 42.253807 -235.19228 0 2850300 -235.19266 -235.19266 -20.286038 -24.96682 -25.460668 -10.430626 -235.19266 0 2850400 -235.19286 -235.19286 -7.5881375 -2.4459732 -2.1576629 -18.160776 -235.19286 0 2850500 -235.19299 -235.19299 8.3049318 4.2733442 4.0415662 16.599885 -235.19299 0 2850600 -235.19345 -235.19345 -2.0604136 -4.4212312 -4.613303 2.8532934 -235.19345 0 2850700 -235.19346 -235.19346 2.4679766 3.6655815 3.7835788 -0.045230403 -235.19346 0 2850800 -235.19348 -235.19348 -3.8020341 -3.2500095 -3.2374222 -4.9186707 -235.19348 0 2850900 -235.19355 -235.19355 3.343916 4.6517519 4.7638335 0.61616253 -235.19355 0 2851000 -235.19357 -235.19357 -3.4839948 -2.948939 -2.9414248 -4.5616205 -235.19357 0 2851100 -235.19357 -235.19357 -1.4039567 -2.8525417 -2.9782952 1.6189667 -235.19357 0 2851200 -235.19358 -235.19358 3.1067338 3.5340717 3.5912238 2.1949058 -235.19358 0 2851300 -235.19366 -235.19366 -1.8010358 -3.1252844 -3.308278 1.030455 -235.19366 0 2851400 -235.19369 -235.19369 0.35122319 0.4733203 0.48152699 0.098822258 -235.19369 0 2851500 -235.19369 -235.19369 0.019109849 0.051450602 -0.018344379 0.024223324 -235.19369 0 2851600 -235.19369 -235.19369 0.26089777 0.28891417 0.1999669 0.29381223 -235.19369 0 2851700 -235.19369 -235.19369 0.02117439 0.0348187 0.045339632 -0.016635164 -235.19369 0 2851800 -235.19369 -235.19369 0.01450543 0.017171827 0.022223396 0.0041210689 -235.19369 0 2851900 -235.19369 -235.19369 0.05026664 0.063632953 0.11519668 -0.028029714 -235.19369 0 2852000 -235.19369 -235.19369 -0.040683527 -0.039296433 -0.027776386 -0.054977763 -235.19369 0 2852100 -235.19369 -235.19369 -0.0067618588 -0.010294303 0.010254666 -0.02024594 -235.19369 0 2852200 -235.19369 -235.19369 -0.0012162143 -0.0040188351 -0.0010145737 0.0013847659 -235.19369 0 2852300 -235.19369 -235.19369 -0.016755493 -0.022298777 -0.019149259 -0.0088184442 -235.19369 0 2852400 -235.19369 -235.19369 -0.00032252775 -0.00051669968 -0.00055914183 0.00010825825 -235.19369 0 2852431 -235.19369 -235.19369 -8.1155223e-06 -1.4537449e-05 -7.5411819e-06 -2.2679356e-06 -235.19369 0 Loop time of 1.02079 on 1 procs for 2248 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 = -235.185816951 -235.19369129 -235.19369129 Force two-norm initial, final = 1.3991 5.19319e-08 Force max component initial, final = 1.18463 3.12203e-08 Final line search alpha, max atom move = 1 3.12203e-08 Iterations, force evaluations = 2248 4495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48989 | 0.48989 | 0.48989 | 0.0 | 47.99 Neigh | 0.358 | 0.358 | 0.358 | 0.0 | 35.07 Comm | 0.064991 | 0.064991 | 0.064991 | 0.0 | 6.37 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.04 Modify | 0.00173 | 0.00173 | 0.00173 | 0.0 | 0.17 Other | | 0.1058 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1892 Dangerous builds = 1688 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2852431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2852431 -235.19206 -235.19206 291.27991 215.31283 231.18827 427.33863 -235.19206 0 2852500 -235.19469 -235.19469 -6.7363852 -13.811158 -14.435831 8.037833 -235.19469 0 2852600 -235.19481 -235.19481 5.238838 8.1722333 8.4371588 -0.89287819 -235.19481 0 2852700 -235.19488 -235.19488 -9.0549061 -8.1566305 -8.1216904 -10.886398 -235.19488 0 2852800 -235.19494 -235.19494 -3.1798415 -7.518579 -7.8979443 5.8769988 -235.19494 0 2852900 -235.19497 -235.19497 2.8999617 4.5634061 4.7126568 -0.57617779 -235.19497 0 2853000 -235.19499 -235.19499 -5.5273121 -4.9354919 -4.910601 -6.7358433 -235.19499 0 2853100 -235.19501 -235.19501 -2.0556227 -4.2996468 -4.4974758 2.6302546 -235.19501 0 2853200 -235.19513 -235.19513 -2.6131347 -3.8894206 -4.0063553 0.056371771 -235.19513 0 2853300 -235.19521 -235.19521 -0.70360955 -1.1532875 -1.8182374 0.86069624 -235.19521 0 2853400 -235.19521 -235.19521 0.25126343 0.28627801 -0.073972699 0.54148498 -235.19521 0 2853500 -235.19521 -235.19521 -0.072596788 -0.0020718781 -0.10269102 -0.11302747 -235.19521 0 2853600 -235.19521 -235.19521 -0.0090837812 -0.0035928433 -0.012534311 -0.01112419 -235.19521 0 2853700 -235.19521 -235.19521 -0.01661938 -0.0063667889 -0.0078229775 -0.035668375 -235.19521 0 2853800 -235.19521 -235.19521 -0.0045347766 -0.0020753799 -0.0069688346 -0.0045601154 -235.19521 0 2853900 -235.19521 -235.19521 -0.00078780463 0.00069357073 -0.0020199707 -0.0010370139 -235.19521 0 2854000 -235.19521 -235.19521 1.6879672e-06 -6.6884404e-06 -2.2706535e-05 3.4458876e-05 -235.19521 0 2854100 -235.19521 -235.19521 3.7326335e-07 -8.9893832e-07 5.7458398e-07 1.4441444e-06 -235.19521 0 2854159 -235.19521 -235.19521 -3.242764e-09 -8.2978585e-09 4.2811814e-10 -1.8585516e-09 -235.19521 0 Loop time of 0.793532 on 1 procs for 1728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192064794 -235.195209792 -235.195209792 Force two-norm initial, final = 1.14762 1.89368e-11 Force max component initial, final = 0.917734 1.78277e-11 Final line search alpha, max atom move = 1 1.78277e-11 Iterations, force evaluations = 1728 3455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38528 | 0.38528 | 0.38528 | 0.0 | 48.55 Neigh | 0.27139 | 0.27139 | 0.27139 | 0.0 | 34.20 Comm | 0.050023 | 0.050023 | 0.050023 | 0.0 | 6.30 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.04 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.18 Other | | 0.08511 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1360 Dangerous builds = 1214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2854159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2854159 -235.19602 -235.19602 264.18538 203.45987 220.84236 368.25392 -235.19602 0 2854200 -235.19788 -235.19788 -8.922791 -4.9285054 -4.774803 -17.065065 -235.19788 0 2854300 -235.19802 -235.19802 -0.31535337 -0.4599081 0.20836724 -0.69451927 -235.19802 0 2854400 -235.19804 -235.19804 0.36294867 0.27198624 -0.087938033 0.9047978 -235.19804 0 2854500 -235.19804 -235.19804 -0.53639138 -0.71052153 -0.66666362 -0.231989 -235.19804 0 2854600 -235.19804 -235.19804 -0.0080300964 -0.0048248904 -0.010961777 -0.008303622 -235.19804 0 2854700 -235.19804 -235.19804 -0.023350489 -0.012096942 -0.03869399 -0.019260537 -235.19804 0 2854718 -235.19804 -235.19804 -0.0037239461 -0.0043396011 -0.0025577532 -0.0042744839 -235.19804 0 Loop time of 0.204549 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196023799 -235.19803907 -235.19803907 Force two-norm initial, final = 1.02521 1.97965e-05 Force max component initial, final = 0.791148 9.32641e-06 Final line search alpha, max atom move = 1 9.32641e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1322 | 0.1322 | 0.1322 | 0.0 | 64.63 Neigh | 0.030937 | 0.030937 | 0.030937 | 0.0 | 15.12 Comm | 0.011316 | 0.011316 | 0.011316 | 0.0 | 5.53 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.05 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.24 Other | | 0.02949 | | | 14.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 156 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2854718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2854718 -235.19959 -235.19959 241.47823 192.23951 202.44219 329.75299 -235.19959 0 2854800 -235.20089 -235.20089 6.5241079 3.6178674 3.5861645 12.368292 -235.20089 0 2854900 -235.20093 -235.20093 -7.7046409 -9.5798455 -9.6055748 -3.9285025 -235.20093 0 2855000 -235.20096 -235.20096 -3.163067 -1.0304949 -1.0050959 -7.4536102 -235.20096 0 2855100 -235.20107 -235.20107 -2.7769691 -5.0542433 -5.0878117 1.8111477 -235.20107 0 2855200 -235.20111 -235.20111 -5.2035505 -3.0559594 -3.0290612 -9.5256308 -235.20111 0 2855300 -235.20112 -235.20112 -0.04166114 0.028621561 -0.017132601 -0.13647238 -235.20112 0 2855400 -235.20112 -235.20112 -0.090840813 -0.18832292 -0.012904445 -0.071295074 -235.20112 0 2855500 -235.20112 -235.20112 0.026496951 0.044090183 -0.0083127054 0.043713376 -235.20112 0 2855600 -235.20112 -235.20112 0.020529094 0.026669669 0.027052575 0.0078650374 -235.20112 0 2855700 -235.20112 -235.20112 0.021111642 0.0077783278 0.015720317 0.03983628 -235.20112 0 2855800 -235.20112 -235.20112 0.091125533 0.0772684 -0.00051957463 0.19662777 -235.20112 0 2855900 -235.20112 -235.20112 0.037269204 -0.018007372 0.073481369 0.056333615 -235.20112 0 2856000 -235.20112 -235.20112 0.020140986 0.039087477 0.023158073 -0.0018225931 -235.20112 0 2856100 -235.20112 -235.20112 0.010687704 -0.0028052853 0.024845431 0.010022965 -235.20112 0 2856200 -235.20112 -235.20112 -4.1226749e-05 0.00068866246 6.5684789e-05 -0.00087802749 -235.20112 0 2856220 -235.20112 -235.20112 -4.0280318e-05 -5.9384932e-05 -2.4315923e-05 -3.71401e-05 -235.20112 0 Loop time of 0.583926 on 1 procs for 1502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199587523 -235.201118251 -235.201118251 Force two-norm initial, final = 0.932299 2.32549e-07 Force max component initial, final = 0.708675 1.27661e-07 Final line search alpha, max atom move = 1 1.27661e-07 Iterations, force evaluations = 1502 3004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31843 | 0.31843 | 0.31843 | 0.0 | 54.53 Neigh | 0.15974 | 0.15974 | 0.15974 | 0.0 | 27.36 Comm | 0.034883 | 0.034883 | 0.034883 | 0.0 | 5.97 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.05 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.20 Other | | 0.0694 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 808 Dangerous builds = 757 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2856220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2856220 -235.20294 -235.20294 201.17567 164.74601 168.11492 270.66609 -235.20294 0 2856300 -235.2039 -235.2039 -2.3862756 -3.4103718 -5.4741983 1.7257431 -235.2039 0 2856400 -235.20393 -235.20393 -0.33998278 -0.65006727 -0.0099857439 -0.35989534 -235.20393 0 2856500 -235.20393 -235.20393 0.24070241 0.35061618 0.25908667 0.11240438 -235.20393 0 2856600 -235.20393 -235.20393 0.0026492064 0.030071209 -0.0019201495 -0.02020344 -235.20393 0 2856700 -235.20393 -235.20393 -0.077573842 -0.13859435 -0.03246829 -0.061658891 -235.20393 0 2856800 -235.20393 -235.20393 -0.0020481947 -0.0017818742 -0.00029923333 -0.0040634764 -235.20393 0 2856900 -235.20393 -235.20393 -0.00040401667 -8.1725282e-05 -0.00066703902 -0.00046328572 -235.20393 0 2856977 -235.20393 -235.20393 1.4195522e-06 -5.6700448e-06 -5.0170484e-06 1.494575e-05 -235.20393 0 Loop time of 0.234741 on 1 procs for 757 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 = -235.202936579 -235.203933702 -235.203933702 Force two-norm initial, final = 0.77413 9.64775e-08 Force max component initial, final = 0.581869 3.21339e-08 Final line search alpha, max atom move = 0.5 1.60669e-08 Iterations, force evaluations = 757 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15987 | 0.15987 | 0.15987 | 0.0 | 68.11 Neigh | 0.027025 | 0.027025 | 0.027025 | 0.0 | 11.51 Comm | 0.012555 | 0.012555 | 0.012555 | 0.0 | 5.35 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.05 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.24 Other | | 0.03461 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2856977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2856977 -235.20542 -235.20542 136.24269 112.98281 113.66469 182.08056 -235.20542 0 2857000 -235.20578 -235.20578 6.7289311 5.0322395 5.0369147 10.117639 -235.20578 0 2857100 -235.20585 -235.20585 -3.2182942 -4.1946653 -4.1498758 -1.3103414 -235.20585 0 2857200 -235.20586 -235.20586 0.19067331 0.21299883 0.2068823 0.15213879 -235.20586 0 2857300 -235.20586 -235.20586 -0.061246769 -0.18031941 0.0096849211 -0.013105821 -235.20586 0 2857400 -235.20586 -235.20586 -0.097268974 -0.080418298 -0.070139366 -0.14124926 -235.20586 0 2857500 -235.20586 -235.20586 -0.0044349893 0.0046158769 -0.02016929 0.0022484451 -235.20586 0 2857531 -235.20586 -235.20586 0.0033462027 0.0039343076 -0.0056811318 0.011785432 -235.20586 0 Loop time of 0.182123 on 1 procs for 554 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 = -235.205417844 -235.205858353 -235.205858353 Force two-norm initial, final = 0.523588 3.17122e-05 Force max component initial, final = 0.39153 2.53446e-05 Final line search alpha, max atom move = 1 2.53446e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12068 | 0.12068 | 0.12068 | 0.0 | 66.26 Neigh | 0.025268 | 0.025268 | 0.025268 | 0.0 | 13.87 Comm | 0.0098186 | 0.0098186 | 0.0098186 | 0.0 | 5.39 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.07 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.24 Other | | 0.02579 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 136 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2857531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2857531 -235.20664 -235.20664 58.029908 47.699157 49.482383 76.908184 -235.20664 0 2857600 -235.20671 -235.20671 -1.0586127 0.80453423 0.79773772 -4.77811 -235.20671 0 2857700 -235.20671 -235.20671 -0.079306456 -0.14145251 -0.0089883649 -0.087478497 -235.20671 0 2857800 -235.20671 -235.20671 0.077245727 0.069241346 0.090191552 0.072304284 -235.20671 0 2857852 -235.20671 -235.20671 0.00077046254 -0.0029329342 -0.0034593533 0.008703675 -235.20671 0 Loop time of 0.111247 on 1 procs for 321 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206638516 -235.206712572 -235.206712572 Force two-norm initial, final = 0.222598 2.95542e-05 Force max component initial, final = 0.165405 1.87195e-05 Final line search alpha, max atom move = 1 1.87195e-05 Iterations, force evaluations = 321 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073579 | 0.073579 | 0.073579 | 0.0 | 66.14 Neigh | 0.015441 | 0.015441 | 0.015441 | 0.0 | 13.88 Comm | 0.0059819 | 0.0059819 | 0.0059819 | 0.0 | 5.38 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.04 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.25 Other | | 0.01593 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 88 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2857852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2857852 -235.20639 -235.20639 -20.425264 -16.619778 -17.770682 -26.885332 -235.20639 0 2857900 -235.2064 -235.2064 -0.56876511 -0.50630072 -0.4982226 -0.70177202 -235.2064 0 2858000 -235.2064 -235.2064 0.042849301 -0.013941903 0.0867003 0.055789505 -235.2064 0 2858100 -235.2064 -235.2064 0.11428331 0.25425051 0.058727219 0.029872217 -235.2064 0 2858200 -235.2064 -235.2064 0.065588881 0.090563033 0.14491102 -0.03870741 -235.2064 0 2858300 -235.2064 -235.2064 0.00021095841 0.001444285 0.0024809807 -0.0032923904 -235.2064 0 2858400 -235.2064 -235.2064 0.00013310721 -0.00035689579 0.00011441931 0.00064179813 -235.2064 0 2858435 -235.2064 -235.2064 1.529219e-06 -2.9284553e-05 -0.0002579223 0.00029179451 -235.2064 0 Loop time of 0.1707 on 1 procs for 583 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206390763 -235.206399522 -235.206399522 Force two-norm initial, final = 0.0782381 8.99865e-07 Force max component initial, final = 0.0578259 6.27593e-07 Final line search alpha, max atom move = 1 6.27593e-07 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12513 | 0.12513 | 0.12513 | 0.0 | 73.31 Neigh | 0.0090444 | 0.0090444 | 0.0090444 | 0.0 | 5.30 Comm | 0.0087309 | 0.0087309 | 0.0087309 | 0.0 | 5.11 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.07 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.29 Other | | 0.02719 | | | 15.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 40 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2858435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2858435 -235.20473 -235.20473 -102.51648 -85.738814 -86.732147 -135.07847 -235.20473 0 2858500 -235.20495 -235.20495 -3.5479536 -2.3991122 -2.398339 -5.8464096 -235.20495 0 2858600 -235.20496 -235.20496 -0.026542624 0.34153504 -0.48404187 0.062878961 -235.20496 0 2858700 -235.20496 -235.20496 -0.020209421 -0.0090595667 -0.021031967 -0.030536729 -235.20496 0 2858800 -235.20496 -235.20496 0.00016972282 -0.0068001163 0.0042636301 0.0030456547 -235.20496 0 2858900 -235.20496 -235.20496 0.015708996 0.017572985 0.015875123 0.01367888 -235.20496 0 2858910 -235.20496 -235.20496 0.0038260193 0.013426559 0.00066809084 -0.0026165925 -235.20496 0 Loop time of 0.153144 on 1 procs for 475 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204732831 -235.20496485 -235.20496485 Force two-norm initial, final = 0.392791 3.59754e-05 Force max component initial, final = 0.290524 2.88748e-05 Final line search alpha, max atom move = 1 2.88748e-05 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095237 | 0.095237 | 0.095237 | 0.0 | 62.19 Neigh | 0.028485 | 0.028485 | 0.028485 | 0.0 | 18.60 Comm | 0.0086825 | 0.0086825 | 0.0086825 | 0.0 | 5.67 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.06 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.24 Other | | 0.02027 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 148 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2858910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2858910 -235.20179 -235.20179 -178.73644 -150.16281 -150.87726 -235.16926 -235.20179 0 2859000 -235.20249 -235.20249 0.22449452 -3.593115 -3.610933 7.8775316 -235.20249 0 2859100 -235.20251 -235.20251 -1.8146458 -1.3264034 -1.5057053 -2.6118287 -235.20251 0 2859200 -235.20251 -235.20251 -0.22804048 -0.35128136 -0.12140911 -0.21143096 -235.20251 0 2859300 -235.20251 -235.20251 -0.047389432 -0.17551009 -0.017122307 0.050464096 -235.20251 0 2859400 -235.20251 -235.20251 -0.00049600211 -0.00082001404 -0.0012151258 0.00054713346 -235.20251 0 2859500 -235.20251 -235.20251 -0.0013714302 -0.0036412339 -0.0023605993 0.0018875426 -235.20251 0 2859600 -235.20251 -235.20251 -0.00048605553 -0.00035229343 -0.00020599651 -0.00089987666 -235.20251 0 2859700 -235.20251 -235.20251 5.4108439e-06 0.00011288723 -0.00014939347 5.2738776e-05 -235.20251 0 2859800 -235.20251 -235.20251 2.873755e-05 -1.2690809e-05 -1.4001913e-05 0.00011290537 -235.20251 0 2859874 -235.20251 -235.20251 -2.0825257e-05 2.2067376e-05 -8.081503e-05 -3.7281154e-06 -235.20251 0 Loop time of 0.29864 on 1 procs for 964 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 = -235.2017852 -235.202512832 -235.202512832 Force two-norm initial, final = 0.684559 2.23193e-07 Force max component initial, final = 0.505734 1.73766e-07 Final line search alpha, max atom move = 1 1.73766e-07 Iterations, force evaluations = 964 1927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19759 | 0.19759 | 0.19759 | 0.0 | 66.16 Neigh | 0.040856 | 0.040856 | 0.040856 | 0.0 | 13.68 Comm | 0.016343 | 0.016343 | 0.016343 | 0.0 | 5.47 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.05 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.25 Other | | 0.04298 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 210 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2859874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2859874 -235.19826 -235.19826 -227.17246 -185.89618 -195.04137 -300.57984 -235.19826 0 2859900 -235.19871 -235.19871 10.34227 22.28213 22.505901 -13.761222 -235.19871 0 2860000 -235.19919 -235.19919 -9.9407413 -8.2038306 -8.1708393 -13.447554 -235.19919 0 2860100 -235.1993 -235.1993 -2.5756686 -7.187243 -7.3021439 6.7623809 -235.1993 0 2860200 -235.19934 -235.19934 2.0814125 3.9017792 3.9501716 -1.6077132 -235.19934 0 2860300 -235.19936 -235.19936 -4.841541 -4.1918367 -4.1805162 -6.15227 -235.19936 0 2860400 -235.19938 -235.19938 -1.7914375 -3.8139298 -3.8660745 2.3056917 -235.19938 0 2860500 -235.19939 -235.19939 2.5823753 3.5076021 3.5339535 0.70557043 -235.19939 0 2860600 -235.19944 -235.19944 -3.6836845 -3.4135495 -3.4108316 -4.2266725 -235.19944 0 2860700 -235.19948 -235.19948 0.18482704 -2.5971588 1.60791 1.54373 -235.19948 0 2860800 -235.19948 -235.19948 -0.91107397 -0.51639443 0.34950987 -2.5663373 -235.19948 0 2860900 -235.19949 -235.19949 -0.09825928 0.024142112 -0.28430542 -0.034614533 -235.19949 0 2861000 -235.19949 -235.19949 -0.27124868 -0.30613756 -0.081036797 -0.42657169 -235.19949 0 2861100 -235.19949 -235.19949 -0.044102279 -0.038872166 -0.075664501 -0.017770168 -235.19949 0 2861200 -235.19949 -235.19949 -0.00081493576 -0.0022205514 -0.00089264287 0.00066838705 -235.19949 0 2861244 -235.19949 -235.19949 -0.0017678057 -0.0027432349 -0.001362293 -0.0011978893 -235.19949 0 Loop time of 0.711179 on 1 procs for 1370 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 = -235.198258743 -235.199485989 -235.199485989 Force two-norm initial, final = 0.870895 8.07114e-06 Force max component initial, final = 0.646259 5.89658e-06 Final line search alpha, max atom move = 1 5.89658e-06 Iterations, force evaluations = 1370 2740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31511 | 0.31511 | 0.31511 | 0.0 | 44.31 Neigh | 0.27855 | 0.27855 | 0.27855 | 0.0 | 39.17 Comm | 0.04594 | 0.04594 | 0.04594 | 0.0 | 6.46 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.03 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.16 Other | | 0.07018 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 1421 Dangerous builds = 1337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2861244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2861244 -235.19478 -235.19478 -254.15029 -202.19876 -219.19848 -341.05362 -235.19478 0 2861300 -235.1956 -235.1956 11.394077 21.835525 22.500685 -10.15398 -235.1956 0 2861400 -235.19625 -235.19625 3.062313 0.74549774 0.61219869 7.8292427 -235.19625 0 2861500 -235.19628 -235.19628 -6.9870538 -8.6493479 -8.7700657 -3.5417477 -235.19628 0 2861600 -235.19631 -235.19631 -3.28019 -1.1821496 -1.0646582 -7.5937623 -235.19631 0 2861700 -235.19633 -235.19633 3.6451793 2.2130791 2.1395 6.5829588 -235.19633 0 2861800 -235.19634 -235.19634 -4.3446038 -5.3704041 -5.4452392 -2.218168 -235.19634 0 2861900 -235.19635 -235.19635 -1.6025754 -0.19720542 -0.11654985 -4.4939709 -235.19635 0 2862000 -235.19636 -235.19636 2.9085444 1.8345892 1.7794486 5.1115954 -235.19636 0 2862100 -235.19637 -235.19637 -2.715203 -3.5319248 -3.5894354 -1.0242489 -235.19637 0 2862200 -235.19638 -235.19638 -0.81018902 0.4964981 0.57355173 -3.5006169 -235.19638 0 2862300 -235.19639 -235.19639 2.6812616 1.6532992 1.5997647 4.7907211 -235.19639 0 2862400 -235.19646 -235.19646 -2.395683 -3.574392 -0.00010783525 -3.6125491 -235.19646 0 2862500 -235.19647 -235.19647 0.72878698 0.9293423 0.48256655 0.77445211 -235.19647 0 2862600 -235.19647 -235.19647 0.080647851 0.79842088 -1.0910118 0.53453451 -235.19647 0 2862700 -235.19647 -235.19647 0.0067722886 0.037322345 0.015007956 -0.032013435 -235.19647 0 2862800 -235.19647 -235.19647 -0.0033240736 -0.0098043344 -0.016981547 0.01681366 -235.19647 0 2862900 -235.19647 -235.19647 0.02214603 0.023998561 0.033246454 0.0091930748 -235.19647 0 2863000 -235.19647 -235.19647 -5.638101e-06 8.770613e-05 -4.632701e-05 -5.8293423e-05 -235.19647 0 2863021 -235.19647 -235.19647 1.0912631e-05 0.0012530703 -0.00022656293 -0.00099376945 -235.19647 0 Loop time of 0.984777 on 1 procs for 1777 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 = -235.194783985 -235.196473224 -235.196473224 Force two-norm initial, final = 0.977234 3.67199e-06 Force max component initial, final = 0.733071 2.69252e-06 Final line search alpha, max atom move = 1 2.69252e-06 Iterations, force evaluations = 1777 3554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41514 | 0.41514 | 0.41514 | 0.0 | 42.16 Neigh | 0.40904 | 0.40904 | 0.40904 | 0.0 | 41.54 Comm | 0.064932 | 0.064932 | 0.064932 | 0.0 | 6.59 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.03 Modify | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.17 Other | | 0.09374 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1990 Dangerous builds = 1845 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2863021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2863021 -235.19198 -235.19198 -259.94976 -197.27525 -225.826 -356.74804 -235.19198 0 2863100 -235.19311 -235.19311 -22.57629 -9.8485211 -8.4793507 -49.400998 -235.19311 0 2863200 -235.19356 -235.19356 15.574437 12.43647 12.197019 22.089822 -235.19356 0 2863300 -235.1937 -235.1937 -11.456874 -14.605145 -15.036633 -4.7288438 -235.1937 0 2863400 -235.19376 -235.19376 -4.4760957 -1.836118 -1.5534598 -10.038709 -235.19376 0 2863500 -235.1938 -235.1938 4.9332793 3.0613715 2.8819727 8.8564935 -235.1938 0 2863600 -235.19382 -235.19382 -5.8520404 -7.1830075 -7.3718637 -3.0012498 -235.19382 0 2863700 -235.19384 -235.19384 -2.5693414 -0.79764837 -0.60669715 -6.3036787 -235.19384 0 2863800 -235.19397 -235.19397 -9.8454113 -11.007549 -11.203746 -7.3249387 -235.19397 0 2863900 -235.194 -235.194 1.4446685 2.806306 0.93579194 0.59190755 -235.194 0 2864000 -235.194 -235.194 0.19563251 0.42234221 -0.052813457 0.21736878 -235.194 0 2864100 -235.19401 -235.19401 0.022521478 -6.6022795e-05 0.023402648 0.044227808 -235.19401 0 2864200 -235.19401 -235.19401 -0.001851345 -0.0018167073 -0.001840438 -0.0018968896 -235.19401 0 2864202 -235.19401 -235.19401 0.00018820199 0.00011898437 9.1831952e-05 0.00035378965 -235.19401 0 Loop time of 0.673157 on 1 procs for 1181 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 = -235.191984887 -235.194006287 -235.194006287 Force two-norm initial, final = 1.00506 2.3554e-06 Force max component initial, final = 0.766554 7.60142e-07 Final line search alpha, max atom move = 0.5 3.80071e-07 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26877 | 0.26877 | 0.26877 | 0.0 | 39.93 Neigh | 0.29846 | 0.29846 | 0.29846 | 0.0 | 44.34 Comm | 0.045375 | 0.045375 | 0.045375 | 0.0 | 6.74 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.03 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.14 Other | | 0.05943 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1526 Dangerous builds = 1466 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2864202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2864202 -235.19213 -235.19213 -284.35032 -203.16425 -228.05151 -421.83521 -235.19213 0 2864300 -235.19593 -235.19593 -16.170792 -11.959076 -11.847783 -24.705517 -235.19593 0 2864400 -235.19609 -235.19609 -2.7224464 -8.9827215 -9.3566193 10.172002 -235.19609 0 2864500 -235.1962 -235.1962 3.1604286 7.2290968 7.5039557 -5.2517668 -235.1962 0 2864600 -235.19629 -235.19629 6.5325778 4.4795511 4.43865 10.679532 -235.19629 0 2864700 -235.19633 -235.19633 -7.3083131 -8.9846367 -9.1407892 -3.7995133 -235.19633 0 2864800 -235.19636 -235.19636 -3.7383035 -1.3791278 -1.2829605 -8.5528222 -235.19636 0 2864900 -235.19638 -235.19638 4.2791644 2.6638371 2.6228913 7.5507648 -235.19638 0 2865000 -235.19668 -235.19668 -2.1422919 -1.875603 -1.8792846 -2.6719881 -235.19668 0 2865100 -235.19668 -235.19668 0.0082024489 -0.51858747 0.017382074 0.52581274 -235.19668 0 2865200 -235.19668 -235.19668 0.20987237 0.17292004 0.29979181 0.15690526 -235.19668 0 2865300 -235.19668 -235.19668 -0.034723724 -0.038672753 -0.039245143 -0.026253275 -235.19668 0 2865400 -235.19668 -235.19668 -0.029804303 -0.044029858 -0.034877005 -0.010506045 -235.19668 0 2865500 -235.19668 -235.19668 -0.01899607 -0.01768828 -0.014591796 -0.024708134 -235.19668 0 2865600 -235.19668 -235.19668 -0.0029003472 -0.0022314001 -0.0036908937 -0.0027787477 -235.19668 0 2865700 -235.19668 -235.19668 0.0026976038 0.0054013476 0.003192906 -0.00050144214 -235.19668 0 2865800 -235.19668 -235.19668 0.00020760783 0.0011228793 -0.00019751846 -0.00030253737 -235.19668 0 2865900 -235.19668 -235.19668 -9.6098032e-06 0.00016006569 -9.0640667e-05 -9.8254432e-05 -235.19668 0 2866000 -235.19668 -235.19668 0.0002278808 0.00025285361 0.0002122016 0.00021858719 -235.19668 0 2866100 -235.19668 -235.19668 -6.861828e-05 -9.1304996e-05 -9.2150811e-05 -2.2399033e-05 -235.19668 0 2866200 -235.19668 -235.19668 3.7834362e-06 -1.6844958e-06 1.1939832e-05 1.0949727e-06 -235.19668 0 2866275 -235.19668 -235.19668 -5.4907801e-07 1.8059877e-06 -9.5048235e-07 -2.5027394e-06 -235.19668 0 Loop time of 0.897493 on 1 procs for 2073 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192134996 -235.196681161 -235.196681161 Force two-norm initial, final = 1.12488 6.95036e-09 Force max component initial, final = 0.906091 5.37629e-09 Final line search alpha, max atom move = 1 5.37629e-09 Iterations, force evaluations = 2073 4142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44913 | 0.44913 | 0.44913 | 0.0 | 50.04 Neigh | 0.29222 | 0.29222 | 0.29222 | 0.0 | 32.56 Comm | 0.055799 | 0.055799 | 0.055799 | 0.0 | 6.22 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.04 Modify | 0.0016918 | 0.0016918 | 0.0016918 | 0.0 | 0.19 Other | | 0.09831 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1496 Dangerous builds = 1442 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2866275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2866275 -235.20907 -235.20907 -290.5181 -181.38697 -216.06435 -474.10298 -235.20907 0 2866300 -235.21431 -235.21431 58.465219 138.01753 147.48261 -110.10448 -235.21431 0 2866400 -235.21557 -235.21557 -6.235711 -1.8389496 -1.3140526 -15.554131 -235.21557 0 2866500 -235.21561 -235.21561 5.6818745 3.5195259 3.3204183 10.205679 -235.21561 0 2866600 -235.21565 -235.21565 -7.5627661 -9.2331138 -9.5158555 -3.939329 -235.21565 0 2866700 -235.21569 -235.21569 -3.9081524 -1.5059452 -1.2483381 -8.9701738 -235.21569 0 2866800 -235.21571 -235.21571 4.4515609 2.7075439 2.5443253 8.1028134 -235.21571 0 2866900 -235.21574 -235.21574 -6.1020144 -7.4390215 -7.6654155 -3.2016062 -235.21574 0 2867000 -235.21576 -235.21576 -3.2171708 -1.1925781 -0.97534006 -7.4835943 -235.21576 0 2867100 -235.21578 -235.21578 3.7120164 2.284429 2.1508881 6.7007319 -235.21578 0 2867200 -235.2158 -235.2158 -5.0744068 -6.1546866 -6.3386873 -2.7298465 -235.2158 0 2867300 -235.21581 -235.21581 -2.3878634 -0.69333047 -0.50848301 -5.9617767 -235.21581 0 2867400 -235.21583 -235.21583 3.1427212 1.8426331 1.7179357 5.8675948 -235.21583 0 2867500 -235.21584 -235.21584 -4.3248012 -5.2561178 -5.4139427 -2.304343 -235.21584 0 2867600 -235.21585 -235.21585 -1.8484009 -0.38469288 -0.22337554 -4.9371342 -235.21585 0 2867700 -235.21586 -235.21586 2.8039018 1.6227217 1.508869 5.2801149 -235.21586 0 2867800 -235.21587 -235.21587 -3.6736938 -4.5195315 -4.6601111 -1.8414388 -235.21587 0 2867900 -235.21588 -235.21588 -1.4758139 -0.16222545 -0.015755895 -4.2494605 -235.21588 0 2868000 -235.21589 -235.21589 2.7978336 1.7768728 1.6822427 4.9343854 -235.21589 0 2868100 -235.2159 -235.2159 -3.069795 -3.8608985 -3.9885138 -1.3599726 -235.2159 0 2868200 -235.21591 -235.21591 -1.1735182 0.07088619 0.21175468 -3.8031955 -235.21591 0 2868300 -235.21592 -235.21592 2.5407508 1.5705433 1.4792332 4.5724759 -235.21592 0 2868400 -235.21592 -235.21592 -2.548145 -3.2718006 -3.385788 -0.98684633 -235.21592 0 2868500 -235.21593 -235.21593 -0.90537295 0.3248601 0.46658355 -3.5075625 -235.21593 0 2868600 -235.21594 -235.21594 2.1398173 1.1777463 1.0830923 4.1586134 -235.21594 0 2868700 -235.21604 -235.21604 12.379806 -1.9471054 -4.0295335 43.116056 -235.21604 0 2868800 -235.2161 -235.2161 -0.34864995 -0.63636392 0.31257735 -0.72216329 -235.2161 0 2868900 -235.2161 -235.2161 0.053150174 0.12265207 -0.020300452 0.057098905 -235.2161 0 2869000 -235.2161 -235.2161 0.03207381 0.072866292 0.093547899 -0.070192761 -235.2161 0 2869100 -235.2161 -235.2161 -0.13924449 -0.20028514 -0.066219779 -0.15122856 -235.2161 0 2869122 -235.2161 -235.2161 -0.014522703 -0.0082631634 -0.019820146 -0.015484798 -235.2161 0 Loop time of 1.82287 on 1 procs for 2847 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 = -235.209068761 -235.216102774 -235.216102774 Force two-norm initial, final = 1.19408 6.54808e-05 Force max component initial, final = 1.01789 4.25266e-05 Final line search alpha, max atom move = 1 4.25266e-05 Iterations, force evaluations = 2847 5694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68731 | 0.68731 | 0.68731 | 0.0 | 37.70 Neigh | 0.85953 | 0.85953 | 0.85953 | 0.0 | 47.15 Comm | 0.12235 | 0.12235 | 0.12235 | 0.0 | 6.71 Output | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.03 Modify | 0.0023434 | 0.0023434 | 0.0023434 | 0.0 | 0.13 Other | | 0.1508 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 4272 Dangerous builds = 3943 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2869122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2869122 -235.24276 -235.24276 -238.55011 -119.33261 -178.15294 -418.16478 -235.24276 0 2869200 -235.24752 -235.24752 7.9436978 12.707677 14.572765 -3.4493482 -235.24752 0 2869300 -235.24772 -235.24772 -15.223117 -13.516186 -13.119248 -19.033917 -235.24772 0 2869400 -235.24785 -235.24785 -5.3824665 -10.415738 -12.29092 6.5592589 -235.24785 0 2869500 -235.24795 -235.24795 4.675157 7.2178885 8.22445 -1.4168675 -235.24795 0 2869600 -235.24802 -235.24802 -9.335439 -8.3373454 -8.1088635 -11.560108 -235.24802 0 2869700 -235.24807 -235.24807 -3.640405 -6.9542452 -8.1991401 4.2321702 -235.24807 0 2869800 -235.24811 -235.24811 3.2453014 4.9697987 5.6527727 -0.88666726 -235.24811 0 2869900 -235.24815 -235.24815 -6.7705489 -6.0627325 -5.9029898 -8.3459242 -235.24815 0 2870000 -235.24817 -235.24817 -2.7907283 -5.2933257 -6.2384706 3.1596113 -235.24817 0 2870100 -235.2482 -235.2482 2.5341333 3.8994561 4.4388879 -0.73594404 -235.2482 0 2870200 -235.24822 -235.24822 -5.2481804 -4.6426523 -4.497896 -6.6039928 -235.24822 0 2870300 -235.24824 -235.24824 -1.9849775 -3.8889722 -4.6080837 2.5421234 -235.24824 0 2870400 -235.24825 -235.24825 2.3384127 3.4872172 3.9438064 -0.41578558 -235.24825 0 2870500 -235.24827 -235.24827 -4.3419012 -3.7859915 -3.6462771 -5.5934352 -235.24827 0 2870600 -235.24828 -235.24828 -1.8490011 -3.505402 -4.1339673 2.092366 -235.24828 0 2870700 -235.2483 -235.2483 2.3437539 3.262677 3.6348856 0.13369924 -235.2483 0 2870800 -235.24831 -235.24831 -3.6614549 -3.1491263 -3.0154069 -4.8198314 -235.24831 0 2870900 -235.24832 -235.24832 -1.6181667 -3.097779 -3.6594847 1.9027635 -235.24832 0 2871000 -235.24833 -235.24833 2.4381566 3.1917893 3.504725 0.61795554 -235.24833 0 2871100 -235.24833 -235.24833 -3.0527627 -2.5455545 -2.4047516 -4.2079818 -235.24833 0 2871200 -235.24834 -235.24834 -1.4394701 -2.7633853 -3.2663871 1.7113622 -235.24834 0 2871300 -235.24835 -235.24835 2.6760828 3.2952826 3.5624495 1.1705164 -235.24835 0 2871400 -235.24836 -235.24836 -2.7973469 -2.2334058 -2.0681401 -4.0904949 -235.24836 0 2871500 -235.24837 -235.24837 -1.4144501 -2.5902284 -3.0393882 1.3862661 -235.24837 0 2871600 -235.24837 -235.24837 6.5651826 7.2255145 7.5650785 4.9049548 -235.24837 0 2871700 -235.24852 -235.24852 0.73873628 -1.6454317 0.49163706 3.3700035 -235.24852 0 2871800 -235.24853 -235.24853 0.092596131 0.34596466 -0.18640653 0.11823027 -235.24853 0 2871900 -235.24853 -235.24853 -0.15411488 -0.084183576 -0.30323196 -0.074929103 -235.24853 0 2872000 -235.24853 -235.24853 -0.0033667923 0.042379256 0.016776275 -0.069255907 -235.24853 0 2872100 -235.24853 -235.24853 -0.01180741 4.3001145e-05 -0.039508706 0.0040434761 -235.24853 0 2872200 -235.24853 -235.24853 -0.019192956 -0.061948413 0.0086746553 -0.0043051106 -235.24853 0 2872300 -235.24853 -235.24853 -0.0099147638 0.03790406 -0.02652919 -0.041119162 -235.24853 0 2872378 -235.24853 -235.24853 -0.0021321387 -0.0065528974 0.0038888893 -0.0037324081 -235.24853 0 Loop time of 1.80563 on 1 procs for 3256 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 = -235.242760974 -235.248529896 -235.248529896 Force two-norm initial, final = 1.01787 1.93678e-05 Force max component initial, final = 0.897316 1.40504e-05 Final line search alpha, max atom move = 1 1.40504e-05 Iterations, force evaluations = 3256 6512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7282 | 0.7282 | 0.7282 | 0.0 | 40.33 Neigh | 0.78913 | 0.78913 | 0.78913 | 0.0 | 43.70 Comm | 0.12499 | 0.12499 | 0.12499 | 0.0 | 6.92 Output | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.03 Modify | 0.0024989 | 0.0024989 | 0.0024989 | 0.0 | 0.14 Other | | 0.1603 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 4228 Dangerous builds = 3792 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2872378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2872378 -235.28528 -235.28528 -242.66362 -114.37521 -178.25261 -435.36306 -235.28528 0 2872400 -235.29011 -235.29011 -22.849853 -46.368619 -35.274428 13.093488 -235.29011 0 2872500 -235.29087 -235.29087 11.718755 16.833611 20.641847 -2.3191938 -235.29087 0 2872600 -235.29122 -235.29122 -18.897477 -17.147698 -16.313221 -23.231513 -235.29122 0 2872700 -235.2914 -235.2914 -7.2562084 -12.518641 -16.423449 7.1734652 -235.2914 0 2872800 -235.29155 -235.29155 5.1646116 7.2424574 8.880761 -0.62938352 -235.29155 0 2872900 -235.29163 -235.29163 -9.8933521 -9.016729 -8.5786171 -12.08471 -235.29163 0 2873000 -235.29169 -235.29169 -4.440118 -7.5752998 -9.9460197 4.2009655 -235.29169 0 2873100 -235.29186 -235.29186 -9.4799379 -8.5030285 -7.9499041 -11.986881 -235.29186 0 2873200 -235.29214 -235.29214 0.13958607 1.778413 10.105116 -11.464771 -235.29214 0 2873300 -235.29219 -235.29219 -0.75593777 0.51210968 -1.5008708 -1.2790522 -235.29219 0 2873400 -235.29219 -235.29219 -0.24043428 -0.38452916 -0.15971388 -0.1770598 -235.29219 0 2873500 -235.29219 -235.29219 0.1199542 -0.07527782 0.20097692 0.2341635 -235.29219 0 2873600 -235.29219 -235.29219 0.0075551543 0.0033795843 0.0056054811 0.013680397 -235.29219 0 2873601 -235.29219 -235.29219 -0.0039339735 -0.0089805271 -0.0065440553 0.0037226619 -235.29219 0 Loop time of 0.638008 on 1 procs for 1223 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.285282468 -235.292189817 -235.292189817 Force two-norm initial, final = 1.05043 2.65244e-05 Force max component initial, final = 0.933776 1.92442e-05 Final line search alpha, max atom move = 1 1.92442e-05 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27564 | 0.27564 | 0.27564 | 0.0 | 43.20 Neigh | 0.25829 | 0.25829 | 0.25829 | 0.0 | 40.48 Comm | 0.042431 | 0.042431 | 0.042431 | 0.0 | 6.65 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.15 Other | | 0.06049 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1372 Dangerous builds = 1203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2873601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2873601 -235.3348 -235.3348 -193.13129 -75.384229 -135.38206 -368.62757 -235.3348 0 2873700 -235.33904 -235.33904 8.1509521 5.5494217 3.0425774 15.860857 -235.33904 0 2873800 -235.33911 -235.33911 -10.648252 -12.241459 -14.288137 -5.4151599 -235.33911 0 2873900 -235.33917 -235.33917 -3.9565168 -2.1548895 -0.32792239 -9.3867384 -235.33917 0 2874000 -235.33921 -235.33921 4.7522541 2.9562175 1.2143251 10.08622 -235.33921 0 2874100 -235.33925 -235.33925 -7.2705093 -8.3631294 -9.7456423 -3.7027561 -235.33925 0 2874200 -235.33928 -235.33928 -2.8271138 -1.5343486 -0.23796878 -6.709024 -235.33928 0 2874300 -235.3393 -235.3393 3.6916509 2.437318 1.23222 7.4054148 -235.3393 0 2874400 -235.33932 -235.33932 -5.3575892 -6.1215812 -7.0963046 -2.8548819 -235.33932 0 2874500 -235.33934 -235.33934 -2.3784622 -1.2470426 -0.11150084 -5.7768431 -235.33934 0 2874600 -235.33935 -235.33935 3.1400849 2.2378232 1.3822243 5.8002072 -235.33935 0 2874700 -235.33936 -235.33936 -4.2630068 -4.8487129 -5.6024301 -2.3378773 -235.33936 0 2874800 -235.33937 -235.33937 -1.7787466 -0.8276822 0.13457946 -4.6431372 -235.33937 0 2874900 -235.33938 -235.33938 2.8293084 2.058459 1.3296936 5.0997724 -235.33938 0 2875000 -235.33939 -235.33939 -3.3870174 -3.9143902 -4.5800469 -1.6666153 -235.33939 0 2875100 -235.3394 -235.3394 -1.3300463 -0.47488124 0.39932621 -3.9145838 -235.3394 0 2875200 -235.33941 -235.33941 2.6062036 1.9254293 1.2834752 4.6097061 -235.33941 0 2875300 -235.33942 -235.33942 -2.6550986 -3.1293307 -3.7165562 -1.1194088 -235.33942 0 2875400 -235.33945 -235.33945 4.7352334 10.101426 16.148792 -12.044518 -235.33945 0 2875500 -235.33957 -235.33957 -0.12049991 -0.16448455 -0.21731289 0.020297712 -235.33957 0 2875600 -235.33957 -235.33957 -0.045365766 0.0011311399 0.050063174 -0.18729161 -235.33957 0 2875700 -235.33957 -235.33957 -0.031987451 -0.04064366 -0.056450536 0.0011318422 -235.33957 0 2875800 -235.33957 -235.33957 -0.027615797 -0.018202676 -0.025750002 -0.038894714 -235.33957 0 2875856 -235.33957 -235.33957 -0.0059058899 -0.007982715 -0.010447512 0.00071255767 -235.33957 0 Loop time of 1.28633 on 1 procs for 2255 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334804037 -235.339574613 -235.339574613 Force two-norm initial, final = 0.868024 3.12374e-05 Force max component initial, final = 0.790242 2.23908e-05 Final line search alpha, max atom move = 1 2.23908e-05 Iterations, force evaluations = 2255 4510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50577 | 0.50577 | 0.50577 | 0.0 | 39.32 Neigh | 0.58063 | 0.58063 | 0.58063 | 0.0 | 45.14 Comm | 0.087451 | 0.087451 | 0.087451 | 0.0 | 6.80 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.03 Modify | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.14 Other | | 0.1104 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 3089 Dangerous builds = 2767 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2875856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2875856 -235.37952 -235.37952 -161.40206 -83.691934 -86.477192 -314.03704 -235.37952 0 2875900 -235.38259 -235.38259 -9.5669953 -14.050011 -19.812008 5.1610326 -235.38259 0 2876000 -235.38274 -235.38274 5.6758285 7.4825017 9.9173266 -0.37234273 -235.38274 0 2876100 -235.38282 -235.38282 -10.043304 -9.2705971 -8.6463049 -12.21301 -235.38282 0 2876200 -235.38288 -235.38288 -4.4623517 -7.0421265 -10.365275 4.0203467 -235.38288 0 2876300 -235.38293 -235.38293 3.3517771 4.3723697 5.7721181 -0.089156623 -235.38293 0 2876400 -235.38296 -235.38296 -6.3953496 -5.9128441 -5.5198815 -7.7533232 -235.38296 0 2876500 -235.38299 -235.38299 -2.8787386 -4.597273 -6.8292152 2.7902724 -235.38299 0 2876600 -235.38301 -235.38301 2.4185991 3.1955391 4.2592661 -0.19900795 -235.38301 0 2876700 -235.38302 -235.38302 -4.5507238 -4.1507313 -3.7981192 -5.7033209 -235.38302 0 2876800 -235.38304 -235.38304 -1.8487395 -3.0598855 -4.6354321 2.1490991 -235.38304 0 2876900 -235.38305 -235.38305 2.1579327 2.7902682 3.6632923 0.020237478 -235.38305 0 2877000 -235.38306 -235.38306 -3.5091432 -3.1483521 -2.8099371 -4.5691403 -235.38306 0 2877100 -235.38307 -235.38307 -1.4988381 -2.5223099 -3.8557211 1.8815168 -235.38307 0 2877200 -235.38308 -235.38308 2.3511008 2.8341484 3.5254666 0.69368738 -235.38308 0 2877300 -235.38309 -235.38309 -2.8346217 -2.4616801 -2.085114 -3.9570711 -235.38309 0 2877400 -235.3831 -235.3831 -1.3431506 -2.2084899 -3.3412318 1.52027 -235.3831 0 2877500 -235.3831 -235.3831 2.9325282 3.2773596 3.813919 1.7063061 -235.3831 0 2877600 -235.38311 -235.38311 -2.6064306 -2.183001 -1.7347186 -3.9015722 -235.38311 0 2877700 -235.38323 -235.38323 3.0629413 7.308976 -1.9483579 3.8282057 -235.38323 0 2877800 -235.38323 -235.38323 -0.060202496 -0.27304836 -0.20620754 0.29864841 -235.38323 0 2877900 -235.38323 -235.38323 -0.07462515 -0.054814616 -0.1557774 -0.013283432 -235.38323 0 2878000 -235.38323 -235.38323 0.014416939 0.014772781 0.013918715 0.01455932 -235.38323 0 2878100 -235.38323 -235.38323 -0.0033505296 -0.002120156 -0.0032848122 -0.0046466206 -235.38323 0 2878200 -235.38323 -235.38323 -0.0029446706 0.00085218205 -0.0052467314 -0.0044394625 -235.38323 0 2878210 -235.38323 -235.38323 -0.0034701719 -0.0045077493 -0.0032257574 -0.0026770091 -235.38323 0 Loop time of 1.31151 on 1 procs for 2354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.379515162 -235.38323325 -235.38323325 Force two-norm initial, final = 0.730852 2.1048e-05 Force max component initial, final = 0.672949 9.65443e-06 Final line search alpha, max atom move = 1 9.65443e-06 Iterations, force evaluations = 2354 4707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52423 | 0.52423 | 0.52423 | 0.0 | 39.97 Neigh | 0.58053 | 0.58053 | 0.58053 | 0.0 | 44.26 Comm | 0.088621 | 0.088621 | 0.088621 | 0.0 | 6.76 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.03 Modify | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 0.14 Other | | 0.1159 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 3032 Dangerous builds = 2720 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2878210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2878210 -235.4173 -235.4173 -119.03026 -83.194915 -21.56977 -252.3261 -235.4173 0 2878300 -235.41927 -235.41927 -19.698885 -10.624236 -3.3426536 -45.129766 -235.41927 0 2878400 -235.41986 -235.41986 13.995002 8.8574036 4.4123972 28.715205 -235.41986 0 2878500 -235.42006 -235.42006 -14.581134 -16.874821 -19.359411 -7.509171 -235.42006 0 2878600 -235.42015 -235.42015 -4.7255155 -2.6612689 -0.74235399 -10.772924 -235.42015 0 2878700 -235.4202 -235.4202 4.7822238 2.9749837 1.2892813 10.082406 -235.4202 0 2878800 -235.42023 -235.42023 -6.946793 -8.0262403 -9.2317872 -3.5823516 -235.42023 0 2878900 -235.42026 -235.42026 -2.7828492 -1.5165606 -0.30317412 -6.528813 -235.42026 0 2879000 -235.42032 -235.42032 -3.4796944 -4.0231599 -4.637824 -1.7780995 -235.42032 0 2879100 -235.42033 -235.42033 -1.339023 -0.49439501 0.33466716 -3.8573411 -235.42033 0 2879200 -235.42033 -235.42033 2.5901997 1.9472374 1.3478153 4.4755465 -235.42033 0 2879300 -235.42034 -235.42034 -2.4534079 -2.9158599 -3.4308347 -1.0135292 -235.42034 0 2879400 -235.42035 -235.42035 -0.83473347 0.010165093 0.85165508 -3.3660206 -235.42035 0 2879500 -235.42035 -235.42035 4.0353769 3.352243 2.7372951 6.0165926 -235.42035 0 2879600 -235.42045 -235.42045 -0.56519006 0.24813912 -0.5127028 -1.4310065 -235.42045 0 2879700 -235.42045 -235.42045 -0.97810307 -1.7886463 -1.6098903 0.46422733 -235.42045 0 2879800 -235.42045 -235.42045 -0.19091295 -0.36686575 -0.075302443 -0.13057066 -235.42045 0 2879900 -235.42045 -235.42045 -0.21499373 -0.068817181 -0.45622041 -0.11994359 -235.42045 0 2880000 -235.42045 -235.42045 -0.077719208 -0.072281593 -0.15937475 -0.0015012793 -235.42045 0 2880100 -235.42045 -235.42045 0.011671886 0.035293662 0.012175205 -0.012453208 -235.42045 0 2880200 -235.42045 -235.42045 -0.0053176426 -0.0080600581 -0.0096945101 0.0018016402 -235.42045 0 2880300 -235.42045 -235.42045 -0.030856671 -0.031834791 -0.050088969 -0.010646254 -235.42045 0 2880359 -235.42045 -235.42045 -0.009683184 -0.0078867567 0.0001696831 -0.021332478 -235.42045 0 Loop time of 1.06282 on 1 procs for 2149 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 = -235.417298868 -235.420452382 -235.420452382 Force two-norm initial, final = 0.582091 4.90366e-05 Force max component initial, final = 0.540533 4.57168e-05 Final line search alpha, max atom move = 1 4.57168e-05 Iterations, force evaluations = 2149 4297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46218 | 0.46218 | 0.46218 | 0.0 | 43.49 Neigh | 0.42605 | 0.42605 | 0.42605 | 0.0 | 40.09 Comm | 0.070441 | 0.070441 | 0.070441 | 0.0 | 6.63 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.03 Modify | 0.0016901 | 0.0016901 | 0.0016901 | 0.0 | 0.16 Other | | 0.1021 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2234 Dangerous builds = 1992 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2880359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2880359 -235.44657 -235.44657 -66.670565 -48.561058 25.268098 -176.71874 -235.44657 0 2880400 -235.44835 -235.44835 4.3700113 6.5204351 7.8597943 -1.2701955 -235.44835 0 2880500 -235.44846 -235.44846 -9.1473173 -8.3266471 -7.8930893 -11.222215 -235.44846 0 2880600 -235.4485 -235.4485 -2.9561889 -5.2965795 -6.8777482 3.3057612 -235.4485 0 2880700 -235.44852 -235.44852 2.2042744 3.3236736 4.0868482 -0.79769871 -235.44852 0 2880800 -235.44862 -235.44862 -0.5869801 -0.28132588 -0.076396964 -1.4032175 -235.44862 0 2880900 -235.44864 -235.44864 0.74217291 0.69789587 0.88415108 0.64447179 -235.44864 0 2881000 -235.44865 -235.44865 0.11593651 -0.21247694 0.26328964 0.29699684 -235.44865 0 2881100 -235.44865 -235.44865 -0.048948358 -0.053212356 -0.050860152 -0.042772567 -235.44865 0 2881144 -235.44865 -235.44865 -0.0022704509 -0.0011929897 -0.012158287 0.0065399237 -235.44865 0 Loop time of 0.378877 on 1 procs for 785 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 = -235.446571692 -235.448649213 -235.448649213 Force two-norm initial, final = 0.406725 3.04609e-05 Force max component initial, final = 0.378478 2.60251e-05 Final line search alpha, max atom move = 1 2.60251e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17105 | 0.17105 | 0.17105 | 0.0 | 45.15 Neigh | 0.14451 | 0.14451 | 0.14451 | 0.0 | 38.14 Comm | 0.024827 | 0.024827 | 0.024827 | 0.0 | 6.55 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.16 Other | | 0.03775 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 745 Dangerous builds = 653 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2881144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2881144 -235.46401 -235.46401 -13.765046 -21.71103 54.599552 -74.18366 -235.46401 0 2881200 -235.46454 -235.46454 -2.5606776 -2.2819984 -2.2061891 -3.1938453 -235.46454 0 2881300 -235.46457 -235.46457 -1.2538869 0.61193705 -1.2220989 -3.1514987 -235.46457 0 2881400 -235.46457 -235.46457 -0.089510449 -0.084600309 -0.1014494 -0.082481635 -235.46457 0 2881500 -235.46457 -235.46457 0.043048696 0.065883437 0.013693352 0.049569298 -235.46457 0 2881600 -235.46457 -235.46457 -0.0020729207 -0.013121431 0.003517065 0.0033856034 -235.46457 0 2881642 -235.46457 -235.46457 0.0031719421 0.0035108109 0.001540202 0.0044648134 -235.46457 0 Loop time of 0.156627 on 1 procs for 498 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 = -235.464013039 -235.464569317 -235.464569317 Force two-norm initial, final = 0.208228 1.37286e-05 Force max component initial, final = 0.158861 9.5641e-06 Final line search alpha, max atom move = 1 9.5641e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098272 | 0.098272 | 0.098272 | 0.0 | 62.74 Neigh | 0.027975 | 0.027975 | 0.027975 | 0.0 | 17.86 Comm | 0.0090101 | 0.0090101 | 0.0090101 | 0.0 | 5.75 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.05 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.22 Other | | 0.02095 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 156 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2881642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2881642 -235.46743 -235.46743 34.245153 -1.9659015 65.721865 38.979496 -235.46743 0 2881700 -235.4675 -235.4675 -1.9236276 -1.9000288 -1.7353881 -2.1354658 -235.4675 0 2881800 -235.4675 -235.4675 0.070765723 0.10305827 0.038674669 0.070564236 -235.4675 0 2881850 -235.4675 -235.4675 0.016483603 0.01224772 0.015991406 0.021211682 -235.4675 0 Loop time of 0.061677 on 1 procs for 208 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 = -235.467432351 -235.467498564 -235.467498564 Force two-norm initial, final = 0.164022 8.07864e-05 Force max component initial, final = 0.140738 4.54252e-05 Final line search alpha, max atom move = 1 4.54252e-05 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040989 | 0.040989 | 0.040989 | 0.0 | 66.46 Neigh | 0.0084763 | 0.0084763 | 0.0084763 | 0.0 | 13.74 Comm | 0.0033545 | 0.0033545 | 0.0033545 | 0.0 | 5.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.04 Modify | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.25 Other | | 0.008679 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 46 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2881850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2881850 -235.46202 -235.46202 72.535162 20.756218 63.465314 133.38396 -235.46202 0 2881900 -235.46291 -235.46291 -3.9947255 -8.8054583 -8.1600816 4.9813633 -235.46291 0 2882000 -235.46296 -235.46296 2.7467336 4.9612455 4.6129539 -1.3339987 -235.46296 0 2882100 -235.46299 -235.46299 -5.5363933 -4.8787563 -4.9749964 -6.7554273 -235.46299 0 2882200 -235.46301 -235.46301 -1.9095079 -4.1560489 -3.8187664 2.2462915 -235.46301 0 2882300 -235.46302 -235.46302 2.2105733 3.3877098 3.2072275 0.036782717 -235.46302 0 2882400 -235.46303 -235.46303 -3.0862525 -2.5002807 -2.5846904 -4.1737862 -235.46303 0 2882500 -235.46304 -235.46304 -1.2669244 -2.7943074 -2.5663203 1.5598545 -235.46304 0 2882600 -235.46305 -235.46305 2.8816087 3.7889015 3.6499067 1.2060179 -235.46305 0 2882700 -235.4631 -235.4631 0.7912881 0.28647136 0.7262479 1.361145 -235.4631 0 2882800 -235.46311 -235.46311 -1.3393446 -1.30716 -1.6072698 -1.103604 -235.46311 0 2882900 -235.46311 -235.46311 0.41445382 0.40966738 0.47278425 0.36090984 -235.46311 0 2883000 -235.46311 -235.46311 -0.00037932741 0.0063519816 0.0014618394 -0.0089518032 -235.46311 0 2883100 -235.46311 -235.46311 2.0903992e-06 1.2763573e-06 1.292415e-06 3.7024253e-06 -235.46311 0 2883200 -235.46311 -235.46311 1.4496696e-06 1.5983143e-06 3.4536151e-06 -7.0292065e-07 -235.46311 0 2883300 -235.46311 -235.46311 9.5424338e-08 -4.5722252e-08 3.4539159e-07 -1.3396318e-08 -235.46311 0 2883400 -235.46311 -235.46311 4.0368148e-07 4.3701677e-07 4.9424711e-07 2.7978055e-07 -235.46311 0 2883500 -235.46311 -235.46311 2.045029e-09 -4.8997946e-09 2.2948325e-09 8.740049e-09 -235.46311 0 Loop time of 0.712773 on 1 procs for 1650 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462019069 -235.463114074 -235.463114074 Force two-norm initial, final = 0.325249 2.34468e-11 Force max component initial, final = 0.285654 1.8714e-11 Final line search alpha, max atom move = 1 1.8714e-11 Iterations, force evaluations = 1650 3296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34532 | 0.34532 | 0.34532 | 0.0 | 48.45 Neigh | 0.24225 | 0.24225 | 0.24225 | 0.0 | 33.99 Comm | 0.046403 | 0.046403 | 0.046403 | 0.0 | 6.51 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.04 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.19 Other | | 0.07721 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 1346 Dangerous builds = 1197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2883500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2883500 -235.45477 -235.45477 56.902636 3.7332461 46.30078 120.67388 -235.45477 0 2883600 -235.45565 -235.45565 -0.26356019 -0.1971356 -0.17706625 -0.41647873 -235.45565 0 2883700 -235.45566 -235.45566 0.5132451 0.36329194 0.91254418 0.26389917 -235.45566 0 2883800 -235.45567 -235.45567 -0.0025349858 -0.061970496 0.11121684 -0.056851301 -235.45567 0 2883900 -235.45567 -235.45567 -0.099550271 -0.057700349 -0.096321673 -0.14462879 -235.45567 0 2884000 -235.45567 -235.45567 -0.0090611241 -0.015003591 0.0016020053 -0.013781787 -235.45567 0 2884100 -235.45567 -235.45567 -0.022443804 0.014723535 -0.048015265 -0.03403968 -235.45567 0 2884200 -235.45567 -235.45567 -0.0027518886 0.00068117568 0.0026297214 -0.011566563 -235.45567 0 2884216 -235.45567 -235.45567 0.0064980806 0.011055515 0.0099658269 -0.0015271002 -235.45567 0 Loop time of 0.202538 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 = energy tolerance Energy initial, next-to-last, final = -235.454770626 -235.455665241 -235.455665241 Force two-norm initial, final = 0.283371 3.76468e-05 Force max component initial, final = 0.258477 2.36889e-05 Final line search alpha, max atom move = 1 2.36889e-05 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13619 | 0.13619 | 0.13619 | 0.0 | 67.24 Neigh | 0.024392 | 0.024392 | 0.024392 | 0.0 | 12.04 Comm | 0.011099 | 0.011099 | 0.011099 | 0.0 | 5.48 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.05 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.26 Other | | 0.03024 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 128 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2884216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2884216 -235.44229 -235.44229 2.2767431 -55.445412 19.364163 42.911479 -235.44229 0 2884300 -235.44248 -235.44248 0.068066706 0.035032038 -0.0058411883 0.17500927 -235.44248 0 2884400 -235.44248 -235.44248 0.10428995 0.36741081 -0.22847688 0.17393594 -235.44248 0 2884500 -235.44248 -235.44248 -0.0019803123 0.00197104 0.020182423 -0.0280944 -235.44248 0 2884600 -235.44248 -235.44248 0.00016253956 8.2453952e-05 0.00021659643 0.00018856829 -235.44248 0 2884669 -235.44248 -235.44248 -3.3941542e-05 -0.0001165057 -4.7382212e-05 6.2063282e-05 -235.44248 0 Loop time of 0.139895 on 1 procs for 453 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 = -235.442285887 -235.442481462 -235.442481462 Force two-norm initial, final = 0.158502 3.37052e-07 Force max component initial, final = 0.118774 2.49672e-07 Final line search alpha, max atom move = 1 2.49672e-07 Iterations, force evaluations = 453 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098404 | 0.098404 | 0.098404 | 0.0 | 70.34 Neigh | 0.010966 | 0.010966 | 0.010966 | 0.0 | 7.84 Comm | 0.0074356 | 0.0074356 | 0.0074356 | 0.0 | 5.32 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.05 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.26 Other | | 0.02267 | | | 16.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2884669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2884669 -235.45159 -235.45159 -59.558828 -21.001324 -37.749243 -119.92592 -235.45159 0 2884700 -235.45186 -235.45186 9.1475895 18.101265 15.793991 -6.4524873 -235.45186 0 2884800 -235.45216 -235.45216 -14.354864 -12.35249 -12.796059 -17.916044 -235.45216 0 2884900 -235.45225 -235.45225 -3.3115743 -7.8725522 -6.6519861 4.5898154 -235.45225 0 2885000 -235.45229 -235.45229 2.2284317 4.2211733 3.681285 -1.2171631 -235.45229 0 2885100 -235.45236 -235.45236 -2.8605849 0.96383048 0.41316763 -9.9587528 -235.45236 0 2885200 -235.45237 -235.45237 0.023569729 -0.043953293 0.10174025 0.012922235 -235.45237 0 2885300 -235.45237 -235.45237 0.035156772 0.041863867 0.072843249 -0.0092368002 -235.45237 0 2885400 -235.45237 -235.45237 0.0255496 0.1275131 -0.034912668 -0.015951631 -235.45237 0 2885500 -235.45237 -235.45237 -0.010328529 -0.00749653 -0.013595617 -0.0098934399 -235.45237 0 2885600 -235.45237 -235.45237 -7.1545989e-06 -2.6004626e-06 2.3298448e-05 -4.2161782e-05 -235.45237 0 2885700 -235.45237 -235.45237 -1.1129682e-07 1.8746184e-08 -2.3579094e-08 -3.2905756e-07 -235.45237 0 2885757 -235.45237 -235.45237 -1.0450315e-08 -1.9306379e-08 -8.6331033e-09 -3.4114637e-09 -235.45237 0 Loop time of 0.501176 on 1 procs for 1088 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.451586074 -235.452374059 -235.452374059 Force two-norm initial, final = 0.27859 4.78219e-11 Force max component initial, final = 0.256901 4.13465e-11 Final line search alpha, max atom move = 1 4.13465e-11 Iterations, force evaluations = 1088 2175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25572 | 0.25572 | 0.25572 | 0.0 | 51.02 Neigh | 0.15314 | 0.15314 | 0.15314 | 0.0 | 30.56 Comm | 0.031514 | 0.031514 | 0.031514 | 0.0 | 6.29 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.04 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.20 Other | | 0.05957 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 750 Dangerous builds = 676 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2885757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2885757 -235.4332 -235.4332 -56.78141 -116.22117 -17.72263 -36.400427 -235.4332 0 2885800 -235.43328 -235.43328 -1.9927079 -0.80545818 -1.2832616 -3.8894039 -235.43328 0 2885900 -235.43328 -235.43328 -0.28018467 -0.32112434 -0.36991467 -0.14951499 -235.43328 0 2886000 -235.43328 -235.43328 -0.01675131 -0.049945765 -0.025639041 0.025330876 -235.43328 0 2886100 -235.43328 -235.43328 0.023933092 0.032745425 0.014915638 0.024138213 -235.43328 0 2886200 -235.43328 -235.43328 -0.0025614106 -0.0029379899 -0.0030334985 -0.0017127433 -235.43328 0 2886300 -235.43328 -235.43328 -0.0024457824 -0.0026122717 -0.0019845503 -0.0027405251 -235.43328 0 2886400 -235.43328 -235.43328 -0.0013060585 -0.0016890647 -0.0010075551 -0.0012215558 -235.43328 0 2886479 -235.43328 -235.43328 0.00012963215 0.00025168796 0.00015860547 -2.1396985e-05 -235.43328 0 Loop time of 0.209308 on 1 procs for 722 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.433204958 -235.433284833 -235.433284833 Force two-norm initial, final = 0.263712 1.64848e-06 Force max component initial, final = 0.248938 5.39308e-07 Final line search alpha, max atom move = 0.5 2.69654e-07 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15022 | 0.15022 | 0.15022 | 0.0 | 71.77 Neigh | 0.012626 | 0.012626 | 0.012626 | 0.0 | 6.03 Comm | 0.010982 | 0.010982 | 0.010982 | 0.0 | 5.25 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.05 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.29 Other | | 0.03477 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 60 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2886479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2886479 -235.40555 -235.40555 -72.41871 -138.64548 -30.294618 -48.316028 -235.40555 0 2886500 -235.40562 -235.40562 -2.2971325 -0.036118053 -1.038418 -5.8168613 -235.40562 0 2886600 -235.40563 -235.40563 2.7591846 1.2866585 2.0348468 4.9560484 -235.40563 0 2886700 -235.40564 -235.40564 -1.9887708 -2.943572 -2.4163741 -0.60636623 -235.40564 0 2886800 -235.40566 -235.40566 -0.40308107 -0.57970517 0.19380162 -0.82333965 -235.40566 0 2886900 -235.40566 -235.40566 -0.36544414 -0.46570215 -0.29295902 -0.33767126 -235.40566 0 2887000 -235.40566 -235.40566 -0.043233876 0.039181498 -0.050118209 -0.11876492 -235.40566 0 2887100 -235.40566 -235.40566 -0.014634278 -0.012662637 -0.011718552 -0.019521646 -235.40566 0 2887200 -235.40566 -235.40566 0.0020391467 0.00095488259 0.0036988309 0.0014637266 -235.40566 0 2887300 -235.40566 -235.40566 0.0017604108 0.0018156209 0.0016071647 0.0018584468 -235.40566 0 2887395 -235.40566 -235.40566 -1.9099458e-06 9.9586421e-06 -8.7682906e-06 -6.920189e-06 -235.40566 0 Loop time of 0.354935 on 1 procs for 916 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 = -235.40554538 -235.405659265 -235.405659265 Force two-norm initial, final = 0.321207 1.34164e-07 Force max component initial, final = 0.296933 3.34877e-08 Final line search alpha, max atom move = 1 3.34877e-08 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19999 | 0.19999 | 0.19999 | 0.0 | 56.34 Neigh | 0.086101 | 0.086101 | 0.086101 | 0.0 | 24.26 Comm | 0.021077 | 0.021077 | 0.021077 | 0.0 | 5.94 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.04 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.22 Other | | 0.04686 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 464 Dangerous builds = 410 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2887395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2887395 -235.37203 -235.37203 -52.890443 -112.14433 -34.794725 -11.732277 -235.37203 0 2887400 -235.37208 -235.37208 -22.368553 -24.972278 -29.794598 -12.338783 -235.37208 0 2887500 -235.37216 -235.37216 -2.8390592 0.14274923 -1.6666462 -6.9932808 -235.37216 0 2887600 -235.37218 -235.37218 2.7597234 1.4961843 2.2287114 4.5542745 -235.37218 0 2887700 -235.37218 -235.37218 -0.02699488 0.046378931 -0.07000692 -0.057356651 -235.37218 0 2887800 -235.37218 -235.37218 -3.1742776e-05 5.712234e-05 -0.00074396704 0.00059161637 -235.37218 0 2887874 -235.37218 -235.37218 -0.00033087291 0.00028516062 -1.3214298e-05 -0.001264565 -235.37218 0 Loop time of 0.213601 on 1 procs for 479 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.372026442 -235.37218325 -235.37218325 Force two-norm initial, final = 0.253956 4.42262e-06 Force max component initial, final = 0.240139 2.70706e-06 Final line search alpha, max atom move = 1 2.70706e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098442 | 0.098442 | 0.098442 | 0.0 | 46.09 Neigh | 0.07882 | 0.07882 | 0.07882 | 0.0 | 36.90 Comm | 0.01386 | 0.01386 | 0.01386 | 0.0 | 6.49 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.04 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.19 Other | | 0.022 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 422 Dangerous builds = 370 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2887874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2887874 -235.34027 -235.34027 4.4043062 -25.487148 -30.245819 68.945886 -235.34027 0 2887900 -235.3406 -235.3406 -10.926985 2.3733173 -6.1628886 -28.991383 -235.3406 0 2888000 -235.34092 -235.34092 8.6779053 0.51770234 5.4928063 20.023207 -235.34092 0 2888100 -235.34102 -235.34102 -9.5843427 -12.896742 -10.832328 -5.0239579 -235.34102 0 2888200 -235.34106 -235.34106 -2.301447 0.2038465 -1.3549518 -5.7532358 -235.34106 0 2888300 -235.34107 -235.34107 2.8148948 1.0050963 2.0887493 5.3508389 -235.34107 0 2888400 -235.34108 -235.34108 -2.905586 -4.0621761 -3.3450049 -1.309577 -235.34108 0 2888500 -235.34109 -235.34109 -0.77095872 1.1472776 -0.030630421 -3.4295233 -235.34109 0 2888600 -235.34112 -235.34112 6.6839657 7.6129415 -0.95844298 13.397398 -235.34112 0 2888700 -235.34113 -235.34113 0.97306712 1.0199834 1.7093904 0.18982752 -235.34113 0 2888800 -235.34113 -235.34113 -0.032927045 -0.031497232 -0.054667299 -0.012616605 -235.34113 0 2888900 -235.34113 -235.34113 -0.061398571 -0.12436449 -0.02977722 -0.030054002 -235.34113 0 2888936 -235.34113 -235.34113 -0.00097972524 7.5098539e-05 -0.0032148107 0.00020053646 -235.34113 0 Loop time of 0.521948 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 = energy tolerance Energy initial, next-to-last, final = -235.340267998 -235.341128301 -235.341128301 Force two-norm initial, final = 0.180265 1.10845e-05 Force max component initial, final = 0.147621 6.88623e-06 Final line search alpha, max atom move = 1 6.88623e-06 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22366 | 0.22366 | 0.22366 | 0.0 | 42.85 Neigh | 0.21215 | 0.21215 | 0.21215 | 0.0 | 40.65 Comm | 0.035224 | 0.035224 | 0.035224 | 0.0 | 6.75 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.16 Other | | 0.04991 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1162 Dangerous builds = 1030 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2888936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2888936 -235.32279 -235.32279 84.636497 103.0044 -7.3976001 158.30269 -235.32279 0 2889000 -235.32425 -235.32425 17.002282 27.97509 21.96474 1.0670143 -235.32425 0 2889100 -235.3248 -235.3248 -21.781657 -18.927652 -20.528596 -25.888721 -235.3248 0 2889200 -235.32503 -235.32503 -8.3702518 -18.365898 -13.54307 6.7982126 -235.32503 0 2889300 -235.32518 -235.32518 -8.0057364 -9.0039554 -8.5720615 -6.4411922 -235.32518 0 2889400 -235.32538 -235.32538 3.2264323 1.1646825 2.1171298 6.3974847 -235.32538 0 2889500 -235.32539 -235.32539 -4.4702486 -5.7474752 -5.1677982 -2.4954724 -235.32539 0 2889600 -235.3254 -235.3254 -1.7233873 0.10095534 -0.73215267 -4.5389645 -235.3254 0 2889700 -235.32552 -235.32552 -0.7016124 -1.5751606 -0.83147891 0.30180229 -235.32552 0 2889800 -235.32555 -235.32555 -1.7757829 -2.0227144 -2.0429099 -1.2617244 -235.32555 0 2889900 -235.32557 -235.32557 -0.17319329 0.1806048 -0.58393365 -0.11625103 -235.32557 0 2890000 -235.32557 -235.32557 -0.16965596 0.13859485 -0.23740819 -0.41015454 -235.32557 0 2890100 -235.32557 -235.32557 -0.0086570701 -0.0085902693 -0.0089218174 -0.0084591236 -235.32557 0 2890200 -235.32557 -235.32557 -0.0021263413 -0.0031924745 -0.002587011 -0.00059953833 -235.32557 0 2890257 -235.32557 -235.32557 0.00013872879 9.4495197e-05 0.00018990832 0.00013178284 -235.32557 0 Loop time of 0.642733 on 1 procs for 1321 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 = -235.322787325 -235.325566739 -235.325566739 Force two-norm initial, final = 0.41476 6.16107e-07 Force max component initial, final = 0.338967 4.0715e-07 Final line search alpha, max atom move = 1 4.0715e-07 Iterations, force evaluations = 1321 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28907 | 0.28907 | 0.28907 | 0.0 | 44.98 Neigh | 0.24394 | 0.24394 | 0.24394 | 0.0 | 37.95 Comm | 0.043049 | 0.043049 | 0.043049 | 0.0 | 6.70 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.17 Other | | 0.06534 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1304 Dangerous builds = 1140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2890257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2890257 -235.32419 -235.32419 24.422217 34.875222 -3.2229622 41.614392 -235.32419 0 2890300 -235.32426 -235.32426 -10.371115 -8.4219021 -9.3555024 -13.335941 -235.32426 0 2890400 -235.32431 -235.32431 -3.01478 -6.6864024 -5.3826625 3.0247248 -235.32431 0 2890500 -235.32433 -235.32433 2.2250411 3.5517609 3.0643119 0.059050603 -235.32433 0 2890600 -235.32433 -235.32433 -2.579792 -1.8367111 -2.1057395 -3.7969254 -235.32433 0 2890700 -235.32435 -235.32435 1.6006728 -1.8650619 2.4480502 4.2190301 -235.32435 0 2890800 -235.32436 -235.32436 -0.96149129 -1.8426209 -1.775938 0.734085 -235.32436 0 2890900 -235.32436 -235.32436 -0.0099455177 -0.010938217 -0.0076997122 -0.011198624 -235.32436 0 2891000 -235.32436 -235.32436 -0.0044456564 -0.028428063 0.016991832 -0.0019007383 -235.32436 0 2891100 -235.32436 -235.32436 -0.0047278271 -0.0022866726 -0.0095907225 -0.0023060861 -235.32436 0 2891200 -235.32436 -235.32436 -0.0029480482 -0.011373792 -0.0010290033 0.0035586506 -235.32436 0 2891300 -235.32436 -235.32436 -0.0025151441 -0.0022424843 -0.0043481218 -0.00095482632 -235.32436 0 2891346 -235.32436 -235.32436 0.00013038616 -3.495893e-05 0.00037510648 5.1010921e-05 -235.32436 0 Loop time of 0.462842 on 1 procs for 1089 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 = -235.324186329 -235.324360523 -235.324360523 Force two-norm initial, final = 0.118717 1.71877e-06 Force max component initial, final = 0.0891372 8.03712e-07 Final line search alpha, max atom move = 1 8.03712e-07 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24477 | 0.24477 | 0.24477 | 0.0 | 52.88 Neigh | 0.13402 | 0.13402 | 0.13402 | 0.0 | 28.96 Comm | 0.028415 | 0.028415 | 0.028415 | 0.0 | 6.14 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.04 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.20 Other | | 0.05454 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 704 Dangerous builds = 614 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2891346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2891346 -235.33031 -235.33031 -63.960527 -88.393149 13.132752 -116.62118 -235.33031 0 2891400 -235.33195 -235.33195 2.5046159 3.9840786 3.1116348 0.41813437 -235.33195 0 2891500 -235.33196 -235.33196 -3.8756388 -3.1285722 -3.5404027 -4.9579415 -235.33196 0 2891600 -235.33197 -235.33197 -1.5683638 -3.940416 -2.6045903 1.8399149 -235.33197 0 2891700 -235.33198 -235.33198 2.333317 3.4870681 2.8349607 0.67792223 -235.33198 0 2891800 -235.33199 -235.33199 -2.762615 -1.9914561 -2.4165778 -3.8798113 -235.33199 0 2891900 -235.33199 -235.33199 -1.311933 -3.231158 -2.1470211 1.4423802 -235.33199 0 2892000 -235.332 -235.332 2.9863668 3.7832465 3.3302094 1.8456445 -235.332 0 2892100 -235.33208 -235.33208 -7.2499587 -8.0692196 -8.7151111 -4.9655453 -235.33208 0 2892200 -235.3321 -235.3321 -2.9789171 0.94388327 -2.0292237 -7.8514108 -235.3321 0 2892300 -235.3321 -235.3321 -0.04176567 0.03564784 -0.13655085 -0.024393997 -235.3321 0 2892393 -235.3321 -235.3321 0.015967379 0.015964202 0.013483173 0.018454762 -235.3321 0 Loop time of 0.533152 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 = -235.330312155 -235.332101689 -235.332101689 Force two-norm initial, final = 0.321485 6.29427e-05 Force max component initial, final = 0.249821 3.95374e-05 Final line search alpha, max atom move = 1 3.95374e-05 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22447 | 0.22447 | 0.22447 | 0.0 | 42.10 Neigh | 0.22518 | 0.22518 | 0.22518 | 0.0 | 42.24 Comm | 0.035275 | 0.035275 | 0.035275 | 0.0 | 6.62 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.15 Other | | 0.0473 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1256 Dangerous builds = 1110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2892393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2892393 -235.35604 -235.35604 -57.694272 -56.838014 17.290826 -133.53563 -235.35604 0 2892400 -235.35626 -235.35626 54.551023 54.370309 59.011451 50.271307 -235.35626 0 2892500 -235.35741 -235.35741 -27.979011 -23.908453 -25.946329 -34.082251 -235.35741 0 2892600 -235.35774 -235.35774 -9.0508982 -20.839852 -13.613032 7.3001896 -235.35774 0 2892700 -235.35787 -235.35787 5.267675 8.8977578 6.6822105 0.22305665 -235.35787 0 2892800 -235.35793 -235.35793 -7.6932591 -6.5574096 -7.1627109 -9.3596568 -235.35793 0 2892900 -235.35796 -235.35796 -3.3650371 -7.7345766 -5.0190217 2.6584872 -235.35796 0 2893000 -235.35798 -235.35798 2.4160835 4.2246372 3.0997313 -0.076118125 -235.35798 0 2893100 -235.358 -235.358 -6.3670686 -3.0158746 -5.0099043 -11.075427 -235.358 0 2893200 -235.35802 -235.35802 -1.4823213 -3.8767668 -2.3863868 1.8161896 -235.35802 0 2893300 -235.35803 -235.35803 2.4516743 3.559446 2.8566333 0.93894371 -235.35803 0 2893400 -235.35803 -235.35803 -2.6827102 -1.7464736 -2.2980717 -4.0035853 -235.35803 0 2893500 -235.3581 -235.3581 3.5653405 2.3376985 3.1211319 5.237191 -235.3581 0 2893600 -235.35811 -235.35811 -1.6085419 -1.8481888 -1.8142006 -1.1632364 -235.35811 0 2893700 -235.35812 -235.35812 0.6159394 0.47422561 0.6998584 0.67373418 -235.35812 0 2893800 -235.35812 -235.35812 -0.066626039 -0.050196738 -0.16077151 0.011090136 -235.35812 0 2893900 -235.35812 -235.35812 -0.012041485 0.0096960717 -0.010502579 -0.035317947 -235.35812 0 2894000 -235.35812 -235.35812 -0.00056790111 0.00066974228 -0.0016775128 -0.0006959328 -235.35812 0 2894100 -235.35812 -235.35812 -0.0021069258 -0.001421095 -0.0038183651 -0.0010813172 -235.35812 0 2894200 -235.35812 -235.35812 -7.3822102e-06 -0.0001226287 -0.00013464477 0.00023512683 -235.35812 0 2894264 -235.35812 -235.35812 1.6210349e-07 1.8872862e-06 -3.4169024e-07 -1.0592855e-06 -235.35812 0 Loop time of 0.932316 on 1 procs for 1871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.35603767 -235.358116925 -235.358116925 Force two-norm initial, final = 0.324467 1.92131e-08 Force max component initial, final = 0.285972 5.01343e-09 Final line search alpha, max atom move = 0.5 2.50672e-09 Iterations, force evaluations = 1871 3742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41616 | 0.41616 | 0.41616 | 0.0 | 44.64 Neigh | 0.36242 | 0.36242 | 0.36242 | 0.0 | 38.87 Comm | 0.061264 | 0.061264 | 0.061264 | 0.0 | 6.57 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.03 Modify | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 0.16 Other | | 0.09064 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1874 Dangerous builds = 1667 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2894264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2894264 -235.39168 -235.39168 30.568517 76.942302 36.175343 -21.412094 -235.39168 0 2894300 -235.392 -235.392 -0.51838263 1.7555373 -2.6840924 -0.62659276 -235.392 0 2894400 -235.392 -235.392 -0.019138102 -0.076960178 -0.10402343 0.1235693 -235.392 0 2894500 -235.392 -235.392 0.013985542 0.028787215 0.020114185 -0.0069447752 -235.392 0 2894600 -235.392 -235.392 0.0027977214 0.0097976798 0.0068386524 -0.0082431682 -235.392 0 2894666 -235.392 -235.392 -0.0016884273 -0.0075740851 0.0098423741 -0.0073335708 -235.392 0 Loop time of 0.110903 on 1 procs for 402 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 = -235.39168122 -235.391999915 -235.391999915 Force two-norm initial, final = 0.192034 3.09825e-05 Force max component initial, final = 0.164741 2.10739e-05 Final line search alpha, max atom move = 1 2.10739e-05 Iterations, force evaluations = 402 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079777 | 0.079777 | 0.079777 | 0.0 | 71.93 Neigh | 0.0073326 | 0.0073326 | 0.0073326 | 0.0 | 6.61 Comm | 0.0058267 | 0.0058267 | 0.0058267 | 0.0 | 5.25 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.05 Modify | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.24 Other | | 0.01764 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 40 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2894666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2894666 -235.42257 -235.42257 69.200234 134.37006 33.599982 39.630658 -235.42257 0 2894700 -235.42267 -235.42267 3.1588774 8.4658683 -1.9892158 2.9999795 -235.42267 0 2894800 -235.42268 -235.42268 -4.0482554 -4.5626472 -3.4931081 -4.0890108 -235.42268 0 2894900 -235.42268 -235.42268 -0.044365823 -0.10691909 -0.013474663 -0.012703711 -235.42268 0 2895000 -235.42268 -235.42268 -0.0049299285 0.0013619386 -0.0058342685 -0.010317456 -235.42268 0 2895100 -235.42268 -235.42268 -0.011242454 -0.012274377 -0.009179267 -0.012273717 -235.42268 0 2895200 -235.42268 -235.42268 0.00016466008 0.00031986031 0.00079874224 -0.0006246223 -235.42268 0 2895275 -235.42268 -235.42268 0.00013096156 0.00027252597 0.00014458723 -2.422851e-05 -235.42268 0 Loop time of 0.172412 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.422567218 -235.422676408 -235.422676408 Force two-norm initial, final = 0.308729 6.67462e-07 Force max component initial, final = 0.287716 5.83304e-07 Final line search alpha, max atom move = 1 5.83304e-07 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12851 | 0.12851 | 0.12851 | 0.0 | 74.54 Neigh | 0.005863 | 0.005863 | 0.005863 | 0.0 | 3.40 Comm | 0.0087526 | 0.0087526 | 0.0087526 | 0.0 | 5.08 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.05 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.27 Other | | 0.02874 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2895275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2895275 -235.44533 -235.44533 66.646476 130.0716 23.497018 46.370806 -235.44533 0 2895300 -235.44541 -235.44541 3.0007677 -2.8407167 -0.95365334 12.796673 -235.44541 0 2895400 -235.44543 -235.44543 -0.32336862 -0.84485168 -0.23148327 0.10622909 -235.44543 0 2895500 -235.44543 -235.44543 -0.16547147 -0.15655294 -0.15550296 -0.18435852 -235.44543 0 2895600 -235.44543 -235.44543 -0.006348841 -0.0021502593 -0.0028222358 -0.014074028 -235.44543 0 2895700 -235.44543 -235.44543 -0.00035049175 0.0012031478 0.00026720348 -0.0025218265 -235.44543 0 2895800 -235.44543 -235.44543 1.9205935e-06 4.1621518e-05 1.1379755e-05 -4.7239492e-05 -235.44543 0 2895900 -235.44543 -235.44543 1.1675721e-06 1.8255772e-06 7.9085032e-06 -6.231364e-06 -235.44543 0 2895998 -235.44543 -235.44543 -1.2919789e-07 2.8624214e-08 3.2559655e-07 -7.4181443e-07 -235.44543 0 Loop time of 0.198654 on 1 procs for 723 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 = -235.445328801 -235.445430822 -235.445430822 Force two-norm initial, final = 0.300082 1.86998e-09 Force max component initial, final = 0.278553 1.58901e-09 Final line search alpha, max atom move = 1 1.58901e-09 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14168 | 0.14168 | 0.14168 | 0.0 | 71.32 Neigh | 0.014609 | 0.014609 | 0.014609 | 0.0 | 7.35 Comm | 0.010507 | 0.010507 | 0.010507 | 0.0 | 5.29 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.06 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.26 Other | | 0.03122 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 80 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2895998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2895998 -235.45968 -235.45968 35.023577 87.698149 6.8507339 10.521848 -235.45968 0 2896000 -235.45972 -235.45972 -10.20348 -11.216111 -13.566596 -5.8277327 -235.45972 0 2896100 -235.45974 -235.45974 -1.5567582 -0.02469979 -0.33422223 -4.3113527 -235.45974 0 2896200 -235.45975 -235.45975 -0.60443475 0.45622611 -1.1780683 -1.0914621 -235.45975 0 2896300 -235.45975 -235.45975 0.058654758 0.053163668 0.027691547 0.09510906 -235.45975 0 2896400 -235.45975 -235.45975 0.0066435085 0.0059849782 0.022079362 -0.0081338147 -235.45975 0 2896500 -235.45975 -235.45975 0.0046100177 0.0076044454 0.0045694765 0.0016561313 -235.45975 0 Loop time of 0.183934 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.459682475 -235.459748109 -235.459748109 Force two-norm initial, final = 0.190107 2.17909e-05 Force max component initial, final = 0.187835 1.62818e-05 Final line search alpha, max atom move = 1 1.62818e-05 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099618 | 0.099618 | 0.099618 | 0.0 | 54.16 Neigh | 0.051351 | 0.051351 | 0.051351 | 0.0 | 27.92 Comm | 0.011138 | 0.011138 | 0.011138 | 0.0 | 6.06 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.04 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.21 Other | | 0.02137 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 278 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2896500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2896500 -235.4675 -235.4675 -11.5032 30.504859 -15.215467 -49.798993 -235.4675 0 2896600 -235.46781 -235.46781 -1.3852063 0.059795215 -1.3599339 -2.8554803 -235.46781 0 2896700 -235.46781 -235.46781 0.45453129 0.055603465 0.66207065 0.64591977 -235.46781 0 2896800 -235.46781 -235.46781 0.0021846072 -0.00045658216 0.014382413 -0.0073720091 -235.46781 0 2896900 -235.46781 -235.46781 -0.0008196746 -0.0010662809 0.00023838442 -0.0016311273 -235.46781 0 2897000 -235.46781 -235.46781 -0.0007693335 -0.0024281549 0.00048462115 -0.0003644668 -235.46781 0 2897100 -235.46781 -235.46781 -0.00068714119 -0.00044718065 -0.00073534403 -0.00087889888 -235.46781 0 2897115 -235.46781 -235.46781 0.00035136007 0.0002384362 0.0016232991 -0.00080765511 -235.46781 0 Loop time of 0.166611 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 = -235.467496081 -235.467808466 -235.467808466 Force two-norm initial, final = 0.133139 4.52977e-06 Force max component initial, final = 0.10667 3.47721e-06 Final line search alpha, max atom move = 1 3.47721e-06 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11958 | 0.11958 | 0.11958 | 0.0 | 71.77 Neigh | 0.012652 | 0.012652 | 0.012652 | 0.0 | 7.59 Comm | 0.0086288 | 0.0086288 | 0.0086288 | 0.0 | 5.18 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.05 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.27 Other | | 0.02522 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2897115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2897115 -235.47183 -235.47183 -48.561221 -11.147381 -39.788521 -94.74776 -235.47183 0 2897200 -235.47223 -235.47223 4.5747025 10.259316 9.9048962 -6.4401046 -235.47223 0 2897300 -235.47239 -235.47239 -7.6337513 -6.5953068 -6.6488188 -9.6571284 -235.47239 0 2897400 -235.47245 -235.47245 -1.9151464 -5.3396264 -5.1082886 4.7024758 -235.47245 0 2897500 -235.47253 -235.47253 -2.8335383 -10.616984 -10.103757 12.220126 -235.47253 0 2897600 -235.47256 -235.47256 0.24156066 0.27718122 0.31698027 0.13052049 -235.47256 0 2897700 -235.47256 -235.47256 -0.11744884 0.28884907 -0.29589364 -0.34530194 -235.47256 0 2897800 -235.47256 -235.47256 -0.021974551 -0.019693625 -0.022423639 -0.023806388 -235.47256 0 2897833 -235.47256 -235.47256 0.00031861163 0.0010390741 0.0003303279 -0.00041356712 -235.47256 0 Loop time of 0.377659 on 1 procs for 718 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471826947 -235.472563917 -235.472563917 Force two-norm initial, final = 0.226064 2.7493e-06 Force max component initial, final = 0.202945 2.22491e-06 Final line search alpha, max atom move = 1 2.22491e-06 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16888 | 0.16888 | 0.16888 | 0.0 | 44.72 Neigh | 0.14674 | 0.14674 | 0.14674 | 0.0 | 38.86 Comm | 0.024503 | 0.024503 | 0.024503 | 0.0 | 6.49 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.15 Other | | 0.03685 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 792 Dangerous builds = 766 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2897833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2897833 -235.47193 -235.47193 -25.108231 5.2256765 -48.530222 -32.020147 -235.47193 0 2897900 -235.47198 -235.47198 -1.7210849 -0.1863416 -2.7452112 -2.231702 -235.47198 0 2898000 -235.47198 -235.47198 -0.10455249 -0.06150314 -0.25860858 0.0064542452 -235.47198 0 2898100 -235.47198 -235.47198 -0.11346747 -0.27950727 -0.075726279 0.014831137 -235.47198 0 2898119 -235.47198 -235.47198 0.020625269 0.0049500005 0.037367863 0.019557944 -235.47198 0 Loop time of 0.0878201 on 1 procs for 286 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 = -235.471930195 -235.471980555 -235.471980555 Force two-norm initial, final = 0.1254 9.17425e-05 Force max component initial, final = 0.103936 8.00435e-05 Final line search alpha, max atom move = 1 8.00435e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059705 | 0.059705 | 0.059705 | 0.0 | 67.99 Neigh | 0.010403 | 0.010403 | 0.010403 | 0.0 | 11.85 Comm | 0.0046916 | 0.0046916 | 0.0046916 | 0.0 | 5.34 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.05 Modify | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.24 Other | | 0.01276 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 58 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2898119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2898119 -235.46017 -235.46017 24.84188 32.164287 -44.95733 87.318683 -235.46017 0 2898200 -235.46086 -235.46086 -4.819708 -3.7852382 -1.4791299 -9.1947557 -235.46086 0 2898300 -235.46087 -235.46087 0.045618186 -0.0086990849 0.1435098 0.0020438425 -235.46087 0 2898400 -235.46087 -235.46087 -0.013163811 0.05892078 -0.068225335 -0.030186877 -235.46087 0 2898500 -235.46087 -235.46087 -0.0018846044 -0.011242026 0.0061443989 -0.00055618608 -235.46087 0 2898600 -235.46087 -235.46087 -1.3547935e-06 -6.9132788e-05 -8.6604399e-05 0.00015167281 -235.46087 0 2898700 -235.46087 -235.46087 -7.5961623e-07 -2.9071128e-06 -5.0178496e-06 5.6461137e-06 -235.46087 0 2898786 -235.46087 -235.46087 -1.5278758e-08 -1.6064974e-08 -1.8168461e-08 -1.1602839e-08 -235.46087 0 Loop time of 0.205082 on 1 procs for 667 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 = -235.460171867 -235.460869668 -235.460869668 Force two-norm initial, final = 0.227746 6.51276e-11 Force max component initial, final = 0.186997 3.89255e-11 Final line search alpha, max atom move = 1 3.89255e-11 Iterations, force evaluations = 667 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1433 | 0.1433 | 0.1433 | 0.0 | 69.87 Neigh | 0.01913 | 0.01913 | 0.01913 | 0.0 | 9.33 Comm | 0.010989 | 0.010989 | 0.010989 | 0.0 | 5.36 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.05 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.25 Other | | 0.03106 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 104 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2898786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2898786 -235.43686 -235.43686 67.399859 48.591841 -31.189114 184.79685 -235.43686 0 2898800 -235.43874 -235.43874 4.0436738 2.8487065 -1.0343458 10.316661 -235.43874 0 2898900 -235.43883 -235.43883 -9.7395051 -11.308488 -12.825089 -5.084938 -235.43883 0 2899000 -235.43887 -235.43887 -3.0713401 -1.6187203 -0.38840888 -7.2068912 -235.43887 0 2899100 -235.43889 -235.43889 3.606561 2.3682522 1.3433782 7.1080527 -235.43889 0 2899200 -235.439 -235.439 -9.4494133 -9.1328316 -8.8857114 -10.329697 -235.439 0 2899300 -235.43902 -235.43902 -0.039152591 -0.014914327 0.10102987 -0.20357331 -235.43902 0 2899400 -235.43902 -235.43902 0.12384705 0.14111893 0.16266483 0.067757391 -235.43902 0 2899500 -235.43902 -235.43902 -0.0010176815 0.031756827 -0.027103236 -0.0077066358 -235.43902 0 2899600 -235.43902 -235.43902 0.015542117 0.023381579 0.010405174 0.012839599 -235.43902 0 2899700 -235.43902 -235.43902 0.0046248144 0.0077109777 0.0042200392 0.0019434263 -235.43902 0 2899800 -235.43902 -235.43902 0.0022161197 0.002424247 0.0013189388 0.0029051733 -235.43902 0 2899900 -235.43902 -235.43902 -0.0039790484 -0.0049432496 -0.0020167831 -0.0049771125 -235.43902 0 2900000 -235.43902 -235.43902 -1.6226282e-07 -6.1908059e-07 1.7786757e-06 -1.6463835e-06 -235.43902 0 2900100 -235.43902 -235.43902 -4.6848545e-06 3.8723522e-07 -6.2600286e-06 -8.1817699e-06 -235.43902 0 2900200 -235.43902 -235.43902 2.8034292e-09 -2.7422669e-08 2.3009055e-08 1.2823901e-08 -235.43902 0 2900259 -235.43902 -235.43902 8.9664634e-08 8.6537196e-08 7.9651222e-08 1.0280548e-07 -235.43902 0 Loop time of 0.540027 on 1 procs for 1473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.436863886 -235.43901836 -235.43901836 Force two-norm initial, final = 0.426627 3.35672e-10 Force max component initial, final = 0.395768 2.20075e-10 Final line search alpha, max atom move = 1 2.20075e-10 Iterations, force evaluations = 1473 2945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31006 | 0.31006 | 0.31006 | 0.0 | 57.42 Neigh | 0.12905 | 0.12905 | 0.12905 | 0.0 | 23.90 Comm | 0.031911 | 0.031911 | 0.031911 | 0.0 | 5.91 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.05 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.21 Other | | 0.06765 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 682 Dangerous builds = 596 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2900259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2900259 -235.40449 -235.40449 101.7651 66.116066 -6.2005793 245.3798 -235.40449 0 2900300 -235.40707 -235.40707 8.9140738 8.3990763 8.0265976 10.316547 -235.40707 0 2900400 -235.40714 -235.40714 2.8799931 2.0286009 1.1586618 5.4527165 -235.40714 0 2900500 -235.40714 -235.40714 -2.2293975 -2.6660148 -3.2128453 -0.80933248 -235.40714 0 2900600 -235.40719 -235.40719 0.55856159 0.71807991 0.90966197 0.047942889 -235.40719 0 2900700 -235.40723 -235.40723 -2.3515848 -3.0274534 -2.014316 -2.012985 -235.40723 0 2900800 -235.40723 -235.40723 -0.0098124349 -0.028449189 0.004183429 -0.0051715444 -235.40723 0 2900900 -235.40723 -235.40723 -0.12496453 -0.06528397 -0.15563442 -0.1539752 -235.40723 0 2901000 -235.40723 -235.40723 -0.0018724973 -0.0028207594 -0.004687209 0.0018904764 -235.40723 0 2901014 -235.40723 -235.40723 -0.0016468589 -0.0020279799 -0.00033750213 -0.0025750947 -235.40723 0 Loop time of 0.345541 on 1 procs for 755 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.404488108 -235.40722634 -235.40722634 Force two-norm initial, final = 0.557402 1.12305e-05 Force max component initial, final = 0.525571 5.51325e-06 Final line search alpha, max atom move = 1 5.51325e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16925 | 0.16925 | 0.16925 | 0.0 | 48.98 Neigh | 0.11553 | 0.11553 | 0.11553 | 0.0 | 33.43 Comm | 0.021641 | 0.021641 | 0.021641 | 0.0 | 6.26 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.04 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.18 Other | | 0.03834 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 564 Dangerous builds = 486 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2901014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2901014 -235.36248 -235.36248 141.74628 85.481237 38.172054 301.58554 -235.36248 0 2901100 -235.36521 -235.36521 7.4604425 4.5353686 1.2691027 16.576856 -235.36521 0 2901200 -235.36529 -235.36529 -10.524025 -11.990608 -14.142654 -5.4388138 -235.36529 0 2901300 -235.36535 -235.36535 -3.351057 -1.7903225 -0.063387828 -8.1994607 -235.36535 0 2901400 -235.36554 -235.36554 -2.4625336 -2.5115269 -1.1970461 -3.6790278 -235.36554 0 2901500 -235.36561 -235.36561 -0.82269864 -0.066941187 -1.4572178 -0.94393696 -235.36561 0 2901600 -235.36561 -235.36561 -0.83893837 -1.1489304 -0.5691904 -0.79869434 -235.36561 0 2901700 -235.36562 -235.36562 -0.28758771 -0.16266075 -0.28680523 -0.41329715 -235.36562 0 2901800 -235.36562 -235.36562 -0.23340321 0.20631274 -0.36494595 -0.54157642 -235.36562 0 2901900 -235.36562 -235.36562 -0.047844193 -0.046307069 -0.063862202 -0.033363308 -235.36562 0 2902000 -235.36562 -235.36562 -0.0063837933 -0.0084045667 -0.017585165 0.0068383523 -235.36562 0 2902100 -235.36562 -235.36562 -0.00037764158 0.0014866415 -0.0027886979 0.00016913165 -235.36562 0 2902200 -235.36562 -235.36562 -3.0033421e-06 6.0510803e-07 -1.4740315e-06 -8.1411029e-06 -235.36562 0 2902261 -235.36562 -235.36562 1.2693363e-06 -3.2069885e-06 7.281915e-06 -2.6691746e-07 -235.36562 0 Loop time of 0.48516 on 1 procs for 1247 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.3624829 -235.365615778 -235.365615778 Force two-norm initial, final = 0.688603 2.1631e-08 Force max component initial, final = 0.646064 1.56077e-08 Final line search alpha, max atom move = 1 1.56077e-08 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26769 | 0.26769 | 0.26769 | 0.0 | 55.18 Neigh | 0.12887 | 0.12887 | 0.12887 | 0.0 | 26.56 Comm | 0.028942 | 0.028942 | 0.028942 | 0.0 | 5.97 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.04 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.20 Other | | 0.05849 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 679 Dangerous builds = 581 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2902261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2902261 -235.31144 -235.31144 164.4768 56.781954 87.079697 349.56874 -235.31144 0 2902300 -235.31472 -235.31472 -13.05533 -16.868475 -20.536697 -1.7608168 -235.31472 0 2902400 -235.31489 -235.31489 2.3273982 3.1996974 4.0663231 -0.28382573 -235.31489 0 2902500 -235.3149 -235.3149 -2.9785501 -2.572915 -2.2751856 -4.0875496 -235.3149 0 2902600 -235.31491 -235.31491 -1.2960104 -2.2208812 -3.108865 1.4417149 -235.31491 0 2902700 -235.31501 -235.31501 -1.7088063 -3.7543688 -5.5692603 4.1972102 -235.31501 0 2902800 -235.31502 -235.31502 -1.4731968 -0.33277456 -2.6742351 -1.4125808 -235.31502 0 2902900 -235.31502 -235.31502 -0.41958997 0.16106679 -1.4800989 0.060262212 -235.31502 0 2903000 -235.31502 -235.31502 -0.14674517 0.28766289 -0.40951583 -0.31838258 -235.31502 0 2903100 -235.31502 -235.31502 -0.0037981763 -0.0032109938 -0.0043466812 -0.003836854 -235.31502 0 2903200 -235.31502 -235.31502 -0.00013100821 0.00056195897 -0.00042050329 -0.00053448031 -235.31502 0 2903300 -235.31502 -235.31502 -0.00076059593 -0.0012186091 -0.00027194457 -0.00079123412 -235.31502 0 2903312 -235.31502 -235.31502 -1.9574089e-05 -1.7525122e-05 -4.538315e-05 4.1860055e-06 -235.31502 0 Loop time of 0.432227 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.311437226 -235.31502435 -235.31502435 Force two-norm initial, final = 0.793263 4.0814e-07 Force max component initial, final = 0.749051 9.72732e-08 Final line search alpha, max atom move = 1 9.72732e-08 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22721 | 0.22721 | 0.22721 | 0.0 | 52.57 Neigh | 0.12916 | 0.12916 | 0.12916 | 0.0 | 29.88 Comm | 0.026393 | 0.026393 | 0.026393 | 0.0 | 6.11 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.04 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.19 Other | | 0.04847 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 698 Dangerous builds = 607 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2903312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2903312 -235.25565 -235.25565 220.03537 81.776067 138.6861 439.64394 -235.25565 0 2903400 -235.26045 -235.26045 -27.766167 -32.904689 -36.325342 -14.068471 -235.26045 0 2903500 -235.26077 -235.26077 -7.6916515 -3.2578783 -0.8677249 -18.949351 -235.26077 0 2903600 -235.26094 -235.26094 7.9910225 3.9643989 1.8109882 18.19768 -235.26094 0 2903700 -235.26104 -235.26104 -12.187526 -14.450526 -15.935756 -6.1762969 -235.26104 0 2903800 -235.26112 -235.26112 -4.2334115 -1.8181334 -0.56572579 -10.316375 -235.26112 0 2903900 -235.26117 -235.26117 4.8688163 2.4474816 1.1790814 10.979886 -235.26117 0 2904000 -235.26121 -235.26121 -8.0024203 -9.4908376 -10.46216 -4.0542633 -235.26121 0 2904100 -235.26125 -235.26125 -3.0016067 -1.3009899 -0.42419801 -7.2796321 -235.26125 0 2904200 -235.26128 -235.26128 3.7115275 2.0163794 1.1411757 7.9770274 -235.26128 0 2904300 -235.2613 -235.2613 -5.8595406 -6.9086868 -7.5959794 -3.0739555 -235.2613 0 2904400 -235.26132 -235.26132 -2.5323611 -1.0696007 -0.3155764 -6.2119062 -235.26132 0 2904500 -235.26134 -235.26134 3.2410495 2.0716919 1.4822385 6.1692182 -235.26134 0 2904600 -235.26135 -235.26135 -4.6117108 -5.3972788 -5.9152574 -2.5225961 -235.26135 0 2904700 -235.26136 -235.26136 -1.9680905 -0.71756304 -0.069912335 -5.116796 -235.26136 0 2904800 -235.26138 -235.26138 2.7715728 1.7568607 1.2466092 5.3112486 -235.26138 0 2904900 -235.26139 -235.26139 -3.7672469 -4.4454212 -4.8879399 -1.9683796 -235.26139 0 2905000 -235.2614 -235.2614 -1.493517 -0.40751383 0.1583501 -4.2313874 -235.2614 0 2905100 -235.26141 -235.26141 2.6512026 1.7830061 1.352749 4.8178527 -235.26141 0 2905200 -235.26141 -235.26141 -2.9918064 -3.60612 -3.998827 -1.3704722 -235.26141 0 2905300 -235.26142 -235.26142 -1.1237307 -0.082866363 0.46472617 -3.753052 -235.26142 0 2905400 -235.26143 -235.26143 2.3640558 1.5626595 1.1648195 4.3646883 -235.26143 0 2905500 -235.26156 -235.26156 -1.3133823 -1.1964811 -1.1631352 -1.5805306 -235.26156 0 2905600 -235.26159 -235.26159 -0.50592462 -0.46067034 -0.68613706 -0.37096646 -235.26159 0 2905700 -235.26159 -235.26159 0.049216968 0.05228222 0.067617122 0.027751563 -235.26159 0 2905800 -235.26159 -235.26159 0.27383668 -0.37173675 0.76721605 0.42603075 -235.26159 0 2905900 -235.26159 -235.26159 0.00092701835 -0.0005242405 0.008696345 -0.0053910495 -235.26159 0 2905975 -235.26159 -235.26159 -0.00019121748 -0.00018548123 -0.00019484358 -0.00019332762 -235.26159 0 Loop time of 1.57237 on 1 procs for 2663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.255647353 -235.261590519 -235.261590519 Force two-norm initial, final = 1.01785 7.52328e-07 Force max component initial, final = 0.942334 4.1775e-07 Final line search alpha, max atom move = 1 4.1775e-07 Iterations, force evaluations = 2663 5326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61929 | 0.61929 | 0.61929 | 0.0 | 39.39 Neigh | 0.70769 | 0.70769 | 0.70769 | 0.0 | 45.01 Comm | 0.10608 | 0.10608 | 0.10608 | 0.0 | 6.75 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.03 Modify | 0.0022621 | 0.0022621 | 0.0022621 | 0.0 | 0.14 Other | | 0.1366 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 3638 Dangerous builds = 3263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2905975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2905975 -235.2095 -235.2095 300.50726 142.76747 205.54861 553.20568 -235.2095 0 2906000 -235.21795 -235.21795 5.0418333 9.3211548 10.742586 -4.9382412 -235.21795 0 2906100 -235.21835 -235.21835 -19.761417 -17.955295 -17.772545 -23.556411 -235.21835 0 2906200 -235.21857 -235.21857 -7.8076165 -14.784304 -16.555184 7.916638 -235.21857 0 2906300 -235.21871 -235.21871 6.2597203 9.297836 10.081168 -0.59984285 -235.21871 0 2906400 -235.21883 -235.21883 -11.61053 -10.53094 -10.415761 -13.884889 -235.21883 0 2906500 -235.21891 -235.21891 -4.968911 -9.4173775 -10.549877 5.0605216 -235.21891 0 2906600 -235.21898 -235.21898 4.2126601 6.3230061 6.8665594 -0.55158527 -235.21898 0 2906700 -235.21904 -235.21904 -7.014875 -6.42959 -6.3800306 -8.2350043 -235.21904 0 2906800 -235.21908 -235.21908 -3.5996067 -6.8567768 -7.6771079 3.7350646 -235.21908 0 2906900 -235.21912 -235.21912 3.1708497 4.7982661 5.215272 -0.50098909 -235.21912 0 2907000 -235.21915 -235.21915 -6.5694908 -5.9324438 -5.8656203 -7.9104084 -235.21915 0 2907100 -235.21918 -235.21918 -2.8577151 -5.4827706 -6.1371936 3.0468188 -235.21918 0 2907200 -235.21921 -235.21921 2.6010901 3.9906234 4.3436294 -0.53098247 -235.21921 0 2907300 -235.21923 -235.21923 -5.3395275 -4.7626553 -4.6965539 -6.5593732 -235.21923 0 2907400 -235.21944 -235.21944 -1.2069767 1.6971686 2.3296507 -7.6477493 -235.21944 0 2907500 -235.21958 -235.21958 8.9031382 13.109357 13.658222 -0.058164297 -235.21958 0 2907600 -235.2196 -235.2196 -0.74949651 -1.3264832 -1.4426116 0.52060528 -235.2196 0 2907700 -235.2196 -235.2196 -0.011486503 -0.33000289 0.03180282 0.26374056 -235.2196 0 2907800 -235.2196 -235.2196 0.0078998749 -0.0044088707 -0.019505216 0.047613712 -235.2196 0 2907900 -235.2196 -235.2196 0.01386965 0.014746777 0.018593605 0.0082685688 -235.2196 0 2907950 -235.2196 -235.2196 0.0035535042 0.0086723307 0.0048718039 -0.0028836219 -235.2196 0 Loop time of 1.14646 on 1 procs for 1975 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 = -235.209495262 -235.219604928 -235.219604928 Force two-norm initial, final = 1.31884 2.4648e-05 Force max component initial, final = 1.18624 1.86139e-05 Final line search alpha, max atom move = 1 1.86139e-05 Iterations, force evaluations = 1975 3949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46547 | 0.46547 | 0.46547 | 0.0 | 40.60 Neigh | 0.49882 | 0.49882 | 0.49882 | 0.0 | 43.51 Comm | 0.076854 | 0.076854 | 0.076854 | 0.0 | 6.70 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.03 Modify | 0.001687 | 0.001687 | 0.001687 | 0.0 | 0.15 Other | | 0.1033 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 2552 Dangerous builds = 2271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2907950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2907950 -235.18918 -235.18918 328.36807 196.42906 229.7616 558.91354 -235.18918 0 2908000 -235.1966 -235.1966 -12.643291 -3.7066506 -3.2100101 -31.013213 -235.1966 0 2908100 -235.19696 -235.19696 12.538907 6.3859397 5.809636 25.421146 -235.19696 0 2908200 -235.19716 -235.19716 -16.388454 -20.032948 -20.636029 -8.4963854 -235.19716 0 2908300 -235.1973 -235.1973 -6.4539946 -2.1652163 -1.7511319 -15.445636 -235.1973 0 2908400 -235.1974 -235.1974 7.2043122 3.7077407 3.3596645 14.545531 -235.1974 0 2908500 -235.19747 -235.19747 -10.416754 -12.729883 -13.131525 -5.388855 -235.19747 0 2908600 -235.19753 -235.19753 -4.4403497 -1.5275884 -1.227803 -10.565658 -235.19753 0 2908700 -235.19758 -235.19758 5.1964116 2.7146662 2.4605008 10.414068 -235.19758 0 2908800 -235.19762 -235.19762 -7.7617994 -9.4843329 -9.7867807 -4.0142845 -235.19762 0 2908900 -235.19765 -235.19765 -3.4757998 -1.215996 -0.98321462 -8.2281888 -235.19765 0 2909000 -235.19768 -235.19768 4.148616 2.2068571 2.0113058 8.2276851 -235.19768 0 2909100 -235.19771 -235.19771 -6.2288031 -7.6018031 -7.8430253 -3.2415807 -235.19771 0 2909200 -235.19773 -235.19773 -2.9590607 -1.0248445 -0.82541516 -7.0269224 -235.19773 0 2909300 -235.19775 -235.19775 3.6170112 2.1350768 1.9922078 6.7237489 -235.19775 0 2909400 -235.19777 -235.19777 -5.1295278 -6.2180516 -6.4110295 -2.7595023 -235.19777 0 2909500 -235.19778 -235.19778 -2.3292908 -0.65681929 -0.48235041 -5.8487026 -235.19778 0 2909600 -235.1978 -235.1978 3.1200346 1.7849724 1.6562499 5.9188815 -235.1978 0 2909700 -235.19781 -235.19781 -4.3803383 -5.3216869 -5.4875235 -2.3318046 -235.19781 0 2909800 -235.19782 -235.19782 -1.8291399 -0.37283267 -0.21930692 -4.8952802 -235.19782 0 2909900 -235.19784 -235.19784 2.8217506 1.6143781 1.4991978 5.3516761 -235.19784 0 2910000 -235.19785 -235.19785 -3.7328569 -4.5903267 -4.7379667 -1.8702774 -235.19785 0 2910100 -235.19786 -235.19786 -1.4756597 -0.1624503 -0.022722893 -4.2418058 -235.19786 0 2910200 -235.19787 -235.19787 2.8069518 1.755954 1.6606009 5.0043005 -235.19787 0 2910300 -235.19787 -235.19787 -3.1251666 -3.9267777 -4.0600663 -1.3886558 -235.19787 0 2910400 -235.19788 -235.19788 -1.1869828 0.069299351 0.20474148 -3.8349892 -235.19788 0 2910500 -235.19789 -235.19789 2.5795476 1.5928265 1.503702 4.6421142 -235.19789 0 2910600 -235.1979 -235.1979 -2.6062178 -3.3385561 -3.456935 -1.0231623 -235.1979 0 2910700 -235.19791 -235.19791 -0.93702641 0.30483123 0.440728 -3.5566385 -235.19791 0 2910800 -235.19804 -235.19804 -6.1130586 -1.5232583 -1.0370859 -15.778832 -235.19804 0 2910900 -235.19808 -235.19808 -1.9203829 -1.7180202 -1.6797392 -2.3633893 -235.19808 0 2911000 -235.19809 -235.19809 0.48665804 0.54248743 -0.26356547 1.1810522 -235.19809 0 2911100 -235.19809 -235.19809 -0.079819096 -0.12559831 0.021669705 -0.13552869 -235.19809 0 2911200 -235.19809 -235.19809 0.013021785 0.0077694237 0.017437195 0.013858736 -235.19809 0 2911232 -235.19809 -235.19809 -0.0093529861 -0.01582332 0.00059650077 -0.012832139 -235.19809 0 Loop time of 2.09444 on 1 procs for 3282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.189177745 -235.198087465 -235.198087465 Force two-norm initial, final = 1.37742 4.69354e-05 Force max component initial, final = 1.1992 3.39744e-05 Final line search alpha, max atom move = 1 3.39744e-05 Iterations, force evaluations = 3282 6563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80376 | 0.80376 | 0.80376 | 0.0 | 38.38 Neigh | 0.9626 | 0.9626 | 0.9626 | 0.0 | 45.96 Comm | 0.14362 | 0.14362 | 0.14362 | 0.0 | 6.86 Output | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.03 Modify | 0.0028932 | 0.0028932 | 0.0028932 | 0.0 | 0.14 Other | | 0.181 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 4824 Dangerous builds = 4327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2911232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2911232 -235.18729 -235.18729 340.86017 237.37896 247.62889 537.57266 -235.18729 0 2911300 -235.1931 -235.1931 9.1368581 13.736148 14.463963 -0.78953708 -235.1931 0 2911400 -235.19329 -235.19329 -14.561283 -13.189634 -13.120535 -17.373679 -235.19329 0 2911500 -235.19341 -235.19341 -5.5878332 -11.056102 -11.94247 6.2350728 -235.19341 0 2911600 -235.19372 -235.19372 -5.6377533 -3.6206868 -3.3711672 -9.9214059 -235.19372 0 2911700 -235.19392 -235.19392 13.871379 12.458768 12.385672 16.769696 -235.19392 0 2911800 -235.19398 -235.19398 -1.3812909 -0.87055687 -0.8049506 -2.4683651 -235.19398 0 2911900 -235.19401 -235.19401 -0.11148062 0.14412241 0.083225029 -0.56178929 -235.19401 0 2912000 -235.19401 -235.19401 -0.036885065 0.18758416 -0.21032804 -0.08791131 -235.19401 0 2912100 -235.19401 -235.19401 -0.10767429 -0.074407839 -0.13750689 -0.11110813 -235.19401 0 2912200 -235.19401 -235.19401 -0.050037777 -0.09617731 -0.027697258 -0.026238762 -235.19401 0 2912300 -235.19401 -235.19401 -0.041576564 -0.046198363 -0.026764258 -0.05176707 -235.19401 0 2912400 -235.19401 -235.19401 0.021447621 0.061573156 0.031226059 -0.028456352 -235.19401 0 2912500 -235.19401 -235.19401 0.0082547449 0.0043525151 -0.0020865201 0.02249824 -235.19401 0 2912600 -235.19401 -235.19401 0.012103039 0.011598548 0.003675905 0.021034664 -235.19401 0 2912700 -235.19401 -235.19401 -0.0010488908 0.0029648321 -0.005682174 -0.0004293306 -235.19401 0 2912800 -235.19401 -235.19401 -0.0082813204 -0.012724954 -0.0085486669 -0.0035703401 -235.19401 0 2912900 -235.19401 -235.19401 -0.0083155908 -0.0027937586 -0.014048348 -0.0081046658 -235.19401 0 2913000 -235.19401 -235.19401 -0.014783058 -0.029751454 -0.0072781235 -0.0073195975 -235.19401 0 2913075 -235.19401 -235.19401 -2.9672015e-06 0.00013326105 6.0820026e-05 -0.00020298268 -235.19401 0 Loop time of 0.758935 on 1 procs for 1843 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 = -235.187292022 -235.194012451 -235.194012451 Force two-norm initial, final = 1.38006 6.06432e-07 Force max component initial, final = 1.15405 4.35706e-07 Final line search alpha, max atom move = 1 4.35706e-07 Iterations, force evaluations = 1843 3686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43125 | 0.43125 | 0.43125 | 0.0 | 56.82 Neigh | 0.18625 | 0.18625 | 0.18625 | 0.0 | 24.54 Comm | 0.044457 | 0.044457 | 0.044457 | 0.0 | 5.86 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.04 Modify | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 0.21 Other | | 0.09509 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 890 Dangerous builds = 766 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2913075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2913075 -235.19373 -235.19373 276.57441 203.37161 230.87805 395.47356 -235.19373 0 2913100 -235.19574 -235.19574 -20.352543 -24.558873 -27.835052 -8.6637029 -235.19574 0 2913200 -235.19586 -235.19586 -5.5024578 -1.8477416 -1.5502446 -13.109387 -235.19586 0 2913300 -235.19592 -235.19592 5.8105837 3.1181672 2.902394 11.41119 -235.19592 0 2913400 -235.19596 -235.19596 -7.5352248 -9.279782 -9.4734005 -3.852492 -235.19596 0 2913500 -235.19599 -235.19599 -3.114078 -1.0596889 -0.8945678 -7.3879772 -235.19599 0 2913600 -235.19601 -235.19601 3.8196257 2.2838805 2.1640177 7.0109789 -235.19601 0 2913700 -235.19603 -235.19603 -4.8862352 -5.9779317 -6.0996437 -2.5811303 -235.19603 0 2913800 -235.19604 -235.19604 -1.9218554 -0.39882417 -0.2745317 -5.0922104 -235.19604 0 2913900 -235.19605 -235.19605 2.9709292 1.7636539 1.6701153 5.4790184 -235.19605 0 2914000 -235.19606 -235.19606 -3.4034014 -4.277455 -4.3720874 -1.560662 -235.19606 0 2914100 -235.19607 -235.19607 -1.169471 0.11944677 0.22692562 -3.8547854 -235.19607 0 2914200 -235.19617 -235.19617 -10.18402 -7.9821482 -11.763786 -10.806126 -235.19617 0 2914300 -235.1962 -235.1962 0.020734292 -0.02836021 -0.031554361 0.12211745 -235.1962 0 2914400 -235.1962 -235.1962 -0.027472471 0.019248608 -0.022374427 -0.079291592 -235.1962 0 2914500 -235.1962 -235.1962 -0.22214682 -0.11549302 -0.43174863 -0.11919883 -235.1962 0 2914600 -235.1962 -235.1962 -0.048299258 -0.12596984 -0.011101502 -0.0078264355 -235.1962 0 2914700 -235.1962 -235.1962 -0.02181967 -0.029502818 -0.047342058 0.011385864 -235.1962 0 2914713 -235.1962 -235.1962 0.011169576 0.0024071449 0.026999458 0.0041021245 -235.1962 0 Loop time of 0.956283 on 1 procs for 1638 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 = -235.193729824 -235.196197653 -235.196197653 Force two-norm initial, final = 1.08121 7.25804e-05 Force max component initial, final = 0.849409 5.80042e-05 Final line search alpha, max atom move = 1 5.80042e-05 Iterations, force evaluations = 1638 3276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40106 | 0.40106 | 0.40106 | 0.0 | 41.94 Neigh | 0.4001 | 0.4001 | 0.4001 | 0.0 | 41.84 Comm | 0.063047 | 0.063047 | 0.063047 | 0.0 | 6.59 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.03 Modify | 0.0014889 | 0.0014889 | 0.0014889 | 0.0 | 0.16 Other | | 0.09028 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1919 Dangerous builds = 1707 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2914713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2914713 -235.1971 -235.1971 270.23551 208.55738 226.55748 375.59166 -235.1971 0 2914800 -235.19894 -235.19894 -7.5718104 -9.4002065 -9.5015039 -3.8137209 -235.19894 0 2914900 -235.19897 -235.19897 -3.1736251 -1.0533072 -0.96727501 -7.5002932 -235.19897 0 2915000 -235.199 -235.199 3.8137596 2.2696562 2.2088938 6.9627289 -235.199 0 2915100 -235.19911 -235.19911 -3.4469225 -0.84853094 -0.74131132 -8.7509253 -235.19911 0 2915200 -235.19916 -235.19916 -1.0554664 1.340346 -2.6094768 -1.8972684 -235.19916 0 2915300 -235.19916 -235.19916 -0.21654988 -0.3063074 -0.2316331 -0.11170913 -235.19916 0 2915400 -235.19916 -235.19916 -0.13472211 -0.20101628 0.0089254464 -0.21207549 -235.19916 0 2915500 -235.19916 -235.19916 0.001966712 0.0010836366 -0.012861748 0.017678247 -235.19916 0 2915600 -235.19916 -235.19916 0.0010689097 -0.00091789801 -0.00017896284 0.00430359 -235.19916 0 2915700 -235.19916 -235.19916 0.00034199225 0.00010183808 9.9140531e-05 0.00082499813 -235.19916 0 2915800 -235.19916 -235.19916 0.00013243342 -8.9794406e-05 -0.00014053367 0.00062762834 -235.19916 0 2915885 -235.19916 -235.19916 -3.7149795e-05 -8.8611507e-05 2.457511e-05 -4.7412987e-05 -235.19916 0 Loop time of 0.510302 on 1 procs for 1172 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 = -235.197095903 -235.199162335 -235.199162335 Force two-norm initial, final = 1.04802 3.06989e-07 Force max component initial, final = 0.806998 1.90459e-07 Final line search alpha, max atom move = 1 1.90459e-07 Iterations, force evaluations = 1172 2343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27071 | 0.27071 | 0.27071 | 0.0 | 53.05 Neigh | 0.14675 | 0.14675 | 0.14675 | 0.0 | 28.76 Comm | 0.031322 | 0.031322 | 0.031322 | 0.0 | 6.14 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.04 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.20 Other | | 0.06029 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 723 Dangerous builds = 647 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2915885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2915885 -235.20077 -235.20077 245.85383 195.82349 206.62616 335.11183 -235.20077 0 2915900 -235.2018 -235.2018 -27.978462 -29.756037 -25.992962 -28.186386 -235.2018 0 2916000 -235.20201 -235.20201 -5.8506164 -12.314943 -12.442917 7.2060107 -235.20201 0 2916100 -235.2021 -235.2021 4.2617651 6.76118 6.8097525 -0.78563734 -235.2021 0 2916200 -235.20215 -235.20215 -7.0820309 -6.3719614 -6.3657191 -8.5084122 -235.20215 0 2916300 -235.20228 -235.20228 4.2027788 -0.007925983 -0.11982003 12.736083 -235.20228 0 2916400 -235.20232 -235.20232 5.4204873 5.0864395 3.8000089 7.3750136 -235.20232 0 2916500 -235.20233 -235.20233 -0.5432005 1.3763907 -1.2844686 -1.7215235 -235.20233 0 2916600 -235.20233 -235.20233 -0.14878776 -0.20676716 -0.12056594 -0.11903017 -235.20233 0 2916700 -235.20233 -235.20233 0.0039347327 -0.012441532 0.023233535 0.0010121952 -235.20233 0 2916800 -235.20233 -235.20233 0.023935292 0.016335312 0.052595991 0.0028745719 -235.20233 0 2916900 -235.20233 -235.20233 0.0044520981 0.0043923275 0.0026786931 0.0062852738 -235.20233 0 2917000 -235.20233 -235.20233 -0.00026165009 -0.00020324646 -0.00041823417 -0.00016346964 -235.20233 0 2917031 -235.20233 -235.20233 -3.4879186e-08 7.9840386e-07 1.1551182e-06 -2.0581596e-06 -235.20233 0 Loop time of 0.509502 on 1 procs for 1146 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200769456 -235.20233142 -235.20233142 Force two-norm initial, final = 0.9489 1.10815e-08 Force max component initial, final = 0.720272 4.42428e-09 Final line search alpha, max atom move = 1 4.42428e-09 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26472 | 0.26472 | 0.26472 | 0.0 | 51.96 Neigh | 0.15372 | 0.15372 | 0.15372 | 0.0 | 30.17 Comm | 0.031268 | 0.031268 | 0.031268 | 0.0 | 6.14 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.04 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.20 Other | | 0.0586 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 742 Dangerous builds = 652 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2917031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2917031 -235.20424 -235.20424 204.49842 167.01267 172.07564 274.40697 -235.20424 0 2917100 -235.20497 -235.20497 -7.3321763 -2.2537886 -2.2126097 -17.53013 -235.20497 0 2917200 -235.20507 -235.20507 6.5826629 3.5244013 3.5006041 12.722983 -235.20507 0 2917300 -235.20511 -235.20511 -7.2149254 -8.9907872 -9.0027223 -3.6512669 -235.20511 0 2917400 -235.20514 -235.20514 -4.7617927 -3.6498148 -3.6404805 -6.9950829 -235.20514 0 2917500 -235.20516 -235.20516 -1.7522563 -3.7176082 -3.7320427 2.192882 -235.20516 0 2917600 -235.20517 -235.20517 2.7586304 3.5734687 3.5791203 1.1233022 -235.20517 0 2917700 -235.20518 -235.20518 -2.8457102 -2.1292138 -2.1232607 -4.2846562 -235.20518 0 2917800 -235.20523 -235.20523 3.5718959 5.181263 5.1924868 0.34193774 -235.20523 0 2917900 -235.20524 -235.20524 3.5934666 2.2997102 4.8422557 3.6384341 -235.20524 0 2918000 -235.20525 -235.20525 0.12001496 -0.1568624 0.58937466 -0.072467374 -235.20525 0 2918100 -235.20525 -235.20525 -0.0083141106 0.029408709 -0.038592841 -0.0157582 -235.20525 0 2918200 -235.20525 -235.20525 0.056075527 0.035723801 0.059625245 0.072877536 -235.20525 0 2918300 -235.20525 -235.20525 0.0035835542 -0.00053339014 0.0025303699 0.0087536828 -235.20525 0 2918385 -235.20525 -235.20525 -0.0120986 -0.0018780906 -0.014561104 -0.019856606 -235.20525 0 Loop time of 0.708416 on 1 procs for 1354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204240855 -235.205246658 -235.205246658 Force two-norm initial, final = 0.786536 5.72004e-05 Force max component initial, final = 0.589979 4.26976e-05 Final line search alpha, max atom move = 1 4.26976e-05 Iterations, force evaluations = 1354 2708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32616 | 0.32616 | 0.32616 | 0.0 | 46.04 Neigh | 0.26338 | 0.26338 | 0.26338 | 0.0 | 37.18 Comm | 0.045656 | 0.045656 | 0.045656 | 0.0 | 6.44 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.04 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.17 Other | | 0.07178 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1333 Dangerous builds = 1214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2918385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2918385 -235.20686 -235.20686 141.71447 118.19532 118.55235 188.39573 -235.20686 0 2918400 -235.20702 -235.20702 -14.37859 -2.2757444 -2.2741511 -38.585873 -235.20702 0 2918500 -235.2072 -235.2072 7.1253558 3.7567496 3.7554361 13.863882 -235.2072 0 2918600 -235.20725 -235.20725 -6.6223279 -8.2580042 -8.2596508 -3.3493288 -235.20725 0 2918700 -235.20726 -235.20726 -2.0163651 -0.37875564 -0.37740632 -5.2929332 -235.20726 0 2918800 -235.20731 -235.20731 -2.3256906 -1.0016702 -1.2670099 -4.7083918 -235.20731 0 2918900 -235.20732 -235.20732 -0.32606707 -0.10186146 -0.37235208 -0.50398768 -235.20732 0 2919000 -235.20732 -235.20732 0.15374172 0.17076778 -0.1435055 0.43396287 -235.20732 0 2919100 -235.20732 -235.20732 -0.04878769 -0.0096221541 -0.24500249 0.10826157 -235.20732 0 2919200 -235.20732 -235.20732 0.10190234 0.099289496 0.094845889 0.11157164 -235.20732 0 2919300 -235.20732 -235.20732 0.00019262804 -0.0005569967 -0.00068797769 0.0018228585 -235.20732 0 2919400 -235.20732 -235.20732 -7.2505466e-05 -0.00083980224 -0.00055053126 0.0011728171 -235.20732 0 2919500 -235.20732 -235.20732 1.5133873e-05 2.334439e-05 2.3613612e-05 -1.5563827e-06 -235.20732 0 2919600 -235.20732 -235.20732 1.0256606e-07 8.1646074e-08 8.5779584e-08 1.4027251e-07 -235.20732 0 2919642 -235.20732 -235.20732 4.0296864e-08 4.6736644e-08 4.5132922e-08 2.9021025e-08 -235.20732 0 Loop time of 0.523374 on 1 procs for 1257 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 = -235.206858603 -235.207324963 -235.207324963 Force two-norm initial, final = 0.544061 1.55548e-10 Force max component initial, final = 0.405158 1.00523e-10 Final line search alpha, max atom move = 1 1.00523e-10 Iterations, force evaluations = 1257 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28871 | 0.28871 | 0.28871 | 0.0 | 55.16 Neigh | 0.13994 | 0.13994 | 0.13994 | 0.0 | 26.74 Comm | 0.030946 | 0.030946 | 0.030946 | 0.0 | 5.91 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.04 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.21 Other | | 0.06246 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 699 Dangerous builds = 630 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2919642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2919642 -235.2082 -235.2082 61.154789 51.071151 52.10093 80.292285 -235.2082 0 2919700 -235.20824 -235.20824 2.9066259 4.6301195 4.6308506 -0.54109245 -235.20824 0 2919800 -235.20826 -235.20826 -2.9690873 -2.3925605 -2.3910172 -4.1236841 -235.20826 0 2919900 -235.20827 -235.20827 2.1843085 4.547708 4.5488081 -2.5435907 -235.20827 0 2920000 -235.20828 -235.20828 -0.037705242 -0.0689551 -0.054481037 0.010320411 -235.20828 0 2920100 -235.20828 -235.20828 0.061780405 -0.03844535 0.1508493 0.072937262 -235.20828 0 2920200 -235.20828 -235.20828 0.0036610161 0.0026095875 0.00503627 0.0033371909 -235.20828 0 2920300 -235.20828 -235.20828 0.0031253632 0.0058782192 -0.00026027636 0.0037581469 -235.20828 0 2920400 -235.20828 -235.20828 -0.00027495913 -0.00053521206 -0.00021902436 -7.0640977e-05 -235.20828 0 2920500 -235.20828 -235.20828 -0.00018626978 -0.00014041877 -0.0003907044 -2.7686178e-05 -235.20828 0 2920600 -235.20828 -235.20828 -4.2341115e-05 5.770126e-05 -0.00017573555 -8.989056e-06 -235.20828 0 2920700 -235.20828 -235.20828 -4.2563659e-08 9.3018853e-06 -8.9416552e-06 -4.8792103e-07 -235.20828 0 2920800 -235.20828 -235.20828 3.6861711e-05 1.3256631e-05 8.8283184e-05 9.0453169e-06 -235.20828 0 2920900 -235.20828 -235.20828 4.370309e-06 -1.284936e-05 2.6618591e-05 -6.5830412e-07 -235.20828 0 2920967 -235.20828 -235.20828 1.2947606e-06 -1.8009878e-06 3.5503281e-06 2.1349415e-06 -235.20828 0 Loop time of 0.475218 on 1 procs for 1325 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 = -235.208197976 -235.208278444 -235.208278444 Force two-norm initial, final = 0.234165 1.02541e-08 Force max component initial, final = 0.172704 7.63694e-09 Final line search alpha, max atom move = 1 7.63694e-09 Iterations, force evaluations = 1325 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29971 | 0.29971 | 0.29971 | 0.0 | 63.07 Neigh | 0.082974 | 0.082974 | 0.082974 | 0.0 | 17.46 Comm | 0.026187 | 0.026187 | 0.026187 | 0.0 | 5.51 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.05 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.23 Other | | 0.06502 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 428 Dangerous builds = 386 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2920967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2920967 -235.2078 -235.2078 -28.798507 -24.079505 -24.833742 -37.482273 -235.2078 0 2921000 -235.20781 -235.20781 2.8482008 1.6014258 5.0088624 1.9343142 -235.20781 0 2921100 -235.20781 -235.20781 -0.11666891 -0.13323219 -0.21487413 -0.0019004166 -235.20781 0 2921200 -235.20781 -235.20781 -0.0079222241 -0.018949716 -0.0052908377 0.00047388145 -235.20781 0 2921300 -235.20781 -235.20781 -0.015780499 -0.039359211 0.021757295 -0.029739582 -235.20781 0 2921400 -235.20781 -235.20781 0.017155043 0.032583747 0.011559679 0.0073217028 -235.20781 0 2921500 -235.20781 -235.20781 0.0091614482 0.010751788 -0.0054067654 0.022139322 -235.20781 0 2921600 -235.20781 -235.20781 0.0016058668 -0.00062993614 0.0020151102 0.0034324263 -235.20781 0 2921700 -235.20781 -235.20781 -6.7938254e-06 -0.00010986233 2.0922634e-05 6.8558218e-05 -235.20781 0 2921800 -235.20781 -235.20781 1.3287137e-05 1.7295236e-05 1.2193082e-05 1.0373093e-05 -235.20781 0 2921900 -235.20781 -235.20781 2.080389e-08 -1.7374384e-08 1.3038206e-08 6.6747849e-08 -235.20781 0 2921983 -235.20781 -235.20781 -2.1253354e-09 5.4758214e-11 -2.7893803e-09 -3.6413841e-09 -235.20781 0 Loop time of 0.290769 on 1 procs for 1016 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 = -235.20779738 -235.207814538 -235.207814538 Force two-norm initial, final = 0.110075 3.39417e-11 Force max component initial, final = 0.0806285 7.8885e-12 Final line search alpha, max atom move = 1 7.8885e-12 Iterations, force evaluations = 1016 2031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22304 | 0.22304 | 0.22304 | 0.0 | 76.71 Neigh | 0.0030394 | 0.0030394 | 0.0030394 | 0.0 | 1.05 Comm | 0.014216 | 0.014216 | 0.014216 | 0.0 | 4.89 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.06 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.28 Other | | 0.04949 | | | 17.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2921983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2921983 -235.20585 -235.20585 -115.8189 -97.628963 -98.180395 -151.64734 -235.20585 0 2922000 -235.20606 -235.20606 6.8020144 10.439948 10.568781 -0.60268568 -235.20606 0 2922100 -235.20609 -235.20609 -4.8430114 -4.4716616 -4.4696159 -5.5877568 -235.20609 0 2922200 -235.20614 -235.20614 -2.6654317 -0.96901079 -0.87126804 -6.1560161 -235.20614 0 2922300 -235.20614 -235.20614 -0.10730731 0.23805162 0.12311814 -0.68309168 -235.20614 0 2922400 -235.20614 -235.20614 0.17892217 -0.037337994 0.12099351 0.45311099 -235.20614 0 2922500 -235.20614 -235.20614 0.058169566 0.045810864 0.017984799 0.11071303 -235.20614 0 2922600 -235.20614 -235.20614 0.0074419469 0.010650491 0.0017840178 0.0098913321 -235.20614 0 2922700 -235.20614 -235.20614 0.02399075 0.027895913 0.025457566 0.018618773 -235.20614 0 2922800 -235.20614 -235.20614 0.00061438342 0.017595203 -0.0035706789 -0.012181373 -235.20614 0 2922809 -235.20614 -235.20614 0.0066149363 0.0079265587 -0.0054987146 0.017416965 -235.20614 0 Loop time of 0.308752 on 1 procs for 826 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20585274 -235.206141253 -235.206141253 Force two-norm initial, final = 0.443256 4.522e-05 Force max component initial, final = 0.326198 3.74615e-05 Final line search alpha, max atom move = 1 3.74615e-05 Iterations, force evaluations = 826 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18183 | 0.18183 | 0.18183 | 0.0 | 58.89 Neigh | 0.067492 | 0.067492 | 0.067492 | 0.0 | 21.86 Comm | 0.018397 | 0.018397 | 0.018397 | 0.0 | 5.96 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.06 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.22 Other | | 0.04017 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 354 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2922809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2922809 -235.20266 -235.20266 -189.95451 -158.79142 -162.15498 -248.91712 -235.20266 0 2922900 -235.20329 -235.20329 -6.5353741 -3.0160954 -2.9791741 -13.610853 -235.20329 0 2923000 -235.20335 -235.20335 6.7307724 5.6184753 5.609967 8.963875 -235.20335 0 2923100 -235.20337 -235.20337 -5.6831866 -7.1308638 -7.150438 -2.768258 -235.20337 0 2923200 -235.20343 -235.20343 -1.029535 -1.7897704 -1.7992398 0.50040536 -235.20343 0 2923300 -235.20346 -235.20346 0.048574171 0.095188534 0.099618307 -0.049084327 -235.20346 0 2923400 -235.20346 -235.20346 0.12281284 0.14240238 0.16294761 0.06308852 -235.20346 0 2923500 -235.20346 -235.20346 0.15670453 0.59614808 -0.1726263 0.046591805 -235.20346 0 2923600 -235.20346 -235.20346 -0.047591309 -0.070564935 -0.069297062 -0.0029119315 -235.20346 0 2923700 -235.20346 -235.20346 -0.0034406726 -0.0079453231 0.00028295938 -0.002659654 -235.20346 0 2923800 -235.20346 -235.20346 -0.0019992223 -0.013228479 0.00533003 0.0019007823 -235.20346 0 2923900 -235.20346 -235.20346 -0.00021990035 -0.00023423873 -3.747693e-05 -0.00038798538 -235.20346 0 2923940 -235.20346 -235.20346 -0.000219462 -0.00044805642 -0.00024253992 3.2210349e-05 -235.20346 0 Loop time of 0.517438 on 1 procs for 1131 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202664319 -235.203461341 -235.203461341 Force two-norm initial, final = 0.726984 1.6738e-06 Force max component initial, final = 0.535354 9.63475e-07 Final line search alpha, max atom move = 1 9.63475e-07 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26179 | 0.26179 | 0.26179 | 0.0 | 50.59 Neigh | 0.16265 | 0.16265 | 0.16265 | 0.0 | 31.43 Comm | 0.032383 | 0.032383 | 0.032383 | 0.0 | 6.26 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.04 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.19 Other | | 0.05945 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 778 Dangerous builds = 743 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2923940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2923940 -235.19903 -235.19903 -236.29332 -192.92257 -203.61316 -312.34422 -235.19903 0 2924000 -235.19979 -235.19979 -16.384667 -12.789064 -12.698863 -23.666074 -235.19979 0 2924100 -235.20007 -235.20007 -3.706429 -10.282136 -10.501112 9.6639614 -235.20007 0 2924200 -235.20015 -235.20015 2.5588193 4.9510715 5.037967 -2.3125805 -235.20015 0 2924300 -235.20019 -235.20019 -7.1105819 -5.9226433 -5.8954555 -9.5136469 -235.20019 0 2924400 -235.20022 -235.20022 -1.3077659 -3.8062429 -3.8915904 3.7745355 -235.20022 0 2924500 -235.20023 -235.20023 2.5178258 3.6000102 3.6418674 0.3115998 -235.20023 0 2924600 -235.20024 -235.20024 -3.2011475 -2.6367304 -2.6233896 -4.3433227 -235.20024 0 2924700 -235.20031 -235.20031 1.4730125 1.1690853 0.50736023 2.742592 -235.20031 0 2924800 -235.20033 -235.20033 -0.82189545 -0.59384002 0.089239227 -1.9610856 -235.20033 0 2924900 -235.20034 -235.20034 -0.052347116 0.038112227 0.04377817 -0.23893174 -235.20034 0 2925000 -235.20034 -235.20034 -0.031852277 -0.075477466 -0.039244581 0.019165216 -235.20034 0 2925100 -235.20034 -235.20034 -0.0036232822 -0.0094166248 0.0015197586 -0.0029729805 -235.20034 0 2925136 -235.20034 -235.20034 -0.0073355741 -0.0071627844 -0.0089387275 -0.0059052103 -235.20034 0 Loop time of 0.694903 on 1 procs for 1196 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 = -235.199028991 -235.200337883 -235.200337883 Force two-norm initial, final = 0.905804 3.26864e-05 Force max component initial, final = 0.671613 1.92167e-05 Final line search alpha, max atom move = 1 1.92167e-05 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28467 | 0.28467 | 0.28467 | 0.0 | 40.97 Neigh | 0.29702 | 0.29702 | 0.29702 | 0.0 | 42.74 Comm | 0.046514 | 0.046514 | 0.046514 | 0.0 | 6.69 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.15 Other | | 0.06545 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 1408 Dangerous builds = 1339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2925136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2925136 -235.19546 -235.19546 -263.08594 -208.81952 -227.90479 -352.5335 -235.19546 0 2925200 -235.19639 -235.19639 -6.6550047 -21.609614 -22.631847 24.276446 -235.19639 0 2925300 -235.19685 -235.19685 4.730568 10.035858 10.439148 -6.2833023 -235.19685 0 2925400 -235.19698 -235.19698 -7.1116667 -6.1233001 -6.0782782 -9.1334218 -235.19698 0 2925500 -235.19703 -235.19703 -3.8550617 -7.072287 -7.3120322 2.819134 -235.19703 0 2925600 -235.19706 -235.19706 2.6429115 4.3497389 4.484085 -0.90508933 -235.19706 0 2925700 -235.19708 -235.19708 -4.931621 -4.2858668 -4.2587436 -6.2502526 -235.19708 0 2925800 -235.1971 -235.1971 -1.854165 -3.8954059 -4.0462356 2.3791463 -235.1971 0 2925900 -235.19721 -235.19721 -0.66047713 -0.90838675 -0.20192333 -0.87112131 -235.19721 0 2926000 -235.19724 -235.19724 1.0947357 1.0498422 0.73728891 1.497076 -235.19724 0 2926100 -235.19724 -235.19724 0.086493897 -0.3036325 0.17323538 0.38987881 -235.19724 0 2926200 -235.19724 -235.19724 -0.025055245 -0.067751418 -0.042473765 0.035059449 -235.19724 0 2926300 -235.19724 -235.19724 0.00043702344 0.0029443651 -0.002980362 0.0013470672 -235.19724 0 2926400 -235.19724 -235.19724 0.00022433183 7.8195208e-05 0.00037212939 0.0002226709 -235.19724 0 2926454 -235.19724 -235.19724 2.7692982e-06 2.2060739e-05 -1.4519136e-05 7.6629132e-07 -235.19724 0 Loop time of 0.701438 on 1 procs for 1318 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195455209 -235.197237257 -235.197237257 Force two-norm initial, final = 1.01143 1.03477e-07 Force max component initial, final = 0.757808 4.74063e-08 Final line search alpha, max atom move = 1 4.74063e-08 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30042 | 0.30042 | 0.30042 | 0.0 | 42.83 Neigh | 0.28652 | 0.28652 | 0.28652 | 0.0 | 40.85 Comm | 0.046249 | 0.046249 | 0.046249 | 0.0 | 6.59 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.03 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.15 Other | | 0.06695 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1456 Dangerous builds = 1394 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2926454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2926454 -235.19257 -235.19257 -268.41778 -203.27861 -234.41461 -367.56011 -235.19257 0 2926500 -235.19344 -235.19344 -11.774887 -28.387457 -30.526804 23.5896 -235.19344 0 2926600 -235.19408 -235.19408 6.3338732 14.885476 16.086885 -11.970742 -235.19408 0 2926700 -235.19432 -235.19432 -8.8449361 -7.5129719 -7.3930452 -11.628791 -235.19432 0 2926800 -235.19441 -235.19441 -2.3482815 -6.7951373 -7.3876275 7.1379204 -235.19441 0 2926900 -235.19446 -235.19446 3.1866052 5.1476635 5.4364816 -1.0243295 -235.19446 0 2927000 -235.19449 -235.19449 -5.9765602 -5.2832601 -5.2331022 -7.4133184 -235.19449 0 2927100 -235.19451 -235.19451 -1.9989723 -4.2617531 -4.5711306 2.8359667 -235.19451 0 2927200 -235.19464 -235.19464 -2.517174 -0.32510897 -0.024815676 -7.2015973 -235.19464 0 2927300 -235.19467 -235.19467 0.68610526 -2.7607066 3.9952445 0.82377786 -235.19467 0 2927400 -235.19469 -235.19469 0.8155648 0.17940532 1.5383327 0.72895633 -235.19469 0 2927500 -235.19469 -235.19469 0.029501493 0.042794724 0.033792153 0.011917601 -235.19469 0 2927600 -235.19469 -235.19469 1.7549816e-05 -0.00041393892 6.3408228e-05 0.00040318014 -235.19469 0 2927700 -235.19469 -235.19469 1.49136e-05 3.554488e-05 -9.4365444e-06 1.8632464e-05 -235.19469 0 2927800 -235.19469 -235.19469 2.3507104e-07 -1.4022154e-06 -3.860338e-07 2.4934623e-06 -235.19469 0 2927863 -235.19469 -235.19469 4.7883085e-08 9.9123178e-09 1.4176175e-07 -8.024817e-09 -235.19469 0 Loop time of 0.753258 on 1 procs for 1409 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 = -235.192568136 -235.19468718 -235.19468718 Force two-norm initial, final = 1.03745 7.62568e-10 Force max component initial, final = 0.789844 3.04557e-10 Final line search alpha, max atom move = 0.5 1.52279e-10 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32522 | 0.32522 | 0.32522 | 0.0 | 43.18 Neigh | 0.30525 | 0.30525 | 0.30525 | 0.0 | 40.52 Comm | 0.049532 | 0.049532 | 0.049532 | 0.0 | 6.58 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.03 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.16 Other | | 0.07178 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1512 Dangerous builds = 1446 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2927863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2927863 -235.19148 -235.19148 -269.2726 -189.50479 -228.69889 -389.61412 -235.19148 0 2927900 -235.1946 -235.1946 -18.357453 -23.007768 -25.114848 -6.9497428 -235.1946 0 2928000 -235.19465 -235.19465 2.8986479 1.6885409 1.5756891 5.4317138 -235.19465 0 2928100 -235.19466 -235.19466 -3.6563229 -4.5213846 -4.6703621 -1.777222 -235.19466 0 2928200 -235.19467 -235.19467 -1.4039509 -0.12247192 0.022437746 -4.1118186 -235.19467 0 2928300 -235.19483 -235.19483 0.42355892 -1.3151217 -0.59668762 3.1824861 -235.19483 0 2928400 -235.19484 -235.19484 -0.1771125 0.32347784 -0.99077534 0.13596 -235.19484 0 2928500 -235.19484 -235.19484 0.29046894 0.30063481 0.15049002 0.420282 -235.19484 0 2928600 -235.19484 -235.19484 -0.0048163068 0.044599557 0.03743437 -0.096482847 -235.19484 0 2928700 -235.19484 -235.19484 -0.011528462 -0.060277388 0.0054565843 0.020235419 -235.19484 0 2928800 -235.19484 -235.19484 0.033045302 0.030734057 0.037280129 0.03112172 -235.19484 0 2928900 -235.19484 -235.19484 -0.0080028032 0.0033035325 -0.011256355 -0.016055587 -235.19484 0 2929000 -235.19484 -235.19484 -0.00011747783 7.7790757e-05 -0.00019270031 -0.00023752393 -235.19484 0 2929100 -235.19484 -235.19484 -2.3216861e-05 -7.1595303e-06 -8.4100829e-05 2.1609775e-05 -235.19484 0 2929200 -235.19484 -235.19484 -4.2301318e-05 -4.1999726e-05 -4.254425e-05 -4.2359977e-05 -235.19484 0 2929253 -235.19484 -235.19484 2.5224893e-05 6.521818e-05 6.5337436e-06 3.9227536e-06 -235.19484 0 Loop time of 0.588873 on 1 procs for 1390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191481672 -235.194838175 -235.194838175 Force two-norm initial, final = 1.05729 1.47584e-07 Force max component initial, final = 0.836937 1.40029e-07 Final line search alpha, max atom move = 1 1.40029e-07 Iterations, force evaluations = 1390 2780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34227 | 0.34227 | 0.34227 | 0.0 | 58.12 Neigh | 0.13417 | 0.13417 | 0.13417 | 0.0 | 22.78 Comm | 0.034153 | 0.034153 | 0.034153 | 0.0 | 5.80 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.04 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.22 Other | | 0.07674 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 640 Dangerous builds = 560 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2929253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2929253 -235.20234 -235.20234 -291.74915 -182.38947 -222.5446 -470.31337 -235.20234 0 2929300 -235.20821 -235.20821 -54.420898 -56.456137 -58.070078 -48.736478 -235.20821 0 2929400 -235.209 -235.209 -3.9614606 -8.0702466 -8.843005 5.0288698 -235.209 0 2929500 -235.20905 -235.20905 3.3745379 5.5077094 5.9199962 -1.3040918 -235.20905 0 2929600 -235.20909 -235.20909 -6.9465706 -6.1230583 -6.073491 -8.6431625 -235.20909 0 2929700 -235.20913 -235.20913 -2.246865 -4.8804444 -5.3647901 3.5046395 -235.20913 0 2929800 -235.20916 -235.20916 2.5023631 4.0892029 4.3988605 -0.980974 -235.20916 0 2929900 -235.20918 -235.20918 -5.4418957 -4.7656343 -4.7192908 -6.840762 -235.20918 0 2930000 -235.20934 -235.20934 2.6899753 3.3849765 3.5411061 1.1438435 -235.20934 0 2930100 -235.20934 -235.20934 -2.8657313 -2.2749511 -2.2089096 -4.1133333 -235.20934 0 2930200 -235.20935 -235.20935 -1.3999401 -2.7435503 -2.9924532 1.5361833 -235.20935 0 2930300 -235.20936 -235.20936 2.8736282 3.4397963 3.575788 1.6053003 -235.20936 0 2930400 -235.20937 -235.20937 -2.7887395 -2.0798393 -1.993028 -4.2933512 -235.20937 0 2930500 -235.20952 -235.20952 0.042184687 -0.63695594 0.404228 0.359282 -235.20952 0 2930600 -235.20954 -235.20954 0.70767182 0.51391678 0.71264226 0.89645642 -235.20954 0 2930700 -235.20954 -235.20954 -0.19489276 -0.16618478 -0.36272931 -0.055764197 -235.20954 0 2930800 -235.20954 -235.20954 0.33570696 -0.11335607 0.49409526 0.62638168 -235.20954 0 2930900 -235.20954 -235.20954 0.17012707 0.20358987 0.10936454 0.19742679 -235.20954 0 2931000 -235.20954 -235.20954 -0.024056013 -0.054579692 -0.011403509 -0.0061848382 -235.20954 0 2931100 -235.20954 -235.20954 4.1868806e-08 -4.2515633e-07 1.5362956e-06 -9.8553287e-07 -235.20954 0 2931200 -235.20954 -235.20954 7.8131112e-10 1.026742e-09 5.9779829e-10 7.1939305e-10 -235.20954 0 2931201 -235.20954 -235.20954 -7.6691e-10 -6.4567444e-10 -1.0161111e-09 -6.3894445e-10 -235.20954 0 Loop time of 1.05911 on 1 procs for 1948 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 = -235.202338898 -235.209542085 -235.209542085 Force two-norm initial, final = 1.19311 4.0937e-12 Force max component initial, final = 1.00986 2.18037e-12 Final line search alpha, max atom move = 1 2.18037e-12 Iterations, force evaluations = 1948 3896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46129 | 0.46129 | 0.46129 | 0.0 | 43.55 Neigh | 0.42315 | 0.42315 | 0.42315 | 0.0 | 39.95 Comm | 0.069412 | 0.069412 | 0.069412 | 0.0 | 6.55 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.04 Modify | 0.0015922 | 0.0015922 | 0.0015922 | 0.0 | 0.15 Other | | 0.1033 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 2133 Dangerous builds = 1926 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2931201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2931201 -235.23462 -235.23462 -271.44244 -136.24377 -200.11742 -477.96614 -235.23462 0 2931300 -235.24261 -235.24261 -7.5892904 -14.504727 -17.391393 9.1282495 -235.24261 0 2931400 -235.2428 -235.2428 6.508366 10.025194 11.593588 -2.0936843 -235.2428 0 2931500 -235.24293 -235.24293 -12.930204 -11.532895 -11.175978 -16.081739 -235.24293 0 2931600 -235.24304 -235.24304 -4.7933763 -9.1200674 -10.942234 5.6821721 -235.24304 0 2931700 -235.24311 -235.24311 4.3573916 6.6333543 7.6469117 -1.2080912 -235.24311 0 2931800 -235.24318 -235.24318 -9.0597838 -8.1108763 -7.8706695 -11.197806 -235.24318 0 2931900 -235.24323 -235.24323 -3.7419909 -6.9945134 -8.371701 4.1402418 -235.24323 0 2932000 -235.24339 -235.24339 2.6185451 3.9578698 4.551387 -0.65362162 -235.24339 0 2932100 -235.24341 -235.24341 -5.5067943 -4.897575 -4.7378994 -6.8849084 -235.24341 0 2932200 -235.24343 -235.24343 -2.1620016 -4.1575889 -5.0051647 2.6767487 -235.24343 0 2932300 -235.24366 -235.24366 -3.2036489 -2.7030993 -2.5491787 -4.3586685 -235.24366 0 2932400 -235.24366 -235.24366 -1.4163647 -2.6671747 -3.2059201 1.6240008 -235.24366 0 2932500 -235.24367 -235.24367 2.7672365 3.2990951 3.5609573 1.4416571 -235.24367 0 2932600 -235.24368 -235.24368 -2.6925533 -2.0416393 -1.8173979 -4.2186229 -235.24368 0 2932700 -235.24379 -235.24379 -2.0982611 -1.9996735 -2.03567 -2.2594399 -235.24379 0 2932800 -235.24381 -235.24381 2.7194238 2.5294011 2.5723592 3.056511 -235.24381 0 2932900 -235.24382 -235.24382 0.042892056 0.07374168 0.033037984 0.021896504 -235.24382 0 2933000 -235.24382 -235.24382 -0.015414556 -0.025394357 -0.019622542 -0.0012267672 -235.24382 0 2933100 -235.24382 -235.24382 -0.092837901 -0.1458692 0.039012597 -0.1716571 -235.24382 0 2933200 -235.24382 -235.24382 -0.016794777 -0.028187863 -0.0096518231 -0.012544646 -235.24382 0 2933300 -235.24382 -235.24382 -0.020988489 -0.024236004 -0.034117065 -0.004612398 -235.24382 0 2933400 -235.24382 -235.24382 -0.021239023 -0.039032098 -0.019267486 -0.0054174864 -235.24382 0 2933500 -235.24382 -235.24382 -0.0073121676 0.0028055545 -0.015802358 -0.0089396993 -235.24382 0 2933546 -235.24382 -235.24382 -0.0086227619 0.0015575006 -0.0080819222 -0.019343864 -235.24382 0 Loop time of 1.22308 on 1 procs for 2345 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 = -235.234618168 -235.24381691 -235.24381691 Force two-norm initial, final = 1.16181 4.96828e-05 Force max component initial, final = 1.02574 4.15227e-05 Final line search alpha, max atom move = 1 4.15227e-05 Iterations, force evaluations = 2345 4690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54072 | 0.54072 | 0.54072 | 0.0 | 44.21 Neigh | 0.47814 | 0.47814 | 0.47814 | 0.0 | 39.09 Comm | 0.081164 | 0.081164 | 0.081164 | 0.0 | 6.64 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.03 Modify | 0.0019386 | 0.0019386 | 0.0019386 | 0.0 | 0.16 Other | | 0.1207 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 2505 Dangerous builds = 2222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2933546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2933546 -235.2877 -235.2877 -241.93947 -102.24541 -170.46692 -453.10608 -235.2877 0 2933600 -235.29388 -235.29388 9.5104707 13.239296 16.435727 -1.1436108 -235.29388 0 2933700 -235.29413 -235.29413 -16.811135 -15.278827 -14.477146 -20.677431 -235.29413 0 2933800 -235.29428 -235.29428 -6.9538542 -11.821597 -15.748987 6.7090213 -235.29428 0 2933900 -235.2944 -235.2944 5.3260843 7.3856413 9.1493133 -0.55670163 -235.2944 0 2934000 -235.29448 -235.29448 -10.101629 -9.2021113 -8.7328761 -12.3699 -235.29448 0 2934100 -235.29454 -235.29454 -4.545403 -7.6940172 -10.247823 4.3056317 -235.29454 0 2934200 -235.29459 -235.29459 3.6504071 5.0395414 6.2289902 -0.31731043 -235.29459 0 2934300 -235.29463 -235.29463 -7.2340834 -6.5987187 -6.2681155 -8.8354161 -235.29463 0 2934400 -235.29466 -235.29466 -3.4243775 -5.775823 -7.6926817 3.1953722 -235.29466 0 2934500 -235.29469 -235.29469 2.7972059 3.8704288 4.7877621 -0.26657314 -235.29469 0 2934600 -235.29471 -235.29471 -5.6084436 -5.0866838 -4.8069781 -6.9316691 -235.29471 0 2934700 -235.29473 -235.29473 -2.4011292 -4.1948996 -5.6564455 2.6479574 -235.29473 0 2934800 -235.29475 -235.29475 2.374021 3.3389953 4.1601298 -0.37706221 -235.29475 0 2934900 -235.29477 -235.29477 -4.54873 -4.0674111 -3.794245 -5.784534 -235.29477 0 2935000 -235.29478 -235.29478 -1.8912651 -3.3500345 -4.5398374 2.2160767 -235.29478 0 2935100 -235.2948 -235.2948 2.2662542 3.0851266 3.788008 -0.074372106 -235.2948 0 2935200 -235.29481 -235.29481 -3.8655963 -3.4201913 -3.1591027 -5.0174949 -235.29481 0 2935300 -235.29482 -235.29482 -1.747184 -3.046775 -4.109735 1.914958 -235.29482 0 2935400 -235.29483 -235.29483 2.311158 2.9860603 3.5760475 0.37136609 -235.29483 0 2935500 -235.29484 -235.29484 -3.2231019 -2.8019669 -2.5446927 -4.3226461 -235.29484 0 2935600 -235.29485 -235.29485 -1.4869901 -2.6570666 -3.6131721 1.8092683 -235.29485 0 2935700 -235.29486 -235.29486 2.4830153 3.0489147 3.5567178 0.8434133 -235.29486 0 2935800 -235.29486 -235.29486 -2.8970688 -2.4450896 -2.1556289 -4.0904878 -235.29486 0 2935900 -235.29487 -235.29487 -1.4080673 -2.4546348 -3.3125843 1.5430172 -235.29487 0 2936000 -235.29488 -235.29488 2.737724 3.1935724 3.620324 1.3992754 -235.29488 0 2936100 -235.29504 -235.29504 0.6435655 0.026044765 0.042787557 1.8618642 -235.29504 0 2936200 -235.29505 -235.29505 0.27295404 1.2078008 -0.33778003 -0.051158586 -235.29505 0 2936300 -235.29505 -235.29505 0.30018011 0.52916368 0.16326229 0.20811436 -235.29505 0 2936400 -235.29505 -235.29505 0.003012978 -0.003774351 0.035293465 -0.02248018 -235.29505 0 2936500 -235.29505 -235.29505 0.005869191 0.00088427751 0.0076544873 0.0090688082 -235.29505 0 2936600 -235.29505 -235.29505 0.0034006391 0.0033515088 0.0038640003 0.0029864082 -235.29505 0 2936700 -235.29505 -235.29505 0.0014391479 0.0034677005 0.0012249486 -0.00037520534 -235.29505 0 2936732 -235.29505 -235.29505 3.7895794e-05 -7.4674463e-05 0.00011636653 7.1995312e-05 -235.29505 0 Loop time of 1.86482 on 1 procs for 3186 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.28770352 -235.295052183 -235.295052183 Force two-norm initial, final = 1.07467 1.0115e-06 Force max component initial, final = 0.971793 2.49493e-07 Final line search alpha, max atom move = 1 2.49493e-07 Iterations, force evaluations = 3186 6372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74745 | 0.74745 | 0.74745 | 0.0 | 40.08 Neigh | 0.81997 | 0.81997 | 0.81997 | 0.0 | 43.97 Comm | 0.12775 | 0.12775 | 0.12775 | 0.0 | 6.85 Output | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.03 Modify | 0.0026021 | 0.0026021 | 0.0026021 | 0.0 | 0.14 Other | | 0.1665 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 4259 Dangerous builds = 3816 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2936732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2936732 -235.34387 -235.34387 -172.43983 -57.246937 -110.96208 -349.11048 -235.34387 0 2936800 -235.34613 -235.34613 -51.225036 -58.891755 -68.572991 -26.210361 -235.34613 0 2936900 -235.34699 -235.34699 -12.391939 -6.8352616 -1.3055411 -29.035014 -235.34699 0 2937000 -235.34726 -235.34726 10.380381 6.6316836 2.9484159 21.561042 -235.34726 0 2937100 -235.3474 -235.3474 -12.669649 -14.578485 -17.1368 -6.2936623 -235.3474 0 2937200 -235.34747 -235.34747 -4.3494616 -2.3937538 -0.34691962 -10.307711 -235.34747 0 2937300 -235.34752 -235.34752 5.026002 3.1533133 1.2830119 10.641681 -235.34752 0 2937400 -235.34756 -235.34756 -7.4358259 -8.5317668 -9.996918 -3.778793 -235.34756 0 2937500 -235.34776 -235.34776 2.3188268 2.5201924 2.8236509 1.612637 -235.34776 0 2937600 -235.34784 -235.34784 -0.82442208 -0.75136337 -0.64665025 -1.0752526 -235.34784 0 2937700 -235.34785 -235.34785 0.10415057 0.46170031 -0.472809 0.3235604 -235.34785 0 2937800 -235.34785 -235.34785 -0.07037654 -0.2199971 0.0078988268 0.0009686539 -235.34785 0 2937900 -235.34785 -235.34785 -0.0084538784 -0.02633864 -0.048375073 0.049352077 -235.34785 0 2938000 -235.34785 -235.34785 -0.02945946 -0.044326331 -0.04262842 -0.0014236282 -235.34785 0 2938100 -235.34785 -235.34785 -0.044108724 -0.046021744 -0.050850934 -0.035453493 -235.34785 0 2938200 -235.34785 -235.34785 0.00086438319 0.00086216244 0.00085983199 0.00087115514 -235.34785 0 2938300 -235.34785 -235.34785 1.7042997e-05 -6.366412e-06 3.0246192e-05 2.7249212e-05 -235.34785 0 2938400 -235.34785 -235.34785 1.3520938e-07 4.1731e-07 2.4554483e-07 -2.572267e-07 -235.34785 0 2938500 -235.34785 -235.34785 -3.3582777e-08 1.3912773e-07 -1.514031e-07 -8.8472957e-08 -235.34785 0 2938600 -235.34785 -235.34785 -3.0546242e-08 -2.4581077e-08 -1.7289218e-08 -4.9768432e-08 -235.34785 0 2938619 -235.34785 -235.34785 -5.129944e-08 -7.5816362e-08 -3.2721373e-08 -4.5360586e-08 -235.34785 0 Loop time of 0.823285 on 1 procs for 1887 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 = -235.343865779 -235.347846215 -235.347846215 Force two-norm initial, final = 0.805501 2.02342e-10 Force max component initial, final = 0.748386 1.62409e-10 Final line search alpha, max atom move = 1 1.62409e-10 Iterations, force evaluations = 1887 3772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41767 | 0.41767 | 0.41767 | 0.0 | 50.73 Neigh | 0.25862 | 0.25862 | 0.25862 | 0.0 | 31.41 Comm | 0.051551 | 0.051551 | 0.051551 | 0.0 | 6.26 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.04 Modify | 0.0014791 | 0.0014791 | 0.0014791 | 0.0 | 0.18 Other | | 0.09364 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1332 Dangerous builds = 1179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2938619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2938619 -235.39011 -235.39011 -147.48438 -81.379538 -69.821897 -291.2517 -235.39011 0 2938700 -235.39195 -235.39195 -16.877231 -28.072157 -39.936075 17.376539 -235.39195 0 2938800 -235.39243 -235.39243 8.4417604 11.445106 14.976493 -1.0963172 -235.39243 0 2938900 -235.3926 -235.3926 -12.352163 -11.353459 -10.643867 -15.059165 -235.3926 0 2939000 -235.39269 -235.39269 -4.6484384 -7.5715515 -10.953964 4.5802002 -235.39269 0 2939100 -235.39273 -235.39273 3.3899665 4.5097439 5.8950531 -0.23489735 -235.39273 0 2939200 -235.39277 -235.39277 -6.3887143 -5.8885211 -5.522751 -7.7548708 -235.39277 0 2939300 -235.39279 -235.39279 -2.6948259 -4.4228912 -6.4474425 2.7858559 -235.39279 0 2939400 -235.39295 -235.39295 1.1369885 0.26740365 -0.68680046 3.8303622 -235.39295 0 2939500 -235.393 -235.393 0.29361049 -0.19314333 0.14905344 0.92492138 -235.393 0 2939600 -235.393 -235.393 -0.59339833 -0.19934489 -1.5274675 -0.053382628 -235.393 0 2939700 -235.393 -235.393 0.11966591 0.16068775 0.070179949 0.12813002 -235.393 0 2939800 -235.393 -235.393 -0.10169875 -0.12757772 -0.095817504 -0.081701035 -235.393 0 2939895 -235.393 -235.393 0.004381389 0.012601028 0.0024341569 -0.0018910183 -235.393 0 Loop time of 0.687514 on 1 procs for 1276 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 = -235.390107863 -235.393000461 -235.393000461 Force two-norm initial, final = 0.674383 2.80231e-05 Force max component initial, final = 0.624151 2.69926e-05 Final line search alpha, max atom move = 1 2.69926e-05 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30479 | 0.30479 | 0.30479 | 0.0 | 44.33 Neigh | 0.26719 | 0.26719 | 0.26719 | 0.0 | 38.86 Comm | 0.045004 | 0.045004 | 0.045004 | 0.0 | 6.55 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.03 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.16 Other | | 0.0692 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1302 Dangerous builds = 1153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2939895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2939895 -235.42602 -235.42602 -108.64045 -79.436661 -16.031749 -230.45295 -235.42602 0 2939900 -235.42631 -235.42631 -72.483175 -61.598334 -52.158624 -103.69257 -235.42631 0 2940000 -235.42767 -235.42767 -14.151015 -24.629511 -33.034941 15.211409 -235.42767 0 2940100 -235.42804 -235.42804 6.9670841 10.008129 12.626355 -1.7332314 -235.42804 0 2940200 -235.42817 -235.42817 -10.796064 -9.9089313 -9.3566882 -13.122572 -235.42817 0 2940300 -235.42823 -235.42823 -3.8219044 -6.4701395 -8.8324146 3.8368409 -235.42823 0 2940400 -235.42827 -235.42827 2.6561819 3.7513834 4.7601101 -0.54294794 -235.42827 0 2940500 -235.42829 -235.42829 -5.2037573 -4.7301344 -4.4049705 -6.4761671 -235.42829 0 2940600 -235.42831 -235.42831 -1.6697568 -6.0142668 -9.8692232 10.87422 -235.42831 0 2940700 -235.42843 -235.42843 0.015484323 0.42368294 0.80227136 -1.1795013 -235.42843 0 2940800 -235.42846 -235.42846 -3.7485372 -4.4924264 -5.2382253 -1.51496 -235.42846 0 2940900 -235.42846 -235.42846 0.38627691 -0.16530205 0.30657459 1.0175582 -235.42846 0 2941000 -235.42846 -235.42846 -0.01375202 -0.023645297 -0.0046185227 -0.01299224 -235.42846 0 2941100 -235.42846 -235.42846 -0.0034337332 -0.0081464905 -0.0041946329 0.0020399237 -235.42846 0 2941200 -235.42846 -235.42846 -0.019242643 -0.026981453 -0.020892737 -0.009853739 -235.42846 0 2941300 -235.42846 -235.42846 -0.00039551511 0.00015225147 -0.0053592508 0.004020454 -235.42846 0 2941400 -235.42846 -235.42846 -5.3767765e-06 0.00017426136 -0.00033716177 0.00014677009 -235.42846 0 2941486 -235.42846 -235.42846 2.7152023e-06 -2.7065198e-05 1.6456823e-05 1.8753982e-05 -235.42846 0 Loop time of 0.787163 on 1 procs for 1591 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 = -235.426022242 -235.428457603 -235.428457603 Force two-norm initial, final = 0.532952 7.9347e-08 Force max component initial, final = 0.493724 5.79726e-08 Final line search alpha, max atom move = 1 5.79726e-08 Iterations, force evaluations = 1591 3182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38016 | 0.38016 | 0.38016 | 0.0 | 48.29 Neigh | 0.2689 | 0.2689 | 0.2689 | 0.0 | 34.16 Comm | 0.04973 | 0.04973 | 0.04973 | 0.0 | 6.32 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.04 Modify | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.18 Other | | 0.08667 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1320 Dangerous builds = 1163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2941486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2941486 -235.45197 -235.45197 -69.408205 -53.743758 19.290903 -173.77176 -235.45197 0 2941500 -235.45284 -235.45284 6.6096639 -13.250817 -23.69874 56.778549 -235.45284 0 2941600 -235.45397 -235.45397 -1.9050242 1.6232977 1.0339657 -8.3723361 -235.45397 0 2941700 -235.45399 -235.45399 0.28361819 0.1268578 0.70905233 0.014944452 -235.45399 0 2941800 -235.45399 -235.45399 0.42248824 0.6235734 0.1002651 0.54362622 -235.45399 0 2941900 -235.45399 -235.45399 -0.064537615 0.18804659 -0.23843392 -0.14322551 -235.45399 0 2942000 -235.45399 -235.45399 -0.0050008941 -0.0096981915 -0.0027111462 -0.0025933445 -235.45399 0 2942100 -235.45399 -235.45399 -0.0060416919 -0.014111181 0.0031682322 -0.0071821272 -235.45399 0 2942103 -235.45399 -235.45399 0.002827168 -0.00022895553 0.0051744002 0.0035360593 -235.45399 0 Loop time of 0.198079 on 1 procs for 617 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.451968708 -235.453992639 -235.453992639 Force two-norm initial, final = 0.401531 1.37804e-05 Force max component initial, final = 0.372215 1.10773e-05 Final line search alpha, max atom move = 1 1.10773e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12506 | 0.12506 | 0.12506 | 0.0 | 63.14 Neigh | 0.034385 | 0.034385 | 0.034385 | 0.0 | 17.36 Comm | 0.011022 | 0.011022 | 0.011022 | 0.0 | 5.56 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.06 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.24 Other | | 0.02702 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 180 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2942103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2942103 -235.46812 -235.46812 -33.411923 -32.378652 38.673256 -106.53037 -235.46812 0 2942200 -235.46913 -235.46913 -2.9832167 -1.0466625 -0.47427763 -7.42871 -235.46913 0 2942300 -235.46914 -235.46914 2.8795262 1.8000232 1.4726565 5.3658989 -235.46914 0 2942400 -235.46915 -235.46915 -3.4038155 -4.0787896 -4.2935186 -1.8391383 -235.46915 0 2942500 -235.4692 -235.4692 0.73937453 0.42787838 0.86058339 0.92966183 -235.4692 0 2942600 -235.46922 -235.46922 0.44991108 0.12997711 1.5008269 -0.28107079 -235.46922 0 2942700 -235.46922 -235.46922 0.13109239 0.072169255 0.15152869 0.16957921 -235.46922 0 2942800 -235.46922 -235.46922 0.011849966 0.015730114 0.013814907 0.0060048768 -235.46922 0 2942900 -235.46922 -235.46922 -0.0039212112 0.0085754385 -0.0027912421 -0.01754783 -235.46922 0 2943000 -235.46922 -235.46922 -0.0016490419 -0.0046999958 -0.0018504923 0.0016033625 -235.46922 0 2943091 -235.46922 -235.46922 0.0070274763 0.0057693326 0.005444149 0.0098689473 -235.46922 0 Loop time of 0.430404 on 1 procs for 988 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 = -235.468121798 -235.469219023 -235.469219023 Force two-norm initial, final = 0.260012 2.97997e-05 Force max component initial, final = 0.228157 2.11441e-05 Final line search alpha, max atom move = 1 2.11441e-05 Iterations, force evaluations = 988 1975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22595 | 0.22595 | 0.22595 | 0.0 | 52.50 Neigh | 0.12638 | 0.12638 | 0.12638 | 0.0 | 29.36 Comm | 0.026532 | 0.026532 | 0.026532 | 0.0 | 6.16 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.04 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.19 Other | | 0.05055 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 640 Dangerous builds = 577 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2943091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2943091 -235.47326 -235.47326 7.9263124 -15.10809 47.992362 -9.1053347 -235.47326 0 2943100 -235.47332 -235.47332 -21.877064 -7.4496549 -35.237632 -22.943905 -235.47332 0 2943200 -235.47332 -235.47332 -0.32501494 -0.20296419 -0.42440843 -0.34767219 -235.47332 0 2943300 -235.47332 -235.47332 -7.3919998e-05 0.00017599201 -0.00097283959 0.0005750876 -235.47332 0 2943400 -235.47332 -235.47332 9.8808124e-05 8.7321386e-05 0.00037439488 -0.00016529189 -235.47332 0 2943447 -235.47332 -235.47332 2.2764823e-05 -7.6516429e-05 0.00011394644 3.0864463e-05 -235.47332 0 Loop time of 0.101769 on 1 procs for 356 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.473262259 -235.473324125 -235.473324125 Force two-norm initial, final = 0.110264 6.79056e-07 Force max component initial, final = 0.102778 2.4395e-07 Final line search alpha, max atom move = 0.5 1.21975e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077163 | 0.077163 | 0.077163 | 0.0 | 75.82 Neigh | 0.0020945 | 0.0020945 | 0.0020945 | 0.0 | 2.06 Comm | 0.0050032 | 0.0050032 | 0.0050032 | 0.0 | 4.92 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.06 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.34 Other | | 0.0171 | | | 16.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2943447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2943447 -235.46933 -235.46933 45.406255 5.2497276 45.812209 85.156827 -235.46933 0 2943500 -235.46974 -235.46974 -5.1012879 -1.7061895 -2.2848857 -11.312788 -235.46974 0 2943600 -235.46978 -235.46978 4.176962 2.2978198 2.5630417 7.6700244 -235.46978 0 2943700 -235.4698 -235.4698 -4.7386306 -5.7818616 -5.630688 -2.8033422 -235.4698 0 2943800 -235.46981 -235.46981 -1.5377528 -0.061867495 -0.27663232 -4.2747584 -235.46981 0 2943900 -235.46982 -235.46982 2.4818426 1.5218597 1.6556446 4.2680233 -235.46982 0 2944000 -235.46985 -235.46985 -4.4780582 -1.094686 -1.6090886 -10.7304 -235.46985 0 2944100 -235.46987 -235.46987 -0.2631545 -0.21287198 -0.24786936 -0.32872217 -235.46987 0 2944200 -235.46987 -235.46987 0.1254561 0.24381234 0.20001194 -0.067455979 -235.46987 0 2944300 -235.46987 -235.46987 -0.013075892 -0.013663496 -0.0074308061 -0.018133375 -235.46987 0 2944400 -235.46987 -235.46987 0.0010098701 2.9940678e-05 0.0023770274 0.00062264229 -235.46987 0 2944422 -235.46987 -235.46987 0.0013309317 0.0014491487 0.0011623468 0.0013812995 -235.46987 0 Loop time of 0.494527 on 1 procs for 975 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 = -235.469330723 -235.469872411 -235.469872411 Force two-norm initial, final = 0.211166 5.00609e-06 Force max component initial, final = 0.182371 3.10453e-06 Final line search alpha, max atom move = 1 3.10453e-06 Iterations, force evaluations = 975 1949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2267 | 0.2267 | 0.2267 | 0.0 | 45.84 Neigh | 0.1822 | 0.1822 | 0.1822 | 0.0 | 36.84 Comm | 0.032409 | 0.032409 | 0.032409 | 0.0 | 6.55 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.04 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.19 Other | | 0.0521 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 50.2069 Neighbor list builds = 935 Dangerous builds = 832 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2944422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2944422 -235.46266 -235.46266 34.384499 -9.6264962 26.96792 85.812074 -235.46266 0 2944500 -235.46325 -235.46325 -19.481028 -19.537169 -19.479822 -19.426092 -235.46325 0 2944600 -235.46327 -235.46327 0.2222208 0.286188 0.37406447 0.0064099239 -235.46327 0 2944700 -235.46328 -235.46328 0.034857557 0.033055118 0.07147405 4.3502936e-05 -235.46328 0 2944800 -235.46328 -235.46328 0.081533391 0.074257869 0.076908314 0.093433991 -235.46328 0 2944900 -235.46328 -235.46328 -0.0039011977 -0.0039386611 -0.0032591951 -0.004505737 -235.46328 0 2945000 -235.46328 -235.46328 -0.0014368864 -0.00075447801 -0.0013608518 -0.0021953294 -235.46328 0 2945097 -235.46328 -235.46328 0.0026355956 -0.0006357311 0.0036119214 0.0049305964 -235.46328 0 Loop time of 0.199621 on 1 procs for 675 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 = -235.462658562 -235.463276467 -235.463276467 Force two-norm initial, final = 0.199431 1.31889e-05 Force max component initial, final = 0.183797 1.05582e-05 Final line search alpha, max atom move = 1 1.05582e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13705 | 0.13705 | 0.13705 | 0.0 | 68.66 Neigh | 0.0207 | 0.0207 | 0.0207 | 0.0 | 10.37 Comm | 0.010755 | 0.010755 | 0.010755 | 0.0 | 5.39 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.06 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.26 Other | | 0.03048 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 120 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2945097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2945097 -235.45152 -235.45152 -16.951038 -66.567327 0.80987793 14.904334 -235.45152 0 2945100 -235.45155 -235.45155 -13.798449 -10.024641 -11.444538 -19.926167 -235.45155 0 2945200 -235.45162 -235.45162 -2.3679422 -5.5534622 -4.6301991 3.0798348 -235.45162 0 2945300 -235.45163 -235.45163 2.6164527 3.3850197 3.1516636 1.3126747 -235.45163 0 2945400 -235.45163 -235.45163 -0.0082948983 -0.037441542 0.0036749791 0.0088818676 -235.45163 0 2945450 -235.45163 -235.45163 0.0036206553 0.0042694506 0.015186721 -0.0085942055 -235.45163 0 Loop time of 0.210563 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 = energy tolerance Energy initial, next-to-last, final = -235.451522578 -235.451634916 -235.451634916 Force two-norm initial, final = 0.147592 3.95976e-05 Force max component initial, final = 0.142588 3.25235e-05 Final line search alpha, max atom move = 1 3.25235e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090748 | 0.090748 | 0.090748 | 0.0 | 43.10 Neigh | 0.084127 | 0.084127 | 0.084127 | 0.0 | 39.95 Comm | 0.014005 | 0.014005 | 0.014005 | 0.0 | 6.65 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.16 Other | | 0.02129 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 384 Dangerous builds = 344 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2945450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2945450 -235.45911 -235.45911 -53.813006 -14.828348 -34.891709 -111.71896 -235.45911 0 2945500 -235.45945 -235.45945 -25.808423 -32.788192 -30.982984 -13.654094 -235.45945 0 2945600 -235.4597 -235.4597 -8.3426871 -2.4616263 -3.9032993 -18.663136 -235.4597 0 2945700 -235.45979 -235.45979 6.0725128 3.2416088 3.9565869 11.019343 -235.45979 0 2945800 -235.45982 -235.45982 -5.9041234 -7.4591203 -7.0292688 -3.2239811 -235.45982 0 2945900 -235.45986 -235.45986 -2.6819631 -1.7229495 -1.9726884 -4.3502515 -235.45986 0 2946000 -235.4599 -235.4599 -0.18747789 -0.40120178 -0.028310502 -0.13292138 -235.4599 0 2946100 -235.45991 -235.45991 -0.011745525 -0.013796018 -0.089256588 0.067816029 -235.45991 0 2946200 -235.45991 -235.45991 0.05795069 0.070957793 0.037845965 0.065048314 -235.45991 0 2946300 -235.45991 -235.45991 0.0048902947 0.037250092 -0.012558481 -0.010020727 -235.45991 0 2946400 -235.45991 -235.45991 0.00199459 -0.0091062092 0.012489874 0.002600105 -235.45991 0 2946500 -235.45991 -235.45991 0.045978148 0.042138799 0.057494726 0.038300918 -235.45991 0 2946600 -235.45991 -235.45991 -0.00056119866 -0.0014646201 -0.00028314466 6.4168766e-05 -235.45991 0 2946657 -235.45991 -235.45991 0.00027986695 -0.00049278432 0.0015640136 -0.00023162842 -235.45991 0 Loop time of 0.50963 on 1 procs for 1207 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.459105374 -235.459905445 -235.459905445 Force two-norm initial, final = 0.258396 4.40118e-06 Force max component initial, final = 0.239293 3.34944e-06 Final line search alpha, max atom move = 1 3.34944e-06 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25908 | 0.25908 | 0.25908 | 0.0 | 50.84 Neigh | 0.1587 | 0.1587 | 0.1587 | 0.0 | 31.14 Comm | 0.032003 | 0.032003 | 0.032003 | 0.0 | 6.28 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.04 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.19 Other | | 0.0587 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 827 Dangerous builds = 737 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2946657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2946657 -235.44283 -235.44283 -63.409434 -121.41485 -23.979118 -44.834329 -235.44283 0 2946700 -235.44292 -235.44292 -15.86745 -18.471619 -18.353563 -10.777166 -235.44292 0 2946800 -235.44292 -235.44292 0.71761827 0.32138285 1.4844788 0.34699317 -235.44292 0 2946900 -235.44292 -235.44292 0.10547328 0.17277299 0.068039774 0.075607084 -235.44292 0 2947000 -235.44292 -235.44292 0.017871077 0.023775495 -0.0053381477 0.035175883 -235.44292 0 2947100 -235.44292 -235.44292 -0.00063827044 0.0014570234 0.00034387421 -0.003715709 -235.44292 0 2947166 -235.44292 -235.44292 -0.0007942235 -4.4924806e-05 -0.0025354453 0.0001976996 -235.44292 0 Loop time of 0.155877 on 1 procs for 509 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 = -235.442828807 -235.442921169 -235.442921169 Force two-norm initial, final = 0.282028 5.57578e-06 Force max component initial, final = 0.260033 5.42785e-06 Final line search alpha, max atom move = 1 5.42785e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11104 | 0.11104 | 0.11104 | 0.0 | 71.24 Neigh | 0.010051 | 0.010051 | 0.010051 | 0.0 | 6.45 Comm | 0.008215 | 0.008215 | 0.008215 | 0.0 | 5.27 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.07 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.26 Other | | 0.02606 | | | 16.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 56 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2947166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2947166 -235.41704 -235.41704 -84.588055 -152.82792 -38.309823 -62.626416 -235.41704 0 2947200 -235.41717 -235.41717 -0.17811693 0.49725857 -0.19167129 -0.83993807 -235.41717 0 2947300 -235.41719 -235.41719 1.0978324 0.57572638 -0.88542604 3.6031968 -235.41719 0 2947400 -235.41719 -235.41719 -0.26660039 -0.14042105 -0.53360665 -0.12577346 -235.41719 0 2947500 -235.41719 -235.41719 -0.0098142226 0.0012473481 -0.0084913856 -0.02219863 -235.41719 0 2947580 -235.41719 -235.41719 0.0028494616 0.0024514994 0.0034890939 0.0026077916 -235.41719 0 Loop time of 0.128742 on 1 procs for 414 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.417039379 -235.417186258 -235.417186258 Force two-norm initial, final = 0.363225 1.12403e-05 Force max component initial, final = 0.327265 7.46773e-06 Final line search alpha, max atom move = 1 7.46773e-06 Iterations, force evaluations = 414 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089989 | 0.089989 | 0.089989 | 0.0 | 69.90 Neigh | 0.010581 | 0.010581 | 0.010581 | 0.0 | 8.22 Comm | 0.0069275 | 0.0069275 | 0.0069275 | 0.0 | 5.38 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.06 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.26 Other | | 0.02083 | | | 16.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2947580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2947580 -235.38439 -235.38439 -71.241391 -135.65026 -44.397484 -33.676427 -235.38439 0 2947600 -235.38452 -235.38452 1.1051946 2.540951 2.3753122 -1.6006795 -235.38452 0 2947700 -235.38453 -235.38453 0.064490561 -0.34788843 0.20322676 0.33813335 -235.38453 0 2947800 -235.38453 -235.38453 -0.13253268 -0.34418638 0.23874879 -0.29216045 -235.38453 0 2947900 -235.38453 -235.38453 -0.0077730202 0.0088777525 -0.042045196 0.0098483834 -235.38453 0 2948000 -235.38453 -235.38453 -0.0028920911 -0.0020919281 -0.00075453303 -0.0058298122 -235.38453 0 2948100 -235.38453 -235.38453 -0.00077123794 -0.0023913557 0.0034093832 -0.0033317413 -235.38453 0 2948200 -235.38453 -235.38453 -0.0053744706 -0.0065575154 -0.0050575715 -0.0045083248 -235.38453 0 2948234 -235.38453 -235.38453 -0.00073804997 -0.00047538306 -0.001784764 4.5997102e-05 -235.38453 0 Loop time of 0.201582 on 1 procs for 654 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.384388096 -235.38453474 -235.38453474 Force two-norm initial, final = 0.314683 5.82821e-06 Force max component initial, final = 0.290429 3.81992e-06 Final line search alpha, max atom move = 1 3.81992e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14389 | 0.14389 | 0.14389 | 0.0 | 71.38 Neigh | 0.013433 | 0.013433 | 0.013433 | 0.0 | 6.66 Comm | 0.010546 | 0.010546 | 0.010546 | 0.0 | 5.23 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.09 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.25 Other | | 0.03301 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2948234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2948234 -235.3513 -235.3513 -23.093493 -59.784205 -45.502469 36.006195 -235.3513 0 2948300 -235.35173 -235.35173 -7.9835955 -18.084381 -11.500631 5.6342257 -235.35173 0 2948400 -235.3518 -235.3518 3.5822487 5.9135231 4.3362003 0.49702282 -235.3518 0 2948500 -235.35182 -235.35182 -3.4768598 -2.7444156 -3.2184846 -4.4676793 -235.35182 0 2948600 -235.35183 -235.35183 3.1324977 7.566656 4.6925766 -2.8617395 -235.35183 0 2948700 -235.35184 -235.35184 0.31263858 0.69322262 -1.0750458 1.3197389 -235.35184 0 2948800 -235.35184 -235.35184 0.093688438 0.012089065 -0.17269193 0.44166818 -235.35184 0 2948900 -235.35184 -235.35184 -0.015746027 -0.026565165 0.0012606773 -0.021933594 -235.35184 0 2949000 -235.35184 -235.35184 0.012718393 0.023343536 0.003735 0.011076643 -235.35184 0 2949100 -235.35184 -235.35184 0.0019100754 0.0050717324 0.0041969343 -0.0035384407 -235.35184 0 2949200 -235.35184 -235.35184 0.001412633 0.0036083866 0.0023059118 -0.0016763995 -235.35184 0 2949300 -235.35184 -235.35184 0.0014906084 -0.00053676909 0.00071132174 0.0042972725 -235.35184 0 2949400 -235.35184 -235.35184 -8.0362691e-06 9.8558318e-05 -0.00013424267 1.1575545e-05 -235.35184 0 2949403 -235.35184 -235.35184 9.9608158e-06 6.7552429e-06 1.0410092e-05 1.2717113e-05 -235.35184 0 Loop time of 0.462741 on 1 procs for 1169 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 = -235.351298452 -235.351840766 -235.351840766 Force two-norm initial, final = 0.185787 8.34109e-08 Force max component initial, final = 0.127979 2.7215e-08 Final line search alpha, max atom move = 1 2.7215e-08 Iterations, force evaluations = 1169 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25743 | 0.25743 | 0.25743 | 0.0 | 55.63 Neigh | 0.1181 | 0.1181 | 0.1181 | 0.0 | 25.52 Comm | 0.027901 | 0.027901 | 0.027901 | 0.0 | 6.03 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.05 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.21 Other | | 0.05809 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 614 Dangerous builds = 545 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2949403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2949403 -235.32962 -235.32962 63.096908 76.007638 -19.85644 133.13952 -235.32962 0 2949500 -235.3311 -235.3311 15.825582 1.8617682 9.7733209 35.841658 -235.3311 0 2949600 -235.33143 -235.33143 -18.455314 -24.455256 -21.208042 -9.7026458 -235.33143 0 2949700 -235.33157 -235.33157 -5.0372914 -0.012691175 -2.8594655 -12.239718 -235.33157 0 2949800 -235.33181 -235.33181 -28.326997 -48.902245 -39.609668 3.5309216 -235.33181 0 2949900 -235.33188 -235.33188 -24.847697 -21.459851 -23.190615 -29.892623 -235.33188 0 2950000 -235.33191 -235.33191 -0.084940563 0.027994837 -0.029470341 -0.25334618 -235.33191 0 2950100 -235.33192 -235.33192 2.7042515 1.2277477 3.7266285 3.1583782 -235.33192 0 2950200 -235.33192 -235.33192 -0.0030549913 0.071900566 -0.038604017 -0.042461523 -235.33192 0 2950300 -235.33192 -235.33192 -0.0064237998 -0.0048871804 -0.012769085 -0.0016151346 -235.33192 0 2950372 -235.33192 -235.33192 -0.0010547193 -0.0011073492 -0.0017071493 -0.0003496593 -235.33192 0 Loop time of 0.473767 on 1 procs for 969 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.329621247 -235.331922264 -235.331922264 Force two-norm initial, final = 0.34237 4.62421e-06 Force max component initial, final = 0.285004 3.65864e-06 Final line search alpha, max atom move = 1 3.65864e-06 Iterations, force evaluations = 969 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2246 | 0.2246 | 0.2246 | 0.0 | 47.41 Neigh | 0.1666 | 0.1666 | 0.1666 | 0.0 | 35.17 Comm | 0.030339 | 0.030339 | 0.030339 | 0.0 | 6.40 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.04 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.18 Other | | 0.05121 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 858 Dangerous builds = 746 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2950372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2950372 -235.32969 -235.32969 28.20645 39.813749 -0.75040147 45.556002 -235.32969 0 2950400 -235.32982 -235.32982 5.1613714 6.4059474 6.043266 3.0349007 -235.32982 0 2950500 -235.32986 -235.32986 -5.798754 -4.9976237 -5.4034722 -6.995166 -235.32986 0 2950600 -235.32988 -235.32988 -1.8540838 -4.2602046 -3.2059572 1.9039105 -235.32988 0 2950700 -235.32989 -235.32989 2.4298707 3.4379042 2.9802622 0.87144555 -235.32989 0 2950800 -235.32992 -235.32992 0.3050846 2.6398037 1.0426986 -2.7672485 -235.32992 0 2950900 -235.32992 -235.32992 -0.15913907 -0.21997336 0.17920131 -0.43664515 -235.32992 0 2951000 -235.32992 -235.32992 -0.065513505 -0.028648574 -0.068946935 -0.098945008 -235.32992 0 2951100 -235.32992 -235.32992 -0.0041950479 -0.046848999 0.013629633 0.020634223 -235.32992 0 2951185 -235.32992 -235.32992 0.0035549438 0.0031209143 0.0031578225 0.0043860946 -235.32992 0 Loop time of 0.367372 on 1 procs for 813 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 = -235.329692097 -235.329924684 -235.329924684 Force two-norm initial, final = 0.131947 1.3641e-05 Force max component initial, final = 0.0975462 9.39152e-06 Final line search alpha, max atom move = 1 9.39152e-06 Iterations, force evaluations = 813 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18057 | 0.18057 | 0.18057 | 0.0 | 49.15 Neigh | 0.1224 | 0.1224 | 0.1224 | 0.0 | 33.32 Comm | 0.023472 | 0.023472 | 0.023472 | 0.0 | 6.39 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.04 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.18 Other | | 0.04012 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 630 Dangerous builds = 554 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2951185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2951185 -235.34058 -235.34058 -83.131116 -112.266 8.1340592 -145.2614 -235.34058 0 2951200 -235.341 -235.341 -22.427084 -45.506611 -40.874112 19.099472 -235.341 0 2951300 -235.34216 -235.34216 15.057905 25.703988 19.829281 -0.35955505 -235.34216 0 2951400 -235.34264 -235.34264 -21.106747 -17.965695 -19.59489 -25.759656 -235.34264 0 2951500 -235.34286 -235.34286 -8.0079591 -18.289756 -12.061986 6.3278646 -235.34286 0 2951600 -235.34297 -235.34297 5.2678907 8.8734365 6.7309722 0.19926345 -235.34297 0 2951700 -235.34304 -235.34304 -8.6903395 -7.3758654 -8.1081763 -10.586977 -235.34304 0 2951800 -235.34308 -235.34308 -4.0145591 -9.1724741 -5.9899345 3.1187315 -235.34308 0 2951900 -235.34321 -235.34321 10.056655 3.8031162 7.2232854 19.143564 -235.34321 0 2952000 -235.34331 -235.34331 -4.0150576 -4.135337 -4.1870164 -3.7228193 -235.34331 0 2952100 -235.34333 -235.34333 1.0695066 1.4724102 1.2667369 0.46937252 -235.34333 0 2952200 -235.34334 -235.34334 -0.24505471 -0.38555754 0.013978266 -0.36358484 -235.34334 0 2952300 -235.34334 -235.34334 1.0666096 0.94805335 1.3669375 0.88483808 -235.34334 0 2952400 -235.34334 -235.34334 0.093876894 0.05130922 0.10602274 0.12429872 -235.34334 0 2952500 -235.34334 -235.34334 0.018738254 0.037767587 0.016608701 0.0018384752 -235.34334 0 2952600 -235.34334 -235.34334 0.0019468263 -0.012894123 0.022105522 -0.0033709199 -235.34334 0 2952700 -235.34334 -235.34334 0.018799668 0.022348276 -0.020551552 0.054602279 -235.34334 0 2952800 -235.34334 -235.34334 0.0092859925 0.025339593 -0.00110137 0.0036197546 -235.34334 0 2952900 -235.34334 -235.34334 0.0045782439 0.0057203606 0.0021242241 0.005890147 -235.34334 0 2953000 -235.34334 -235.34334 -0.0080290776 -0.017207826 -0.010562364 0.0036829574 -235.34334 0 2953100 -235.34334 -235.34334 0.0041565393 0.0043689739 0.0035376589 0.0045629852 -235.34334 0 Loop time of 0.853802 on 1 procs for 1915 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.340584926 -235.343339921 -235.343339921 Force two-norm initial, final = 0.402654 1.56226e-05 Force max component initial, final = 0.311073 9.77237e-06 Final line search alpha, max atom move = 1 9.77237e-06 Iterations, force evaluations = 1915 3828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43795 | 0.43795 | 0.43795 | 0.0 | 51.29 Neigh | 0.26521 | 0.26521 | 0.26521 | 0.0 | 31.06 Comm | 0.052539 | 0.052539 | 0.052539 | 0.0 | 6.15 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.04 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.18 Other | | 0.09622 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1322 Dangerous builds = 1161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2953100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2953100 -235.37239 -235.37239 -12.47179 1.4261787 40.983865 -79.825413 -235.37239 0 2953200 -235.37317 -235.37317 13.322291 1.9642063 8.9705909 29.032077 -235.37317 0 2953300 -235.37335 -235.37335 -12.191873 -16.488409 -13.630339 -6.4568719 -235.37335 0 2953400 -235.3734 -235.3734 -2.7595643 0.11272154 -1.6565188 -6.7348955 -235.3734 0 2953500 -235.37345 -235.37345 -5.444465 -9.8905042 -6.2716988 -0.17119192 -235.37345 0 2953600 -235.37347 -235.37347 0.59017933 0.32670823 0.97923756 0.46459221 -235.37347 0 2953700 -235.37347 -235.37347 0.59777171 0.56735263 0.59572913 0.63023337 -235.37347 0 2953800 -235.37347 -235.37347 0.00012489073 0.0012724278 -0.00083928625 -5.8469329e-05 -235.37347 0 2953900 -235.37347 -235.37347 8.4976123e-05 0.0002596988 -0.00010563238 0.00010086195 -235.37347 0 2954000 -235.37347 -235.37347 0.00070520657 0.00081871483 -0.00061125554 0.0019081604 -235.37347 0 2954100 -235.37347 -235.37347 0.00065915256 0.00088979879 0.00024852186 0.00083913702 -235.37347 0 2954200 -235.37347 -235.37347 -2.91429e-06 5.4091959e-05 -1.8302051e-07 -6.2651808e-05 -235.37347 0 2954262 -235.37347 -235.37347 -1.0926507e-06 -3.3413198e-06 -1.1461488e-06 1.2095165e-06 -235.37347 0 Loop time of 0.472983 on 1 procs for 1162 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.372389344 -235.373469815 -235.373469815 Force two-norm initial, final = 0.20468 9.75614e-09 Force max component initial, final = 0.170886 7.15395e-09 Final line search alpha, max atom move = 1 7.15395e-09 Iterations, force evaluations = 1162 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25742 | 0.25742 | 0.25742 | 0.0 | 54.42 Neigh | 0.12959 | 0.12959 | 0.12959 | 0.0 | 27.40 Comm | 0.028985 | 0.028985 | 0.028985 | 0.0 | 6.13 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.04 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.20 Other | | 0.05587 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 684 Dangerous builds = 602 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2954262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2954262 -235.40702 -235.40702 56.674674 112.47988 44.643569 12.900577 -235.40702 0 2954300 -235.40717 -235.40717 -4.8216975 -10.763441 -7.3183739 3.6167224 -235.40717 0 2954400 -235.40721 -235.40721 2.0613327 3.7651906 2.7788097 -0.36000221 -235.40721 0 2954500 -235.40722 -235.40722 -1.7329805 -1.5747669 -1.4585511 -2.1656236 -235.40722 0 2954600 -235.40722 -235.40722 -0.12641813 -0.11832494 -0.22810695 -0.032822497 -235.40722 0 2954700 -235.40722 -235.40722 -0.012281343 -0.018696893 -0.042581436 0.024434301 -235.40722 0 2954800 -235.40722 -235.40722 -0.048163625 -0.060903586 -0.044540072 -0.039047217 -235.40722 0 2954900 -235.40722 -235.40722 -0.0062575374 -0.010341406 -0.00744479 -0.00098641647 -235.40722 0 2954936 -235.40722 -235.40722 -0.018854477 -0.02892654 -0.014262382 -0.013374509 -235.40722 0 Loop time of 0.278071 on 1 procs for 674 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 = -235.407024663 -235.407218308 -235.407218308 Force two-norm initial, final = 0.262268 7.82607e-05 Force max component initial, final = 0.240778 6.19038e-05 Final line search alpha, max atom move = 1 6.19038e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15403 | 0.15403 | 0.15403 | 0.0 | 55.39 Neigh | 0.072045 | 0.072045 | 0.072045 | 0.0 | 25.91 Comm | 0.016801 | 0.016801 | 0.016801 | 0.0 | 6.04 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.05 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.19 Other | | 0.03451 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 366 Dangerous builds = 325 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2954936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2954936 -235.43545 -235.43545 83.400481 152.73149 39.929 57.540948 -235.43545 0 2955000 -235.43559 -235.43559 0.34137073 0.7197632 1.375655 -1.0713061 -235.43559 0 2955100 -235.43559 -235.43559 -0.30908197 -0.39898638 -0.33300774 -0.19525179 -235.43559 0 2955200 -235.43559 -235.43559 0.043421906 0.09447804 -0.030827009 0.066614686 -235.43559 0 2955300 -235.43559 -235.43559 -0.00011426959 -0.00025389761 -0.00066803096 0.00057911981 -235.43559 0 2955400 -235.43559 -235.43559 -0.001695458 -0.0029431522 -0.0037897523 0.0016465305 -235.43559 0 2955418 -235.43559 -235.43559 -0.0031328286 -0.0037776936 -0.00411158 -0.0015092122 -235.43559 0 Loop time of 0.14809 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.43545155 -235.435594259 -235.435594259 Force two-norm initial, final = 0.359893 1.2477e-05 Force max component initial, final = 0.326982 8.80675e-06 Final line search alpha, max atom move = 1 8.80675e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1071 | 0.1071 | 0.1071 | 0.0 | 72.32 Neigh | 0.0086069 | 0.0086069 | 0.0086069 | 0.0 | 5.81 Comm | 0.0078065 | 0.0078065 | 0.0078065 | 0.0 | 5.27 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.06 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.28 Other | | 0.02409 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2955418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2955418 -235.45526 -235.45526 70.605848 133.11242 26.895294 51.809831 -235.45526 0 2955500 -235.45534 -235.45534 -3.7603588 -3.4711746 -3.5459678 -4.2639339 -235.45534 0 2955600 -235.45537 -235.45537 -0.18631837 -0.0033781455 -0.18991528 -0.36566167 -235.45537 0 2955700 -235.45537 -235.45537 -0.098239448 0.20495306 -0.63191318 0.13224178 -235.45537 0 2955800 -235.45537 -235.45537 -0.0052100981 -0.005736438 0.0026281815 -0.012522038 -235.45537 0 2955900 -235.45537 -235.45537 0.0015226791 0.0015180758 0.0010756886 0.0019742729 -235.45537 0 2956000 -235.45537 -235.45537 -0.00010758252 -0.00010097879 -0.00012140381 -0.00010036496 -235.45537 0 2956023 -235.45537 -235.45537 -4.0025751e-05 -4.0238902e-05 -3.2054138e-05 -4.7784213e-05 -235.45537 0 Loop time of 0.205095 on 1 procs for 605 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.455257401 -235.45537247 -235.45537247 Force two-norm initial, final = 0.311358 1.53305e-07 Force max component initial, final = 0.28503 1.02344e-07 Final line search alpha, max atom move = 1 1.02344e-07 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12681 | 0.12681 | 0.12681 | 0.0 | 61.83 Neigh | 0.037524 | 0.037524 | 0.037524 | 0.0 | 18.30 Comm | 0.01177 | 0.01177 | 0.01177 | 0.0 | 5.74 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.05 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.23 Other | | 0.02841 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 194 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2956023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2956023 -235.46702 -235.46702 37.153142 85.357506 12.190252 13.911668 -235.46702 0 2956100 -235.46708 -235.46708 -2.345099 -0.37054596 -0.7466367 -5.9181142 -235.46708 0 2956200 -235.46709 -235.46709 1.2354212 0.70902582 0.81390488 2.1833328 -235.46709 0 2956300 -235.46709 -235.46709 0.030063851 0.054597886 0.02747132 0.0081223481 -235.46709 0 2956362 -235.46709 -235.46709 -0.0030247262 -0.010245401 -0.0022702092 0.0034414317 -235.46709 0 Loop time of 0.169036 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 = -235.467023595 -235.467089446 -235.467089446 Force two-norm initial, final = 0.187431 2.80924e-05 Force max component initial, final = 0.182803 2.19348e-05 Final line search alpha, max atom move = 1 2.19348e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078648 | 0.078648 | 0.078648 | 0.0 | 46.53 Neigh | 0.060764 | 0.060764 | 0.060764 | 0.0 | 35.95 Comm | 0.010975 | 0.010975 | 0.010975 | 0.0 | 6.49 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.03 Modify | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.17 Other | | 0.01831 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 306 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2956362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2956362 -235.47326 -235.47326 -3.2805192 32.719816 -5.2461506 -37.315223 -235.47326 0 2956400 -235.47352 -235.47352 -0.75597321 0.81800738 0.60588047 -3.6918075 -235.47352 0 2956500 -235.47354 -235.47354 0.32533346 0.30087187 0.46694305 0.20818545 -235.47354 0 2956600 -235.47355 -235.47355 -0.015231993 0.13692298 0.092477832 -0.27509679 -235.47355 0 2956700 -235.47355 -235.47355 -0.020490507 -0.022303183 -0.027110991 -0.012057348 -235.47355 0 2956774 -235.47355 -235.47355 0.0067074495 0.021760083 -0.0034107843 0.0017730498 -235.47355 0 Loop time of 0.137103 on 1 procs for 412 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473263175 -235.473545778 -235.473545778 Force two-norm initial, final = 0.110651 4.75447e-05 Force max component initial, final = 0.0799216 4.65932e-05 Final line search alpha, max atom move = 1 4.65932e-05 Iterations, force evaluations = 412 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087772 | 0.087772 | 0.087772 | 0.0 | 64.02 Neigh | 0.022484 | 0.022484 | 0.022484 | 0.0 | 16.40 Comm | 0.0075359 | 0.0075359 | 0.0075359 | 0.0 | 5.50 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.05 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.24 Other | | 0.01892 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 112 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2956774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2956774 -235.47658 -235.47658 -27.820009 1.9625839 -26.607189 -58.81542 -235.47658 0 2956800 -235.47666 -235.47666 -18.950349 -23.371873 -23.008555 -10.470619 -235.47666 0 2956900 -235.47681 -235.47681 -6.821327 -3.0153796 -3.0687152 -14.379886 -235.47681 0 2957000 -235.47687 -235.47687 6.1622785 5.4342617 5.4398727 7.6127012 -235.47687 0 2957100 -235.47693 -235.47693 0.9507217 2.6349016 2.6331473 -2.4158838 -235.47693 0 2957200 -235.47694 -235.47694 -0.27703294 -0.59718482 0.32658264 -0.56049666 -235.47694 0 2957300 -235.47694 -235.47694 -0.045441271 -0.078579826 0.0083383549 -0.066082341 -235.47694 0 2957400 -235.47694 -235.47694 -0.0024923916 0.0049341251 -0.016531973 0.0041206734 -235.47694 0 2957480 -235.47694 -235.47694 -1.1036979e-05 -0.00013922208 -4.0383702e-05 0.00014649484 -235.47694 0 Loop time of 0.348671 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.476581832 -235.476941279 -235.476941279 Force two-norm initial, final = 0.141601 3.12431e-06 Force max component initial, final = 0.125968 1.08334e-06 Final line search alpha, max atom move = 1 1.08334e-06 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17227 | 0.17227 | 0.17227 | 0.0 | 49.41 Neigh | 0.11602 | 0.11602 | 0.11602 | 0.0 | 33.28 Comm | 0.021808 | 0.021808 | 0.021808 | 0.0 | 6.25 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.04 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.18 Other | | 0.03782 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 592 Dangerous builds = 560 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2957480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2957480 -235.47396 -235.47396 7.9947462 26.091113 -33.99473 31.887856 -235.47396 0 2957500 -235.47407 -235.47407 -3.9843753 -5.9994605 -6.7532399 0.79957439 -235.47407 0 2957600 -235.47409 -235.47409 2.0530153 3.1129463 3.4396816 -0.39358211 -235.47409 0 2957700 -235.4741 -235.4741 -2.2107922 -1.6531625 -1.4844278 -3.4947863 -235.4741 0 2957800 -235.47411 -235.47411 -0.2170573 -0.1816581 -0.087266755 -0.38224704 -235.47411 0 2957900 -235.47411 -235.47411 0.053030538 0.070984069 0.080848912 0.0072586325 -235.47411 0 2958000 -235.47411 -235.47411 -0.023578947 -0.029430688 0.00097451415 -0.042280667 -235.47411 0 2958100 -235.47411 -235.47411 -0.021413469 -0.035578779 -0.013803498 -0.014858129 -235.47411 0 2958200 -235.47411 -235.47411 0.0038413948 0.0034152703 -0.0054417703 0.013550684 -235.47411 0 2958268 -235.47411 -235.47411 0.0077135315 0.017976493 0.011063377 -0.0058992761 -235.47411 0 Loop time of 0.310738 on 1 procs for 788 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473960664 -235.474112355 -235.474112355 Force two-norm initial, final = 0.116471 5.34656e-05 Force max component initial, final = 0.0728015 3.84924e-05 Final line search alpha, max atom move = 1 3.84924e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16836 | 0.16836 | 0.16836 | 0.0 | 54.18 Neigh | 0.086157 | 0.086157 | 0.086157 | 0.0 | 27.73 Comm | 0.018791 | 0.018791 | 0.018791 | 0.0 | 6.05 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.20 Other | | 0.03667 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 442 Dangerous builds = 395 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2958268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2958268 -235.46075 -235.46075 52.75988 46.118315 -28.612195 140.77352 -235.46075 0 2958300 -235.46187 -235.46187 -26.426594 -25.052259 -24.13311 -30.094415 -235.46187 0 2958400 -235.46214 -235.46214 -7.2035743 -12.641777 -15.965787 6.9968414 -235.46214 0 2958500 -235.46224 -235.46224 3.6199718 5.3558572 6.4270176 -0.92295946 -235.46224 0 2958600 -235.46228 -235.46228 -6.3148719 -5.8371372 -5.5745049 -7.5329735 -235.46228 0 2958700 -235.46239 -235.46239 0.29822772 0.54363221 0.67672413 -0.32567317 -235.46239 0 2958800 -235.46241 -235.46241 1.1240428 -0.16851529 2.8120544 0.72858924 -235.46241 0 2958900 -235.46241 -235.46241 -0.19655186 -0.21250234 -0.21265184 -0.16450142 -235.46241 0 2959000 -235.46241 -235.46241 0.032279342 0.022953806 0.057968001 0.015916219 -235.46241 0 2959100 -235.46241 -235.46241 0.005667163 0.0076954352 0.0025831573 0.0067228964 -235.46241 0 2959200 -235.46241 -235.46241 0.0081267541 0.011970255 0.0056470337 0.0067629737 -235.46241 0 2959248 -235.46241 -235.46241 0.00042074215 0.00023289587 0.00068691336 0.00034241721 -235.46241 0 Loop time of 0.428808 on 1 procs for 980 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.460747317 -235.46241263 -235.46241263 Force two-norm initial, final = 0.332869 2.85129e-06 Force max component initial, final = 0.301481 1.47182e-06 Final line search alpha, max atom move = 1 1.47182e-06 Iterations, force evaluations = 980 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21923 | 0.21923 | 0.21923 | 0.0 | 51.12 Neigh | 0.13427 | 0.13427 | 0.13427 | 0.0 | 31.31 Comm | 0.026469 | 0.026469 | 0.026469 | 0.0 | 6.17 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.05 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.19 Other | | 0.04785 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 716 Dangerous builds = 626 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2959248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2959248 -235.43962 -235.43962 78.290757 55.88799 -20.573904 199.55818 -235.43962 0 2959300 -235.44178 -235.44178 -4.5532955 -2.0898764 -0.097454055 -11.472556 -235.44178 0 2959400 -235.44183 -235.44183 4.4383561 2.5283836 1.0480577 9.7386269 -235.44183 0 2959500 -235.44186 -235.44186 -6.1658959 -7.1656317 -8.0484649 -3.2835911 -235.44186 0 2959600 -235.44188 -235.44188 0.49158298 1.5090392 2.3249951 -2.3592853 -235.44188 0 2959700 -235.44198 -235.44198 -0.77912123 -0.66584035 -0.58842212 -1.0831012 -235.44198 0 2959800 -235.442 -235.442 0.12043977 0.033359183 0.0097911574 0.31816898 -235.442 0 2959900 -235.442 -235.442 -0.027467672 0.029890027 0.028615371 -0.14090841 -235.442 0 2960000 -235.442 -235.442 0.014894811 -0.0091621644 0.018713446 0.035133152 -235.442 0 2960094 -235.442 -235.442 0.0065261648 0.014129642 0.0089127509 -0.0034638982 -235.442 0 Loop time of 0.424458 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.439618267 -235.442001036 -235.442001036 Force two-norm initial, final = 0.458394 4.26487e-05 Force max component initial, final = 0.427423 3.0268e-05 Final line search alpha, max atom move = 1 3.0268e-05 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20226 | 0.20226 | 0.20226 | 0.0 | 47.65 Neigh | 0.14923 | 0.14923 | 0.14923 | 0.0 | 35.16 Comm | 0.026686 | 0.026686 | 0.026686 | 0.0 | 6.29 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.19 Other | | 0.04535 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 716 Dangerous builds = 618 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2960094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2960094 -235.40901 -235.40901 100.40714 68.083084 -1.6208857 234.75921 -235.40901 0 2960100 -235.41069 -235.41069 -100.47518 -229.36315 -90.670001 18.607597 -235.41069 0 2960200 -235.41107 -235.41107 -4.4151354 -2.332581 -0.28928417 -10.623541 -235.41107 0 2960300 -235.41112 -235.41112 4.7175601 2.81407 0.95102797 10.387582 -235.41112 0 2960400 -235.41116 -235.41116 -6.7944895 -7.8196481 -9.0740153 -3.4898052 -235.41116 0 2960500 -235.41128 -235.41128 3.8651265 3.9958457 4.2960707 3.303463 -235.41128 0 2960600 -235.41131 -235.41131 -0.95543519 -1.230636 -1.1087149 -0.52695467 -235.41131 0 2960700 -235.41131 -235.41131 -0.38630199 -0.34423628 -0.37065525 -0.44401443 -235.41131 0 2960800 -235.41131 -235.41131 0.057842699 0.062755905 0.04447324 0.066298953 -235.41131 0 2960900 -235.41131 -235.41131 5.8218635e-05 0.0026856529 0.010225601 -0.012736598 -235.41131 0 2960940 -235.41131 -235.41131 -0.00024449941 0.00054260439 -0.0024322931 0.0011561905 -235.41131 0 Loop time of 0.407078 on 1 procs for 846 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.409009954 -235.411314576 -235.411314576 Force two-norm initial, final = 0.535248 6.03024e-06 Force max component initial, final = 0.502881 5.21306e-06 Final line search alpha, max atom move = 1 5.21306e-06 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19004 | 0.19004 | 0.19004 | 0.0 | 46.68 Neigh | 0.14784 | 0.14784 | 0.14784 | 0.0 | 36.32 Comm | 0.02597 | 0.02597 | 0.02597 | 0.0 | 6.38 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.04 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.17 Other | | 0.04236 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 710 Dangerous builds = 616 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2960940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2960940 -235.36635 -235.36635 133.52441 81.49501 35.722773 283.35544 -235.36635 0 2961000 -235.36865 -235.36865 -7.1211272 -6.5731759 -6.1965908 -8.593615 -235.36865 0 2961100 -235.36868 -235.36868 -3.4482482 -5.4170545 -7.8694129 2.9417227 -235.36868 0 2961200 -235.3687 -235.3687 2.5674157 3.3472541 4.3381817 0.016811223 -235.3687 0 2961300 -235.36879 -235.36879 -5.3224332 -5.4488916 -5.7776472 -4.7407609 -235.36879 0 2961400 -235.36887 -235.36887 1.3728623 1.2861716 0.61170074 2.2207145 -235.36887 0 2961500 -235.36888 -235.36888 0.020878346 0.018013583 0.045506359 -0.00088490316 -235.36888 0 2961600 -235.36888 -235.36888 0.13935846 -0.065397545 0.20406818 0.27940476 -235.36888 0 2961700 -235.36888 -235.36888 0.14868466 0.11361986 0.1065669 0.22586723 -235.36888 0 2961800 -235.36888 -235.36888 0.010195124 0.021641813 -0.0036832715 0.012626831 -235.36888 0 2961900 -235.36888 -235.36888 0.0071629946 -0.0012376323 0.028146203 -0.0054195867 -235.36888 0 2962000 -235.36888 -235.36888 0.021961756 0.023616971 0.013573046 0.028695252 -235.36888 0 2962100 -235.36888 -235.36888 -0.0035648922 0.0043335411 -0.006614722 -0.0084134956 -235.36888 0 2962200 -235.36888 -235.36888 8.0973949e-05 -0.00044657671 0.0006830722 6.4263626e-06 -235.36888 0 2962300 -235.36888 -235.36888 1.7661125e-06 5.7085816e-05 -6.3077678e-05 1.1290199e-05 -235.36888 0 2962387 -235.36888 -235.36888 4.7725579e-06 1.2745061e-05 -2.4004632e-06 3.9730758e-06 -235.36888 0 Loop time of 0.577229 on 1 procs for 1447 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.366351803 -235.368876113 -235.368876113 Force two-norm initial, final = 0.647056 3.04281e-08 Force max component initial, final = 0.607077 2.73128e-08 Final line search alpha, max atom move = 1 2.73128e-08 Iterations, force evaluations = 1447 2891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33152 | 0.33152 | 0.33152 | 0.0 | 57.43 Neigh | 0.13602 | 0.13602 | 0.13602 | 0.0 | 23.56 Comm | 0.034046 | 0.034046 | 0.034046 | 0.0 | 5.90 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.05 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.21 Other | | 0.07413 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 680 Dangerous builds = 598 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2962387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2962387 -235.31177 -235.31177 147.17967 44.870043 69.210819 327.45816 -235.31177 0 2962400 -235.31385 -235.31385 43.890211 47.284613 53.832123 30.553898 -235.31385 0 2962500 -235.31476 -235.31476 0.536262 0.30261398 -0.91649101 2.222663 -235.31476 0 2962600 -235.31481 -235.31481 -1.9938669 -1.994758 -1.9462998 -2.0405428 -235.31481 0 2962700 -235.31482 -235.31482 0.44746385 0.26979727 0.50726008 0.56533418 -235.31482 0 2962800 -235.31482 -235.31482 0.014684297 -0.0030762937 0.035229743 0.011899441 -235.31482 0 2962900 -235.31482 -235.31482 -0.0082762587 0.0012895997 -0.032500853 0.0063824775 -235.31482 0 2963000 -235.31482 -235.31482 -0.00069107369 -0.00076655985 -0.0015624533 0.00025579206 -235.31482 0 2963100 -235.31482 -235.31482 -0.0085238809 -0.010284561 -0.0087748911 -0.0065121907 -235.31482 0 2963200 -235.31482 -235.31482 -0.00028968697 -0.00018070672 -0.00033771608 -0.00035063812 -235.31482 0 2963300 -235.31482 -235.31482 -1.0600071e-05 4.2648775e-05 -2.8049154e-05 -4.6399836e-05 -235.31482 0 2963400 -235.31482 -235.31482 -8.8346979e-07 -6.1281876e-06 7.0033063e-07 2.7774476e-06 -235.31482 0 2963431 -235.31482 -235.31482 3.7822993e-07 9.5896164e-07 1.6427911e-07 1.1449032e-08 -235.31482 0 Loop time of 0.33337 on 1 procs for 1044 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 = -235.311769787 -235.314818719 -235.314818719 Force two-norm initial, final = 0.734876 2.53256e-09 Force max component initial, final = 0.701728 2.05622e-09 Final line search alpha, max atom move = 1 2.05622e-09 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22473 | 0.22473 | 0.22473 | 0.0 | 67.41 Neigh | 0.041333 | 0.041333 | 0.041333 | 0.0 | 12.40 Comm | 0.017788 | 0.017788 | 0.017788 | 0.0 | 5.34 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.05 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.25 Other | | 0.04853 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 216 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2963431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2963431 -235.25061 -235.25061 209.79928 69.06699 126.28362 434.04724 -235.25061 0 2963500 -235.25564 -235.25564 -7.1023841 -12.351268 -15.286945 6.3310612 -235.25564 0 2963600 -235.25573 -235.25573 5.0509487 7.0713836 8.2114915 -0.13002907 -235.25573 0 2963700 -235.2558 -235.2558 -9.2307261 -8.4390276 -8.1722787 -11.080872 -235.2558 0 2963800 -235.25586 -235.25586 -2.984763 -5.6703485 -7.161037 3.8770964 -235.25586 0 2963900 -235.2559 -235.2559 3.3085377 4.6560179 5.4177837 -0.14818853 -235.2559 0 2964000 -235.25593 -235.25593 -6.4756227 -5.9112647 -5.7208074 -7.7947959 -235.25593 0 2964100 -235.25596 -235.25596 -2.8782217 -5.1210871 -6.3659028 2.8523247 -235.25596 0 2964200 -235.2562 -235.2562 -6.6955891 -7.5199599 -4.3432813 -8.2235261 -235.2562 0 2964300 -235.25624 -235.25624 2.6035484 1.8420757 1.5084721 4.4600974 -235.25624 0 2964400 -235.25625 -235.25625 -0.46332062 -0.1487555 0.12623373 -1.3674401 -235.25625 0 2964500 -235.25625 -235.25625 -0.087886064 -0.1313726 -0.14049606 0.0082104716 -235.25625 0 2964600 -235.25625 -235.25625 0.019097243 -0.0064805256 -0.04057696 0.10434921 -235.25625 0 2964700 -235.25625 -235.25625 0.012411955 0.017242732 0.021701386 -0.0017082543 -235.25625 0 2964800 -235.25625 -235.25625 0.017400655 0.0070087334 0.032741546 0.012451687 -235.25625 0 2964900 -235.25625 -235.25625 0.019463662 0.023013258 0.009428491 0.025949236 -235.25625 0 2964914 -235.25625 -235.25625 0.0075235628 0.010878381 -4.874437e-05 0.011741052 -235.25625 0 Loop time of 0.800105 on 1 procs for 1483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.250612411 -235.256253282 -235.256253282 Force two-norm initial, final = 0.994454 3.46581e-05 Force max component initial, final = 0.930374 2.5158e-05 Final line search alpha, max atom move = 1 2.5158e-05 Iterations, force evaluations = 1483 2965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35822 | 0.35822 | 0.35822 | 0.0 | 44.77 Neigh | 0.30833 | 0.30833 | 0.30833 | 0.0 | 38.54 Comm | 0.051755 | 0.051755 | 0.051755 | 0.0 | 6.47 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.03 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.17 Other | | 0.08016 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1467 Dangerous builds = 1292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2964914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2964914 -235.19918 -235.19918 319.39037 157.49804 211.52447 589.14859 -235.19918 0 2965000 -235.2097 -235.2097 13.651089 6.7542133 5.2194177 28.979635 -235.2097 0 2965100 -235.20998 -235.20998 -19.059906 -23.075947 -24.293132 -9.810641 -235.20998 0 2965200 -235.21017 -235.21017 -7.1446837 -2.5383533 -1.5222533 -17.373444 -235.21017 0 2965300 -235.21092 -235.21092 -11.106315 -8.9050316 -8.506391 -15.907523 -235.21092 0 2965400 -235.21109 -235.21109 -1.7499334 -3.3737374 -3.7884719 1.9124091 -235.21109 0 2965500 -235.2111 -235.2111 2.5476054 3.2869169 3.5043297 0.85156967 -235.2111 0 2965600 -235.21111 -235.21111 -2.8229737 -2.2358805 -2.1305597 -4.102481 -235.21111 0 2965700 -235.21127 -235.21127 -7.4605261 -6.5180962 -7.3417333 -8.5217489 -235.21127 0 2965800 -235.21129 -235.21129 0.013383664 0.72623022 0.60833853 -1.2944178 -235.21129 0 2965900 -235.2113 -235.2113 0.11724492 0.14214496 0.15763284 0.051956959 -235.2113 0 2966000 -235.2113 -235.2113 0.1135584 0.13211302 0.12382526 0.084736924 -235.2113 0 2966100 -235.2113 -235.2113 0.10582658 0.79889934 0.75255914 -1.2339788 -235.2113 0 2966200 -235.21133 -235.21133 0.4285048 1.0037463 1.1557643 -0.87399618 -235.21133 0 2966300 -235.2116 -235.2116 -3.7393652 -1.2139919 -0.61531843 -9.3887854 -235.2116 0 2966400 -235.21163 -235.21163 -2.0245226 -3.9950526 -4.538157 2.4596416 -235.21163 0 2966500 -235.21164 -235.21164 2.3603721 3.6022669 3.9594513 -0.48060201 -235.21164 0 2966600 -235.21166 -235.21166 -4.8533002 -4.2621861 -4.1770052 -6.1207092 -235.21166 0 2966700 -235.21176 -235.21176 2.9281765 3.6350923 3.8662046 1.2832326 -235.21176 0 2966800 -235.2128 -235.2128 8.583896 4.4906147 3.1474963 18.113577 -235.2128 0 2966900 -235.21287 -235.21287 -8.5834095 -10.33896 -11.074891 -4.3363773 -235.21287 0 2967000 -235.2129 -235.2129 -3.0181105 -1.2001373 -0.58365792 -7.2705362 -235.2129 0 2967100 -235.21338 -235.21338 -3.4459519 -4.644035 -5.1993524 -0.49446829 -235.21338 0 2967200 -235.21362 -235.21362 -14.42561 -11.203761 -9.9387007 -22.134367 -235.21362 0 2967300 -235.21378 -235.21378 0.36520805 0.37152129 0.6405507 0.083552169 -235.21378 0 2967400 -235.21378 -235.21378 1.5641749 3.7269636 1.5784024 -0.6128413 -235.21378 0 2967500 -235.21378 -235.21378 -0.074081869 -0.059011831 -0.10133667 -0.061897102 -235.21378 0 2967600 -235.21379 -235.21379 0.072653652 0.16635688 0.048463671 0.0031404015 -235.21379 0 2967700 -235.21379 -235.21379 0.029242919 0.023637273 0.03878491 0.025306575 -235.21379 0 2967800 -235.21379 -235.21379 -0.0059596396 0.00083409283 -0.0076036363 -0.011109375 -235.21379 0 2967900 -235.21379 -235.21379 9.7412052e-07 -5.2769998e-06 2.2652029e-06 5.9341585e-06 -235.21379 0 2968000 -235.21379 -235.21379 1.6358562e-07 1.7218012e-07 2.8744644e-07 3.1130295e-08 -235.21379 0 2968043 -235.21379 -235.21379 3.1437621e-08 2.5324659e-08 3.0453964e-08 3.8534241e-08 -235.21379 0 Loop time of 1.61759 on 1 procs for 3129 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199178556 -235.213785533 -235.213785533 Force two-norm initial, final = 1.40243 1.63573e-10 Force max component initial, final = 1.26332 8.25198e-11 Final line search alpha, max atom move = 1 8.25198e-11 Iterations, force evaluations = 3129 6257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73777 | 0.73777 | 0.73777 | 0.0 | 45.61 Neigh | 0.60933 | 0.60933 | 0.60933 | 0.0 | 37.67 Comm | 0.10417 | 0.10417 | 0.10417 | 0.0 | 6.44 Output | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.03 Modify | 0.0027456 | 0.0027456 | 0.0027456 | 0.0 | 0.17 Other | | 0.163 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5864 Ave neighs/atom = 50.5517 Neighbor list builds = 3026 Dangerous builds = 2646 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2968043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2968043 -235.18272 -235.18272 298.81415 180.44528 224.9918 491.00536 -235.18272 0 2968100 -235.18757 -235.18757 -23.322515 -21.185765 -20.839749 -27.942031 -235.18757 0 2968200 -235.18791 -235.18791 -9.6150439 -18.271876 -20.859687 10.286431 -235.18791 0 2968300 -235.18815 -235.18815 8.7526518 12.820737 13.957576 -0.52035814 -235.18815 0 2968400 -235.18854 -235.18854 -60.600655 -60.640942 -61.336221 -59.824802 -235.18854 0 2968500 -235.18873 -235.18873 -17.280841 -20.992558 -22.166783 -8.6831812 -235.18873 0 2968600 -235.18891 -235.18891 -7.6546537 -2.7697059 -1.5895341 -18.604721 -235.18891 0 2968700 -235.18909 -235.18909 10.356687 5.3740656 4.1772779 21.518718 -235.18909 0 2968800 -235.18927 -235.18927 -17.456841 -21.214497 -22.345881 -8.8101461 -235.18927 0 2968900 -235.18946 -235.18946 -8.1209073 -2.9560191 -1.8129115 -19.593791 -235.18946 0 2969000 -235.18965 -235.18965 11.044075 5.9149221 4.7961031 22.4212 -235.18965 0 2969100 -235.18985 -235.18985 -18.417427 -22.383675 -23.520091 -9.3485164 -235.18985 0 2969200 -235.19006 -235.19006 -8.8249813 -3.2307681 -2.0721581 -21.172018 -235.19006 0 2969300 -235.19027 -235.19027 11.930892 6.5054618 5.3989007 23.888314 -235.19027 0 2969400 -235.1905 -235.1905 -19.670393 -23.900747 -25.070383 -10.040047 -235.1905 0 2969500 -235.19074 -235.19074 -9.6174088 -3.5385469 -2.354486 -22.959194 -235.19074 0 2969600 -235.19099 -235.19099 12.85867 7.1305415 6.0442584 25.401211 -235.19099 0 2969700 -235.19125 -235.19125 -20.77587 -25.245794 -26.436941 -10.644876 -235.19125 0 2969800 -235.19151 -235.19151 -10.263981 -3.797539 -2.611294 -24.383111 -235.19151 0 2969900 -235.19178 -235.19178 13.470678 7.5706201 6.5232044 26.318209 -235.19178 0 2970000 -235.19205 -235.19205 -21.227065 -25.804286 -26.997617 -10.879292 -235.19205 0 2970100 -235.19232 -235.19232 -10.373151 -3.8408711 -2.6909991 -24.587583 -235.19232 0 2970200 -235.19259 -235.19259 13.399517 7.5426511 6.5510406 26.104859 -235.19259 0 2970300 -235.19285 -235.19285 -20.584197 -25.034784 -26.197635 -10.520172 -235.19285 0 2970400 -235.1931 -235.1931 -9.7889712 -3.6188589 -2.5496131 -23.198442 -235.1931 0 2970500 -235.19333 -235.19333 12.445256 6.9495076 6.0430215 24.343239 -235.19333 0 2970600 -235.19355 -235.19355 -18.767359 -22.834453 -23.896445 -9.5711799 -235.19355 0 2970700 -235.19376 -235.19376 -8.6691294 -3.205772 -2.2553224 -20.546294 -235.19376 0 2970800 -235.19394 -235.19394 10.819532 6.0193278 5.2226623 21.216606 -235.19394 0 2970900 -235.1941 -235.1941 -16.029476 -19.48841 -20.407254 -8.1927645 -235.1941 0 2971000 -235.19425 -235.19425 -7.3790555 -2.7559975 -1.9478736 -17.433295 -235.19425 0 2971100 -235.19438 -235.19438 9.0011393 5.0708136 4.430149 17.502455 -235.19438 0 2971200 -235.19449 -235.19449 -13.123989 -15.954179 -16.689072 -6.7287144 -235.19449 0 2971300 -235.19458 -235.19458 -6.0700784 -2.2731154 -1.6344494 -14.30267 -235.19458 0 2971400 -235.19467 -235.19467 7.3387513 4.1502105 3.6519362 14.214107 -235.19467 0 2971500 -235.19474 -235.19474 -10.660226 -12.960016 -13.544407 -5.4762561 -235.19474 0 2971600 -235.1948 -235.1948 -4.9474874 -1.8543494 -1.34979 -11.638323 -235.1948 0 2971700 -235.19486 -235.19486 5.9530402 3.3524098 2.9584382 11.548273 -235.19486 0 2971800 -235.19491 -235.19491 -8.684786 -10.561714 -11.031105 -4.461539 -235.19491 0 2971900 -235.19495 -235.19495 -4.0332955 -1.5115604 -1.1097549 -9.4785713 -235.19495 0 2972000 -235.19499 -235.19499 4.8535097 2.7293942 2.4146269 9.4165079 -235.19499 0 2972100 -235.19502 -235.19502 -7.0851076 -8.6174655 -8.9963131 -3.6415442 -235.19502 0 2972200 -235.19505 -235.19505 -3.2971136 -1.2364484 -0.91322744 -7.7416651 -235.19505 0 2972300 -235.19507 -235.19507 4.0200714 2.3324831 2.0887027 7.6390286 -235.19507 0 2972400 -235.19509 -235.19509 -5.6446548 -6.826695 -7.1194167 -2.9878527 -235.19509 0 2972500 -235.19511 -235.19511 -2.6664024 -0.90583058 -0.6303409 -6.4630356 -235.19511 0 2972600 -235.19513 -235.19513 3.3056056 1.9652034 1.7751084 6.1765049 -235.19513 0 2972700 -235.19514 -235.19514 -4.4782905 -5.4127356 -5.6430872 -2.3790486 -235.19514 0 2972800 -235.19516 -235.19516 -1.803812 -0.39837677 -0.17557588 -4.8374834 -235.19516 0 2972900 -235.19517 -235.19517 2.8603057 1.7442214 1.5887442 5.2479516 -235.19517 0 2973000 -235.19518 -235.19518 -3.3074824 -4.1113186 -4.3008541 -1.5102746 -235.19518 0 2973043 -235.19518 -235.19518 -1.4589177 -2.9639514 -3.2501077 1.837306 -235.19518 0 Loop time of 3.45369 on 1 procs for 5000 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.182718979 -235.195180096 -235.195180135 Force two-norm initial, final = 1.23271 0.0117002 Force max component initial, final = 1.0539 0.00697497 Final line search alpha, max atom move = 0.502864 0.00350746 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2472 | 1.2472 | 1.2472 | 0.0 | 36.11 Neigh | 1.6817 | 1.6817 | 1.6817 | 0.0 | 48.69 Comm | 0.2384 | 0.2384 | 0.2384 | 0.0 | 6.90 Output | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.03 Modify | 0.0043597 | 0.0043597 | 0.0043597 | 0.0 | 0.13 Other | | 0.2811 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 8332 Dangerous builds = 7499 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2973043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2973043 -235.19011 -235.19011 313.09814 215.2663 240.28882 483.7393 -235.19011 0 2973100 -235.19399 -235.19399 13.591662 7.3499206 6.5106034 26.914462 -235.19399 0 2973200 -235.1942 -235.1942 -16.098392 -19.668588 -20.406852 -8.2197345 -235.1942 0 2973300 -235.19433 -235.19433 -5.8630078 -2.0192136 -1.4638729 -14.105937 -235.19433 0 2973400 -235.19441 -235.19441 6.5901631 3.4790918 3.0379839 13.253414 -235.19441 0 2973500 -235.19447 -235.19447 -8.9558554 -10.948717 -11.350503 -4.5683464 -235.19447 0 2973600 -235.19451 -235.19451 -3.6155193 -1.2667335 -0.93934941 -8.6404748 -235.19451 0 2973700 -235.19454 -235.19454 4.3105347 2.3029679 2.0277424 8.6008938 -235.19454 0 2973800 -235.19456 -235.19456 -6.0669454 -7.4021801 -7.6691489 -3.1295074 -235.19456 0 2973900 -235.19458 -235.19458 -2.7203189 -0.92131242 -0.6713957 -6.5682484 -235.19458 0 2974000 -235.1946 -235.1946 3.3692344 1.9924647 1.8085232 6.3067154 -235.1946 0 2974100 -235.19462 -235.19462 -4.4597916 -5.4219714 -5.6152486 -2.3421548 -235.19462 0 2974200 -235.19463 -235.19463 -1.7468508 -0.34895369 -0.15058418 -4.7410146 -235.19463 0 2974300 -235.19464 -235.19464 2.9439427 1.8181455 1.6700826 5.3435998 -235.19464 0 2974400 -235.19465 -235.19465 -3.3334336 -4.1619884 -4.3233827 -1.5149297 -235.19465 0 2974500 -235.19466 -235.19466 -1.1889608 0.058246054 0.23902895 -3.8641575 -235.19466 0 2974600 -235.19467 -235.19467 2.5868573 1.5964415 1.4664846 4.6976458 -235.19467 0 2974700 -235.19467 -235.19467 -2.4279411 -3.1217421 -3.2533724 -0.90870896 -235.19467 0 2974800 -235.19468 -235.19468 -0.82684087 0.18693945 0.33532346 -3.0027855 -235.19468 0 2974900 -235.1948 -235.1948 -0.43922341 -0.72534728 -0.75504102 0.16271808 -235.1948 0 2975000 -235.19481 -235.19481 1.1949939 1.5868159 1.6580991 0.3400668 -235.19481 0 2975100 -235.19481 -235.19481 -0.063274685 -0.13055688 -0.0095727312 -0.049694444 -235.19481 0 2975200 -235.19481 -235.19481 -0.084490139 -0.064000044 -0.038445935 -0.15102444 -235.19481 0 2975300 -235.19481 -235.19481 -0.12279155 -0.15143213 -0.19435262 -0.022589904 -235.19481 0 2975400 -235.19481 -235.19481 -0.034883118 -0.037573562 -0.008754832 -0.058320961 -235.19481 0 2975500 -235.19481 -235.19481 -0.014558587 -0.024912828 0.00013676314 -0.018899697 -235.19481 0 2975600 -235.19481 -235.19481 0.0076785924 0.014867423 -0.0033369143 0.011505268 -235.19481 0 2975700 -235.19481 -235.19481 0.0029110342 0.0014059422 0.0028078705 0.00451929 -235.19481 0 2975799 -235.19481 -235.19481 -0.0012874876 -0.0016129674 -0.0016977507 -0.00055174464 -235.19481 0 Loop time of 1.48442 on 1 procs for 2756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.190112332 -235.194813276 -235.194813276 Force two-norm initial, final = 1.25709 5.21153e-06 Force max component initial, final = 1.03864 3.64671e-06 Final line search alpha, max atom move = 1 3.64671e-06 Iterations, force evaluations = 2756 5512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64881 | 0.64881 | 0.64881 | 0.0 | 43.71 Neigh | 0.59378 | 0.59378 | 0.59378 | 0.0 | 40.00 Comm | 0.096999 | 0.096999 | 0.096999 | 0.0 | 6.53 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.03 Modify | 0.0023229 | 0.0023229 | 0.0023229 | 0.0 | 0.16 Other | | 0.142 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 3064 Dangerous builds = 2738 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2975799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2975799 -235.19465 -235.19465 281.23733 206.81173 236.50508 400.39518 -235.19465 0 2975800 -235.19488 -235.19488 -8.1608122 -72.415366 -47.004854 94.937784 -235.19488 0 2975900 -235.19711 -235.19711 -0.61733385 -0.30694942 -0.29799298 -1.2470591 -235.19711 0 2976000 -235.19713 -235.19713 1.5067249 0.68914351 1.0136247 2.8174063 -235.19713 0 2976100 -235.19714 -235.19714 0.89594086 1.1352881 0.68511438 0.86742006 -235.19714 0 2976200 -235.19714 -235.19714 -0.031361498 -0.026745653 -0.052805575 -0.014533266 -235.19714 0 2976300 -235.19714 -235.19714 0.089651489 0.15480317 0.024861468 0.089289827 -235.19714 0 2976400 -235.19714 -235.19714 0.017104491 -0.0068873285 0.034393424 0.023807378 -235.19714 0 2976500 -235.19714 -235.19714 0.015407395 0.022396102 0.0036480187 0.020178064 -235.19714 0 2976528 -235.19714 -235.19714 -0.00055852225 0.0032602534 0.0021535598 -0.00708938 -235.19714 0 Loop time of 0.248433 on 1 procs for 729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19464605 -235.197137237 -235.197137237 Force two-norm initial, final = 1.09826 2.12932e-05 Force max component initial, final = 0.860052 1.5229e-05 Final line search alpha, max atom move = 1 1.5229e-05 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16411 | 0.16411 | 0.16411 | 0.0 | 66.06 Neigh | 0.034239 | 0.034239 | 0.034239 | 0.0 | 13.78 Comm | 0.013467 | 0.013467 | 0.013467 | 0.0 | 5.42 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.05 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.24 Other | | 0.03589 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 171 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2976528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2976528 -235.19808 -235.19808 274.28117 211.45726 230.83223 380.55402 -235.19808 0 2976600 -235.20011 -235.20011 2.5890865 2.3857343 2.3957338 2.9857916 -235.20011 0 2976700 -235.20013 -235.20013 5.6416097 2.3289706 2.2099054 12.385953 -235.20013 0 2976800 -235.20018 -235.20018 -0.26384042 0.12251915 -0.19229224 -0.72174818 -235.20018 0 2976900 -235.20018 -235.20018 0.054223679 0.071644696 0.1028187 -0.011792355 -235.20018 0 2977000 -235.20018 -235.20018 -0.15525329 -0.10725041 -0.13366322 -0.22484623 -235.20018 0 2977100 -235.20018 -235.20018 -0.036161829 -0.015006528 -0.049287483 -0.044191476 -235.20018 0 2977183 -235.20018 -235.20018 0.013703041 0.030952972 0.0024090462 0.0077471051 -235.20018 0 Loop time of 0.266541 on 1 procs for 655 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198081046 -235.200184334 -235.200184334 Force two-norm initial, final = 1.0634 7.83554e-05 Force max component initial, final = 0.817732 6.65351e-05 Final line search alpha, max atom move = 1 6.65351e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15436 | 0.15436 | 0.15436 | 0.0 | 57.91 Neigh | 0.061937 | 0.061937 | 0.061937 | 0.0 | 23.24 Comm | 0.015492 | 0.015492 | 0.015492 | 0.0 | 5.81 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.22 Other | | 0.03406 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 322 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2977183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2977183 -235.20182 -235.20182 248.37912 197.46941 209.44153 338.22641 -235.20182 0 2977200 -235.20266 -235.20266 -38.659146 -51.01915 -51.17489 -13.783399 -235.20266 0 2977300 -235.20303 -235.20303 -7.9078707 -2.4140044 -2.3397439 -18.969864 -235.20303 0 2977400 -235.20315 -235.20315 7.3682558 3.9185434 3.8690532 14.317171 -235.20315 0 2977500 -235.2032 -235.2032 -8.3274759 -10.354668 -10.403108 -4.2246517 -235.2032 0 2977600 -235.20334 -235.20334 3.9022646 4.9886437 5.0104458 1.7077044 -235.20334 0 2977700 -235.20339 -235.20339 -5.5233693 -2.5085459 -8.7133836 -5.3481784 -235.20339 0 2977800 -235.2034 -235.2034 -0.065616053 -0.22243882 -0.034106016 0.059696682 -235.2034 0 2977900 -235.2034 -235.2034 -0.0074709132 -0.01376401 -0.0019168689 -0.0067318607 -235.2034 0 2978000 -235.2034 -235.2034 0.0057274871 0.0059408902 -0.0054937438 0.016735315 -235.2034 0 2978100 -235.2034 -235.2034 0.0013014902 0.0012072846 0.0014111331 0.0012860531 -235.2034 0 2978200 -235.2034 -235.2034 6.4148973e-05 0.00021750174 -2.8634257e-05 3.5794348e-06 -235.2034 0 2978255 -235.2034 -235.2034 1.7351711e-06 1.4969228e-05 1.5100486e-05 -2.4864201e-05 -235.2034 0 Loop time of 0.493387 on 1 procs for 1072 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.201821695 -235.203397775 -235.203397775 Force two-norm initial, final = 0.958563 9.93302e-08 Force max component initial, final = 0.727032 5.34539e-08 Final line search alpha, max atom move = 0.5 2.6727e-08 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2444 | 0.2444 | 0.2444 | 0.0 | 49.54 Neigh | 0.16287 | 0.16287 | 0.16287 | 0.0 | 33.01 Comm | 0.030922 | 0.030922 | 0.030922 | 0.0 | 6.27 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.04 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.18 Other | | 0.0541 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 784 Dangerous builds = 691 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2978255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2978255 -235.20534 -235.20534 205.42559 167.00037 173.9358 275.34059 -235.20534 0 2978300 -235.20616 -235.20616 -9.3229306 -8.446288 -8.4484632 -11.074041 -235.20616 0 2978400 -235.2062 -235.2062 -2.7527693 -6.0390742 -6.0501935 3.8309599 -235.2062 0 2978500 -235.20623 -235.20623 2.5234622 4.0635936 4.0693783 -0.56258535 -235.20623 0 2978600 -235.20624 -235.20624 -4.1656675 -3.6078344 -3.6087542 -5.2804138 -235.20624 0 2978700 -235.20632 -235.20632 -0.23365096 2.0127342 -3.079551 0.36586395 -235.20632 0 2978800 -235.20634 -235.20634 0.27869804 0.16574996 0.62636086 0.043983302 -235.20634 0 2978900 -235.20634 -235.20634 0.13871156 0.014455173 0.17094231 0.23073718 -235.20634 0 2979000 -235.20634 -235.20634 0.054520092 0.11050498 0.036511216 0.016544083 -235.20634 0 2979100 -235.20634 -235.20634 0.016975583 -0.0061566643 0.061470393 -0.0043869789 -235.20634 0 2979200 -235.20634 -235.20634 0.04128972 0.037624629 0.0593444 0.026900131 -235.20634 0 2979300 -235.20634 -235.20634 0.019611352 0.0019088148 0.020475997 0.036449245 -235.20634 0 2979400 -235.20634 -235.20634 -0.0015197871 0.0058393637 0.015983421 -0.026382146 -235.20634 0 2979500 -235.20634 -235.20634 -0.018463378 -0.035696261 -0.022302307 0.0026084334 -235.20634 0 2979600 -235.20634 -235.20634 0.018065111 0.019185973 0.016543345 0.018466015 -235.20634 0 2979700 -235.20634 -235.20634 0.00015629721 0.0013881811 0.0012886531 -0.0022079425 -235.20634 0 2979733 -235.20634 -235.20634 -5.6677997e-05 -0.00023035699 -0.0002430663 0.0003033893 -235.20634 0 Loop time of 0.594558 on 1 procs for 1478 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 = -235.205337927 -235.206338745 -235.206338745 Force two-norm initial, final = 0.790003 1.16219e-06 Force max component initial, final = 0.592041 6.52439e-07 Final line search alpha, max atom move = 1 6.52439e-07 Iterations, force evaluations = 1478 2954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33699 | 0.33699 | 0.33699 | 0.0 | 56.68 Neigh | 0.14753 | 0.14753 | 0.14753 | 0.0 | 24.81 Comm | 0.035026 | 0.035026 | 0.035026 | 0.0 | 5.89 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.05 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.20 Other | | 0.07354 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 760 Dangerous builds = 708 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2979733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2979733 -235.20806 -235.20806 145.24534 121.1758 122.32454 192.23568 -235.20806 0 2979800 -235.20835 -235.20835 10.498509 5.4389193 5.4416196 20.614989 -235.20835 0 2979900 -235.20843 -235.20843 -8.6380028 -10.774609 -10.780704 -4.3586948 -235.20843 0 2980000 -235.20846 -235.20846 -2.811314 -0.83394605 -0.8330414 -6.7669545 -235.20846 0 2980100 -235.2085 -235.2085 4.4487946 4.6990421 4.7013436 3.9459981 -235.2085 0 2980200 -235.20853 -235.20853 -0.85858007 -0.86205999 -0.86024614 -0.85343408 -235.20853 0 2980300 -235.20853 -235.20853 0.22837072 0.096653047 -0.36717653 0.95563564 -235.20853 0 2980400 -235.20854 -235.20854 -0.030380193 -0.025261079 0.12285368 -0.18873318 -235.20854 0 2980500 -235.20854 -235.20854 -0.0027109541 -0.021269138 -0.049514372 0.062650649 -235.20854 0 2980566 -235.20854 -235.20854 0.001555557 -0.0034036003 0.0096490971 -0.0015788257 -235.20854 0 Loop time of 0.402943 on 1 procs for 833 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 = -235.208056483 -235.208535435 -235.208535435 Force two-norm initial, final = 0.557138 2.24513e-05 Force max component initial, final = 0.413454 2.07555e-05 Final line search alpha, max atom move = 1 2.07555e-05 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18451 | 0.18451 | 0.18451 | 0.0 | 45.79 Neigh | 0.15174 | 0.15174 | 0.15174 | 0.0 | 37.66 Comm | 0.025884 | 0.025884 | 0.025884 | 0.0 | 6.42 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.05 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.16 Other | | 0.03997 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 754 Dangerous builds = 682 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2980566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2980566 -235.20943 -235.20943 62.578177 53.010898 52.847302 81.876331 -235.20943 0 2980600 -235.20948 -235.20948 2.5586358 4.254375 4.2581803 -0.836648 -235.20948 0 2980700 -235.2095 -235.2095 -3.4626528 -2.9521139 -2.9524057 -4.4834388 -235.2095 0 2980800 -235.20951 -235.20951 -1.5876546 -3.341738 -3.2194978 1.7982719 -235.20951 0 2980900 -235.20952 -235.20952 0.011403012 -0.04204839 0.062238014 0.014019411 -235.20952 0 2981000 -235.20952 -235.20952 0.028157102 0.03931517 0.035421724 0.0097344109 -235.20952 0 2981100 -235.20952 -235.20952 0.0053881966 -0.0059214432 0.0045296493 0.017556384 -235.20952 0 2981200 -235.20952 -235.20952 0.022128183 0.01425655 0.0039719418 0.048156057 -235.20952 0 2981300 -235.20952 -235.20952 -0.0010591789 0.00081165249 -0.0018701705 -0.0021190187 -235.20952 0 2981400 -235.20952 -235.20952 -0.0097851789 -0.0111771 -0.0072226183 -0.010955818 -235.20952 0 2981461 -235.20952 -235.20952 0.0021184999 -0.0013653213 0.0055609134 0.0021599076 -235.20952 0 Loop time of 0.355909 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.209433229 -235.209518168 -235.209518168 Force two-norm initial, final = 0.239504 1.85631e-05 Force max component initial, final = 0.176129 1.1963e-05 Final line search alpha, max atom move = 1 1.1963e-05 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20222 | 0.20222 | 0.20222 | 0.0 | 56.82 Neigh | 0.08726 | 0.08726 | 0.08726 | 0.0 | 24.52 Comm | 0.020741 | 0.020741 | 0.020741 | 0.0 | 5.83 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.04 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.21 Other | | 0.04478 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 408 Dangerous builds = 371 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2981461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2981461 -235.20891 -235.20891 -37.330434 -31.915992 -31.54158 -48.533729 -235.20891 0 2981500 -235.20893 -235.20893 -0.86393565 -3.0390477 0.20128364 0.24595707 -235.20893 0 2981600 -235.20894 -235.20894 -0.037414741 -0.045665067 -0.049824995 -0.016754161 -235.20894 0 2981700 -235.20894 -235.20894 -0.047560867 -0.0028250582 -0.094277821 -0.045579722 -235.20894 0 2981800 -235.20894 -235.20894 -0.05513344 -0.0631932 -0.029139549 -0.07306757 -235.20894 0 2981900 -235.20894 -235.20894 -0.02815948 -0.030618029 -0.046149767 -0.0077106449 -235.20894 0 2982000 -235.20894 -235.20894 -0.0084339404 -0.025119701 -0.0052330539 0.005050934 -235.20894 0 2982100 -235.20894 -235.20894 -0.01180959 -0.01286383 -0.020996666 -0.0015682757 -235.20894 0 2982200 -235.20894 -235.20894 0.00053743915 -9.5904178e-05 0.001681588 2.663364e-05 -235.20894 0 2982300 -235.20894 -235.20894 0.00059513231 0.002642565 -0.0013647436 0.00050757561 -235.20894 0 2982400 -235.20894 -235.20894 8.9074515e-05 -9.262475e-05 4.2884095e-05 0.0003169642 -235.20894 0 2982500 -235.20894 -235.20894 0.00031926459 0.00016969327 0.00052299505 0.00026510547 -235.20894 0 2982538 -235.20894 -235.20894 -3.9541247e-06 -1.4196287e-05 1.9755499e-06 3.5836338e-07 -235.20894 0 Loop time of 0.294831 on 1 procs for 1077 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 = -235.208906941 -235.208936434 -235.208936434 Force two-norm initial, final = 0.142705 9.36847e-08 Force max component initial, final = 0.104412 3.05399e-08 Final line search alpha, max atom move = 0.5 1.52699e-08 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22641 | 0.22641 | 0.22641 | 0.0 | 76.79 Neigh | 0.0042069 | 0.0042069 | 0.0042069 | 0.0 | 1.43 Comm | 0.014365 | 0.014365 | 0.014365 | 0.0 | 4.87 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.06 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.30 Other | | 0.0488 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2982538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2982538 -235.2067 -235.2067 -128.59163 -108.93774 -109.24261 -167.59453 -235.2067 0 2982600 -235.20703 -235.20703 0.58644753 0.44065392 0.44013506 0.87855362 -235.20703 0 2982700 -235.20704 -235.20704 -0.06711539 0.065597401 -0.38734471 0.12040114 -235.20704 0 2982800 -235.20704 -235.20704 0.0066273751 0.0063871118 0.0047882621 0.0087067513 -235.20704 0 2982900 -235.20704 -235.20704 -0.0019926216 -0.032416055 0.062962476 -0.036524286 -235.20704 0 2983000 -235.20704 -235.20704 0.010018903 0.011675392 0.0061764791 0.012204837 -235.20704 0 2983100 -235.20704 -235.20704 2.6987683e-06 0.00016296266 -5.0875088e-05 -0.00010399127 -235.20704 0 2983200 -235.20704 -235.20704 4.4870269e-08 1.1943293e-06 -3.3674772e-06 2.3077587e-06 -235.20704 0 2983235 -235.20704 -235.20704 1.57424e-07 2.3938967e-07 1.6402105e-07 6.8861292e-08 -235.20704 0 Loop time of 0.225707 on 1 procs for 697 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206696522 -235.207044824 -235.207044824 Force two-norm initial, final = 0.491748 9.22037e-10 Force max component initial, final = 0.360533 5.14925e-10 Final line search alpha, max atom move = 1 5.14925e-10 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15742 | 0.15742 | 0.15742 | 0.0 | 69.74 Neigh | 0.021252 | 0.021252 | 0.021252 | 0.0 | 9.42 Comm | 0.011697 | 0.011697 | 0.011697 | 0.0 | 5.18 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.07 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.27 Other | | 0.03457 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 99 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2983235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2983235 -235.2034 -235.2034 -197.29847 -163.66945 -170.04656 -258.17942 -235.2034 0 2983300 -235.20404 -235.20404 -14.711082 -18.679042 -18.749047 -6.7051561 -235.20404 0 2983400 -235.20411 -235.20411 -4.6840362 -2.1525501 -2.1243084 -9.7752502 -235.20411 0 2983500 -235.20414 -235.20414 5.9150762 4.7860428 4.7803197 8.1788661 -235.20414 0 2983600 -235.20419 -235.20419 -3.4462852 -7.9882008 -8.0510119 5.7003572 -235.20419 0 2983700 -235.20424 -235.20424 -0.79451368 -2.0824336 -2.8105851 2.5094776 -235.20424 0 2983800 -235.20424 -235.20424 -0.0049417593 -0.24731505 -0.16318259 0.39567236 -235.20424 0 2983900 -235.20424 -235.20424 -0.15200535 -0.11186677 -0.029673905 -0.31447539 -235.20424 0 2984000 -235.20424 -235.20424 0.04751583 -0.01709264 0.11384901 0.045791126 -235.20424 0 2984100 -235.20424 -235.20424 -0.00075336654 -0.0068596007 -1.740551e-05 0.0046169065 -235.20424 0 2984200 -235.20424 -235.20424 0.0012989661 0.0043163334 -0.0012828326 0.00086339749 -235.20424 0 2984300 -235.20424 -235.20424 0.005588863 0.0041613255 0.0043436666 0.0082615968 -235.20424 0 2984376 -235.20424 -235.20424 5.6986718e-06 5.4820484e-06 5.7427098e-06 5.8712572e-06 -235.20424 0 Loop time of 0.518006 on 1 procs for 1141 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.203399828 -235.20424319 -235.20424319 Force two-norm initial, final = 0.754954 2.22453e-07 Force max component initial, final = 0.555316 7.28136e-08 Final line search alpha, max atom move = 0.5 3.64068e-08 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26482 | 0.26482 | 0.26482 | 0.0 | 51.12 Neigh | 0.1601 | 0.1601 | 0.1601 | 0.0 | 30.91 Comm | 0.032065 | 0.032065 | 0.032065 | 0.0 | 6.19 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.04 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.19 Other | | 0.05983 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 794 Dangerous builds = 760 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2984376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2984376 -235.19969 -235.19969 -243.57703 -198.1141 -210.70627 -321.91071 -235.19969 0 2984400 -235.2002 -235.2002 -25.575071 -21.584676 -21.505197 -33.63534 -235.2002 0 2984500 -235.20074 -235.20074 -2.795852 -10.369444 -10.634249 12.616138 -235.20074 0 2984600 -235.20086 -235.20086 3.1555149 6.5762986 6.7092196 -3.8189734 -235.20086 0 2984700 -235.20091 -235.20091 -5.6378578 -5.1180211 -5.1140733 -6.6814789 -235.20091 0 2984800 -235.20093 -235.20093 -1.3877549 -3.9259437 -4.0164324 3.7791115 -235.20093 0 2984900 -235.20095 -235.20095 2.6185624 4.0958649 4.1556773 -0.39585508 -235.20095 0 2985000 -235.20096 -235.20096 -3.4544046 -2.8843983 -2.8738423 -4.6049733 -235.20096 0 2985100 -235.20102 -235.20102 10.281215 5.524692 5.4004605 19.918493 -235.20102 0 2985200 -235.20106 -235.20106 4.2462673 -1.4965256 11.918844 2.3164835 -235.20106 0 2985300 -235.20107 -235.20107 0.13237255 0.14647215 0.12547104 0.12517444 -235.20107 0 2985400 -235.20107 -235.20107 -0.0075927296 -0.037314547 -0.003494859 0.018031217 -235.20107 0 2985500 -235.20107 -235.20107 0.01538977 0.027871612 0.014335534 0.0039621657 -235.20107 0 2985599 -235.20107 -235.20107 -0.003694771 -0.0029913354 -0.0033085628 -0.0047844146 -235.20107 0 Loop time of 0.704568 on 1 procs for 1223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199688149 -235.201065359 -235.201065359 Force two-norm initial, final = 0.933817 1.77117e-05 Force max component initial, final = 0.69223 1.02869e-05 Final line search alpha, max atom move = 1 1.02869e-05 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29372 | 0.29372 | 0.29372 | 0.0 | 41.69 Neigh | 0.29585 | 0.29585 | 0.29585 | 0.0 | 41.99 Comm | 0.046681 | 0.046681 | 0.046681 | 0.0 | 6.63 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.03 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.15 Other | | 0.06702 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 1420 Dangerous builds = 1348 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2985599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2985599 -235.19606 -235.19606 -270.15866 -213.52002 -235.14341 -361.81254 -235.19606 0 2985600 -235.19625 -235.19625 -72.473314 -21.537612 -40.708551 -155.17378 -235.19625 0 2985700 -235.19731 -235.19731 23.70753 19.221568 19.052873 32.848149 -235.19731 0 2985800 -235.19758 -235.19758 -13.729449 -17.611773 -17.956651 -5.619923 -235.19758 0 2985900 -235.19768 -235.19768 -5.9925779 -2.5747846 -2.3524781 -13.050471 -235.19768 0 2986000 -235.19772 -235.19772 5.3922972 3.4873559 3.3820414 9.3074943 -235.19772 0 2986100 -235.19775 -235.19775 -6.0294186 -7.4522612 -7.5842865 -3.0517081 -235.19775 0 2986200 -235.19777 -235.19777 -2.6130338 -0.77983291 -0.65853838 -6.40073 -235.19777 0 2986300 -235.19779 -235.19779 3.3151882 1.9895984 1.9126207 6.0433455 -235.19779 0 2986400 -235.19785 -235.19785 -1.0471411 0.21486741 0.30036598 -3.6566567 -235.19785 0 2986500 -235.19786 -235.19786 4.3362224 2.9404701 2.8596395 7.2085577 -235.19786 0 2986600 -235.19791 -235.19791 -0.51775535 -0.49133702 -0.6311647 -0.43076435 -235.19791 0 2986700 -235.19792 -235.19792 0.47936245 -0.63352053 1.0621707 1.0094372 -235.19792 0 2986800 -235.19792 -235.19792 -0.011324305 -0.036825188 -0.0068859931 0.0097382667 -235.19792 0 2986900 -235.19792 -235.19792 -0.1091651 0.069901453 -0.096932057 -0.30046468 -235.19792 0 2987000 -235.19792 -235.19792 -0.034534414 0.013124455 -0.073632447 -0.04309525 -235.19792 0 2987100 -235.19792 -235.19792 0.021071885 1.2426535e-06 0.010271439 0.052942974 -235.19792 0 2987200 -235.19792 -235.19792 0.01251335 -0.00013791888 0.0097827661 0.027895202 -235.19792 0 2987300 -235.19792 -235.19792 0.0148733 -7.5678855e-05 0.019541224 0.025154355 -235.19792 0 2987400 -235.19792 -235.19792 -0.0037920837 -0.030847339 0.0022093922 0.017261696 -235.19792 0 2987500 -235.19792 -235.19792 -0.000184384 0.0022000184 -0.00012664772 -0.0026265227 -235.19792 0 2987600 -235.19792 -235.19792 7.6805251e-06 1.3487627e-05 -6.2415305e-06 1.5795479e-05 -235.19792 0 2987700 -235.19792 -235.19792 -1.2329089e-05 -7.7674275e-06 -1.4784192e-05 -1.4435648e-05 -235.19792 0 2987718 -235.19792 -235.19792 8.1741093e-09 -5.0080924e-07 -5.2844917e-07 1.0537807e-06 -235.19792 0 Loop time of 1.04709 on 1 procs for 2119 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 = -235.196063413 -235.197922672 -235.197922672 Force two-norm initial, final = 1.03867 7.2414e-09 Force max component initial, final = 0.777801 2.26507e-09 Final line search alpha, max atom move = 0.5 1.13254e-09 Iterations, force evaluations = 2119 4237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49855 | 0.49855 | 0.49855 | 0.0 | 47.61 Neigh | 0.36708 | 0.36708 | 0.36708 | 0.0 | 35.06 Comm | 0.06658 | 0.06658 | 0.06658 | 0.0 | 6.36 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.04 Modify | 0.0018678 | 0.0018678 | 0.0018678 | 0.0 | 0.18 Other | | 0.1126 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 1768 Dangerous builds = 1678 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2987718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2987718 -235.19314 -235.19314 -275.05773 -207.3239 -241.60559 -376.24368 -235.19314 0 2987800 -235.19438 -235.19438 -9.6300039 -23.316422 -25.2253 19.65171 -235.19438 0 2987900 -235.1948 -235.1948 6.959201 12.385635 13.226768 -4.7348005 -235.1948 0 2988000 -235.19497 -235.19497 -12.087152 -10.607607 -10.49895 -15.154898 -235.19497 0 2988100 -235.19505 -235.19505 -4.3262339 -8.571975 -9.1748254 4.7680986 -235.19505 0 2988200 -235.1951 -235.1951 3.3144545 5.3420547 5.654427 -1.0531181 -235.1951 0 2988300 -235.19513 -235.19513 -6.1596269 -5.4406569 -5.3928938 -7.6453302 -235.19513 0 2988400 -235.19515 -235.19515 -2.0073582 -4.3373228 -4.6656347 2.980883 -235.19515 0 2988500 -235.19528 -235.19528 19.629577 21.098073 21.467697 16.322961 -235.19528 0 2988600 -235.19534 -235.19534 -0.75839445 -0.45760411 -0.35598328 -1.461596 -235.19534 0 2988700 -235.19534 -235.19534 -0.31498746 -0.28257312 -0.27704607 -0.3853432 -235.19534 0 2988800 -235.19534 -235.19534 -0.26774091 -0.41498856 -0.13690788 -0.25132628 -235.19534 0 2988900 -235.19534 -235.19534 -0.04210564 -0.046182521 -0.055160857 -0.024973543 -235.19534 0 2989000 -235.19534 -235.19534 -0.055584886 -0.013173978 -0.097573893 -0.056006788 -235.19534 0 2989100 -235.19534 -235.19534 -0.010152276 -0.023176914 -0.0061597911 -0.0011201221 -235.19534 0 2989200 -235.19534 -235.19534 -0.001075004 -0.00068371173 -0.001378276 -0.0011630243 -235.19534 0 2989246 -235.19534 -235.19534 -0.00031444813 -0.00052651995 0.00027957739 -0.00069640184 -235.19534 0 Loop time of 0.805595 on 1 procs for 1528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193139207 -235.195339397 -235.195339397 Force two-norm initial, final = 1.0631 2.03753e-06 Force max component initial, final = 0.808549 1.49645e-06 Final line search alpha, max atom move = 1 1.49645e-06 Iterations, force evaluations = 1528 3056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35577 | 0.35577 | 0.35577 | 0.0 | 44.16 Neigh | 0.31687 | 0.31687 | 0.31687 | 0.0 | 39.33 Comm | 0.05249 | 0.05249 | 0.05249 | 0.0 | 6.52 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.03 Modify | 0.0013235 | 0.0013235 | 0.0013235 | 0.0 | 0.16 Other | | 0.07888 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1585 Dangerous builds = 1538 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2989246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2989246 -235.19164 -235.19164 -260.3643 -180.8431 -229.84715 -370.40264 -235.19164 0 2989300 -235.19408 -235.19408 -1.9653131 9.9892439 -30.084896 14.199713 -235.19408 0 2989400 -235.19413 -235.19413 -1.2706139 -0.047656378 0.16066315 -3.9248486 -235.19413 0 2989500 -235.19414 -235.19414 2.6775935 1.7028316 1.5630713 4.7668775 -235.19414 0 2989600 -235.19416 -235.19416 -3.8530953 -15.087618 -17.195861 20.724193 -235.19416 0 2989700 -235.19427 -235.19427 -0.79732013 0.12478353 0.29120268 -2.8079466 -235.19427 0 2989800 -235.19428 -235.19428 -0.85939009 0.43299825 -2.3605563 -0.65061224 -235.19428 0 2989900 -235.19428 -235.19428 -0.00046787184 0.50702776 -0.84861982 0.34018844 -235.19428 0 2990000 -235.19428 -235.19428 0.016091514 0.0071619867 0.017754457 0.023358099 -235.19428 0 2990100 -235.19428 -235.19428 0.028126868 0.03692215 0.045976674 0.0014817804 -235.19428 0 2990189 -235.19428 -235.19428 -0.0049528504 -0.011098766 -0.0057065504 0.0019467648 -235.19428 0 Loop time of 0.439238 on 1 procs for 943 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 = -235.191640733 -235.194283642 -235.194283642 Force two-norm initial, final = 1.01801 3.25808e-05 Force max component initial, final = 0.795708 2.38311e-05 Final line search alpha, max atom move = 1 2.38311e-05 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22055 | 0.22055 | 0.22055 | 0.0 | 50.21 Neigh | 0.14238 | 0.14238 | 0.14238 | 0.0 | 32.42 Comm | 0.02716 | 0.02716 | 0.02716 | 0.0 | 6.18 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.03 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.19 Other | | 0.04816 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 704 Dangerous builds = 611 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2990189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2990189 -235.19754 -235.19754 -283.53616 -175.33354 -224.754 -450.52093 -235.19754 0 2990200 -235.20023 -235.20023 149.4498 77.374742 57.957565 313.0171 -235.20023 0 2990300 -235.20355 -235.20355 -4.9353559 -10.154411 -11.353147 6.70149 -235.20355 0 2990400 -235.20364 -235.20364 4.733129 7.5966505 8.3169275 -1.7141909 -235.20364 0 2990500 -235.20372 -235.20372 -9.7181063 -8.6007913 -8.5050397 -12.048488 -235.20372 0 2990600 -235.20378 -235.20378 -3.6527264 -7.2448578 -8.0654004 4.3520791 -235.20378 0 2990700 -235.20383 -235.20383 3.3969632 5.4221642 5.9222752 -1.1535497 -235.20383 0 2990800 -235.20387 -235.20387 -7.2318728 -6.4159222 -6.3496879 -8.9300083 -235.20387 0 2990900 -235.2039 -235.2039 -4.1495064 -6.1446545 -6.627751 0.32388644 -235.2039 0 2991000 -235.20396 -235.20396 -3.1919608 -1.2556489 -0.88899432 -7.4312393 -235.20396 0 2991100 -235.20399 -235.20399 3.8268446 2.3993488 2.1604589 6.9207262 -235.20399 0 2991200 -235.204 -235.204 -5.2819803 -6.3474745 -6.6534082 -2.8450582 -235.204 0 2991300 -235.20404 -235.20404 4.4457248 2.8590539 2.5958484 7.8822721 -235.20404 0 2991400 -235.20431 -235.20431 -2.4779306 -0.90478153 -5.8801941 -0.64881615 -235.20431 0 2991500 -235.20434 -235.20434 0.054352094 -0.052042839 0.03280211 0.18229701 -235.20434 0 2991600 -235.20434 -235.20434 -0.055940316 0.032834333 -0.067318071 -0.13333721 -235.20434 0 2991700 -235.20434 -235.20434 0.035971215 0.0466046 0.042194194 0.019114852 -235.20434 0 2991800 -235.20434 -235.20434 0.011982404 -0.00049478577 0.019856996 0.016585002 -235.20434 0 2991900 -235.20434 -235.20434 0.073697153 0.10620555 0.12535544 -0.010469527 -235.20434 0 2992000 -235.20434 -235.20434 0.0047158575 0.016800505 0.0072191014 -0.0098720338 -235.20434 0 2992100 -235.20434 -235.20434 0.00054826988 0.0061798822 -0.012030001 0.0074949281 -235.20434 0 2992200 -235.20434 -235.20434 0.026666317 0.046226333 -0.060703192 0.094475811 -235.20434 0 2992300 -235.20435 -235.20435 2.530223 2.9344323 2.8912561 1.7649807 -235.20435 0 2992400 -235.20435 -235.20435 -2.1258504 -1.896216 -2.2575547 -2.2237806 -235.20435 0 2992500 -235.20439 -235.20439 -0.12975631 0.73241407 0.56287697 -1.68456 -235.20439 0 2992600 -235.20478 -235.20478 -2.8567565 -1.0814201 -0.63433951 -6.8545098 -235.20478 0 2992700 -235.20479 -235.20479 3.3336273 2.0111914 1.7006341 6.2890566 -235.20479 0 2992800 -235.20481 -235.20481 -4.5862984 -5.5013883 -5.8099491 -2.4475579 -235.20481 0 2992900 -235.20482 -235.20482 -1.955782 -0.55318274 -0.20385861 -5.1103048 -235.20482 0 2993000 -235.20484 -235.20484 2.9066774 1.7175476 1.4469385 5.5555462 -235.20484 0 2993100 -235.20485 -235.20485 -4.1378817 -4.9844982 -5.2593388 -2.1698082 -235.20485 0 2993200 -235.20486 -235.20486 -1.7647987 -0.43487459 -0.11619262 -4.743329 -235.20486 0 2993300 -235.20487 -235.20487 2.8355643 1.6756805 1.4223652 5.4086472 -235.20487 0 2993400 -235.20488 -235.20488 -4.002863 -4.8338741 -5.094654 -2.0800609 -235.20488 0 2993500 -235.20489 -235.20489 -1.6945548 -0.38824162 -0.081995306 -4.6134276 -235.20489 0 2993600 -235.2049 -235.2049 2.8376967 1.7027221 1.4568862 5.3534819 -235.2049 0 2993700 -235.20492 -235.20492 -3.8833657 -4.7098913 -4.9683747 -1.9718309 -235.20492 0 2993800 -235.20493 -235.20493 -1.6324767 -0.3479725 -0.044343208 -4.5051144 -235.20493 0 2993900 -235.20494 -235.20494 2.8521158 1.7462696 1.5046586 5.3054193 -235.20494 0 2994000 -235.20495 -235.20495 -3.7537635 -4.574298 -4.8320528 -1.8549397 -235.20495 0 2994100 -235.20496 -235.20496 -1.561884 -0.30346361 -0.0015056317 -4.3806827 -235.20496 0 2994200 -235.20497 -235.20497 2.8688641 1.7998725 1.5641302 5.2425895 -235.20497 0 2994300 -235.20498 -235.20498 -3.5890954 -4.4010061 -4.6570062 -1.709274 -235.20498 0 2994400 -235.20499 -235.20499 -1.472283 -0.24744944 0.052102873 -4.2215023 -235.20499 0 2994500 -235.205 -235.205 2.850721 1.8211317 1.5913013 5.1397301 -235.205 0 2994600 -235.20501 -235.20501 -3.3800395 -4.1721816 -4.4227365 -1.5452005 -235.20501 0 2994700 -235.20502 -235.20502 -1.3500912 -0.14943919 0.14984204 -4.0506766 -235.20502 0 2994800 -235.20503 -235.20503 2.7300004 1.7299844 1.502802 4.9572149 -235.20503 0 2994900 -235.20504 -235.20504 -3.1181034 -3.8823209 -4.1243678 -1.3476216 -235.20504 0 2995000 -235.20504 -235.20504 -1.2041043 -0.022908124 0.27753299 -3.8669378 -235.20504 0 2995100 -235.20505 -235.20505 2.6261815 1.6546371 1.4300561 4.7938512 -235.20505 0 2995190 -235.20506 -235.20506 2.5774935 1.6143386 1.390341 4.7278009 -235.20506 0 Loop time of 3.01511 on 1 procs for 5001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.197539417 -235.205059494 -235.205059569 Force two-norm initial, final = 1.15316 0.0123741 Force max component initial, final = 0.967446 0.0101503 Final line search alpha, max atom move = 1 0.0101503 Iterations, force evaluations = 5001 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2184 | 1.2184 | 1.2184 | 0.0 | 40.41 Neigh | 1.3164 | 1.3164 | 1.3164 | 0.0 | 43.66 Comm | 0.20151 | 0.20151 | 0.20151 | 0.0 | 6.68 Output | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.03 Modify | 0.0043557 | 0.0043557 | 0.0043557 | 0.0 | 0.14 Other | | 0.2736 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5864 Ave neighs/atom = 50.5517 Neighbor list builds = 6526 Dangerous builds = 5844 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2995190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2995190 -235.23002 -235.23002 -285.78488 -151.60818 -214.26926 -491.47719 -235.23002 0 2995200 -235.23175 -235.23175 -50.632619 -78.069812 -83.722228 9.8941826 -235.23175 0 2995300 -235.2358 -235.2358 27.203249 39.953405 46.912716 -5.2563746 -235.2358 0 2995400 -235.23735 -235.23735 -37.277666 -33.34925 -32.098938 -46.38481 -235.23735 0 2995500 -235.23802 -235.23802 -11.761101 -21.753775 -26.857564 13.328035 -235.23802 0 2995600 -235.23842 -235.23842 8.8285152 13.025329 15.295136 -1.8349199 -235.23842 0 2995700 -235.23865 -235.23865 -16.74364 -15.073344 -14.522671 -20.634906 -235.23865 0 2995800 -235.23882 -235.23882 -7.0906867 -12.874165 -15.849051 7.4511561 -235.23882 0 2995900 -235.23898 -235.23898 7.1425736 8.2576834 8.9437747 4.2262626 -235.23898 0 2996000 -235.23911 -235.23911 -12.746043 -11.507164 -11.106516 -15.62445 -235.23911 0 2996100 -235.23921 -235.23921 -5.9099525 -10.590525 -13.042489 5.9031558 -235.23921 0 2996200 -235.23931 -235.23931 5.3174789 7.6897793 8.9752531 -0.71259558 -235.23931 0 2996300 -235.23944 -235.23944 -11.12204 -10.115448 -9.8081385 -13.442533 -235.23944 0 2996400 -235.23952 -235.23952 -5.2487047 -9.3796068 -11.523694 5.1571872 -235.23952 0 2996500 -235.23959 -235.23959 4.7344526 6.8600172 7.994171 -0.65083044 -235.23959 0 2996600 -235.23967 -235.23967 -12.374187 -11.657954 -11.532676 -13.93193 -235.23967 0 2996700 -235.23975 -235.23975 -4.8509445 -8.6775168 -10.639715 4.7643979 -235.23975 0 2996800 -235.23981 -235.23981 4.3879252 6.3749774 7.420094 -0.63129571 -235.23981 0 2996900 -235.23987 -235.23987 -9.5475828 -8.6294561 -8.3471189 -11.666173 -235.23987 0 2997000 -235.23996 -235.23996 -9.9877169 -11.895594 -12.990353 -5.077204 -235.23996 0 2997100 -235.24002 -235.24002 -4.4849997 -1.9584596 -0.81642195 -10.680117 -235.24002 0 2997200 -235.24008 -235.24008 5.6407351 3.1153691 1.9960392 11.810797 -235.24008 0 2997300 -235.24013 -235.24013 -9.5203972 -11.339846 -12.372173 -4.8491727 -235.24013 0 2997400 -235.24018 -235.24018 -4.3141138 -1.8788921 -0.79142868 -10.27202 -235.24018 0 2997500 -235.24023 -235.24023 5.4106363 2.9927224 1.9343861 11.3048 -235.24023 0 2997600 -235.24028 -235.24028 -9.1255392 -10.871219 -11.850438 -4.6549602 -235.24028 0 2997700 -235.24033 -235.24033 -4.1557543 -1.8074704 -0.77147872 -9.8883138 -235.24033 0 2997800 -235.24038 -235.24038 5.1942964 2.8719711 1.8692777 10.84164 -235.24038 0 2997900 -235.24042 -235.24042 -8.7672963 -10.446099 -11.377098 -4.4786925 -235.24042 0 2998000 -235.24047 -235.24047 -4.0094934 -1.7412403 -0.75243908 -9.5348009 -235.24047 0 2998100 -235.24051 -235.24051 4.997072 2.7631948 1.8109716 10.417049 -235.24051 0 2998200 -235.24055 -235.24055 -8.4304304 -10.046399 -10.932718 -4.312175 -235.24055 0 2998300 -235.24059 -235.24059 -3.8738283 -1.6806964 -0.73569544 -9.205093 -235.24059 0 2998400 -235.24063 -235.24063 4.8126276 2.6710482 1.7702285 9.9966063 -235.24063 0 2998500 -235.24067 -235.24067 -8.0809285 -9.631801 -10.47393 -4.1370543 -235.24067 0 2998600 -235.24071 -235.24071 -3.723708 -1.6135229 -0.71393585 -8.8436653 -235.24071 0 2998700 -235.24075 -235.24075 4.6117012 2.5585707 1.7053771 9.5711556 -235.24075 0 2998800 -235.24078 -235.24078 -7.7361016 -9.222391 -10.021926 -3.9639877 -235.24078 0 2998900 -235.24082 -235.24082 -3.5736043 -1.5467374 -0.69142599 -8.4826494 -235.24082 0 2999000 -235.24085 -235.24085 4.4125838 2.4474083 1.6410601 9.149283 -235.24085 0 2999100 -235.24089 -235.24089 -7.3938859 -8.8162471 -9.5738928 -3.7915178 -235.24089 0 2999200 -235.24092 -235.24092 -3.420049 -1.478664 -0.66641449 -8.1150685 -235.24092 0 2999300 -235.24095 -235.24095 4.2099203 2.3375731 1.5755166 8.7166712 -235.24095 0 2999400 -235.24098 -235.24098 -7.0263629 -8.3798562 -9.0948715 -3.6043611 -235.24098 0 2999500 -235.24101 -235.24101 -3.2510176 -1.4045919 -0.63837221 -7.7100888 -235.24101 0 2999600 -235.24103 -235.24103 3.9871358 2.2164254 1.5012572 8.2437247 -235.24103 0 2999700 -235.24106 -235.24106 -6.6231941 -7.899979 -8.5693218 -3.4002815 -235.24106 0 2999800 -235.24108 -235.24108 -3.0990586 -1.3367064 -0.61061702 -7.3498524 -235.24108 0 2999900 -235.24111 -235.24111 3.8443148 2.2410994 1.6017775 7.6900675 -235.24111 0 3000000 -235.24113 -235.24113 -6.1074969 -7.2615298 -7.8646767 -3.1962842 -235.24113 0 3000100 -235.24115 -235.24115 -2.9703879 -1.2688813 -0.57199068 -7.0702916 -235.24115 0 3000190 -235.24117 -235.24117 -2.92915 -1.2469483 -0.55881247 -6.9816891 -235.24117 0 Loop time of 3.41436 on 1 procs for 5000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.230024868 -235.241173312 -235.241173427 Force two-norm initial, final = 1.20826 0.0177042 Force max component initial, final = 1.0549 0.0149951 Final line search alpha, max atom move = 0.370373 0.00555378 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2339 | 1.2339 | 1.2339 | 0.0 | 36.14 Neigh | 1.6537 | 1.6537 | 1.6537 | 0.0 | 48.43 Comm | 0.24001 | 0.24001 | 0.24001 | 0.0 | 7.03 Output | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.03 Modify | 0.0044332 | 0.0044332 | 0.0044332 | 0.0 | 0.13 Other | | 0.2814 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 8332 Dangerous builds = 7498 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3000190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3000190 -235.28965 -235.28965 -237.99038 -88.966436 -162.6032 -462.40149 -235.28965 0 3000200 -235.29162 -235.29162 68.321693 42.298843 28.861965 133.80427 -235.29162 0 3000300 -235.29509 -235.29509 -55.6099 -65.08541 -73.575748 -28.168543 -235.29509 0 3000400 -235.29624 -235.29624 -16.236562 -8.137204 -2.3785881 -38.193894 -235.29624 0 3000500 -235.29675 -235.29675 15.433001 9.3575719 5.1071599 31.834273 -235.29675 0 3000600 -235.29707 -235.29707 -20.191738 -23.580709 -26.786125 -10.20838 -235.29707 0 3000700 -235.29727 -235.29727 -7.633562 -3.7956955 -0.9255815 -18.179409 -235.29727 0 3000800 -235.29742 -235.29742 8.8628877 5.2548575 2.6468582 18.686947 -235.29742 0 3000900 -235.29797 -235.29797 -5.1965624 -13.90661 -7.2070624 5.5239846 -235.29797 0 3001000 -235.29802 -235.29802 3.3916236 4.6303653 5.7063043 -0.16179894 -235.29802 0 3001100 -235.29805 -235.29805 -6.7581596 -6.1800562 -5.8923055 -8.2021172 -235.29805 0 3001200 -235.29808 -235.29808 -3.363336 -5.6204061 -7.5234147 3.0538127 -235.29808 0 3001300 -235.29811 -235.29811 2.8001138 3.841088 4.7489116 -0.18965812 -235.29811 0 3001400 -235.29813 -235.29813 -5.7516299 -5.2337827 -4.9649487 -7.0561583 -235.29813 0 3001500 -235.29816 -235.29816 -2.7102252 -4.6405149 -6.2617403 2.7715796 -235.29816 0 3001600 -235.29818 -235.29818 2.5653821 3.5553725 4.4181708 -0.27739711 -235.29818 0 3001700 -235.2982 -235.2982 -5.1875281 -4.6899157 -4.4211341 -6.4515345 -235.2982 0 3001800 -235.29822 -235.29822 -2.340039 -4.0728309 -5.5255015 2.5782155 -235.29822 0 3001900 -235.29823 -235.29823 2.4176977 3.3702337 4.1998979 -0.31703852 -235.29823 0 3002000 -235.29825 -235.29825 -4.7831248 -4.2981246 -4.0282326 -6.0230171 -235.29825 0 3002100 -235.29827 -235.29827 -2.0754144 -3.6583918 -4.9839415 2.4160901 -235.29827 0 3002200 -235.29828 -235.29828 2.2982104 3.217374 4.0171257 -0.33986839 -235.29828 0 3002300 -235.2983 -235.2983 -4.4536735 -3.9813556 -3.7130036 -5.6666614 -235.2983 0 3002400 -235.29831 -235.29831 -1.9092364 -3.3792308 -4.6094711 2.2609928 -235.29831 0 3002500 -235.29833 -235.29833 2.2628257 3.1249594 3.8779706 -0.21445273 -235.29833 0 3002600 -235.29834 -235.29834 -4.1786932 -3.7199142 -3.4551692 -5.3609963 -235.29834 0 3002700 -235.29836 -235.29836 -1.8543525 -3.2543748 -4.4271596 2.1184767 -235.29836 0 3002800 -235.29837 -235.29837 2.2637843 3.058298 3.7568506 -0.02379571 -235.29837 0 3002900 -235.29838 -235.29838 -3.9213271 -3.4762057 -3.2158996 -5.071876 -235.29838 0 3003000 -235.29839 -235.29839 -1.7950729 -3.1315811 -4.2519969 1.9983592 -235.29839 0 3003100 -235.2984 -235.2984 2.2594787 2.9927657 3.6418369 0.14383348 -235.2984 0 3003200 -235.29842 -235.29842 -3.6803216 -3.2485466 -2.9927084 -4.79971 -235.29842 0 3003300 -235.29843 -235.29843 -1.7090468 -2.9869546 -4.058299 1.9181133 -235.29843 0 3003400 -235.29844 -235.29844 2.2956284 2.9740114 3.5796707 0.33320293 -235.29844 0 3003500 -235.29845 -235.29845 -3.3870216 -2.9633604 -2.7065442 -4.4911601 -235.29845 0 3003600 -235.29846 -235.29846 -1.5746812 -2.797311 -3.82088 1.8941473 -235.29846 0 3003700 -235.29847 -235.29847 2.3483859 2.9763895 3.5426895 0.52607877 -235.29847 0 3003800 -235.29847 -235.29847 -3.157725 -2.7339675 -2.4712953 -4.2679124 -235.29847 0 3003900 -235.29848 -235.29848 -1.5035065 -2.6667329 -3.6409034 1.7971167 -235.29848 0 3004000 -235.29849 -235.29849 2.4490704 3.0296374 3.5602349 0.75733874 -235.29849 0 3004100 -235.2985 -235.2985 -3.0082442 -2.5701983 -2.292156 -4.1623782 -235.2985 0 3004200 -235.29851 -235.29851 -1.460959 -2.5644411 -3.4893563 1.6709205 -235.29851 0 3004300 -235.29852 -235.29852 2.5586471 3.0898206 3.5830633 1.0030575 -235.29852 0 3004400 -235.29852 -235.29852 -2.8833701 -2.4237934 -2.1253047 -4.1010122 -235.29852 0 3004500 -235.29853 -235.29853 -1.4254051 -2.4698489 -3.346364 1.5399976 -235.29853 0 3004600 -235.29854 -235.29854 2.6850938 3.1616625 3.613979 1.2796401 -235.29854 0 3004700 -235.29855 -235.29855 -2.784201 -2.2961221 -1.9720691 -4.0844119 -235.29855 0 3004800 -235.29867 -235.29867 -13.615586 -15.9801 -18.651631 -6.2150264 -235.29867 0 3004900 -235.29877 -235.29877 0.57007798 0.57479093 0.5790483 0.55639471 -235.29877 0 3005000 -235.29878 -235.29878 -0.86751469 -1.4163416 -0.18291678 -1.0032857 -235.29878 0 3005100 -235.29878 -235.29878 0.77829289 0.51210431 0.86528591 0.95748845 -235.29878 0 3005190 -235.29878 -235.29878 -0.024874189 -0.053324313 -0.014977525 -0.0063207275 -235.29878 0 Loop time of 3.25619 on 1 procs for 5000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.289650878 -235.29878229 -235.29878229 Force two-norm initial, final = 1.08266 0.000151738 Force max component initial, final = 0.991694 0.000114259 Final line search alpha, max atom move = 1 0.000114259 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2256 | 1.2256 | 1.2256 | 0.0 | 37.64 Neigh | 1.522 | 1.522 | 1.522 | 0.0 | 46.74 Comm | 0.22635 | 0.22635 | 0.22635 | 0.0 | 6.95 Output | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.03 Modify | 0.004354 | 0.004354 | 0.004354 | 0.0 | 0.13 Other | | 0.277 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 7785 Dangerous builds = 6985 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3005190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3005190 -235.35186 -235.35186 -154.26696 -45.617562 -88.66242 -328.52091 -235.35186 0 3005200 -235.35257 -235.35257 24.750584 11.137456 1.855335 61.258963 -235.35257 0 3005300 -235.35424 -235.35424 -35.054469 -40.336356 -46.957504 -17.869548 -235.35424 0 3005400 -235.35465 -235.35465 -8.7239902 -4.8002774 -0.90436902 -20.467324 -235.35465 0 3005500 -235.3548 -235.3548 7.8531662 5.0046657 2.2499328 16.3049 -235.3548 0 3005600 -235.35488 -235.35488 -9.8801862 -11.346808 -13.283653 -5.0100967 -235.35488 0 3005700 -235.35493 -235.35493 -3.5555802 -1.9426243 -0.2784289 -8.4456876 -235.35493 0 3005800 -235.35496 -235.35496 4.1974532 2.6278742 1.0749201 8.8895652 -235.35496 0 3005900 -235.35499 -235.35499 4.4269838 3.9782599 3.658868 5.6438236 -235.35499 0 3006000 -235.35506 -235.35506 2.2870699 2.8521448 3.5638678 0.44519703 -235.35506 0 3006100 -235.35507 -235.35507 -3.0407665 -2.6514695 -2.3260077 -4.1448223 -235.35507 0 3006200 -235.35508 -235.35508 -1.4092443 -2.3763228 -3.4905626 1.6391524 -235.35508 0 3006300 -235.35515 -235.35515 -3.2441543 -4.4843349 -5.7522164 0.50408832 -235.35515 0 3006400 -235.3552 -235.3552 -6.6029799 -7.8184047 -4.2437806 -7.7467543 -235.3552 0 3006500 -235.35521 -235.35521 0.41036803 0.5110255 0.35421298 0.36586561 -235.35521 0 3006600 -235.35521 -235.35521 0.30952906 -0.1713223 -0.051164707 1.1510742 -235.35521 0 3006700 -235.35521 -235.35521 -0.10338042 -0.034654845 -0.58474237 0.30925595 -235.35521 0 3006800 -235.35521 -235.35521 0.0032924858 0.0014997152 0.0043666853 0.0040110571 -235.35521 0 3006900 -235.35521 -235.35521 0.0001417321 0.00021080974 7.1353908e-05 0.00014303265 -235.35521 0 3006966 -235.35521 -235.35521 -3.2825986e-05 -3.7122303e-05 -2.599601e-05 -3.5359644e-05 -235.35521 0 Loop time of 0.973125 on 1 procs for 1776 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 = -235.351858018 -235.35520941 -235.35520941 Force two-norm initial, final = 0.746542 1.23944e-07 Force max component initial, final = 0.704241 7.95254e-08 Final line search alpha, max atom move = 1 7.95254e-08 Iterations, force evaluations = 1776 3551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42114 | 0.42114 | 0.42114 | 0.0 | 43.28 Neigh | 0.38984 | 0.38984 | 0.38984 | 0.0 | 40.06 Comm | 0.064223 | 0.064223 | 0.064223 | 0.0 | 6.60 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.04 Modify | 0.0015292 | 0.0015292 | 0.0015292 | 0.0 | 0.16 Other | | 0.09603 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1916 Dangerous builds = 1696 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3006966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3006966 -235.3986 -235.3986 -138.01158 -80.560536 -60.05958 -273.41461 -235.3986 0 3007000 -235.39964 -235.39964 32.170595 21.189405 12.432847 62.889533 -235.39964 0 3007100 -235.40039 -235.40039 -24.475437 -28.255341 -32.658876 -12.512093 -235.40039 0 3007200 -235.40059 -235.40059 -6.5608094 -3.6046826 -0.8385692 -15.239176 -235.40059 0 3007300 -235.40068 -235.40068 6.1476878 3.8643923 1.7762616 12.80241 -235.40068 0 3007400 -235.40073 -235.40073 -8.0440108 -9.2726453 -10.760322 -4.0990646 -235.40073 0 3007500 -235.40076 -235.40076 -2.9535596 -1.6114661 -0.31687415 -6.9323385 -235.40076 0 3007600 -235.40079 -235.40079 3.6814039 2.4913542 1.3972442 7.1556133 -235.40079 0 3007700 -235.40088 -235.40088 13.701881 11.062401 8.7101324 21.33311 -235.40088 0 3007800 -235.40095 -235.40095 -2.2084107 -1.156305 0.040678693 -5.5096058 -235.40095 0 3007900 -235.40096 -235.40096 -1.6332259 0.43558006 -3.1174736 -2.2177843 -235.40096 0 3008000 -235.40096 -235.40096 1.1059608 1.5003791 0.92383139 0.89367198 -235.40096 0 3008100 -235.40096 -235.40096 -0.25135043 -0.18061396 -0.27376498 -0.29967233 -235.40096 0 3008200 -235.40096 -235.40096 -0.00076656737 0.0057561732 0.023143222 -0.031199098 -235.40096 0 3008300 -235.40096 -235.40096 0.00034416039 -0.0014538742 -0.0016118274 0.0040981829 -235.40096 0 3008400 -235.40096 -235.40096 -0.0003732465 -0.00094928421 0.00032365656 -0.00049411186 -235.40096 0 3008500 -235.40096 -235.40096 -5.6983446e-09 2.507662e-09 -3.3282093e-08 1.3679397e-08 -235.40096 0 3008563 -235.40096 -235.40096 -4.5626957e-09 5.2165841e-08 -6.5947585e-09 -5.925917e-08 -235.40096 0 Loop time of 0.786208 on 1 procs for 1597 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.39859662 -235.400961402 -235.400961402 Force two-norm initial, final = 0.632779 1.70266e-10 Force max component initial, final = 0.585953 1.27035e-10 Final line search alpha, max atom move = 1 1.27035e-10 Iterations, force evaluations = 1597 3193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37233 | 0.37233 | 0.37233 | 0.0 | 47.36 Neigh | 0.27736 | 0.27736 | 0.27736 | 0.0 | 35.28 Comm | 0.050153 | 0.050153 | 0.050153 | 0.0 | 6.38 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.04 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.17 Other | | 0.08472 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1340 Dangerous builds = 1184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3008563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3008563 -235.43282 -235.43282 -100.80388 -76.492933 -13.37393 -212.54478 -235.43282 0 3008600 -235.43358 -235.43358 17.690684 25.744264 31.405052 -4.0772641 -235.43358 0 3008700 -235.43428 -235.43428 -21.88829 -19.953962 -18.971596 -26.739313 -235.43428 0 3008800 -235.43448 -235.43448 -5.9547027 -10.398716 -13.852832 6.38744 -235.43448 0 3008900 -235.43456 -235.43456 3.5223354 5.0709774 6.3248684 -0.82883968 -235.43456 0 3009000 -235.4346 -235.4346 -6.370968 -5.8387822 -5.5302567 -7.7438651 -235.4346 0 3009100 -235.43462 -235.43462 -2.1748294 -3.9084154 -5.3076647 2.6915919 -235.43462 0 3009200 -235.43464 -235.43464 2.1875552 3.0886757 3.8411853 -0.36719545 -235.43464 0 3009300 -235.4347 -235.4347 -0.80728867 -2.7538825 -4.3334581 4.6654746 -235.4347 0 3009400 -235.43476 -235.43476 -1.0035554 -0.97358549 -0.94122962 -1.095851 -235.43476 0 3009500 -235.43476 -235.43476 2.5939294 4.4849009 2.6742729 0.62261446 -235.43476 0 3009600 -235.43476 -235.43476 -0.0091409714 0.0033100197 -0.03451488 0.0037819457 -235.43476 0 3009700 -235.43476 -235.43476 0.010145419 0.0088382501 0.010800137 0.01079787 -235.43476 0 3009705 -235.43476 -235.43476 -0.024594567 -0.02285362 -0.024054894 -0.026875188 -235.43476 0 Loop time of 0.618087 on 1 procs for 1142 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 = -235.432816908 -235.434764135 -235.434764135 Force two-norm initial, final = 0.493286 0.00010049 Force max component initial, final = 0.455393 5.76014e-05 Final line search alpha, max atom move = 1 5.76014e-05 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26437 | 0.26437 | 0.26437 | 0.0 | 42.77 Neigh | 0.25343 | 0.25343 | 0.25343 | 0.0 | 41.00 Comm | 0.040715 | 0.040715 | 0.040715 | 0.0 | 6.59 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.16 Other | | 0.05838 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5854 Ave neighs/atom = 50.4655 Neighbor list builds = 1324 Dangerous builds = 1175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3009705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3009705 -235.45591 -235.45591 -70.15597 -57.369985 14.105576 -167.2035 -235.45591 0 3009800 -235.45758 -235.45758 4.975827 3.0760605 2.0591426 9.7922781 -235.45758 0 3009900 -235.45761 -235.45761 -6.4546178 -7.6245036 -8.3178418 -3.421508 -235.45761 0 3010000 -235.45763 -235.45763 -2.8690843 -1.3614109 -0.54060171 -6.7052404 -235.45763 0 3010100 -235.45773 -235.45773 -0.97947727 -3.8679104 -5.1786571 6.1081357 -235.45773 0 3010200 -235.45776 -235.45776 -0.095435895 -0.042430917 0.1525036 -0.39638037 -235.45776 0 3010300 -235.45776 -235.45776 -0.13120903 -0.13950387 -0.22140804 -0.03271518 -235.45776 0 3010400 -235.45776 -235.45776 0.024577965 0.016986556 0.029418534 0.027328805 -235.45776 0 3010500 -235.45776 -235.45776 0.001119168 0.0014338144 0.0021602589 -0.00023656916 -235.45776 0 3010600 -235.45776 -235.45776 0.00014218742 0.00019446259 0.00023697212 -4.8724656e-06 -235.45776 0 3010700 -235.45776 -235.45776 2.0662084e-07 -1.0459015e-06 1.8784153e-06 -2.1265137e-07 -235.45776 0 3010800 -235.45776 -235.45776 -1.2473497e-07 -1.508745e-07 -1.2745232e-07 -9.5878085e-08 -235.45776 0 3010815 -235.45776 -235.45776 -4.8723456e-10 1.6596634e-09 -2.1012572e-09 -1.0201099e-09 -235.45776 0 Loop time of 0.466053 on 1 procs for 1110 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.455912594 -235.457763427 -235.457763427 Force two-norm initial, final = 0.388733 1.86565e-11 Force max component initial, final = 0.358182 4.49886e-12 Final line search alpha, max atom move = 1 4.49886e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25134 | 0.25134 | 0.25134 | 0.0 | 53.93 Neigh | 0.12911 | 0.12911 | 0.12911 | 0.0 | 27.70 Comm | 0.028342 | 0.028342 | 0.028342 | 0.0 | 6.08 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.04 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.20 Other | | 0.05614 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 658 Dangerous builds = 582 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3010815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3010815 -235.47021 -235.47021 -45.927046 -39.829872 25.840373 -123.79164 -235.47021 0 3010900 -235.4715 -235.4715 -8.175249 -3.7948624 -2.5495143 -18.18137 -235.4715 0 3011000 -235.47159 -235.47159 6.5800498 4.3525589 3.652295 11.735296 -235.47159 0 3011100 -235.47164 -235.47164 -7.2151737 -8.6413268 -9.1142714 -3.889923 -235.47164 0 3011200 -235.47173 -235.47173 -2.4359478 -2.0069825 -1.8748265 -3.4260344 -235.47173 0 3011300 -235.47179 -235.47179 0.37415712 -1.6714655 2.4742986 0.31963825 -235.47179 0 3011400 -235.47179 -235.47179 -0.38195121 -0.63707467 -0.18475306 -0.3240259 -235.47179 0 3011500 -235.47179 -235.47179 -0.027102079 -0.028335323 -0.021289194 -0.031681719 -235.47179 0 3011600 -235.47179 -235.47179 -0.020793467 -0.06007212 0.015291744 -0.017600025 -235.47179 0 3011700 -235.47179 -235.47179 -0.010194899 -0.019593821 -0.0029912118 -0.0079996651 -235.47179 0 3011800 -235.47179 -235.47179 -0.0069718327 -0.0026451094 -0.01024707 -0.0080233188 -235.47179 0 3011900 -235.47179 -235.47179 -0.003468503 -0.0034731055 -0.0072022653 0.00026986189 -235.47179 0 3012000 -235.47179 -235.47179 0.00050965519 0.00035932984 0.00043903411 0.00073060163 -235.47179 0 3012100 -235.47179 -235.47179 -5.5638816e-06 -3.4944755e-06 -3.3338743e-06 -9.863295e-06 -235.47179 0 3012200 -235.47179 -235.47179 1.6116973e-07 9.1728415e-08 1.1912763e-08 3.79868e-07 -235.47179 0 3012224 -235.47179 -235.47179 5.6198206e-09 1.1525993e-08 1.6479239e-09 3.6855451e-09 -235.47179 0 Loop time of 0.558058 on 1 procs for 1409 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 = -235.47020668 -235.471788399 -235.471788399 Force two-norm initial, final = 0.292272 1.75826e-10 Force max component initial, final = 0.265151 4.55246e-11 Final line search alpha, max atom move = 0.5 2.27623e-11 Iterations, force evaluations = 1409 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31811 | 0.31811 | 0.31811 | 0.0 | 57.00 Neigh | 0.1349 | 0.1349 | 0.1349 | 0.0 | 24.17 Comm | 0.03299 | 0.03299 | 0.03299 | 0.0 | 5.91 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.05 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.22 Other | | 0.07056 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 693 Dangerous builds = 628 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3012224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3012224 -235.47662 -235.47662 -15.614028 -25.945886 31.187685 -52.083883 -235.47662 0 3012300 -235.47683 -235.47683 -4.1257193 -10.533839 -10.794699 8.9513798 -235.47683 0 3012400 -235.47693 -235.47693 1.8516738 4.1621323 4.2574353 -2.864546 -235.47693 0 3012500 -235.47697 -235.47697 -8.7787522 -8.2707227 -8.2409432 -9.8245906 -235.47697 0 3012600 -235.47701 -235.47701 -0.086265578 -0.2230689 -0.33948352 0.30375568 -235.47701 0 3012700 -235.47701 -235.47701 -0.044197635 -0.024295785 -0.050434085 -0.057863036 -235.47701 0 3012800 -235.47701 -235.47701 0.0046704805 0.0026390791 0.0064788944 0.004893468 -235.47701 0 3012900 -235.47701 -235.47701 0.035971731 0.013425913 0.058789161 0.035700119 -235.47701 0 3012986 -235.47701 -235.47701 0.0022219357 -0.000499672 0.0042874361 0.002878043 -235.47701 0 Loop time of 0.351032 on 1 procs for 762 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 = -235.476615782 -235.47701073 -235.47701073 Force two-norm initial, final = 0.145225 1.3105e-05 Force max component initial, final = 0.111546 9.17873e-06 Final line search alpha, max atom move = 1 9.17873e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17612 | 0.17612 | 0.17612 | 0.0 | 50.17 Neigh | 0.11276 | 0.11276 | 0.11276 | 0.0 | 32.12 Comm | 0.021987 | 0.021987 | 0.021987 | 0.0 | 6.26 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.19 Other | | 0.03939 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 586 Dangerous builds = 556 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3012986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3012986 -235.47461 -235.47461 22.604821 -8.4685069 32.469351 43.81362 -235.47461 0 3013000 -235.47474 -235.47474 2.2248711 2.8855618 0.53628263 3.2527689 -235.47474 0 3013100 -235.47476 -235.47476 -2.9953499 -3.7547406 -3.656704 -1.5746051 -235.47476 0 3013200 -235.47476 -235.47476 -0.2258258 2.5589151 2.187875 -5.4242674 -235.47476 0 3013300 -235.47479 -235.47479 0.080713194 -0.23256342 0.12840618 0.34629683 -235.47479 0 3013400 -235.47479 -235.47479 0.0052645577 0.010716946 0.00073193004 0.0043447973 -235.47479 0 3013489 -235.47479 -235.47479 0.0012772152 -0.0021214719 0.0033625904 0.002590527 -235.47479 0 Loop time of 0.233753 on 1 procs for 503 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.474612073 -235.474788149 -235.474788149 Force two-norm initial, final = 0.120035 1.02224e-05 Force max component initial, final = 0.0938285 7.20088e-06 Final line search alpha, max atom move = 1 7.20088e-06 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1158 | 0.1158 | 0.1158 | 0.0 | 49.54 Neigh | 0.075883 | 0.075883 | 0.075883 | 0.0 | 32.46 Comm | 0.01471 | 0.01471 | 0.01471 | 0.0 | 6.29 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.04 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.19 Other | | 0.02684 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5800 ave 5800 max 5800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5800 Ave neighs/atom = 50 Neighbor list builds = 378 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3013489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3013489 -235.46876 -235.46876 20.282448 -18.720858 15.482615 64.085588 -235.46876 0 3013500 -235.46895 -235.46895 -31.790564 -42.866671 -32.603344 -19.901678 -235.46895 0 3013600 -235.46911 -235.46911 -5.6889566 -1.7096895 -2.5300572 -12.827123 -235.46911 0 3013700 -235.46916 -235.46916 4.2708159 2.185765 2.5844482 8.0422346 -235.46916 0 3013800 -235.46918 -235.46918 -4.3451396 -5.3234501 -5.1378918 -2.574077 -235.46918 0 3013900 -235.46922 -235.46922 -0.41815767 -0.39892904 -0.4057817 -0.44976228 -235.46922 0 3014000 -235.46923 -235.46923 0.60950973 1.3679212 -0.6291837 1.0897917 -235.46923 0 3014100 -235.46923 -235.46923 -0.0069236808 0.0021466099 -0.0076420677 -0.015275585 -235.46923 0 3014200 -235.46923 -235.46923 0.011617868 0.012596587 0.011807533 0.010449485 -235.46923 0 3014263 -235.46923 -235.46923 -0.00045498382 -0.00015393199 0.0010311596 -0.0022421791 -235.46923 0 Loop time of 0.365006 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.468756905 -235.469225492 -235.469225492 Force two-norm initial, final = 0.152089 5.3874e-06 Force max component initial, final = 0.137252 4.80099e-06 Final line search alpha, max atom move = 1 4.80099e-06 Iterations, force evaluations = 774 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16661 | 0.16661 | 0.16661 | 0.0 | 45.65 Neigh | 0.13555 | 0.13555 | 0.13555 | 0.0 | 37.14 Comm | 0.024077 | 0.024077 | 0.024077 | 0.0 | 6.60 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.04 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.16 Other | | 0.03805 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 668 Dangerous builds = 593 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3014263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3014263 -235.45918 -235.45918 -23.467113 -69.579103 -6.5764281 5.7541927 -235.45918 0 3014300 -235.45928 -235.45928 -0.10958821 -0.60365955 0.1507672 0.12412771 -235.45928 0 3014400 -235.45928 -235.45928 -0.014916797 -0.0193521 0.011747898 -0.037146189 -235.45928 0 3014500 -235.45928 -235.45928 0.012415515 0.0019551969 0.014697057 0.020594292 -235.45928 0 3014600 -235.45928 -235.45928 -0.0023771477 -0.003927246 0.0025380422 -0.0057422394 -235.45928 0 3014700 -235.45928 -235.45928 2.5741041e-06 -1.4963346e-05 1.157551e-05 1.1110148e-05 -235.45928 0 3014795 -235.45928 -235.45928 -7.9253452e-08 5.0787991e-08 -1.8126292e-07 -1.0728543e-07 -235.45928 0 Loop time of 0.147626 on 1 procs for 532 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 = -235.459176731 -235.459277229 -235.459277229 Force two-norm initial, final = 0.151427 5.05407e-10 Force max component initial, final = 0.149025 3.88152e-10 Final line search alpha, max atom move = 1 3.88152e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10891 | 0.10891 | 0.10891 | 0.0 | 73.78 Neigh | 0.0057387 | 0.0057387 | 0.0057387 | 0.0 | 3.89 Comm | 0.0076966 | 0.0076966 | 0.0076966 | 0.0 | 5.21 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.05 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.30 Other | | 0.02476 | | | 16.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 33 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3014795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3014795 -235.46486 -235.46486 -38.258791 -8.8170341 -24.219248 -81.740091 -235.46486 0 3014800 -235.46491 -235.46491 -29.795213 -22.560898 -24.819393 -42.005347 -235.46491 0 3014900 -235.46515 -235.46515 -5.0288079 -11.929676 -10.056928 6.90018 -235.46515 0 3015000 -235.46523 -235.46523 2.8109377 5.4141069 4.7051761 -1.68647 -235.46523 0 3015100 -235.46526 -235.46526 -4.6398195 -3.8821287 -4.0766811 -5.9606487 -235.46526 0 3015200 -235.4653 -235.4653 1.0656885 3.9094267 2.252718 -2.9650792 -235.4653 0 3015300 -235.4653 -235.4653 -0.44898865 -0.60486191 -0.55758807 -0.18451598 -235.4653 0 3015400 -235.46531 -235.46531 0.82769432 0.84727997 1.0935388 0.54226418 -235.46531 0 3015500 -235.46531 -235.46531 -0.055243578 0.07114161 -0.12532952 -0.11154282 -235.46531 0 3015600 -235.46531 -235.46531 0.016373705 0.023276512 0.0081327364 0.017711866 -235.46531 0 3015700 -235.46531 -235.46531 0.010589037 0.013105761 0.0084949631 0.010166386 -235.46531 0 3015800 -235.46531 -235.46531 0.0037377953 -0.00045773468 0.0049855683 0.0066855524 -235.46531 0 3015900 -235.46531 -235.46531 -0.0024829946 -0.0021730528 -0.0025860943 -0.0026898368 -235.46531 0 3015944 -235.46531 -235.46531 -5.149088e-06 2.4765216e-05 -1.7201164e-05 -2.3011316e-05 -235.46531 0 Loop time of 0.455977 on 1 procs for 1149 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 = -235.464864441 -235.465305767 -235.465305767 Force two-norm initial, final = 0.188022 1.81536e-07 Force max component initial, final = 0.175061 5.30292e-08 Final line search alpha, max atom move = 0.5 2.65146e-08 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24312 | 0.24312 | 0.24312 | 0.0 | 53.32 Neigh | 0.12937 | 0.12937 | 0.12937 | 0.0 | 28.37 Comm | 0.028146 | 0.028146 | 0.028146 | 0.0 | 6.17 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.05 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.20 Other | | 0.05422 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 676 Dangerous builds = 604 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3015944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3015944 -235.44953 -235.44953 -60.637977 -122.74523 -21.868839 -37.299858 -235.44953 0 3016000 -235.44962 -235.44962 0.42461517 0.61248125 0.49499624 0.16636801 -235.44962 0 3016100 -235.44962 -235.44962 0.80761299 0.29970684 1.3967393 0.72639278 -235.44962 0 3016200 -235.44962 -235.44962 -0.040948988 -0.085898594 0.0070369923 -0.043985362 -235.44962 0 3016300 -235.44962 -235.44962 -0.051143898 -0.031889789 -0.038451162 -0.083090742 -235.44962 0 3016400 -235.44962 -235.44962 -0.0054388324 -0.0061943314 -0.0049393201 -0.0051828455 -235.44962 0 3016464 -235.44962 -235.44962 -4.3389388e-05 0.0001524569 -9.0042592e-05 -0.00019258247 -235.44962 0 Loop time of 0.141244 on 1 procs for 520 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 = -235.44952555 -235.449623371 -235.449623371 Force two-norm initial, final = 0.278877 1.4797e-06 Force max component initial, final = 0.262861 4.12317e-07 Final line search alpha, max atom move = 1 4.12317e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097979 | 0.097979 | 0.097979 | 0.0 | 69.37 Neigh | 0.013103 | 0.013103 | 0.013103 | 0.0 | 9.28 Comm | 0.0076337 | 0.0076337 | 0.0076337 | 0.0 | 5.40 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.06 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.26 Other | | 0.02207 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 72 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3016464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3016464 -235.42479 -235.42479 -86.088663 -158.69694 -38.037288 -61.531765 -235.42479 0 3016500 -235.42494 -235.42494 0.22570097 -0.32599862 0.64148548 0.36161604 -235.42494 0 3016600 -235.42495 -235.42495 -3.4219071 -4.0375852 -3.6962451 -2.531891 -235.42495 0 3016700 -235.42495 -235.42495 -0.046674539 0.054348138 -0.081102801 -0.11326895 -235.42495 0 3016800 -235.42495 -235.42495 -0.059210892 -0.04207599 -0.10869576 -0.026860921 -235.42495 0 3016900 -235.42495 -235.42495 -0.047246864 -0.081499835 -0.0080908254 -0.05214993 -235.42495 0 3017000 -235.42495 -235.42495 -0.015170829 0.0071769771 -0.039820825 -0.012868639 -235.42495 0 3017100 -235.42495 -235.42495 -0.0057194751 -0.0078037503 -0.0061691291 -0.003185546 -235.42495 0 3017200 -235.42495 -235.42495 0.0033029038 0.0031634127 0.0034609497 0.0032843491 -235.42495 0 3017300 -235.42495 -235.42495 -0.00011198719 -0.0014184715 -0.00074951658 0.0018320265 -235.42495 0 3017400 -235.42495 -235.42495 4.9292287e-05 6.7670799e-05 4.7131389e-05 3.3074675e-05 -235.42495 0 3017500 -235.42495 -235.42495 -7.9015746e-05 -3.2952183e-05 -5.5192894e-05 -0.00014890216 -235.42495 0 3017600 -235.42495 -235.42495 -3.9489534e-07 -2.8582089e-07 -4.7561478e-07 -4.2325036e-07 -235.42495 0 3017677 -235.42495 -235.42495 1.2131276e-09 -1.1531683e-08 -1.2689472e-08 2.7860538e-08 -235.42495 0 Loop time of 0.337537 on 1 procs for 1213 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.424792075 -235.424949791 -235.424949791 Force two-norm initial, final = 0.37361 1.52387e-10 Force max component initial, final = 0.339805 5.96377e-11 Final line search alpha, max atom move = 1 5.96377e-11 Iterations, force evaluations = 1213 2423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25215 | 0.25215 | 0.25215 | 0.0 | 74.70 Neigh | 0.0087388 | 0.0087388 | 0.0087388 | 0.0 | 2.59 Comm | 0.017478 | 0.017478 | 0.017478 | 0.0 | 5.18 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.06 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.29 Other | | 0.05798 | | | 17.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3017677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3017677 -235.39266 -235.39266 -79.526739 -147.93705 -48.691576 -41.951587 -235.39266 0 3017700 -235.39279 -235.39279 0.018557954 -1.5582877 0.1382008 1.4757608 -235.39279 0 3017800 -235.39282 -235.39282 0.29988544 0.4151469 0.33723642 0.147273 -235.39282 0 3017900 -235.39282 -235.39282 0.027632896 0.051170724 0.14809757 -0.11636961 -235.39282 0 3018000 -235.39282 -235.39282 -0.010398387 -0.0042974375 -0.021454634 -0.0054430883 -235.39282 0 3018100 -235.39282 -235.39282 4.0614549e-05 -0.0002786678 -0.00031492186 0.00071543331 -235.39282 0 3018200 -235.39282 -235.39282 2.318775e-05 9.252041e-05 -0.00013845929 0.00011550213 -235.39282 0 3018300 -235.39282 -235.39282 4.6748301e-06 8.1541786e-09 -1.2895968e-05 2.6912305e-05 -235.39282 0 3018400 -235.39282 -235.39282 -8.9218192e-07 -6.5078636e-07 -5.1729586e-07 -1.5084635e-06 -235.39282 0 3018478 -235.39282 -235.39282 -2.8748555e-09 2.2937755e-08 -1.1646454e-08 -1.9915867e-08 -235.39282 0 Loop time of 0.220967 on 1 procs for 801 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.392655205 -235.392816596 -235.392816596 Force two-norm initial, final = 0.345911 8.40226e-11 Force max component initial, final = 0.316708 4.91245e-11 Final line search alpha, max atom move = 1 4.91245e-11 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16166 | 0.16166 | 0.16166 | 0.0 | 73.16 Neigh | 0.0099947 | 0.0099947 | 0.0099947 | 0.0 | 4.52 Comm | 0.011578 | 0.011578 | 0.011578 | 0.0 | 5.24 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.07 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.29 Other | | 0.03693 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3018478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3018478 -235.35904 -235.35904 -34.862282 -75.058836 -51.241577 21.713568 -235.35904 0 3018500 -235.35921 -235.35921 11.627077 21.141594 14.438624 -0.69898909 -235.35921 0 3018600 -235.35944 -235.35944 -11.667023 -9.8175521 -11.055534 -14.127982 -235.35944 0 3018700 -235.35949 -235.35949 -3.2024245 -7.3156527 -4.5799112 2.2882903 -235.35949 0 3018800 -235.3595 -235.3595 2.9558402 3.785697 3.197414 1.8844096 -235.3595 0 3018900 -235.35951 -235.35951 -0.064766093 -0.0002243437 -0.082152103 -0.11192183 -235.35951 0 3019000 -235.35951 -235.35951 -0.049926679 -0.17414307 0.28157409 -0.25721106 -235.35951 0 3019100 -235.35951 -235.35951 0.0098231574 0.01060356 0.011669435 0.0071964771 -235.35951 0 3019200 -235.35951 -235.35951 3.3780054e-06 0.00031002888 -0.00040187193 0.00010197707 -235.35951 0 3019300 -235.35951 -235.35951 -0.0050756449 -0.0044859816 -0.0029834913 -0.0077574617 -235.35951 0 3019400 -235.35951 -235.35951 -0.0013009597 -0.0013606416 -0.0014676634 -0.0010745741 -235.35951 0 3019500 -235.35951 -235.35951 -0.00013022915 -0.00015570545 -0.0001947158 -4.0266195e-05 -235.35951 0 3019600 -235.35951 -235.35951 -1.066431e-05 -1.6986469e-05 -1.4855819e-05 -1.5064328e-07 -235.35951 0 3019700 -235.35951 -235.35951 2.6999003e-05 3.7453954e-05 3.1336257e-05 1.2206796e-05 -235.35951 0 3019800 -235.35951 -235.35951 -1.8951531e-05 -1.722506e-05 -1.7810304e-05 -2.181923e-05 -235.35951 0 3019900 -235.35951 -235.35951 8.0421899e-10 2.5008197e-07 -2.82999e-07 3.5329687e-08 -235.35951 0 3019905 -235.35951 -235.35951 -2.0263131e-10 -7.4460063e-09 -1.4497984e-08 2.1336097e-08 -235.35951 0 Loop time of 0.550461 on 1 procs for 1427 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.359041941 -235.359509695 -235.359509695 Force two-norm initial, final = 0.206301 1.07596e-09 Force max component initial, final = 0.16066 2.90265e-10 Final line search alpha, max atom move = 0.5 1.45133e-10 Iterations, force evaluations = 1427 2850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32394 | 0.32394 | 0.32394 | 0.0 | 58.85 Neigh | 0.116 | 0.116 | 0.116 | 0.0 | 21.07 Comm | 0.032373 | 0.032373 | 0.032373 | 0.0 | 5.88 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.05 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.22 Other | | 0.07666 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 596 Dangerous builds = 531 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3019905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3019905 -235.33537 -235.33537 36.999104 46.237159 -39.935115 104.69527 -235.33537 0 3020000 -235.33682 -235.33682 -18.597561 -24.800999 -21.212333 -9.7793511 -235.33682 0 3020100 -235.33695 -235.33695 -4.5449655 0.21207623 -2.6845363 -11.162436 -235.33695 0 3020200 -235.33701 -235.33701 4.4339095 0.37655847 2.7136172 10.211553 -235.33701 0 3020300 -235.33705 -235.33705 -5.8585135 -7.7953525 -6.7012387 -3.0789493 -235.33705 0 3020400 -235.33707 -235.33707 -2.15831 0.041171272 -1.2442534 -5.271848 -235.33707 0 3020500 -235.33708 -235.33708 2.7388157 1.055443 2.0157072 5.1452967 -235.33708 0 3020600 -235.33709 -235.33709 -3.2657225 -4.4284891 -3.7736141 -1.5950644 -235.33709 0 3020700 -235.33717 -235.33717 3.8368496 5.0857574 4.604419 1.8203724 -235.33717 0 3020800 -235.33718 -235.33718 0.2906024 -0.10893608 0.69201032 0.28873297 -235.33718 0 3020900 -235.33718 -235.33718 0.072994393 -0.020748454 0.23317556 0.0065560759 -235.33718 0 3021000 -235.33718 -235.33718 -0.0011743837 -0.0055337227 0.0048559197 -0.0028453481 -235.33718 0 3021100 -235.33718 -235.33718 0.054616673 0.041129617 0.049458017 0.073262384 -235.33718 0 3021200 -235.33718 -235.33718 0.0030963772 0.0039433496 0.0025648868 0.0027808952 -235.33718 0 3021300 -235.33718 -235.33718 0.0058843445 0.0028775873 0.011991914 0.0027835325 -235.33718 0 3021400 -235.33718 -235.33718 1.034695e-05 -6.839301e-05 0.00015087333 -5.1439469e-05 -235.33718 0 3021500 -235.33718 -235.33718 1.4642449e-06 -1.5257028e-06 7.219778e-06 -1.3013406e-06 -235.33718 0 3021599 -235.33718 -235.33718 -2.9351111e-07 -3.0397724e-07 -1.7782955e-07 -3.9872655e-07 -235.33718 0 Loop time of 0.772287 on 1 procs for 1694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335373878 -235.337178736 -235.337178736 Force two-norm initial, final = 0.272231 2.41142e-09 Force max component initial, final = 0.224083 8.53249e-10 Final line search alpha, max atom move = 1 8.53249e-10 Iterations, force evaluations = 1694 3388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38371 | 0.38371 | 0.38371 | 0.0 | 49.68 Neigh | 0.25054 | 0.25054 | 0.25054 | 0.0 | 32.44 Comm | 0.048749 | 0.048749 | 0.048749 | 0.0 | 6.31 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.04 Modify | 0.001466 | 0.001466 | 0.001466 | 0.0 | 0.19 Other | | 0.08752 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1257 Dangerous builds = 1120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3021599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3021599 -235.33479 -235.33479 17.305635 25.044059 -2.9879021 29.860747 -235.33479 0 3021600 -235.33479 -235.33479 -11.605317 -4.9587148 -28.514961 -1.3422746 -235.33479 0 3021700 -235.33491 -235.33491 0.29700776 0.37294368 0.38650032 0.13157927 -235.33491 0 3021800 -235.33491 -235.33491 -0.13972566 -0.14905251 -0.10987056 -0.1602539 -235.33491 0 3021900 -235.33491 -235.33491 -0.012507009 -0.010338169 -0.0056555177 -0.021527341 -235.33491 0 3021992 -235.33491 -235.33491 -0.014918158 -0.021271242 -0.025237514 0.00175428 -235.33491 0 Loop time of 0.122674 on 1 procs for 393 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334785786 -235.334907917 -235.334907917 Force two-norm initial, final = 0.0857782 7.53598e-05 Force max component initial, final = 0.0639238 5.40425e-05 Final line search alpha, max atom move = 1 5.40425e-05 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090159 | 0.090159 | 0.090159 | 0.0 | 73.49 Neigh | 0.0060842 | 0.0060842 | 0.0060842 | 0.0 | 4.96 Comm | 0.0061553 | 0.0061553 | 0.0061553 | 0.0 | 5.02 Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.05 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.29 Other | | 0.01986 | | | 16.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3021992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3021992 -235.35057 -235.35057 -64.759413 -91.596185 28.547295 -131.22935 -235.35057 0 3022000 -235.35109 -235.35109 -2.9271886 -92.59261 -50.657469 134.46851 -235.35109 0 3022100 -235.3527 -235.3527 5.1152645 8.5463046 6.3666426 0.43284636 -235.3527 0 3022200 -235.35276 -235.35276 -8.0555156 -6.8063722 -7.5453793 -9.8147953 -235.35276 0 3022300 -235.35279 -235.35279 -3.7177976 -8.6146557 -5.421678 2.882941 -235.35279 0 3022400 -235.35282 -235.35282 2.8615991 4.7466345 3.5245143 0.31364849 -235.35282 0 3022500 -235.35284 -235.35284 -4.7389983 -3.9384347 -4.4252868 -5.8532733 -235.35284 0 3022600 -235.35285 -235.35285 -1.8787476 -4.7926368 -2.8847013 2.0410953 -235.35285 0 3022700 -235.35287 -235.35287 2.1794772 3.6197957 2.6778393 0.24079661 -235.35287 0 3022800 -235.35288 -235.35288 -3.0335358 -2.2954416 -2.7562465 -4.0489193 -235.35288 0 3022900 -235.35288 -235.35288 -1.367667 -3.5672287 -2.1239902 1.5882178 -235.35288 0 3023000 -235.35289 -235.35289 2.9471282 3.8499871 3.2498598 1.7415377 -235.35289 0 3023100 -235.35295 -235.35295 -7.8592118 -17.159688 -16.800449 10.382502 -235.35295 0 3023200 -235.35298 -235.35298 -0.079757837 -0.27237396 -0.16480675 0.1979072 -235.35298 0 3023300 -235.35298 -235.35298 1.6873719 1.045861 2.9379967 1.0782581 -235.35298 0 3023400 -235.35298 -235.35298 -0.86913308 -0.84544196 -0.97936766 -0.78258964 -235.35298 0 3023500 -235.35298 -235.35298 -0.016287803 0.0030010018 -0.04252718 -0.0093372297 -235.35298 0 3023600 -235.35298 -235.35298 -0.0075511269 -0.015696219 -0.0054065036 -0.0015506584 -235.35298 0 3023700 -235.35298 -235.35298 -0.0041228262 -0.01370413 0.0098045871 -0.0084689359 -235.35298 0 3023781 -235.35298 -235.35298 -5.367508e-06 2.8715449e-05 -5.3272164e-05 8.4541915e-06 -235.35298 0 Loop time of 0.948364 on 1 procs for 1789 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 = -235.350568512 -235.352980803 -235.352980803 Force two-norm initial, final = 0.35957 6.14288e-07 Force max component initial, final = 0.280948 1.42732e-07 Final line search alpha, max atom move = 0.5 7.13662e-08 Iterations, force evaluations = 1789 3578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42605 | 0.42605 | 0.42605 | 0.0 | 44.92 Neigh | 0.36439 | 0.36439 | 0.36439 | 0.0 | 38.42 Comm | 0.062528 | 0.062528 | 0.062528 | 0.0 | 6.59 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.03 Modify | 0.0015554 | 0.0015554 | 0.0015554 | 0.0 | 0.16 Other | | 0.09354 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1864 Dangerous builds = 1656 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3023781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3023781 -235.38429 -235.38429 10.892896 34.450925 49.791747 -51.563985 -235.38429 0 3023800 -235.38482 -235.38482 -23.6177 -28.226906 -24.900302 -17.725891 -235.38482 0 3023900 -235.38498 -235.38498 -4.2354079 0.21387261 -2.5737308 -10.346366 -235.38498 0 3024000 -235.38502 -235.38502 3.338136 1.1009015 2.5380712 6.3754352 -235.38502 0 3024100 -235.38503 -235.38503 -1.8140302 -2.9187555 -2.1742469 -0.34908828 -235.38503 0 3024200 -235.38504 -235.38504 0.50036052 1.0341553 0.45614466 0.01078159 -235.38504 0 3024300 -235.38504 -235.38504 -0.25598726 -0.27815158 -0.35075092 -0.13905928 -235.38504 0 3024372 -235.38504 -235.38504 0.011864725 0.0048730386 0.019927863 0.010793275 -235.38504 0 Loop time of 0.316821 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 = -235.384293628 -235.38504089 -235.38504089 Force two-norm initial, final = 0.181824 5.75572e-05 Force max component initial, final = 0.110366 4.2638e-05 Final line search alpha, max atom move = 1 4.2638e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14828 | 0.14828 | 0.14828 | 0.0 | 46.80 Neigh | 0.11441 | 0.11441 | 0.11441 | 0.0 | 36.11 Comm | 0.020804 | 0.020804 | 0.020804 | 0.0 | 6.57 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.03 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.17 Other | | 0.03268 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 578 Dangerous builds = 509 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3024372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3024372 -235.41803 -235.41803 71.160442 133.85085 49.59778 30.032701 -235.41803 0 3024400 -235.41818 -235.41818 -5.0175534 -9.9135057 -2.8969797 -2.2421748 -235.41818 0 3024500 -235.41821 -235.41821 -1.9814584 -2.5174847 -0.83077901 -2.5961114 -235.41821 0 3024600 -235.41821 -235.41821 -0.054723073 -0.16658408 0.030368044 -0.027953181 -235.41821 0 3024700 -235.41821 -235.41821 -0.043821081 -0.043234829 -0.034494035 -0.053734377 -235.41821 0 3024800 -235.41821 -235.41821 7.44266e-05 6.6598084e-05 7.3041446e-05 8.364027e-05 -235.41821 0 3024886 -235.41821 -235.41821 -1.6917061e-07 2.7700482e-07 5.6807313e-07 -1.3525898e-06 -235.41821 0 Loop time of 0.159131 on 1 procs for 514 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 = -235.418033422 -235.41820633 -235.41820633 Force two-norm initial, final = 0.313259 3.33638e-09 Force max component initial, final = 0.286495 2.89607e-09 Final line search alpha, max atom move = 1 2.89607e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11501 | 0.11501 | 0.11501 | 0.0 | 72.27 Neigh | 0.0097241 | 0.0097241 | 0.0097241 | 0.0 | 6.11 Comm | 0.0082657 | 0.0082657 | 0.0082657 | 0.0 | 5.19 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.05 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.28 Other | | 0.0256 | | | 16.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3024886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3024886 -235.4447 -235.4447 85.57217 159.09947 38.626832 58.990202 -235.4447 0 3024900 -235.44483 -235.44483 -17.059523 -8.5354165 -7.6193641 -35.023789 -235.44483 0 3025000 -235.44486 -235.44486 -0.75616044 -1.1699445 -1.9583714 0.85983465 -235.44486 0 3025100 -235.44486 -235.44486 -0.0056131236 -0.0070334092 -0.016657704 0.0068517428 -235.44486 0 3025200 -235.44486 -235.44486 -0.026759692 -0.028582458 -0.032284596 -0.019412022 -235.44486 0 3025300 -235.44486 -235.44486 -0.0081183841 -0.0074192929 -0.008767297 -0.0081685623 -235.44486 0 3025400 -235.44486 -235.44486 -6.9254568e-05 -0.00010272843 -0.00012437125 1.9335974e-05 -235.44486 0 3025500 -235.44486 -235.44486 -2.0432754e-05 -0.00010136266 0.00012781209 -8.7747696e-05 -235.44486 0 3025507 -235.44486 -235.44486 0.0002008939 0.00021844736 0.00017669567 0.00020753868 -235.44486 0 Loop time of 0.184677 on 1 procs for 621 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 = -235.444700696 -235.444858677 -235.444858677 Force two-norm initial, final = 0.372716 7.50158e-07 Force max component initial, final = 0.34059 4.67421e-07 Final line search alpha, max atom move = 1 4.67421e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13116 | 0.13116 | 0.13116 | 0.0 | 71.02 Neigh | 0.014134 | 0.014134 | 0.014134 | 0.0 | 7.65 Comm | 0.0097146 | 0.0097146 | 0.0097146 | 0.0 | 5.26 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.06 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.26 Other | | 0.02907 | | | 15.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3025507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3025507 -235.4624 -235.4624 66.242867 131.35417 23.713611 43.660818 -235.4624 0 3025600 -235.46251 -235.46251 1.6220724 0.27758826 0.7068601 3.8817688 -235.46251 0 3025700 -235.46251 -235.46251 1.3115791 1.9343195 1.1061704 0.89424755 -235.46251 0 3025800 -235.46251 -235.46251 -0.0019694332 -0.0073782559 -0.0015029698 0.002972926 -235.46251 0 3025900 -235.46251 -235.46251 -0.0086695177 -0.0070142752 -0.015191412 -0.0038028659 -235.46251 0 3025933 -235.46251 -235.46251 0.00042831135 0.0013211609 0.0002907814 -0.00032700825 -235.46251 0 Loop time of 0.143116 on 1 procs for 426 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462403409 -235.462514006 -235.462514006 Force two-norm initial, final = 0.30084 5.89992e-06 Force max component initial, final = 0.281247 2.8276e-06 Final line search alpha, max atom move = 1 2.8276e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098674 | 0.098674 | 0.098674 | 0.0 | 68.95 Neigh | 0.013953 | 0.013953 | 0.013953 | 0.0 | 9.75 Comm | 0.0076282 | 0.0076282 | 0.0076282 | 0.0 | 5.33 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.05 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.25 Other | | 0.02244 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3025933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3025933 -235.47224 -235.47224 31.045345 80.011964 9.5540492 3.5700209 -235.47224 0 3026000 -235.47234 -235.47234 -0.14591632 -0.085973518 -0.037982899 -0.31379254 -235.47234 0 3026100 -235.47234 -235.47234 -0.0038102127 -0.0017021501 -0.00047749065 -0.0092509973 -235.47234 0 3026200 -235.47234 -235.47234 -0.0055095313 -0.0094781245 -0.013689065 0.0066385959 -235.47234 0 3026300 -235.47234 -235.47234 -3.2259902e-05 -0.0014646079 0.002239654 -0.00087182578 -235.47234 0 3026400 -235.47234 -235.47234 -1.7147538e-06 9.6475602e-07 4.1976842e-06 -1.0306702e-05 -235.47234 0 3026412 -235.47234 -235.47234 -2.1014955e-08 -1.3220161e-07 -2.8166647e-07 3.5082322e-07 -235.47234 0 Loop time of 0.13436 on 1 procs for 479 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 = -235.472241002 -235.472342102 -235.472342102 Force two-norm initial, final = 0.173604 2.39544e-09 Force max component initial, final = 0.171343 7.51444e-10 Final line search alpha, max atom move = 0.5 3.75722e-10 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098439 | 0.098439 | 0.098439 | 0.0 | 73.27 Neigh | 0.0067792 | 0.0067792 | 0.0067792 | 0.0 | 5.05 Comm | 0.0069153 | 0.0069153 | 0.0069153 | 0.0 | 5.15 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.06 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.28 Other | | 0.02176 | | | 16.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 32 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3026412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3026412 -235.47721 -235.47721 -4.433338 30.65862 -5.2096142 -38.74902 -235.47721 0 3026500 -235.47754 -235.47754 -3.0829783 -3.566937 -2.6595625 -3.0224353 -235.47754 0 3026600 -235.47755 -235.47755 0.21480251 0.14769324 0.18015173 0.31656254 -235.47755 0 3026700 -235.47755 -235.47755 -0.00050096915 -0.0038425529 -5.6250117e-05 0.0023958956 -235.47755 0 3026800 -235.47755 -235.47755 7.0894205e-05 -0.0019635852 0.0039302625 -0.0017539947 -235.47755 0 3026900 -235.47755 -235.47755 3.0094677e-06 1.0348343e-05 -1.2334345e-05 1.1014405e-05 -235.47755 0 3027000 -235.47755 -235.47755 -4.0586939e-08 -4.5163435e-07 6.0412274e-08 2.6946126e-07 -235.47755 0 3027052 -235.47755 -235.47755 4.4191796e-09 4.07325e-09 2.6169155e-09 6.5673735e-09 -235.47755 0 Loop time of 0.192707 on 1 procs for 640 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.477206463 -235.477545945 -235.477545945 Force two-norm initial, final = 0.110639 1.91831e-11 Force max component initial, final = 0.0829857 1.4068e-11 Final line search alpha, max atom move = 1 1.4068e-11 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13872 | 0.13872 | 0.13872 | 0.0 | 71.98 Neigh | 0.014079 | 0.014079 | 0.014079 | 0.0 | 7.31 Comm | 0.009824 | 0.009824 | 0.009824 | 0.0 | 5.10 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.06 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.26 Other | | 0.02947 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5808 Ave neighs/atom = 50.069 Neighbor list builds = 67 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3027052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3027052 -235.47933 -235.47933 -13.024281 13.707208 -21.476819 -31.303233 -235.47933 0 3027100 -235.47938 -235.47938 -4.8105761 -3.5673551 -3.5253584 -7.3390146 -235.47938 0 3027200 -235.47945 -235.47945 -0.27061036 -3.9626814 -4.1597019 7.3105523 -235.47945 0 3027300 -235.47946 -235.47946 -0.014695409 -0.025905655 -0.019726631 0.0015460596 -235.47946 0 3027400 -235.47946 -235.47946 -0.00028428795 0.0029638489 0.0040370789 -0.0078537917 -235.47946 0 3027457 -235.47946 -235.47946 0.00088156016 0.0025308733 -0.0020856293 0.0021994365 -235.47946 0 Loop time of 0.156938 on 1 procs for 405 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 = -235.479332157 -235.479459115 -235.479459115 Force two-norm initial, final = 0.0882405 9.97771e-06 Force max component initial, final = 0.0670371 5.41863e-06 Final line search alpha, max atom move = 1 5.41863e-06 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085859 | 0.085859 | 0.085859 | 0.0 | 54.71 Neigh | 0.042866 | 0.042866 | 0.042866 | 0.0 | 27.31 Comm | 0.0095191 | 0.0095191 | 0.0095191 | 0.0 | 6.07 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.05 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.18 Other | | 0.01832 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5798 ave 5798 max 5798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5798 Ave neighs/atom = 49.9828 Neighbor list builds = 214 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3027457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3027457 -235.47398 -235.47398 31.281338 39.777819 -25.837046 79.903242 -235.47398 0 3027500 -235.47468 -235.47468 -0.52218223 -2.5923572 -0.025586701 1.0513972 -235.47468 0 3027600 -235.47471 -235.47471 1.0360483 -0.31165985 2.1052875 1.3145174 -235.47471 0 3027700 -235.47471 -235.47471 -0.5868924 -0.77641778 -0.33012811 -0.6541313 -235.47471 0 3027800 -235.47471 -235.47471 0.014238881 0.017767507 0.016648011 0.0083011247 -235.47471 0 3027862 -235.47471 -235.47471 0.0023629245 0.004451701 0.0023896941 0.00024737849 -235.47471 0 Loop time of 0.115633 on 1 procs for 405 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473984229 -235.474708561 -235.474708561 Force two-norm initial, final = 0.204362 1.08689e-05 Force max component initial, final = 0.171108 9.53333e-06 Final line search alpha, max atom move = 1 9.53333e-06 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081607 | 0.081607 | 0.081607 | 0.0 | 70.57 Neigh | 0.010107 | 0.010107 | 0.010107 | 0.0 | 8.74 Comm | 0.0060081 | 0.0060081 | 0.0060081 | 0.0 | 5.20 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.05 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.27 Other | | 0.01753 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3027862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3027862 -235.46052 -235.46052 69.735414 53.985054 -17.844264 173.06545 -235.46052 0 3027900 -235.46244 -235.46244 13.608023 7.533106 4.3489652 28.941998 -235.46244 0 3028000 -235.46268 -235.46268 -15.521173 -18.292939 -19.984301 -8.2862803 -235.46268 0 3028100 -235.46278 -235.46278 -4.6262038 -2.2824554 -0.91032293 -10.685833 -235.46278 0 3028200 -235.46283 -235.46283 4.4219567 2.4290449 1.3309007 9.5059244 -235.46283 0 3028300 -235.463 -235.463 -2.0381507 -2.8799857 -3.3478611 0.11339478 -235.463 0 3028400 -235.46302 -235.46302 1.0923354 1.3345515 1.4573938 0.48506081 -235.46302 0 3028500 -235.46302 -235.46302 0.038968886 -0.073706271 0.073562422 0.11705051 -235.46302 0 3028600 -235.46302 -235.46302 0.031515805 0.08119123 0.011265592 0.0020905928 -235.46302 0 3028680 -235.46302 -235.46302 0.005221524 0.0033491545 0.00448044 0.0078349776 -235.46302 0 Loop time of 0.415719 on 1 procs for 818 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.460524099 -235.463021277 -235.463021277 Force two-norm initial, final = 0.401787 3.82422e-05 Force max component initial, final = 0.370648 1.67726e-05 Final line search alpha, max atom move = 1 1.67726e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19358 | 0.19358 | 0.19358 | 0.0 | 46.57 Neigh | 0.15139 | 0.15139 | 0.15139 | 0.0 | 36.42 Comm | 0.026711 | 0.026711 | 0.026711 | 0.0 | 6.43 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.17 Other | | 0.04319 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 760 Dangerous builds = 661 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3028680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3028680 -235.44123 -235.44123 81.111031 58.107978 -15.70007 200.92518 -235.44123 0 3028700 -235.44328 -235.44328 11.82397 8.0808903 15.863941 11.527078 -235.44328 0 3028800 -235.44355 -235.44355 -8.2763992 -6.7713193 -5.7863704 -12.271508 -235.44355 0 3028900 -235.44356 -235.44356 0.49490868 0.54310192 0.41617431 0.52544981 -235.44356 0 3029000 -235.44356 -235.44356 0.44377641 0.43033524 0.59723383 0.30376016 -235.44356 0 3029100 -235.44356 -235.44356 -0.21429487 -0.29027032 -0.1286769 -0.2239374 -235.44356 0 3029200 -235.44356 -235.44356 0.0005578476 0.00014097202 0.003652342 -0.0021197713 -235.44356 0 3029300 -235.44356 -235.44356 0.0024003883 0.00066947743 0.0083413767 -0.0018096893 -235.44356 0 3029397 -235.44356 -235.44356 1.1346687e-05 7.2171491e-05 -3.6405663e-05 -1.7257657e-06 -235.44356 0 Loop time of 0.22837 on 1 procs for 717 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.441229127 -235.443563454 -235.443563454 Force two-norm initial, final = 0.461411 3.9559e-07 Force max component initial, final = 0.430382 1.54614e-07 Final line search alpha, max atom move = 0.5 7.73072e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15357 | 0.15357 | 0.15357 | 0.0 | 67.25 Neigh | 0.028006 | 0.028006 | 0.028006 | 0.0 | 12.26 Comm | 0.01236 | 0.01236 | 0.01236 | 0.0 | 5.41 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.06 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.24 Other | | 0.03375 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 148 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3029397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3029397 -235.41127 -235.41127 96.414309 67.21788 -1.5692512 223.5943 -235.41127 0 3029400 -235.41152 -235.41152 13.59032 15.768861 13.022844 11.979254 -235.41152 0 3029500 -235.41303 -235.41303 -5.0937614 -8.2682133 -11.539194 4.5261229 -235.41303 0 3029600 -235.41308 -235.41308 3.2434491 4.3356778 5.4691684 -0.074498866 -235.41308 0 3029700 -235.41311 -235.41311 -5.6229259 -5.1647242 -4.8811801 -6.8228732 -235.41311 0 3029800 -235.41321 -235.41321 -0.18850981 -1.2498452 -2.2828818 2.9671976 -235.41321 0 3029900 -235.41325 -235.41325 0.64367238 0.91824578 0.73178235 0.28098902 -235.41325 0 3030000 -235.41325 -235.41325 1.2457892 1.9395496 0.74619296 1.0516249 -235.41325 0 3030100 -235.41325 -235.41325 -0.0054855164 -0.0016831465 -0.0031162869 -0.011657116 -235.41325 0 3030200 -235.41325 -235.41325 -0.080959611 -0.12926673 -0.019343553 -0.094268551 -235.41325 0 3030300 -235.41325 -235.41325 -0.00029995565 0.00025301891 0.00015382531 -0.0013067112 -235.41325 0 3030400 -235.41325 -235.41325 -0.00019116361 -0.00029370297 -0.00019149959 -8.8288274e-05 -235.41325 0 3030500 -235.41325 -235.41325 4.1027055e-06 3.6098143e-06 4.379204e-06 4.3190983e-06 -235.41325 0 3030600 -235.41325 -235.41325 5.8242245e-08 -6.1272962e-07 9.3384943e-07 -1.4639308e-07 -235.41325 0 3030696 -235.41325 -235.41325 -5.9459326e-08 -7.1368169e-08 -5.1845299e-08 -5.516451e-08 -235.41325 0 Loop time of 0.544248 on 1 procs for 1299 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.411269391 -235.413251027 -235.413251027 Force two-norm initial, final = 0.510843 2.23241e-10 Force max component initial, final = 0.479002 1.52908e-10 Final line search alpha, max atom move = 1 1.52908e-10 Iterations, force evaluations = 1299 2597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29318 | 0.29318 | 0.29318 | 0.0 | 53.87 Neigh | 0.15027 | 0.15027 | 0.15027 | 0.0 | 27.61 Comm | 0.033539 | 0.033539 | 0.033539 | 0.0 | 6.16 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.04 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.20 Other | | 0.06592 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 708 Dangerous builds = 611 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3030696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3030696 -235.36778 -235.36778 126.43421 76.392671 32.555101 270.35487 -235.36778 0 3030700 -235.3682 -235.3682 -137.03416 -135.57171 -142.01405 -133.51673 -235.3682 0 3030800 -235.36968 -235.36968 -5.2127999 -8.3266779 -11.95566 4.6439381 -235.36968 0 3030900 -235.36973 -235.36973 3.6062381 4.6862969 5.9706183 0.16179918 -235.36973 0 3031000 -235.36976 -235.36976 -6.2035707 -5.7322836 -5.4400203 -7.438408 -235.36976 0 3031100 -235.36979 -235.36979 -2.6242931 -4.29972 -6.2519493 2.6787901 -235.36979 0 3031200 -235.3698 -235.3698 2.2978688 3.0443836 3.9330469 -0.083824121 -235.3698 0 3031300 -235.36982 -235.36982 -3.8691964 -3.4897059 -3.2118702 -4.906013 -235.36982 0 3031400 -235.36983 -235.36983 -1.5917277 -2.7140794 -4.013256 1.9521523 -235.36983 0 3031500 -235.36984 -235.36984 2.459226 2.9608342 3.5896691 0.82717475 -235.36984 0 3031600 -235.36985 -235.36985 -2.8314052 -2.3989651 -2.0244766 -4.070774 -235.36985 0 3031700 -235.36985 -235.36985 -1.2728677 -2.1451278 -3.1539527 1.4804775 -235.36985 0 3031800 -235.36992 -235.36992 -0.15845263 -0.029454258 0.12293925 -0.56884286 -235.36992 0 3031900 -235.36994 -235.36994 0.2738392 0.34104047 0.45306348 0.027413665 -235.36994 0 3032000 -235.36994 -235.36994 0.17304866 0.20899958 0.38356161 -0.073415209 -235.36994 0 3032100 -235.36994 -235.36994 0.046498769 0.039971094 0.05061756 0.048907653 -235.36994 0 3032200 -235.36994 -235.36994 -0.0017657152 0.020155065 -0.002415614 -0.023036596 -235.36994 0 3032300 -235.36994 -235.36994 0.042250247 0.055711491 0.042372434 0.028666816 -235.36994 0 3032400 -235.36994 -235.36994 0.002822424 0.013014138 0.0011710769 -0.0057179426 -235.36994 0 3032500 -235.36994 -235.36994 0.00025981686 0.0026695923 0.0042564365 -0.0061465782 -235.36994 0 3032600 -235.36994 -235.36994 0.00012279737 -0.00016957242 0.00025215663 0.0002858079 -235.36994 0 3032700 -235.36994 -235.36994 -2.9677924e-06 6.9388201e-07 -4.7170011e-06 -4.8802582e-06 -235.36994 0 3032800 -235.36994 -235.36994 3.7688468e-06 4.0706865e-06 3.1333325e-06 4.1025213e-06 -235.36994 0 3032895 -235.36994 -235.36994 -4.6178935e-08 -3.7258323e-08 -4.3624254e-08 -5.7654227e-08 -235.36994 0 Loop time of 1.04546 on 1 procs for 2199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.36777617 -235.36994489 -235.36994489 Force two-norm initial, final = 0.615805 1.74362e-10 Force max component initial, final = 0.579264 1.23496e-10 Final line search alpha, max atom move = 1 1.23496e-10 Iterations, force evaluations = 2199 4398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48883 | 0.48883 | 0.48883 | 0.0 | 46.76 Neigh | 0.37862 | 0.37862 | 0.37862 | 0.0 | 36.22 Comm | 0.067257 | 0.067257 | 0.067257 | 0.0 | 6.43 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.04 Modify | 0.0018306 | 0.0018306 | 0.0018306 | 0.0 | 0.18 Other | | 0.1086 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1874 Dangerous builds = 1660 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3032895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3032895 -235.31072 -235.31072 134.77621 35.223613 56.258625 312.84639 -235.31072 0 3032900 -235.31174 -235.31174 -238.73345 -128.20893 -448.04621 -139.94521 -235.31174 0 3033000 -235.31301 -235.31301 -16.812307 -15.42443 -14.721608 -20.290883 -235.31301 0 3033100 -235.31314 -235.31314 -6.1217587 -10.075518 -13.6561 5.3663415 -235.31314 0 3033200 -235.31321 -235.31321 4.0559499 5.4271223 6.698053 0.042674415 -235.31321 0 3033300 -235.31327 -235.31327 3.9886253 2.2310357 0.76498657 8.9698536 -235.31327 0 3033400 -235.31329 -235.31329 -6.1562003 -7.1244363 -8.1616474 -3.1825173 -235.31329 0 3033500 -235.31331 -235.31331 -2.3762335 -1.1406831 -0.12325669 -5.8647607 -235.31331 0 3033600 -235.31333 -235.31333 3.0949651 2.1143203 1.3223725 5.8482024 -235.31333 0 3033700 -235.31334 -235.31334 -4.1194312 -4.7261793 -5.3820377 -2.2500765 -235.31334 0 3033800 -235.31335 -235.31335 -1.5701826 -0.59851183 0.21017513 -4.322211 -235.31335 0 3033900 -235.31336 -235.31336 2.6243301 1.8554358 1.243135 4.7744195 -235.31336 0 3034000 -235.31337 -235.31337 -2.7323736 -3.2569904 -3.7994477 -1.1406825 -235.31337 0 3034100 -235.31338 -235.31338 -1.0142472 0.039078098 0.93638634 -4.0182061 -235.31338 0 3034200 -235.31347 -235.31347 0.56759543 -1.0583758 -0.96453452 3.7256965 -235.31347 0 3034300 -235.31348 -235.31348 -0.043484159 -0.056396093 -0.15671277 0.082656387 -235.31348 0 3034400 -235.31349 -235.31349 -0.048495325 -0.015255956 -0.062408491 -0.067821528 -235.31349 0 3034500 -235.31349 -235.31349 0.012400045 -0.087454666 0.057093731 0.06756107 -235.31349 0 3034540 -235.31349 -235.31349 -9.1087285e-05 0.00055072712 -0.0016294573 0.00080546836 -235.31349 0 Loop time of 0.957663 on 1 procs for 1645 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 = -235.31072403 -235.313485393 -235.313485393 Force two-norm initial, final = 0.696305 5.12329e-06 Force max component initial, final = 0.670449 3.49302e-06 Final line search alpha, max atom move = 1 3.49302e-06 Iterations, force evaluations = 1645 3290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38804 | 0.38804 | 0.38804 | 0.0 | 40.52 Neigh | 0.41821 | 0.41821 | 0.41821 | 0.0 | 43.67 Comm | 0.064351 | 0.064351 | 0.064351 | 0.0 | 6.72 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.03 Modify | 0.0013945 | 0.0013945 | 0.0013945 | 0.0 | 0.15 Other | | 0.08539 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 2132 Dangerous builds = 1903 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3034540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3034540 -235.2463 -235.2463 205.84338 62.244598 121.33411 433.95142 -235.2463 0 3034600 -235.25112 -235.25112 -6.9037937 -2.8371491 -0.71792242 -17.15631 -235.25112 0 3034700 -235.25126 -235.25126 7.3231155 3.6898777 1.8867085 16.39276 -235.25126 0 3034800 -235.25135 -235.25135 -11.137396 -13.247278 -14.515629 -5.6492793 -235.25135 0 3034900 -235.25141 -235.25141 -2.0388024 -0.15552311 0.78034701 -6.741231 -235.25141 0 3035000 -235.25146 -235.25146 4.5520936 2.3022059 1.1961651 10.15791 -235.25146 0 3035100 -235.2515 -235.2515 -7.461507 -8.8768138 -9.7239781 -3.783729 -235.2515 0 3035200 -235.25153 -235.25153 -2.9053744 -1.2494062 -0.44557433 -7.0211426 -235.25153 0 3035300 -235.25176 -235.25176 -33.328163 -39.221557 -21.605388 -39.157545 -235.25176 0 3035400 -235.25182 -235.25182 -0.40271045 1.8902129 0.3965922 -3.4949364 -235.25182 0 3035500 -235.25184 -235.25184 -0.77359045 -1.1938701 -1.0758854 -0.051015844 -235.25184 0 3035600 -235.25184 -235.25184 -0.60255233 -0.72098874 -0.71689274 -0.36977552 -235.25184 0 3035700 -235.25184 -235.25184 -0.0034342497 -0.0065278697 -0.0022492562 -0.0015256232 -235.25184 0 3035800 -235.25184 -235.25184 0.0058791856 0.0051034571 0.0080898535 0.0044442461 -235.25184 0 Loop time of 0.690122 on 1 procs for 1260 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.24630305 -235.251839615 -235.251839615 Force two-norm initial, final = 0.98924 2.51274e-05 Force max component initial, final = 0.930193 1.73456e-05 Final line search alpha, max atom move = 1 1.73456e-05 Iterations, force evaluations = 1260 2519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3103 | 0.3103 | 0.3103 | 0.0 | 44.96 Neigh | 0.26477 | 0.26477 | 0.26477 | 0.0 | 38.37 Comm | 0.044534 | 0.044534 | 0.044534 | 0.0 | 6.45 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.03 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.16 Other | | 0.0692 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5822 Ave neighs/atom = 50.1897 Neighbor list builds = 1320 Dangerous builds = 1148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3035800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3035800 -235.19194 -235.19194 331.36966 167.16651 214.96822 611.97425 -235.19194 0 3035900 -235.20397 -235.20397 -9.6376741 -18.184313 -20.439795 9.7110849 -235.20397 0 3036000 -235.2042 -235.2042 7.8431553 11.605145 12.617288 -0.69296709 -235.2042 0 3036100 -235.20437 -235.20437 -14.532526 -13.175642 -13.031188 -17.390749 -235.20437 0 3036200 -235.20499 -235.20499 -9.8823686 -11.938912 -12.598485 -5.109709 -235.20499 0 3036300 -235.20504 -235.20504 -3.9238406 -1.5186918 -0.94850288 -9.304327 -235.20504 0 3036400 -235.20507 -235.20507 4.2894175 2.3047474 1.8586111 8.7048941 -235.20507 0 3036500 -235.2051 -235.2051 -6.3693272 -7.6962048 -8.1213547 -3.2904222 -235.2051 0 3036600 -235.20512 -235.20512 -2.8893315 -1.0960719 -0.67428795 -6.8976347 -235.20512 0 3036700 -235.20514 -235.20514 3.5186656 2.1383802 1.8347636 6.5828529 -235.20514 0 3036800 -235.20516 -235.20516 -5.049509 -6.043021 -6.3656826 -2.7398233 -235.20516 0 3036900 -235.20518 -235.20518 -2.324691 -0.75865568 -0.39081096 -5.8246064 -235.20518 0 3037000 -235.20519 -235.20519 3.0550474 1.8035102 1.5255718 5.8360603 -235.20519 0 3037100 -235.2052 -235.2052 -4.4374461 -5.3148578 -5.6002793 -2.3972011 -235.2052 0 3037200 -235.20522 -235.20522 -1.9274298 -0.5213011 -0.19054714 -5.0704411 -235.20522 0 3037300 -235.20523 -235.20523 2.8121474 1.6482101 1.3902133 5.3980188 -235.20523 0 3037400 -235.20524 -235.20524 -4.0051592 -4.8090023 -5.0693624 -2.1371128 -235.20524 0 3037500 -235.20525 -235.20525 -1.6555423 -0.36043125 -0.05527392 -4.5509217 -235.20525 0 3037600 -235.20526 -235.20526 2.7552384 1.6889045 1.4550186 5.1217922 -235.20526 0 3037700 -235.20527 -235.20527 -3.5500986 -4.3241705 -4.5708295 -1.7552957 -235.20527 0 3037800 -235.20528 -235.20528 -1.4413708 -0.22373905 0.064008585 -4.1643818 -235.20528 0 3037900 -235.20529 -235.20529 2.7317406 1.7549616 1.5445156 4.8957446 -235.20529 0 3038000 -235.2053 -235.2053 -3.1507761 -3.890053 -4.121764 -1.4405113 -235.2053 0 3038100 -235.20531 -235.20531 -1.2459807 -0.060790013 0.22063502 -3.897787 -235.20531 0 3038200 -235.20532 -235.20532 2.5866972 1.6550636 1.4543771 4.6506509 -235.20532 0 3038300 -235.20533 -235.20533 -2.7861851 -3.4839816 -3.700163 -1.1744108 -235.20533 0 3038400 -235.20533 -235.20533 -1.0694474 0.097879158 0.37708732 -3.6833086 -235.20533 0 3038500 -235.20534 -235.20534 2.4110667 1.5088212 1.313823 4.410556 -235.20534 0 3038600 -235.20535 -235.20535 -2.4557931 -3.1015424 -3.2994716 -0.96636548 -235.20535 0 3038700 -235.20555 -235.20555 -0.11293178 -0.42306772 -0.50349676 0.58776913 -235.20555 0 3038800 -235.20556 -235.20556 0.1036009 0.081263343 0.16360109 0.065938276 -235.20556 0 3038900 -235.20557 -235.20557 -1.4221536 -1.785856 -2.7193031 0.23869837 -235.20557 0 3039000 -235.20941 -235.20941 -2.1865008 -6.0586239 -7.3729132 6.8720349 -235.20941 0 3039100 -235.20968 -235.20968 8.8966899 12.900218 14.348675 -0.55882268 -235.20968 0 3039200 -235.20992 -235.20992 -18.604546 -16.970456 -16.63738 -22.205803 -235.20992 0 3039300 -235.21016 -235.21016 -9.1775759 -16.91411 -19.741628 9.1230111 -235.21016 0 3039400 -235.21038 -235.21038 8.6126253 12.260867 13.696111 -0.11910215 -235.21038 0 3039500 -235.2106 -235.2106 -17.495068 -16.028499 -15.682735 -20.773969 -235.2106 0 3039600 -235.2108 -235.2108 -8.7916104 -16.024557 -18.909583 8.5593094 -235.2108 0 3039700 -235.211 -235.211 8.0582218 11.281562 12.666835 0.22626775 -235.211 0 3039800 -235.21118 -235.21118 -15.947956 -14.680664 -14.346291 -18.816914 -235.21118 0 3039900 -235.21135 -235.21135 -8.089899 -14.631818 -17.420705 7.7828259 -235.21135 0 3040000 -235.21151 -235.21151 7.2788442 10.075404 11.351072 0.41005685 -235.21151 0 3040100 -235.21166 -235.21166 -14.024816 -12.92701 -12.612395 -16.535043 -235.21166 0 3040200 -235.21179 -235.21179 -6.9895927 -12.666062 -15.177866 6.8751503 -235.21179 0 3040300 -235.21191 -235.21191 6.3352524 8.7588167 9.8966896 0.3502509 -235.21191 0 3040400 -235.21201 -235.21201 -11.96694 -11.015387 -10.725259 -14.160173 -235.21201 0 3040500 -235.21211 -235.21211 -5.8830135 -10.674527 -12.857879 5.8833657 -235.21211 0 3040600 -235.21219 -235.21219 5.3879908 7.430219 8.420414 0.31333943 -235.21219 0 3040700 -235.21227 -235.21227 -10.027818 -9.2258313 -8.9637414 -11.893882 -235.21227 0 3040800 -235.21234 -235.21234 -4.9001915 -8.8862961 -10.750203 4.9359251 -235.21234 0 Loop time of 3.26701 on 1 procs for 5000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.191939192 -235.212336674 -235.212337024 Force two-norm initial, final = 1.45558 0.0352306 Force max component initial, final = 1.31228 0.0230877 Final line search alpha, max atom move = 0.151885 0.00350669 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2083 | 1.2083 | 1.2083 | 0.0 | 36.98 Neigh | 1.5611 | 1.5611 | 1.5611 | 0.0 | 47.78 Comm | 0.22421 | 0.22421 | 0.22421 | 0.0 | 6.86 Output | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.03 Modify | 0.0042748 | 0.0042748 | 0.0042748 | 0.0 | 0.13 Other | | 0.2683 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5864 Ave neighs/atom = 50.5517 Neighbor list builds = 7907 Dangerous builds = 7085 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3040800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3040800 -235.17938 -235.17938 291.76513 168.73591 209.4866 497.07289 -235.17938 0 3040900 -235.18466 -235.18466 -11.347641 -3.9266323 -2.0017414 -28.114549 -235.18466 0 3041000 -235.18503 -235.18503 13.560392 6.9215309 5.2237807 28.535865 -235.18503 0 3041100 -235.18531 -235.18531 -20.788645 -25.294733 -26.64835 -10.422851 -235.18531 0 3041200 -235.18622 -235.18622 -18.371896 -16.69402 -16.490139 -21.931529 -235.18622 0 3041300 -235.18645 -235.18645 -8.65208 -16.602167 -18.581214 9.227141 -235.18645 0 3041400 -235.18668 -235.18668 8.7796768 13.151553 14.221085 -1.033607 -235.18668 0 3041500 -235.18693 -235.18693 -19.174403 -17.289672 -17.079134 -23.154404 -235.18693 0 3041600 -235.18719 -235.18719 -9.2498525 -17.859845 -19.908513 10.018801 -235.18719 0 3041700 -235.18747 -235.18747 9.5721681 14.484684 15.637874 -1.4060537 -235.18747 0 3041800 -235.18777 -235.18777 -21.346656 -19.196081 -18.986758 -25.857129 -235.18777 0 3041900 -235.18809 -235.18809 -10.189035 -19.784513 -21.967604 11.185012 -235.18809 0 3042000 -235.18844 -235.18844 10.630945 16.196267 17.454277 -1.7577089 -235.18844 0 3042100 -235.18882 -235.18882 -23.80101 -21.365805 -21.159113 -28.87811 -235.18882 0 3042200 -235.18922 -235.18922 -11.20868 -21.818111 -24.173724 12.365795 -235.18922 0 3042300 -235.18964 -235.18964 11.602736 17.707515 19.07367 -1.9729753 -235.18964 0 3042400 -235.19009 -235.19009 -25.48579 -22.816277 -22.598862 -31.042232 -235.19009 0 3042500 -235.19053 -235.19053 -11.613382 -22.710823 -25.164228 13.034904 -235.19053 0 3042600 -235.19098 -235.19098 11.937791 18.146842 19.549284 -1.8827519 -235.19098 0 3042700 -235.19143 -235.19143 -25.131687 -22.523675 -22.314908 -30.556479 -235.19143 0 3042800 -235.19185 -235.19185 -11.097467 -21.711241 -24.091768 12.510607 -235.19185 0 3042900 -235.19225 -235.19225 10.969328 16.567633 17.870231 -1.5298805 -235.19225 0 3043000 -235.19261 -235.19261 -22.053051 -19.815059 -19.629329 -26.714766 -235.19261 0 3043100 -235.19292 -235.19292 -9.412961 -18.409055 -20.481083 10.651255 -235.19292 0 3043200 -235.19319 -235.19319 8.843667 13.344308 14.429676 -1.2429828 -235.19319 0 3043300 -235.19342 -235.19342 -17.201926 -15.466604 -15.320448 -20.818726 -235.19342 0 3043400 -235.19361 -235.19361 -7.0784887 -13.859936 -15.464311 8.0887817 -235.19361 0 3043500 -235.19376 -235.19376 6.4692334 9.7851835 10.608897 -0.98638066 -235.19376 0 3043600 -235.19388 -235.19388 -12.467525 -11.208601 -11.10248 -15.091493 -235.19388 0 3043700 -235.19397 -235.19397 -5.0886951 -9.9341819 -11.105043 5.7731397 -235.19397 0 3043800 -235.19405 -235.19405 4.5927107 6.942885 7.54299 -0.70774301 -235.19405 0 3043900 -235.19411 -235.19411 -8.8907057 -7.9958385 -7.9216771 -10.754602 -235.19411 0 3044000 -235.19416 -235.19416 -3.6303189 -7.0726592 -7.914071 4.0957734 -235.19416 0 3044100 -235.1942 -235.1942 3.2604655 4.9349178 5.3634173 -0.51693867 -235.1942 0 3044200 -235.19423 -235.19423 -6.3710407 -5.7306411 -5.6790373 -7.7034437 -235.19423 0 3044300 -235.19426 -235.19426 -2.4845977 -4.9193297 -5.5082568 2.9737935 -235.19426 0 3044400 -235.19428 -235.19428 2.4265769 3.7253861 4.0541228 -0.49977824 -235.19428 0 3044500 -235.19429 -235.19429 -4.4767708 -3.9227673 -3.8639357 -5.6436094 -235.19429 0 3044600 -235.19431 -235.19431 -1.8491986 -3.6209948 -4.0477494 2.1211485 -235.19431 0 3044700 -235.19432 -235.19432 2.4834733 3.334698 3.5621227 0.5535991 -235.19432 0 3044800 -235.19433 -235.19433 -3.0924705 -2.5659211 -2.4933028 -4.2181877 -235.19433 0 3044900 -235.19433 -235.19433 -1.4218966 -2.7849796 -3.1128644 1.6321542 -235.19433 0 3045000 -235.19434 -235.19434 3.1101063 3.5880972 3.7408484 2.0013733 -235.19434 0 3045100 -235.19442 -235.19442 -3.1338531 -2.9629845 -2.9598898 -3.4786851 -235.19442 0 3045200 -235.19445 -235.19445 -0.038939192 -0.15435557 -0.16223606 0.19977405 -235.19445 0 3045300 -235.19445 -235.19445 0.073943991 0.059583775 0.11657768 0.045670516 -235.19445 0 3045400 -235.19445 -235.19445 -0.0048050211 -0.013424193 -0.0090293806 0.0080385102 -235.19445 0 3045500 -235.19445 -235.19445 1.1636005e-07 -0.00015697261 -2.4600741e-05 0.00018192244 -235.19445 0 3045600 -235.19445 -235.19445 2.1320743e-06 -5.7366971e-06 2.9832579e-05 -1.7699659e-05 -235.19445 0 3045700 -235.19445 -235.19445 -2.1302258e-07 -5.0683655e-06 -2.30108e-06 6.7303777e-06 -235.19445 0 3045724 -235.19445 -235.19445 9.6037158e-07 2.9571066e-06 -7.191483e-07 6.4315643e-07 -235.19445 0 Loop time of 3.09926 on 1 procs for 4924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.179375327 -235.194447221 -235.194447221 Force two-norm initial, final = 1.22406 1.08398e-08 Force max component initial, final = 1.06704 6.34759e-09 Final line search alpha, max atom move = 0.5 3.1738e-09 Iterations, force evaluations = 4924 9852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1902 | 1.1902 | 1.1902 | 0.0 | 38.40 Neigh | 1.4286 | 1.4286 | 1.4286 | 0.0 | 46.10 Comm | 0.21124 | 0.21124 | 0.21124 | 0.0 | 6.82 Output | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.03 Modify | 0.0041828 | 0.0041828 | 0.0041828 | 0.0 | 0.13 Other | | 0.2641 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 7155 Dangerous builds = 6423 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3045724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3045724 -235.19237 -235.19237 279.09303 191.97676 229.79004 415.51229 -235.19237 0 3045800 -235.19514 -235.19514 -53.401497 -59.495501 -60.878155 -39.830836 -235.19514 0 3045900 -235.19519 -235.19519 3.7648176 2.26512 2.0751721 6.9541608 -235.19519 0 3046000 -235.19521 -235.19521 -4.9215249 -5.9773626 -6.1770929 -2.6101193 -235.19521 0 3046100 -235.19531 -235.19531 -2.6293266 -1.8662846 -1.7769682 -4.2447271 -235.19531 0 3046200 -235.19537 -235.19537 -7.3953045 -4.6198677 -4.1814128 -13.384633 -235.19537 0 3046300 -235.19539 -235.19539 -0.81186668 -1.0746916 0.57080041 -1.9317089 -235.19539 0 3046400 -235.1954 -235.1954 -0.10040654 -0.1302112 -0.17568771 0.0046792932 -235.1954 0 3046500 -235.1954 -235.1954 -0.068153525 0.37278067 -0.080602962 -0.49663828 -235.1954 0 3046600 -235.1954 -235.1954 -0.025185227 -0.026333706 -0.023504347 -0.025717628 -235.1954 0 3046700 -235.1954 -235.1954 -0.0010441185 0.00520659 -0.001343449 -0.0069954965 -235.1954 0 3046800 -235.1954 -235.1954 0.0014258048 0.0010581378 0.0013458381 0.0018734386 -235.1954 0 3046900 -235.1954 -235.1954 0.00037653565 0.0003627121 0.00035580592 0.00041108893 -235.1954 0 3047000 -235.1954 -235.1954 6.1330693e-07 7.0655401e-07 1.5794941e-06 -4.4612735e-07 -235.1954 0 3047100 -235.1954 -235.1954 2.3400768e-09 3.7675541e-09 3.2758282e-08 -2.9505606e-08 -235.1954 0 3047123 -235.1954 -235.1954 1.6064447e-08 -1.4864459e-08 2.4435011e-09 6.0614298e-08 -235.1954 0 Loop time of 0.596224 on 1 procs for 1399 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192373983 -235.195398766 -235.195398766 Force two-norm initial, final = 1.10578 1.34272e-10 Force max component initial, final = 0.892246 1.30157e-10 Final line search alpha, max atom move = 1 1.30157e-10 Iterations, force evaluations = 1399 2796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33791 | 0.33791 | 0.33791 | 0.0 | 56.68 Neigh | 0.14682 | 0.14682 | 0.14682 | 0.0 | 24.62 Comm | 0.035156 | 0.035156 | 0.035156 | 0.0 | 5.90 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.04 Modify | 0.0013015 | 0.0013015 | 0.0013015 | 0.0 | 0.22 Other | | 0.07478 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 726 Dangerous builds = 626 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3047123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3047123 -235.19533 -235.19533 281.86196 208.41668 236.47769 400.69151 -235.19533 0 3047200 -235.19767 -235.19767 -4.1931682 -3.6367049 -3.6125384 -5.3302612 -235.19767 0 3047300 -235.19768 -235.19768 -1.5384913 -3.2504214 -3.3925101 2.0274578 -235.19768 0 3047400 -235.19769 -235.19769 2.818582 3.5489204 3.6208111 1.2860144 -235.19769 0 3047500 -235.19771 -235.19771 -6.9614604 -11.186644 -11.555875 1.8581373 -235.19771 0 3047600 -235.1978 -235.1978 2.8673283 5.0711863 0.51268473 3.0181138 -235.1978 0 3047700 -235.19781 -235.19781 -0.32470403 0.28740912 -1.3923084 0.1307872 -235.19781 0 3047800 -235.19781 -235.19781 -0.083882455 -0.15277937 -0.062731095 -0.036136901 -235.19781 0 3047900 -235.19781 -235.19781 -0.30254671 -0.27110966 0.20336159 -0.83989207 -235.19781 0 3048000 -235.19781 -235.19781 -0.0024750057 -0.004465758 -0.0031475778 0.00018831887 -235.19781 0 3048065 -235.19781 -235.19781 0.0022251742 0.0074892821 0.0026925323 -0.0035062918 -235.19781 0 Loop time of 0.459436 on 1 procs for 942 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 = -235.195328143 -235.197813803 -235.197813803 Force two-norm initial, final = 1.10018 1.88962e-05 Force max component initial, final = 0.860743 1.60949e-05 Final line search alpha, max atom move = 1 1.60949e-05 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22665 | 0.22665 | 0.22665 | 0.0 | 49.33 Neigh | 0.15223 | 0.15223 | 0.15223 | 0.0 | 33.13 Comm | 0.028672 | 0.028672 | 0.028672 | 0.0 | 6.24 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.04 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.18 Other | | 0.05088 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 726 Dangerous builds = 625 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3048065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3048065 -235.19882 -235.19882 273.96841 212.09429 230.02412 379.78683 -235.19882 0 3048100 -235.20051 -235.20051 -10.864024 -15.64401 -11.634156 -5.3139059 -235.20051 0 3048200 -235.20061 -235.20061 -5.2624731 -1.6971224 -1.5729255 -12.517371 -235.20061 0 3048300 -235.20067 -235.20067 5.7308121 3.1505776 3.0633318 10.978527 -235.20067 0 3048400 -235.20071 -235.20071 -7.1086149 -8.8147505 -8.9002606 -3.6108335 -235.20071 0 3048500 -235.20074 -235.20074 -5.1448163 -4.5655158 -4.5576431 -6.3112901 -235.20074 0 3048600 -235.20076 -235.20076 -1.95878 -4.1493549 -4.2391537 2.5121688 -235.20076 0 3048700 -235.20077 -235.20077 2.5051014 3.5866409 3.6338642 0.29479905 -235.20077 0 3048800 -235.20085 -235.20085 -16.560599 -19.253348 -19.398722 -11.029727 -235.20085 0 3048900 -235.2009 -235.2009 -2.3731255 -2.937391 -4.7578968 0.57591127 -235.2009 0 3049000 -235.20091 -235.20091 0.18365695 0.76281652 -0.075640031 -0.13620564 -235.20091 0 3049100 -235.20091 -235.20091 0.040541334 0.0090847536 0.070348681 0.042190568 -235.20091 0 3049200 -235.20091 -235.20091 0.00050823816 0.00066134394 -0.00027980339 0.0011431739 -235.20091 0 3049238 -235.20091 -235.20091 0.0035011182 0.0034986558 0.0031493192 0.0038553796 -235.20091 0 Loop time of 0.660339 on 1 procs for 1173 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198823613 -235.200913023 -235.200913023 Force two-norm initial, final = 1.06194 1.30883e-05 Force max component initial, final = 0.816136 8.28593e-06 Final line search alpha, max atom move = 1 8.28593e-06 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28542 | 0.28542 | 0.28542 | 0.0 | 43.22 Neigh | 0.25785 | 0.25785 | 0.25785 | 0.0 | 39.05 Comm | 0.039463 | 0.039463 | 0.039463 | 0.0 | 5.98 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.13 Other | | 0.07653 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1312 Dangerous builds = 1176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3049238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3049238 -235.20259 -235.20259 247.21505 197.18199 207.99353 336.46962 -235.20259 0 3049300 -235.2038 -235.2038 6.7963123 10.600613 10.656577 -0.86825284 -235.2038 0 3049400 -235.2039 -235.2039 -9.7761768 -8.8432956 -8.8412259 -11.644009 -235.2039 0 3049500 -235.20396 -235.20396 -3.2324204 -6.9200528 -6.9776273 4.200419 -235.20396 0 3049600 -235.20406 -235.20406 -1.5382043 -0.37782775 -0.36110328 -3.8756819 -235.20406 0 3049700 -235.20407 -235.20407 2.6263092 1.5772417 1.5664643 4.7352215 -235.20407 0 3049800 -235.20411 -235.20411 -6.5757002 -12.358501 -12.443727 5.0751268 -235.20411 0 3049900 -235.20414 -235.20414 -0.038589686 -0.10816354 -0.12479004 0.11718453 -235.20414 0 3050000 -235.20415 -235.20415 0.043534344 0.051079372 0.20167523 -0.12215157 -235.20415 0 3050100 -235.20415 -235.20415 -0.048666924 -0.05067749 -0.035528427 -0.059794855 -235.20415 0 3050200 -235.20415 -235.20415 0.010204445 0.010313012 0.014750522 0.0055497997 -235.20415 0 3050242 -235.20415 -235.20415 0.001371606 9.2561528e-05 0.0020386016 0.0019836549 -235.20415 0 Loop time of 0.513161 on 1 procs for 1004 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202590003 -235.204148956 -235.204148956 Force two-norm initial, final = 0.953973 9.31955e-06 Force max component initial, final = 0.723303 4.38324e-06 Final line search alpha, max atom move = 1 4.38324e-06 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22476 | 0.22476 | 0.22476 | 0.0 | 43.80 Neigh | 0.20373 | 0.20373 | 0.20373 | 0.0 | 39.70 Comm | 0.034074 | 0.034074 | 0.034074 | 0.0 | 6.64 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.15 Other | | 0.04968 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1025 Dangerous builds = 925 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3050242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3050242 -235.20611 -235.20611 203.7633 166.11507 172.22781 272.94703 -235.20611 0 3050300 -235.20691 -235.20691 -3.6744607 -8.1596077 -8.1631836 5.2994092 -235.20691 0 3050400 -235.20695 -235.20695 3.1055684 4.9710591 4.9729389 -0.62729281 -235.20695 0 3050500 -235.20698 -235.20698 -5.1722524 -4.60519 -4.6056943 -6.3058729 -235.20698 0 3050600 -235.20704 -235.20704 -2.9517358 -0.92071067 -0.92063775 -7.0138591 -235.20704 0 3050700 -235.20708 -235.20708 1.8457643 4.0098886 4.0114363 -2.4840319 -235.20708 0 3050800 -235.20709 -235.20709 -0.29069454 0.59377263 -0.66974892 -0.79610732 -235.20709 0 3050900 -235.20709 -235.20709 0.043892157 0.048453969 0.061432529 0.021789972 -235.20709 0 3051000 -235.20709 -235.20709 0.095118469 0.043564044 0.10660187 0.13518949 -235.20709 0 3051100 -235.20709 -235.20709 0.0024311421 -0.0033214475 -0.0045003281 0.015115202 -235.20709 0 3051200 -235.20709 -235.20709 0.0025361359 -0.0079490268 -0.00037608541 0.01593352 -235.20709 0 3051300 -235.20709 -235.20709 0.012010658 0.012032361 0.011549897 0.012449717 -235.20709 0 3051400 -235.20709 -235.20709 0.0002997467 0.00024772221 0.00036054428 0.0002909736 -235.20709 0 3051495 -235.20709 -235.20709 -2.2499961e-08 -3.3274413e-08 -9.6447662e-08 6.2222191e-08 -235.20709 0 Loop time of 0.515236 on 1 procs for 1253 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 = -235.206109846 -235.207093082 -235.207093082 Force two-norm initial, final = 0.783529 4.62434e-10 Force max component initial, final = 0.586933 2.07431e-10 Final line search alpha, max atom move = 0.5 1.03715e-10 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27107 | 0.27107 | 0.27107 | 0.0 | 52.61 Neigh | 0.15316 | 0.15316 | 0.15316 | 0.0 | 29.73 Comm | 0.031676 | 0.031676 | 0.031676 | 0.0 | 6.15 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.04 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.19 Other | | 0.05812 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 788 Dangerous builds = 739 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3051495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3051495 -235.20889 -235.20889 145.10684 121.23934 122.73195 191.34922 -235.20889 0 3051500 -235.20898 -235.20898 -42.722013 -53.224292 -53.184724 -21.757021 -235.20898 0 3051600 -235.20922 -235.20922 -5.6068255 -1.7312125 -1.7343954 -13.354869 -235.20922 0 3051700 -235.20927 -235.20927 4.7774763 2.5547292 2.5572669 9.2204328 -235.20927 0 3051800 -235.20929 -235.20929 -4.8206937 -5.9825022 -5.9793862 -2.5001927 -235.20929 0 3051900 -235.20935 -235.20935 -3.5955255 -2.6193406 -2.6246275 -5.5426084 -235.20935 0 3052000 -235.20936 -235.20936 -0.10328914 -0.15186144 -0.16730557 0.0092995933 -235.20936 0 3052100 -235.20936 -235.20936 0.024599767 0.021189873 0.030125849 0.022483579 -235.20936 0 3052200 -235.20936 -235.20936 -0.026636817 -0.069977416 0.070783528 -0.080716564 -235.20936 0 3052300 -235.20936 -235.20936 0.0070960635 0.0015335049 0.014847593 0.0049070928 -235.20936 0 3052356 -235.20936 -235.20936 0.0067957174 0.0011764288 0.010515924 0.0086947997 -235.20936 0 Loop time of 0.391828 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208889677 -235.20935923 -235.20935923 Force two-norm initial, final = 0.556184 4.74095e-05 Force max component initial, final = 0.411574 2.26215e-05 Final line search alpha, max atom move = 1 2.26215e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18879 | 0.18879 | 0.18879 | 0.0 | 48.18 Neigh | 0.13604 | 0.13604 | 0.13604 | 0.0 | 34.72 Comm | 0.025081 | 0.025081 | 0.025081 | 0.0 | 6.40 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.04 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.18 Other | | 0.04107 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 713 Dangerous builds = 651 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3052356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3052356 -235.21022 -235.21022 61.070409 52.473154 50.828613 79.909462 -235.21022 0 3052400 -235.21027 -235.21027 -6.5552579 -6.007239 -6.0087281 -7.6498067 -235.21027 0 3052500 -235.21029 -235.21029 -1.519285 -3.2993529 -3.2993224 2.0408202 -235.21029 0 3052600 -235.2103 -235.2103 -0.36807039 -0.88490119 -0.8848581 0.66554811 -235.2103 0 3052700 -235.21031 -235.21031 -1.1575871 -1.5626357 -0.24062795 -1.6694977 -235.21031 0 3052800 -235.21031 -235.21031 -0.00074361663 0.10627434 -0.05906603 -0.049439157 -235.21031 0 3052900 -235.21031 -235.21031 0.021282525 0.028504596 0.020410069 0.014932909 -235.21031 0 3052965 -235.21031 -235.21031 -0.015742576 -0.012232095 -0.025651955 -0.0093436787 -235.21031 0 Loop time of 0.271801 on 1 procs for 609 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 = -235.210224963 -235.210307375 -235.210307375 Force two-norm initial, final = 0.233796 6.97729e-05 Force max component initial, final = 0.171909 5.51881e-05 Final line search alpha, max atom move = 1 5.51881e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14076 | 0.14076 | 0.14076 | 0.0 | 51.79 Neigh | 0.082649 | 0.082649 | 0.082649 | 0.0 | 30.41 Comm | 0.016775 | 0.016775 | 0.016775 | 0.0 | 6.17 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.19 Other | | 0.03101 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 414 Dangerous builds = 376 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3052965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3052965 -235.2096 -235.2096 -44.097874 -38.195751 -36.672678 -57.425193 -235.2096 0 3053000 -235.20964 -235.20964 0.71648772 1.772351 2.6158474 -2.2387352 -235.20964 0 3053100 -235.20964 -235.20964 -0.90382817 -1.0319879 -0.91205601 -0.76744059 -235.20964 0 3053200 -235.20964 -235.20964 -0.13735674 -0.079071471 -0.15640297 -0.17659579 -235.20964 0 3053300 -235.20964 -235.20964 -0.023542956 -0.0020692949 -0.034641551 -0.033918022 -235.20964 0 3053400 -235.20964 -235.20964 -0.0089824123 -0.011274222 -0.0073568009 -0.0083162139 -235.20964 0 3053500 -235.20964 -235.20964 -0.0002589648 -0.00019539716 -0.00031339704 -0.0002681002 -235.20964 0 Loop time of 0.15159 on 1 procs for 535 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 = -235.209601481 -235.209643414 -235.209643414 Force two-norm initial, final = 0.168682 9.85226e-07 Force max component initial, final = 0.123548 6.74233e-07 Final line search alpha, max atom move = 1 6.74233e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11052 | 0.11052 | 0.11052 | 0.0 | 72.91 Neigh | 0.0089753 | 0.0089753 | 0.0089753 | 0.0 | 5.92 Comm | 0.0077491 | 0.0077491 | 0.0077491 | 0.0 | 5.11 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.06 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.28 Other | | 0.02383 | | | 15.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 46 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3053500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3053500 -235.20717 -235.20717 -137.14196 -116.12944 -117.24652 -178.04993 -235.20717 0 3053600 -235.2075 -235.2075 3.3668826 1.4610312 1.4646104 7.1750062 -235.2075 0 3053700 -235.20754 -235.20754 6.2974003 4.5232549 4.5245929 9.8443531 -235.20754 0 3053800 -235.20755 -235.20755 0.87693707 0.056261002 1.7559732 0.81857705 -235.20755 0 3053900 -235.20756 -235.20756 0.17050726 -0.12320901 0.11600426 0.51872654 -235.20756 0 3054000 -235.20756 -235.20756 0.017838901 0.022667214 0.0052989999 0.025550491 -235.20756 0 3054100 -235.20756 -235.20756 0.033493012 -0.022280586 0.08556062 0.037199003 -235.20756 0 3054200 -235.20756 -235.20756 0.026653715 0.047555473 -0.012760536 0.04516621 -235.20756 0 3054253 -235.20756 -235.20756 -0.011608742 -0.018582577 -0.0072653581 -0.008978291 -235.20756 0 Loop time of 0.321086 on 1 procs for 753 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20716833 -235.207558675 -235.207558675 Force two-norm initial, final = 0.524055 6.10344e-05 Force max component initial, final = 0.383047 3.99728e-05 Final line search alpha, max atom move = 1 3.99728e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17963 | 0.17963 | 0.17963 | 0.0 | 55.94 Neigh | 0.080455 | 0.080455 | 0.080455 | 0.0 | 25.06 Comm | 0.019381 | 0.019381 | 0.019381 | 0.0 | 6.04 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.04 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.21 Other | | 0.04082 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 395 Dangerous builds = 359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3054253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3054253 -235.20383 -235.20383 -201.34873 -166.73883 -173.75303 -263.55432 -235.20383 0 3054300 -235.20444 -235.20444 -3.1821372 -10.747639 -10.818564 12.019791 -235.20444 0 3054400 -235.20455 -235.20455 2.9762455 6.1996187 6.2368393 -3.5077214 -235.20455 0 3054500 -235.20459 -235.20459 -6.0016731 -5.5979484 -5.5996754 -6.8073956 -235.20459 0 3054600 -235.20461 -235.20461 -1.0612324 -3.2890586 -3.312817 3.4181784 -235.20461 0 3054700 -235.20463 -235.20463 2.6039194 3.5334176 3.5462039 0.7321366 -235.20463 0 3054800 -235.20464 -235.20464 -2.8770761 -2.2232927 -2.2193071 -4.1886284 -235.20464 0 3054900 -235.20464 -235.20464 -1.5097646 -2.9826525 -2.999682 1.4530407 -235.20464 0 3055000 -235.2047 -235.2047 -4.0807548 -6.1934567 -6.2206516 0.17184396 -235.2047 0 3055100 -235.2047 -235.2047 -0.59864689 -0.37354438 -0.43651524 -0.98588105 -235.2047 0 3055200 -235.2047 -235.2047 -0.04579374 0.012032683 -0.055523797 -0.093890105 -235.2047 0 3055300 -235.2047 -235.2047 -0.022577765 -0.068857309 -0.00021959575 0.0013436083 -235.2047 0 3055400 -235.2047 -235.2047 0.0077483278 0.0079969042 0.0072800273 0.0079680519 -235.2047 0 3055500 -235.2047 -235.2047 0.0066145153 0.0052688703 0.0066409144 0.0079337612 -235.2047 0 3055591 -235.2047 -235.2047 -0.0051127353 -0.0054767359 -0.0048416535 -0.0050198165 -235.2047 0 Loop time of 0.705187 on 1 procs for 1338 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203826798 -235.2047035 -235.2047035 Force two-norm initial, final = 0.770535 2.04607e-05 Force max component initial, final = 0.566902 1.17781e-05 Final line search alpha, max atom move = 1 1.17781e-05 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31168 | 0.31168 | 0.31168 | 0.0 | 44.20 Neigh | 0.27395 | 0.27395 | 0.27395 | 0.0 | 38.85 Comm | 0.046924 | 0.046924 | 0.046924 | 0.0 | 6.65 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.03 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.16 Other | | 0.07131 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 1310 Dangerous builds = 1225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3055591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3055591 -235.20007 -235.20007 -247.09709 -200.70675 -213.87088 -326.71365 -235.20007 0 3055600 -235.20044 -235.20044 -61.32431 -74.191843 -74.499842 -35.281245 -235.20044 0 3055700 -235.20112 -235.20112 -11.000184 -5.3743681 -5.2193552 -22.406828 -235.20112 0 3055800 -235.20126 -235.20126 10.00647 8.2259522 8.201509 13.591949 -235.20126 0 3055900 -235.20132 -235.20132 -8.3906641 -10.704543 -10.799155 -3.6682943 -235.20132 0 3056000 -235.20135 -235.20135 -3.3414044 -1.2981472 -1.2390133 -7.4870526 -235.20135 0 3056100 -235.20137 -235.20137 4.9781891 3.9694728 3.9505112 7.0145831 -235.20137 0 3056200 -235.20139 -235.20139 -5.0507522 -6.353973 -6.4090508 -2.3892326 -235.20139 0 3056300 -235.20147 -235.20147 -0.81528216 0.072950047 0.10142825 -2.6202248 -235.20147 0 3056400 -235.20149 -235.20149 -0.65523772 -0.37400608 -0.69046143 -0.90124565 -235.20149 0 3056500 -235.20149 -235.20149 -0.15049821 -0.41316214 0.064918362 -0.10325084 -235.20149 0 3056600 -235.20149 -235.20149 0.015127641 0.006314567 -0.010273744 0.049342099 -235.20149 0 3056700 -235.20149 -235.20149 -0.059175838 -0.070948941 -0.035399711 -0.071178863 -235.20149 0 3056800 -235.20149 -235.20149 -0.0015392083 0.0050394413 -0.010006096 0.00034902975 -235.20149 0 3056900 -235.20149 -235.20149 -0.00070291425 -0.00037476162 -0.00079276149 -0.00094121964 -235.20149 0 3056907 -235.20149 -235.20149 0.0047395741 0.0035906987 0.0065864894 0.0040415342 -235.20149 0 Loop time of 0.705365 on 1 procs for 1316 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200074513 -235.201491372 -235.201491372 Force two-norm initial, final = 0.947456 1.84736e-05 Force max component initial, final = 0.702585 1.41612e-05 Final line search alpha, max atom move = 1 1.41612e-05 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30645 | 0.30645 | 0.30645 | 0.0 | 43.45 Neigh | 0.28032 | 0.28032 | 0.28032 | 0.0 | 39.74 Comm | 0.046812 | 0.046812 | 0.046812 | 0.0 | 6.64 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.03 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.16 Other | | 0.0704 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 1358 Dangerous builds = 1299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3056907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3056907 -235.19644 -235.19644 -272.80095 -215.11348 -237.73106 -365.5583 -235.19644 0 3057000 -235.19767 -235.19767 -30.313321 -38.450064 -39.151686 -13.338212 -235.19767 0 3057100 -235.19797 -235.19797 -9.7626659 -3.9865022 -3.6227956 -21.6787 -235.19797 0 3057200 -235.19808 -235.19808 8.8725086 6.6094675 6.5034614 13.504597 -235.19808 0 3057300 -235.19813 -235.19813 -7.4004401 -9.1798077 -9.3388891 -3.6826234 -235.19813 0 3057400 -235.19815 -235.19815 -3.3863596 -1.2320643 -1.0936176 -7.8333971 -235.19815 0 3057500 -235.19817 -235.19817 3.8484003 2.3813813 2.2988073 6.8650123 -235.19817 0 3057600 -235.19819 -235.19819 -4.5483298 -5.609414 -5.7058269 -2.3297487 -235.19819 0 3057700 -235.19831 -235.19831 -3.3821969 -5.481133 -5.7074885 1.0420308 -235.19831 0 3057800 -235.19833 -235.19833 -0.12416717 0.34668634 -0.23943871 -0.47974913 -235.19833 0 3057900 -235.19833 -235.19833 -0.10077995 -0.11008047 -0.12849363 -0.063765735 -235.19833 0 3058000 -235.19833 -235.19833 0.087457486 0.041347045 0.17533193 0.045693482 -235.19833 0 3058100 -235.19833 -235.19833 0.031921883 0.034633486 0.04517057 0.015961592 -235.19833 0 3058200 -235.19833 -235.19833 0.0047824205 0.0079652693 0.0051785111 0.0012034811 -235.19833 0 3058300 -235.19833 -235.19833 0.00078072393 0.0027106382 -0.00074692441 0.00037845805 -235.19833 0 3058398 -235.19833 -235.19833 5.7639224e-05 4.73368e-05 6.6509223e-05 5.9071649e-05 -235.19833 0 Loop time of 0.793066 on 1 procs for 1491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196435015 -235.198331414 -235.198331414 Force two-norm initial, final = 1.04905 2.17508e-07 Force max component initial, final = 0.785881 1.4295e-07 Final line search alpha, max atom move = 1 1.4295e-07 Iterations, force evaluations = 1491 2980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35712 | 0.35712 | 0.35712 | 0.0 | 45.03 Neigh | 0.30081 | 0.30081 | 0.30081 | 0.0 | 37.93 Comm | 0.051953 | 0.051953 | 0.051953 | 0.0 | 6.55 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.03 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.16 Other | | 0.08171 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5817 Ave neighs/atom = 50.1466 Neighbor list builds = 1481 Dangerous builds = 1421 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3058398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3058398 -235.19352 -235.19352 -276.84048 -207.84674 -243.70805 -378.96666 -235.19352 0 3058400 -235.19376 -235.19376 31.061519 82.420857 56.117058 -45.353357 -235.19376 0 3058500 -235.19493 -235.19493 -19.395352 -16.560414 -16.324252 -25.30139 -235.19493 0 3058600 -235.19531 -235.19531 -3.3526789 -10.396869 -11.339743 11.678576 -235.19531 0 3058700 -235.19544 -235.19544 3.1249938 6.073763 6.5088294 -3.2076112 -235.19544 0 3058800 -235.1955 -235.1955 -7.5128567 -6.6006535 -6.5372926 -9.400624 -235.1955 0 3058900 -235.19553 -235.19553 -2.5572451 -5.4231176 -5.8224707 3.5738531 -235.19553 0 3059000 -235.19556 -235.19556 2.5041286 4.0407138 4.272654 -0.80098188 -235.19556 0 3059100 -235.19558 -235.19558 -2.3248453 -3.4252023 -3.5893354 0.040001976 -235.19558 0 3059200 -235.19572 -235.19572 6.2023267 10.041062 10.323779 -1.7578611 -235.19572 0 3059300 -235.19574 -235.19574 -0.25675365 3.0988404 -0.99166782 -2.8774335 -235.19574 0 3059400 -235.19575 -235.19575 -0.40107734 -0.090648416 -0.4243604 -0.6882232 -235.19575 0 3059500 -235.19575 -235.19575 0.22289211 0.34827474 0.1796704 0.14073119 -235.19575 0 3059600 -235.19575 -235.19575 0.024781501 -0.016415087 0.032118725 0.058640865 -235.19575 0 3059700 -235.19575 -235.19575 0.011434626 0.024010147 -0.00024032203 0.010534054 -235.19575 0 3059800 -235.19575 -235.19575 0.073920292 0.015576044 0.14405937 0.062125462 -235.19575 0 3059876 -235.19575 -235.19575 -0.00018514504 -0.00035604271 0.0018226411 -0.0020220336 -235.19575 0 Loop time of 0.795392 on 1 procs for 1478 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 = -235.193518925 -235.195749603 -235.195749603 Force two-norm initial, final = 1.07033 9.8728e-06 Force max component initial, final = 0.814426 4.34514e-06 Final line search alpha, max atom move = 1 4.34514e-06 Iterations, force evaluations = 1478 2956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34627 | 0.34627 | 0.34627 | 0.0 | 43.53 Neigh | 0.31674 | 0.31674 | 0.31674 | 0.0 | 39.82 Comm | 0.053627 | 0.053627 | 0.053627 | 0.0 | 6.74 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.03 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.16 Other | | 0.07727 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 1536 Dangerous builds = 1466 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3059876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3059876 -235.19202 -235.19202 -258.19088 -177.76475 -230.33115 -366.47673 -235.19202 0 3059900 -235.19415 -235.19415 -8.7263868 -10.703103 -8.4977724 -6.9782849 -235.19415 0 3060000 -235.19436 -235.19436 -5.4667329 -6.5770729 -6.8559234 -2.9672023 -235.19436 0 3060100 -235.19439 -235.19439 2.4906267 3.0795762 2.0303105 2.3619935 -235.19439 0 3060200 -235.1944 -235.1944 0.2994196 0.20372891 0.30986332 0.38466657 -235.1944 0 3060300 -235.1944 -235.1944 -0.20017725 -0.14745843 -0.21702046 -0.23605286 -235.1944 0 3060400 -235.1944 -235.1944 -0.0086921753 -0.0025783726 -0.0042126784 -0.019285475 -235.1944 0 3060500 -235.1944 -235.1944 -0.01787304 -0.028748322 -0.019114723 -0.0057560747 -235.1944 0 3060600 -235.1944 -235.1944 -0.00028017482 -0.0046570491 0.0031999095 0.00061661521 -235.1944 0 3060700 -235.1944 -235.1944 -0.0097002186 -0.0076423899 -0.013610101 -0.0078481648 -235.1944 0 3060800 -235.1944 -235.1944 -0.00025973953 -0.00018353955 -0.00026228176 -0.00033339727 -235.1944 0 3060900 -235.1944 -235.1944 -4.8243774e-07 -5.0155354e-06 6.2268112e-06 -2.658589e-06 -235.1944 0 3060991 -235.1944 -235.1944 -2.5155587e-08 -1.5125381e-08 -3.2410646e-08 -2.7930734e-08 -235.1944 0 Loop time of 0.370038 on 1 procs for 1115 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 = -235.192021836 -235.194396296 -235.194396296 Force two-norm initial, final = 1.00928 8.91821e-10 Force max component initial, final = 0.787296 2.21346e-10 Final line search alpha, max atom move = 0.5 1.10673e-10 Iterations, force evaluations = 1115 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24851 | 0.24851 | 0.24851 | 0.0 | 67.16 Neigh | 0.046261 | 0.046261 | 0.046261 | 0.0 | 12.50 Comm | 0.019892 | 0.019892 | 0.019892 | 0.0 | 5.38 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.05 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.24 Other | | 0.0543 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 234 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3060991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3060991 -235.19477 -235.19477 -267.19374 -161.46728 -220.62724 -419.48668 -235.19477 0 3061000 -235.19642 -235.19642 -386.64164 -479.64214 -524.37789 -155.90488 -235.19642 0 3061100 -235.1999 -235.1999 -8.2051255 -16.576588 -18.828599 10.78981 -235.1999 0 3061200 -235.20016 -235.20016 7.3041679 11.803469 13.132708 -3.0236731 -235.20016 0 3061300 -235.20033 -235.20033 -14.175815 -12.480018 -12.277382 -17.770045 -235.20033 0 3061400 -235.20052 -235.20052 -11.495553 -13.851511 -14.611997 -6.0231499 -235.20052 0 3061500 -235.20059 -235.20059 -5.3719555 -2.1933686 -1.490289 -12.432209 -235.20059 0 3061600 -235.20065 -235.20065 6.0002854 3.564905 3.0888161 11.347135 -235.20065 0 3061700 -235.20069 -235.20069 -8.3751623 -10.115816 -10.670119 -4.3395517 -235.20069 0 3061800 -235.20073 -235.20073 -3.9938045 -1.615451 -1.0969885 -9.2689741 -235.20073 0 3061900 -235.20076 -235.20076 4.6044352 2.6883825 2.3109674 8.8139558 -235.20076 0 3062000 -235.20079 -235.20079 -6.6960599 -8.0891423 -8.5306741 -3.4683633 -235.20079 0 3062100 -235.20082 -235.20082 -3.2545688 -1.3095459 -0.88913143 -7.5650291 -235.20082 0 3062200 -235.20084 -235.20084 3.9009483 2.394714 2.1024147 7.2057163 -235.20084 0 3062300 -235.20086 -235.20086 -5.4891983 -6.5783689 -6.9266302 -2.9625959 -235.20086 0 3062400 -235.20088 -235.20088 -2.7102754 -0.98973931 -0.61675659 -6.5243304 -235.20088 0 3062500 -235.2009 -235.2009 3.3229552 2.0187708 1.7633035 6.1867911 -235.2009 0 3062600 -235.20091 -235.20091 -4.7094063 -5.6448024 -5.9438517 -2.5395648 -235.20091 0 3062700 -235.20092 -235.20092 -2.1132225 -0.62566145 -0.29939073 -5.4146152 -235.20092 0 3062800 -235.20094 -235.20094 2.9446895 1.7530045 1.5174817 5.5635823 -235.20094 0 3062900 -235.20095 -235.20095 -4.0980283 -4.927867 -5.1914761 -2.1747417 -235.20095 0 3063000 -235.20096 -235.20096 -1.7021601 -0.38472969 -0.094166877 -4.6275838 -235.20096 0 3063100 -235.20097 -235.20097 2.8023415 1.7331443 1.5248799 5.1490004 -235.20097 0 3063200 -235.20098 -235.20098 -3.4879533 -4.2716225 -4.5141693 -1.6780682 -235.20098 0 3063300 -235.20099 -235.20099 -1.3984595 -0.1891368 0.07943565 -4.0856774 -235.20099 0 3063400 -235.201 -235.201 2.758564 1.8078851 1.6271711 4.8406359 -235.201 0 3063500 -235.20101 -235.20101 -2.9710382 -3.7122363 -3.9359949 -1.2648833 -235.20101 0 3063600 -235.20101 -235.20101 -1.1396644 0.021881213 0.28227481 -3.7231491 -235.20101 0 3063700 -235.20102 -235.20102 2.5287401 1.6189558 1.4443184 4.5229462 -235.20102 0 3063800 -235.20103 -235.20103 -2.5229631 -3.2044196 -3.4064429 -0.95802668 -235.20103 0 3063900 -235.20104 -235.20104 -0.90875765 0.23751054 0.49751257 -3.4612961 -235.20104 0 3064000 -235.20104 -235.20104 2.1769596 1.2776395 1.099662 4.1535774 -235.20104 0 3064100 -235.20119 -235.20119 2.0739792 2.4390174 1.9351277 1.8477923 -235.20119 0 3064200 -235.20122 -235.20122 -0.69048426 -1.3130727 -0.46789301 -0.29048707 -235.20122 0 3064300 -235.20122 -235.20122 0.001524075 -0.012266515 0.010613814 0.0062249265 -235.20122 0 3064400 -235.20322 -235.20322 -7.4492121 -2.8560826 -1.7470234 -17.74453 -235.20322 0 3064500 -235.20334 -235.20334 8.065046 4.2016189 3.2548355 16.738684 -235.20334 0 3064600 -235.20437 -235.20437 -6.0039402 -11.329343 -13.089452 6.4069747 -235.20437 0 3064700 -235.20445 -235.20445 4.3295027 6.3536568 7.0560022 -0.42115105 -235.20445 0 3064800 -235.2045 -235.2045 -7.8891288 -7.1433763 -7.0035331 -9.520477 -235.2045 0 3064900 -235.20454 -235.20454 -3.6665607 -6.8474933 -7.8985824 3.7463937 -235.20454 0 3065000 -235.20458 -235.20458 3.721069 5.4120384 5.9968721 -0.24570347 -235.20458 0 3065100 -235.20463 -235.20463 -8.0036352 -7.2547619 -7.1152051 -9.6409386 -235.20463 0 3065200 -235.20467 -235.20467 -4.034567 -7.5577125 -8.728138 4.1821496 -235.20467 0 3065300 -235.20474 -235.20474 4.1760579 6.0579173 6.7131343 -0.24287782 -235.20474 0 3065400 -235.20479 -235.20479 -9.0091559 -8.1684993 -8.0089074 -10.850061 -235.20479 0 3065500 -235.20485 -235.20485 -4.545161 -8.5160236 -9.8464054 4.7269461 -235.20485 0 3065600 -235.20492 -235.20492 4.7275827 6.8538111 7.6022096 -0.27327263 -235.20492 0 3065700 -235.20498 -235.20498 -10.035233 -9.1 -8.9165204 -12.089178 -235.20498 0 3065800 -235.20505 -235.20505 -5.0056956 -9.3927295 -10.885561 5.2612038 -235.20505 0 3065900 -235.20513 -235.20513 5.1694888 7.4794097 8.3075362 -0.27847966 -235.20513 0 3065992 -235.20775 -235.20775 0.0008198781 10.500383 15.774075 -26.271999 -235.20775 0 Loop time of 3.468 on 1 procs for 5001 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.194765677 -235.207746895 -235.207752509 Force two-norm initial, final = 1.08247 0.0697828 Force max component initial, final = 0.900846 0.0563538 Final line search alpha, max atom move = 0.117198 0.00660455 Iterations, force evaluations = 5001 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2644 | 1.2644 | 1.2644 | 0.0 | 36.46 Neigh | 1.6679 | 1.6679 | 1.6679 | 0.0 | 48.09 Comm | 0.24278 | 0.24278 | 0.24278 | 0.0 | 7.00 Output | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.03 Modify | 0.0045471 | 0.0045471 | 0.0045471 | 0.0 | 0.13 Other | | 0.2874 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5880 Ave neighs/atom = 50.6897 Neighbor list builds = 7931 Dangerous builds = 7140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3065992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3065992 -235.23282 -235.23282 -250.5306 -134.18776 -180.37855 -437.0255 -235.23282 0 3066000 -235.2342 -235.2342 34.611836 93.99355 95.228151 -85.386193 -235.2342 0 3066100 -235.23574 -235.23574 -31.993098 -29.068391 -27.782365 -39.128538 -235.23574 0 3066200 -235.23624 -235.23624 -10.773829 -19.352526 -24.837303 11.868341 -235.23624 0 3066300 -235.23651 -235.23651 9.1896184 12.565977 14.827329 0.17554921 -235.23651 0 3066400 -235.23693 -235.23693 9.8794982 6.0548737 3.8380982 19.745523 -235.23693 0 3066500 -235.23705 -235.23705 -13.87441 -16.563923 -18.46934 -6.5899675 -235.23705 0 3066600 -235.23716 -235.23716 -5.5495515 -2.4610068 -0.6623202 -13.525327 -235.23716 0 3066700 -235.23726 -235.23726 7.7536649 4.5988127 2.7672995 15.894883 -235.23726 0 3066800 -235.23734 -235.23734 -11.697708 -13.952962 -15.545729 -5.5944328 -235.23734 0 3066900 -235.23742 -235.23742 -4.7360829 -2.0981869 -0.57550451 -11.534557 -235.23742 0 3067000 -235.23749 -235.23749 6.6327488 3.886149 2.2999216 13.712176 -235.23749 0 3067100 -235.23756 -235.23756 -10.289336 -12.264162 -13.652332 -4.9515142 -235.23756 0 3067200 -235.23762 -235.23762 -4.2095098 -1.8654926 -0.52421795 -10.238819 -235.23762 0 3067300 -235.23767 -235.23767 5.8812661 3.4100617 1.9942488 12.239488 -235.23767 0 3067400 -235.23772 -235.23772 -9.327622 -11.11122 -12.357325 -4.5143207 -235.23772 0 3067500 -235.23777 -235.23777 -3.8503892 -1.7066716 -0.48958677 -9.3549094 -235.23777 0 3067600 -235.23782 -235.23782 5.3633261 3.0841758 1.7894042 11.216398 -235.23782 0 3067700 -235.23787 -235.23787 -8.6559511 -10.305976 -11.450554 -4.2113234 -235.23787 0 3067800 -235.23791 -235.23791 -3.6049472 -1.5971268 -0.47006833 -8.7476466 -235.23791 0 3067900 -235.23795 -235.23795 5.0002285 2.8535015 1.6492327 10.497951 -235.23795 0 3068000 -235.23799 -235.23799 -8.1902665 -9.7476285 -10.818525 -4.0046459 -235.23799 0 3068100 -235.23803 -235.23803 -3.4395362 -1.5230791 -0.45955681 -8.3359728 -235.23803 0 3068200 -235.23807 -235.23807 4.7477044 2.6909875 1.5520779 10.000048 -235.23807 0 3068300 -235.23811 -235.23811 -7.8806705 -9.3765065 -10.39429 -3.8712148 -235.23811 0 3068400 -235.23814 -235.23814 -3.3340425 -1.4739756 -0.45573081 -8.0724212 -235.23814 0 3068500 -235.23818 -235.23818 4.5835791 2.5801167 1.4864489 9.6841716 -235.23818 0 3068600 -235.23821 -235.23821 -7.6990607 -9.1581036 -10.140358 -3.79872 -235.23821 0 3068700 -235.23825 -235.23825 -3.2822703 -1.450109 -0.45932379 -7.9373781 -235.23825 0 3068800 -235.23828 -235.23828 4.4882765 2.5144643 1.4509308 9.4994344 -235.23828 0 3068900 -235.23831 -235.23831 -7.6065469 -9.0461909 -10.004981 -3.7684693 -235.23831 0 3069000 -235.23835 -235.23835 -3.2641082 -1.4403006 -0.46644439 -7.8855797 -235.23835 0 3069100 -235.23838 -235.23838 4.4417123 2.4766699 1.4309378 9.417529 -235.23838 0 3069200 -235.23842 -235.23842 -7.5894729 -9.024254 -9.9696778 -3.774487 -235.23842 0 3069300 -235.23845 -235.23845 -3.2773208 -1.4450641 -0.47766844 -7.9092298 -235.23845 0 3069400 -235.23848 -235.23848 4.4364734 2.4650526 1.4278887 9.4164791 -235.23848 0 3069500 -235.23852 -235.23852 -7.628654 -9.0695281 -10.008652 -3.8077822 -235.23852 0 3069600 -235.23855 -235.23855 -3.3130472 -1.459431 -0.49265227 -7.9870583 -235.23855 0 3069700 -235.23859 -235.23859 4.4592892 2.467767 1.4331244 9.4769762 -235.23859 0 3069800 -235.23862 -235.23862 -7.7138861 -9.169836 -10.108338 -3.8634842 -235.23862 0 3069900 -235.23865 -235.23865 -3.3675512 -1.4817017 -0.51046374 -8.1104883 -235.23865 0 3070000 -235.23869 -235.23869 4.5081399 2.485389 1.4483426 9.5906879 -235.23869 0 3070100 -235.23873 -235.23873 -7.8413294 -9.3206196 -10.262979 -3.9403899 -235.23873 0 3070200 -235.23876 -235.23876 -3.4403458 -1.5114641 -0.53193163 -8.2776417 -235.23876 0 3070300 -235.2388 -235.2388 4.5800955 2.5149797 1.4726626 9.752644 -235.2388 0 3070400 -235.23884 -235.23884 -8.0060387 -9.5161312 -10.465141 -4.0368442 -235.23884 0 3070500 -235.23887 -235.23887 -3.5315285 -1.5494882 -0.5583137 -8.4867835 -235.23887 0 3070600 -235.23891 -235.23891 4.6708322 2.5553318 1.5050601 9.9521047 -235.23891 0 3070700 -235.23895 -235.23895 -8.2007242 -9.7473368 -10.705943 -4.1488923 -235.23895 0 3070800 -235.23899 -235.23899 -3.6362432 -1.5931011 -0.58715942 -8.728469 -235.23899 0 3070900 -235.23903 -235.23903 4.7780311 2.604307 1.5433169 10.18647 -235.23903 0 3070992 -235.23907 -235.23907 -3.7186658 -1.6288058 -0.61111135 -8.9160804 -235.23907 0 Loop time of 3.46383 on 1 procs for 5000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.232819054 -235.239066713 -235.239066938 Force two-norm initial, final = 1.06252 0.0231231 Force max component initial, final = 0.938234 0.0191649 Final line search alpha, max atom move = 0.272197 0.00521663 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2508 | 1.2508 | 1.2508 | 0.0 | 36.11 Neigh | 1.6702 | 1.6702 | 1.6702 | 0.0 | 48.22 Comm | 0.24871 | 0.24871 | 0.24871 | 0.0 | 7.18 Output | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.03 Modify | 0.0044756 | 0.0044756 | 0.0044756 | 0.0 | 0.13 Other | | 0.2887 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 8332 Dangerous builds = 7498 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3070992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3070992 -235.27979 -235.27979 -249.61942 -105.59798 -169.68114 -473.57914 -235.27979 0 3071000 -235.29083 -235.29083 -53.059207 -1.7336106 -117.87979 -39.564223 -235.29083 0 3071100 -235.30045 -235.30045 -7.6973948 -13.015448 -17.510404 7.4336684 -235.30045 0 3071200 -235.30059 -235.30059 6.5012052 8.8483465 10.936297 -0.28102766 -235.30059 0 3071300 -235.30072 -235.30072 -12.662543 -11.522733 -10.971856 -15.493039 -235.30072 0 3071400 -235.30183 -235.30183 5.4701809 0.68397897 -2.9556725 18.682236 -235.30183 0 3071500 -235.30186 -235.30186 -6.736467 -7.854302 -8.9444377 -3.4106612 -235.30186 0 3071600 -235.30188 -235.30188 -2.7798583 -1.3565631 -0.28650863 -6.6965032 -235.30188 0 3071700 -235.30191 -235.30191 3.6779231 2.2897418 1.2786222 7.4654052 -235.30191 0 3071800 -235.30193 -235.30193 -5.7621067 -6.6842954 -7.5870079 -3.0150169 -235.30193 0 3071900 -235.30195 -235.30195 -2.6202174 -1.262535 -0.24150487 -6.3566124 -235.30195 0 3072000 -235.30197 -235.30197 3.5108215 2.2804319 1.3908548 6.8611778 -235.30197 0 3072100 -235.30198 -235.30198 -5.3333466 -6.1690379 -6.9902226 -2.8407794 -235.30198 0 3072200 -235.302 -235.302 -2.513876 -1.1998569 -0.21109681 -6.1306744 -235.302 0 3072300 -235.30202 -235.30202 3.3807732 2.2572702 1.449727 6.4353222 -235.30202 0 3072400 -235.30204 -235.30204 -5.0082742 -5.7786781 -6.5379328 -2.7082116 -235.30204 0 3072500 -235.30205 -235.30205 -2.4232878 -1.1464057 -0.18538328 -5.9380745 -235.30205 0 3072600 -235.30207 -235.30207 3.2620618 2.2277393 1.4884081 6.0700379 -235.30207 0 3072700 -235.30208 -235.30208 -4.7284 -5.4443662 -6.1518805 -2.5889533 -235.30208 0 3072800 -235.3021 -235.3021 -2.2781151 -1.0507106 -0.12534949 -5.6582853 -235.3021 0 3072900 -235.30211 -235.30211 3.1107371 2.1180947 1.4076649 5.8064516 -235.30211 0 3073000 -235.30212 -235.30212 -4.4843375 -5.1640591 -5.8355916 -2.4533618 -235.30212 0 3073100 -235.30214 -235.30214 -2.0888055 -0.92285248 -0.041461197 -5.3021027 -235.30214 0 3073200 -235.30215 -235.30215 2.9735231 2.0146029 1.3271865 5.5787799 -235.30215 0 3073300 -235.30216 -235.30216 -4.2499652 -4.8967928 -5.5351943 -2.3179084 -235.30216 0 3073400 -235.30217 -235.30217 -1.9163082 -0.80763739 0.032459632 -4.9737469 -235.30217 0 3073500 -235.30219 -235.30219 2.8518761 1.9267674 1.2629786 5.3658824 -235.30219 0 3073600 -235.3022 -235.3022 -4.0246327 -4.6412991 -5.2490358 -2.1835632 -235.3022 0 3073700 -235.30221 -235.30221 -1.7586002 -0.70373845 0.097487527 -4.6695498 -235.30221 0 3073800 -235.30222 -235.30222 2.7742466 1.8889347 1.2546615 5.1791436 -235.30222 0 3073900 -235.30223 -235.30223 -3.7633731 -4.36147 -4.9470311 -1.981618 -235.30223 0 3074000 -235.30224 -235.30224 -1.6145677 -0.60076309 0.17167756 -4.4146176 -235.30224 0 3074100 -235.30225 -235.30225 2.7719863 1.9401532 1.3485997 5.027206 -235.30225 0 3074200 -235.30226 -235.30226 -3.4911437 -4.0759632 -4.6432018 -1.7542662 -235.30226 0 3074300 -235.30227 -235.30227 -1.4769698 -0.4976683 0.25087869 -4.1841197 -235.30227 0 3074400 -235.30228 -235.30228 2.7067119 1.9111982 1.3468642 4.8620733 -235.30228 0 3074500 -235.30229 -235.30229 -3.2320962 -3.7965589 -4.340185 -1.5595446 -235.30229 0 3074600 -235.3023 -235.3023 -1.3347058 -0.37749083 0.35730727 -3.9839337 -235.3023 0 3074700 -235.3023 -235.3023 2.5996271 1.8278267 1.2794824 4.6915723 -235.3023 0 3074800 -235.30231 -235.30231 -2.9777095 -3.521115 -4.0406247 -1.3713888 -235.30231 0 3074900 -235.30232 -235.30232 -1.1976896 -0.25746393 0.46730692 -3.8029118 -235.30232 0 3075000 -235.30233 -235.30233 2.4904429 1.7402566 1.2062992 4.5247729 -235.30233 0 3075100 -235.30234 -235.30234 -2.7199261 -3.2408449 -3.7349722 -1.1839612 -235.30234 0 3075200 -235.30234 -235.30234 -1.0624791 -0.13151883 0.5893974 -3.6453158 -235.30234 0 3075300 -235.30258 -235.30258 -0.37068849 -1.7035208 -0.91720272 1.508658 -235.30258 0 3075400 -235.30259 -235.30259 -1.113303 -1.1057908 -1.2663045 -0.96781372 -235.30259 0 3075500 -235.30259 -235.30259 -0.16118677 -0.2772274 0.019394153 -0.22572707 -235.30259 0 3075600 -235.30259 -235.30259 -0.013235492 -0.05962592 0.19601128 -0.17609183 -235.30259 0 3075700 -235.30259 -235.30259 0.0019919104 -0.0049200646 0.0031846382 0.0077111577 -235.30259 0 3075800 -235.30259 -235.30259 0.01014517 0.01198443 0.0068339954 0.011617084 -235.30259 0 3075900 -235.30259 -235.30259 0.0011224411 -0.0017040198 0.0028125682 0.0022587749 -235.30259 0 3075993 -235.30259 -235.30259 5.9835224e-06 0.00042882874 -0.00016825175 -0.00024262643 -235.30259 0 Loop time of 3.16682 on 1 procs for 5001 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.279792856 -235.302589615 -235.302589615 Force two-norm initial, final = 1.11937 1.12017e-06 Force max component initial, final = 1.01587 9.18702e-07 Final line search alpha, max atom move = 1 9.18702e-07 Iterations, force evaluations = 5001 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2166 | 1.2166 | 1.2166 | 0.0 | 38.42 Neigh | 1.438 | 1.438 | 1.438 | 0.0 | 45.41 Comm | 0.2295 | 0.2295 | 0.2295 | 0.0 | 7.25 Output | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.03 Modify | 0.0043535 | 0.0043535 | 0.0043535 | 0.0 | 0.14 Other | | 0.2775 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 7108 Dangerous builds = 6379 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3075993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3075993 -235.35798 -235.35798 -138.63602 -36.43593 -70.054072 -309.41806 -235.35798 0 3076000 -235.35853 -235.35853 59.252827 78.664274 91.894474 7.1997336 -235.35853 0 3076100 -235.36008 -235.36008 -29.840399 -27.182485 -25.627978 -36.710732 -235.36008 0 3076200 -235.36043 -235.36043 -7.9468981 -13.220259 -18.819727 8.1992907 -235.36043 0 3076300 -235.36056 -235.36056 4.9370283 6.6360565 8.6091232 -0.43409496 -235.36056 0 3076400 -235.36063 -235.36063 -8.1880659 -7.5029735 -7.0479873 -10.013237 -235.36063 0 3076500 -235.36066 -235.36066 -3.5315313 -5.773208 -8.2310979 3.409712 -235.36066 0 3076600 -235.36069 -235.36069 2.718555 3.6315686 4.7042042 -0.18010775 -235.36069 0 3076700 -235.36072 -235.36072 -9.6222067 -8.8523459 -8.3759367 -11.638338 -235.36072 0 3076800 -235.36086 -235.36086 -2.8141683 -2.4787993 -2.2133579 -3.7503478 -235.36086 0 3076900 -235.36089 -235.36089 -4.7043302 -5.7223398 -8.3590655 -0.031585381 -235.36089 0 3077000 -235.3609 -235.3609 -1.23797 -1.2699515 -1.1624589 -1.2814997 -235.3609 0 3077100 -235.3609 -235.3609 -0.2626679 -0.35460458 -0.26478074 -0.16861839 -235.3609 0 3077200 -235.3609 -235.3609 -0.17367164 -0.33675957 -0.18211109 -0.0021442541 -235.3609 0 3077300 -235.3609 -235.3609 -0.046871898 -0.030674031 -0.033237377 -0.076704287 -235.3609 0 3077400 -235.3609 -235.3609 -0.31438528 0.48354428 -0.35340576 -1.0732944 -235.3609 0 3077500 -235.3609 -235.3609 0.0050001837 0.012458643 0.0033935695 -0.00085166181 -235.3609 0 3077600 -235.3609 -235.3609 0.01797695 0.02251838 0.019330979 0.01208149 -235.3609 0 3077700 -235.3609 -235.3609 0.0054740368 0.0013510588 0.0068672843 0.0082037672 -235.3609 0 3077706 -235.3609 -235.3609 0.0020231927 -0.001747511 0.011303045 -0.0034859564 -235.3609 0 Loop time of 0.853338 on 1 procs for 1713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.357981279 -235.360901667 -235.360901667 Force two-norm initial, final = 0.694865 2.80429e-05 Force max component initial, final = 0.663282 2.42233e-05 Final line search alpha, max atom move = 1 2.42233e-05 Iterations, force evaluations = 1713 3426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40015 | 0.40015 | 0.40015 | 0.0 | 46.89 Neigh | 0.30265 | 0.30265 | 0.30265 | 0.0 | 35.47 Comm | 0.056314 | 0.056314 | 0.056314 | 0.0 | 6.60 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.04 Modify | 0.0015242 | 0.0015242 | 0.0015242 | 0.0 | 0.18 Other | | 0.09239 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1430 Dangerous builds = 1256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3077706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3077706 -235.40459 -235.40459 -127.99868 -76.468377 -50.247774 -257.27988 -235.40459 0 3077800 -235.40595 -235.40595 18.629785 11.852152 6.5142849 37.522919 -235.40595 0 3077900 -235.40624 -235.40624 -16.20576 -18.77415 -21.587008 -8.2561233 -235.40624 0 3078000 -235.40634 -235.40634 -4.8514599 -2.6218019 -0.656573 -11.276005 -235.40634 0 3078100 -235.40639 -235.40639 4.7188779 2.881279 1.3018934 9.9734611 -235.40639 0 3078200 -235.40643 -235.40643 -6.6199971 -7.6542081 -8.8159943 -3.3897888 -235.40643 0 3078300 -235.40645 -235.40645 -2.6421673 -1.3836436 -0.25198405 -6.2908743 -235.40645 0 3078400 -235.40646 -235.40646 3.255527 2.3013947 1.4944874 5.9706988 -235.40646 0 3078500 -235.40658 -235.40658 -2.4305621 -2.919283 -3.4440802 -0.92832307 -235.40658 0 3078600 -235.4066 -235.4066 -0.40306026 -0.41629728 -0.5235786 -0.26930491 -235.4066 0 3078700 -235.4066 -235.4066 0.12616558 -0.058346437 0.35273872 0.084104458 -235.4066 0 3078800 -235.4066 -235.4066 -0.018745712 0.015493054 0.17790022 -0.24963041 -235.4066 0 3078900 -235.4066 -235.4066 0.010023491 0.0061968698 0.017206175 0.006667428 -235.4066 0 3079000 -235.4066 -235.4066 0.0088769275 0.0079845445 0.0059033031 0.012742935 -235.4066 0 3079086 -235.4066 -235.4066 0.0091835752 0.010601365 0.005026228 0.011923133 -235.4066 0 Loop time of 0.725955 on 1 procs for 1380 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.404591764 -235.406604982 -235.406604982 Force two-norm initial, final = 0.593085 3.74105e-05 Force max component initial, final = 0.551388 2.55603e-05 Final line search alpha, max atom move = 1 2.55603e-05 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32165 | 0.32165 | 0.32165 | 0.0 | 44.31 Neigh | 0.28044 | 0.28044 | 0.28044 | 0.0 | 38.63 Comm | 0.048511 | 0.048511 | 0.048511 | 0.0 | 6.68 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.03 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.16 Other | | 0.07396 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1352 Dangerous builds = 1196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3079086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3079086 -235.43746 -235.43746 -93.080201 -72.591742 -8.8986725 -197.75019 -235.43746 0 3079100 -235.43783 -235.43783 -40.650388 -47.506066 -53.191427 -21.253671 -235.43783 0 3079200 -235.43862 -235.43862 -12.534564 -6.4568162 -2.7160046 -28.430871 -235.43862 0 3079300 -235.43884 -235.43884 8.8180582 5.523816 3.4002624 17.530096 -235.43884 0 3079400 -235.43892 -235.43892 -9.2134901 -10.826469 -12.108289 -4.7057128 -235.43892 0 3079500 -235.43896 -235.43896 -3.2966368 -1.7309153 -0.66426485 -7.4947303 -235.43896 0 3079600 -235.43898 -235.43898 3.6327583 2.5290313 1.7941131 6.5751305 -235.43898 0 3079700 -235.439 -235.439 -4.4271307 -5.125796 -5.6970702 -2.4585259 -235.439 0 3079800 -235.43905 -235.43905 -2.411031 -3.461371 -4.2851848 0.51346276 -235.43905 0 3079900 -235.43909 -235.43909 -0.48691099 -0.42913902 -0.3934884 -0.63810554 -235.43909 0 3080000 -235.43911 -235.43911 0.5043054 0.46646986 0.53979571 0.50665064 -235.43911 0 3080100 -235.43911 -235.43911 -0.046831395 -0.081337666 0.065125567 -0.12428208 -235.43911 0 3080200 -235.43911 -235.43911 -0.0069540071 -0.037508567 0.014530032 0.0021165142 -235.43911 0 3080300 -235.43911 -235.43911 -0.0035071233 -0.0029105911 -0.017444267 0.0098334878 -235.43911 0 3080400 -235.43911 -235.43911 -0.0017624099 0.00030574592 -0.0012510066 -0.0043419691 -235.43911 0 3080467 -235.43911 -235.43911 0.0063001475 0.0053827008 0.0058789073 0.0076388345 -235.43911 0 Loop time of 0.686701 on 1 procs for 1381 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 = -235.437459664 -235.439105569 -235.439105569 Force two-norm initial, final = 0.459514 2.56262e-05 Force max component initial, final = 0.423714 1.63727e-05 Final line search alpha, max atom move = 1 1.63727e-05 Iterations, force evaluations = 1381 2762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30782 | 0.30782 | 0.30782 | 0.0 | 44.83 Neigh | 0.26235 | 0.26235 | 0.26235 | 0.0 | 38.20 Comm | 0.045371 | 0.045371 | 0.045371 | 0.0 | 6.61 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.03 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.17 Other | | 0.06974 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 1298 Dangerous builds = 1152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3080467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3080467 -235.45853 -235.45853 -69.524829 -58.291923 10.42764 -160.7102 -235.45853 0 3080500 -235.46008 -235.46008 -8.6424922 -13.662069 -11.770782 -0.4946254 -235.46008 0 3080600 -235.46014 -235.46014 -3.4724845 -3.0045651 -2.7848751 -4.6280133 -235.46014 0 3080700 -235.46015 -235.46015 -1.3257275 -2.564569 -3.2159776 1.8033641 -235.46015 0 3080800 -235.46016 -235.46016 2.6344746 3.1983278 3.5057658 1.1993301 -235.46016 0 3080900 -235.46017 -235.46017 -2.4802916 -1.9350182 -1.6660968 -3.83976 -235.46017 0 3081000 -235.46022 -235.46022 -13.728714 -13.168597 -12.441704 -15.575839 -235.46022 0 3081100 -235.46024 -235.46024 1.3899542 0.99487015 1.6597216 1.5152708 -235.46024 0 3081200 -235.46024 -235.46024 -0.11356459 -0.42497845 -0.21555285 0.29983754 -235.46024 0 3081300 -235.46024 -235.46024 0.0024014023 -0.0075676215 -0.0037709096 0.018542738 -235.46024 0 3081400 -235.46024 -235.46024 -0.00074056725 -0.0057396547 -0.00045958781 0.0039775407 -235.46024 0 3081500 -235.46024 -235.46024 -0.013307035 -0.01335551 -0.011624463 -0.014941131 -235.46024 0 3081600 -235.46024 -235.46024 -0.00048044509 0.00020945077 -0.00060495016 -0.0010458359 -235.46024 0 3081623 -235.46024 -235.46024 0.002498322 0.0030477438 0.0019178811 0.0025293412 -235.46024 0 Loop time of 0.550236 on 1 procs for 1156 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 = -235.458534191 -235.460243144 -235.460243144 Force two-norm initial, final = 0.375239 9.66524e-06 Force max component initial, final = 0.344295 6.52842e-06 Final line search alpha, max atom move = 1 6.52842e-06 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27095 | 0.27095 | 0.27095 | 0.0 | 49.24 Neigh | 0.18116 | 0.18116 | 0.18116 | 0.0 | 32.92 Comm | 0.035216 | 0.035216 | 0.035216 | 0.0 | 6.40 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.04 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.18 Other | | 0.0617 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5838 Ave neighs/atom = 50.3276 Neighbor list builds = 868 Dangerous builds = 753 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3081623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3081623 -235.47125 -235.47125 -53.071661 -44.467206 16.459773 -131.20755 -235.47125 0 3081700 -235.47293 -235.47293 -7.2553896 -5.7597482 -5.2862951 -10.720126 -235.47293 0 3081800 -235.47296 -235.47296 -2.0386166 -4.1905521 -4.9219436 2.9966458 -235.47296 0 3081900 -235.47298 -235.47298 2.0768758 3.3671196 3.7968346 -0.93332696 -235.47298 0 3082000 -235.473 -235.473 -4.0856847 -3.548424 -3.3733832 -5.3352471 -235.473 0 3082100 -235.47301 -235.47301 -1.6620351 -3.1113101 -3.6160918 1.7412965 -235.47301 0 3082200 -235.47302 -235.47302 2.1961161 2.9901602 3.2628217 0.33536632 -235.47302 0 3082300 -235.47303 -235.47303 -2.7376917 -2.2477128 -2.0820279 -3.8833344 -235.47303 0 3082400 -235.47312 -235.47312 -4.3142934 -4.2332172 -4.1985456 -4.5111174 -235.47312 0 3082500 -235.47313 -235.47313 0.81847771 2.1484577 -0.69266205 0.99963745 -235.47313 0 3082600 -235.47313 -235.47313 -0.068342518 -0.10393059 0.013327109 -0.11442407 -235.47313 0 3082700 -235.47313 -235.47313 0.0034123295 0.0015967807 0.00058878152 0.0080514262 -235.47313 0 3082800 -235.47313 -235.47313 0.00016915838 0.00021896718 0.00013240691 0.00015610106 -235.47313 0 3082833 -235.47313 -235.47313 1.6648983e-05 0.00010972565 2.5504724e-05 -8.5283426e-05 -235.47313 0 Loop time of 0.640992 on 1 procs for 1210 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471249247 -235.473126839 -235.473126839 Force two-norm initial, final = 0.307245 3.07462e-07 Force max component initial, final = 0.281054 2.34985e-07 Final line search alpha, max atom move = 1 2.34985e-07 Iterations, force evaluations = 1210 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27469 | 0.27469 | 0.27469 | 0.0 | 42.85 Neigh | 0.25911 | 0.25911 | 0.25911 | 0.0 | 40.42 Comm | 0.043885 | 0.043885 | 0.043885 | 0.0 | 6.85 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.03 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.16 Other | | 0.06208 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 1303 Dangerous builds = 1172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3082833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3082833 -235.47825 -235.47825 -32.482636 -33.656379 18.094192 -81.885721 -235.47825 0 3082900 -235.47913 -235.47913 -2.8390741 0.18304155 1.7990787 -10.499342 -235.47913 0 3083000 -235.47918 -235.47918 -0.11838016 0.22530127 -0.72195286 0.14151109 -235.47918 0 3083100 -235.47919 -235.47919 -0.023908166 -0.041013098 -0.030989046 0.00027764545 -235.47919 0 3083200 -235.47919 -235.47919 -0.0081807101 -0.0084165595 -0.0079489256 -0.0081766451 -235.47919 0 3083300 -235.47919 -235.47919 0.00096314282 0.0035843939 -0.0020231313 0.0013281659 -235.47919 0 3083400 -235.47919 -235.47919 -0.0073825145 -0.0066671015 -0.0075389119 -0.0079415302 -235.47919 0 3083435 -235.47919 -235.47919 -0.0015927753 -0.0015225274 -0.0016088639 -0.0016469345 -235.47919 0 Loop time of 0.183936 on 1 procs for 602 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 = -235.47824808 -235.479185628 -235.479185628 Force two-norm initial, final = 0.19917 6.15267e-06 Force max component initial, final = 0.175377 3.52831e-06 Final line search alpha, max atom move = 1 3.52831e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1231 | 0.1231 | 0.1231 | 0.0 | 66.93 Neigh | 0.023077 | 0.023077 | 0.023077 | 0.0 | 12.55 Comm | 0.010152 | 0.010152 | 0.010152 | 0.0 | 5.52 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.05 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.24 Other | | 0.02707 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5791 ave 5791 max 5791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5791 Ave neighs/atom = 49.9224 Neighbor list builds = 118 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3083435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3083435 -235.47814 -235.47814 8.1200393 -18.667028 25.450702 17.576444 -235.47814 0 3083500 -235.47818 -235.47818 0.1730139 0.26487315 -0.010012519 0.26418108 -235.47818 0 3083600 -235.47818 -235.47818 -0.060108637 -0.17432905 -0.28244756 0.27645071 -235.47818 0 3083700 -235.47818 -235.47818 -0.072635963 0.046243919 -0.075833103 -0.1883187 -235.47818 0 3083772 -235.47818 -235.47818 -0.0020586062 -0.0017363638 -0.0031065792 -0.0013328755 -235.47818 0 Loop time of 0.0957949 on 1 procs for 337 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 = -235.478139816 -235.478179729 -235.478179729 Force two-norm initial, final = 0.0779159 1.27027e-05 Force max component initial, final = 0.0545016 6.65178e-06 Final line search alpha, max atom move = 1 6.65178e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066586 | 0.066586 | 0.066586 | 0.0 | 69.51 Neigh | 0.0087848 | 0.0087848 | 0.0087848 | 0.0 | 9.17 Comm | 0.0052233 | 0.0052233 | 0.0052233 | 0.0 | 5.45 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.05 Modify | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.26 Other | | 0.0149 | | | 15.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5792 ave 5792 max 5792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5792 Ave neighs/atom = 49.931 Neighbor list builds = 48 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3083772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3083772 -235.47301 -235.47301 18.100708 -22.845784 15.024339 62.12357 -235.47301 0 3083800 -235.47327 -235.47327 7.1369512 10.959596 9.8720356 0.57922159 -235.47327 0 3083900 -235.4734 -235.4734 -9.5821781 -8.4967768 -8.7641889 -11.485569 -235.4734 0 3084000 -235.47344 -235.47344 -2.1662272 -5.0772578 -4.4666939 3.04527 -235.47344 0 3084100 -235.47346 -235.47346 2.0620735 3.3280649 3.0530572 -0.19490174 -235.47346 0 3084200 -235.47349 -235.47349 -0.11651015 -0.24874951 -0.37382132 0.27304037 -235.47349 0 3084300 -235.4735 -235.4735 -0.15827341 0.26368502 -0.61124607 -0.12725917 -235.4735 0 3084400 -235.4735 -235.4735 -0.10122515 -0.062721548 -0.16205761 -0.078896296 -235.4735 0 3084500 -235.4735 -235.4735 -0.075949976 -0.13321227 -0.055769454 -0.038868208 -235.4735 0 3084597 -235.4735 -235.4735 -0.017424912 -0.0096228498 -0.031001944 -0.011649942 -235.4735 0 Loop time of 0.36458 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473013011 -235.473496912 -235.473496912 Force two-norm initial, final = 0.151031 7.40016e-05 Force max component initial, final = 0.133038 6.63948e-05 Final line search alpha, max atom move = 1 6.63948e-05 Iterations, force evaluations = 825 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17921 | 0.17921 | 0.17921 | 0.0 | 49.16 Neigh | 0.11975 | 0.11975 | 0.11975 | 0.0 | 32.85 Comm | 0.023609 | 0.023609 | 0.023609 | 0.0 | 6.48 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.04 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.18 Other | | 0.04121 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 656 Dangerous builds = 578 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3084597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3084597 -235.46459 -235.46459 -19.359397 -68.58442 -4.2492871 14.755516 -235.46459 0 3084600 -235.46462 -235.46462 -13.401443 -9.128156 -10.924506 -20.151667 -235.46462 0 3084700 -235.46473 -235.46473 -1.8280141 -4.0922485 -3.4041948 2.012401 -235.46473 0 3084800 -235.46474 -235.46474 -0.031920294 1.0002349 0.68545473 -1.7814505 -235.46474 0 3084900 -235.46474 -235.46474 -0.028297384 -0.063450765 -0.0083475153 -0.013093873 -235.46474 0 3085000 -235.46474 -235.46474 0.047791788 0.061439762 0.036990318 0.044945284 -235.46474 0 3085100 -235.46474 -235.46474 0.0054027886 0.0026339218 0.0099233736 0.0036510703 -235.46474 0 3085200 -235.46474 -235.46474 0.0019349534 0.0023829359 0.0014405842 0.0019813403 -235.46474 0 3085249 -235.46474 -235.46474 -0.00035979382 0.0007593236 -0.0012722646 -0.00056644043 -235.46474 0 Loop time of 0.300986 on 1 procs for 652 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.464590283 -235.464741863 -235.464741863 Force two-norm initial, final = 0.152597 4.34485e-06 Force max component initial, final = 0.146882 2.72421e-06 Final line search alpha, max atom move = 1 2.72421e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17026 | 0.17026 | 0.17026 | 0.0 | 56.57 Neigh | 0.070156 | 0.070156 | 0.070156 | 0.0 | 23.31 Comm | 0.018377 | 0.018377 | 0.018377 | 0.0 | 6.11 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.05 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.21 Other | | 0.0414 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 336 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3085249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3085249 -235.46683 -235.46683 -12.095991 -2.6568493 -7.1759827 -26.45514 -235.46683 0 3085300 -235.46685 -235.46685 -1.981351 -5.0413277 -4.1263767 3.2236513 -235.46685 0 3085400 -235.46687 -235.46687 2.3780935 3.2920367 3.0220371 0.82020676 -235.46687 0 3085500 -235.46688 -235.46688 0.056408419 0.013484879 0.10435969 0.05138069 -235.46688 0 3085600 -235.46688 -235.46688 0.026169423 0.04107624 0.038834149 -0.0014021194 -235.46688 0 3085700 -235.46688 -235.46688 0.0041941299 -0.0021121147 -0.0003388034 0.015033308 -235.46688 0 3085800 -235.46688 -235.46688 0.00083266512 0.0014625644 -0.0030868072 0.0041222381 -235.46688 0 3085900 -235.46688 -235.46688 0.010283008 0.015402399 0.006157489 0.0092891368 -235.46688 0 3086000 -235.46688 -235.46688 0.0048788104 0.0086422709 0.0029954581 0.0029987023 -235.46688 0 3086064 -235.46688 -235.46688 0.0002950362 0.00055435896 -0.000414291 0.00074504064 -235.46688 0 Loop time of 0.312851 on 1 procs for 815 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.466833267 -235.466877917 -235.466877917 Force two-norm initial, final = 0.0604641 2.4854e-06 Force max component initial, final = 0.0566538 1.59559e-06 Final line search alpha, max atom move = 1 1.59559e-06 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1849 | 0.1849 | 0.1849 | 0.0 | 59.10 Neigh | 0.066579 | 0.066579 | 0.066579 | 0.0 | 21.28 Comm | 0.018153 | 0.018153 | 0.018153 | 0.0 | 5.80 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.04 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.23 Other | | 0.04238 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 330 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3086064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3086064 -235.4512 -235.4512 -60.341962 -124.569 -21.204749 -35.252133 -235.4512 0 3086100 -235.45129 -235.45129 0.4380864 2.2665608 1.4402128 -2.3925144 -235.45129 0 3086200 -235.4513 -235.4513 0.019409574 -0.1091578 0.2901783 -0.12279178 -235.4513 0 3086300 -235.45131 -235.45131 -0.057196727 -0.05889679 -0.057410438 -0.055282953 -235.45131 0 3086400 -235.45131 -235.45131 0.030847787 0.0038152942 0.024226392 0.064501673 -235.45131 0 3086500 -235.45131 -235.45131 0.010036759 0.020553967 0.004737771 0.0048185393 -235.45131 0 3086600 -235.45131 -235.45131 0.00019801285 0.00024132623 0.00020806781 0.00014464451 -235.45131 0 3086700 -235.45131 -235.45131 4.1444588e-07 3.7071181e-07 1.1351245e-08 8.6127459e-07 -235.45131 0 3086773 -235.45131 -235.45131 -9.5441653e-10 -4.131797e-09 6.9449165e-09 -5.6763691e-09 -235.45131 0 Loop time of 0.19301 on 1 procs for 709 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 = -235.451201266 -235.451305016 -235.451305016 Force two-norm initial, final = 0.281156 1.2148e-10 Force max component initial, final = 0.266759 3.14874e-11 Final line search alpha, max atom move = 1 3.14874e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14112 | 0.14112 | 0.14112 | 0.0 | 73.12 Neigh | 0.0094328 | 0.0094328 | 0.0094328 | 0.0 | 4.89 Comm | 0.010187 | 0.010187 | 0.010187 | 0.0 | 5.28 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.05 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.27 Other | | 0.03163 | | | 16.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 50 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3086773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3086773 -235.4265 -235.4265 -86.847647 -160.93508 -38.368686 -61.23918 -235.4265 0 3086800 -235.42664 -235.42664 0.65881814 2.1585093 1.3035058 -1.4855607 -235.42664 0 3086900 -235.42666 -235.42666 0.78494491 0.85932466 0.30200103 1.1935091 -235.42666 0 3087000 -235.42666 -235.42666 -0.27783226 -0.27809842 -0.0050281106 -0.55037024 -235.42666 0 3087100 -235.42666 -235.42666 -0.095974881 -0.21569491 0.0090739831 -0.081303713 -235.42666 0 3087162 -235.42666 -235.42666 -0.0069303959 -0.0063967416 -0.0072006715 -0.0071937747 -235.42666 0 Loop time of 0.112255 on 1 procs for 389 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.426496179 -235.426658409 -235.426658409 Force two-norm initial, final = 0.377908 2.65179e-05 Force max component initial, final = 0.344587 1.54094e-05 Final line search alpha, max atom move = 1 1.54094e-05 Iterations, force evaluations = 389 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076669 | 0.076669 | 0.076669 | 0.0 | 68.30 Neigh | 0.012037 | 0.012037 | 0.012037 | 0.0 | 10.72 Comm | 0.0060689 | 0.0060689 | 0.0060689 | 0.0 | 5.41 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.06 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.26 Other | | 0.01712 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3087162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3087162 -235.39435 -235.39435 -81.064672 -150.1384 -50.118403 -42.937216 -235.39435 0 3087200 -235.39451 -235.39451 0.27722816 0.96491518 -0.077268674 -0.055962012 -235.39451 0 3087300 -235.39452 -235.39452 -1.2024083 -0.89921591 -1.2068921 -1.501117 -235.39452 0 3087400 -235.39452 -235.39452 0.025475888 0.039008261 0.037429359 -9.9549971e-06 -235.39452 0 3087500 -235.39452 -235.39452 0.039552539 0.061767048 0.052950637 0.0039399336 -235.39452 0 3087600 -235.39452 -235.39452 0.0053081981 0.0047389596 0.0033916585 0.0077939763 -235.39452 0 3087666 -235.39452 -235.39452 0.0094321571 0.0063173814 0.01266419 0.0093148998 -235.39452 0 Loop time of 0.150688 on 1 procs for 504 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.394348591 -235.39451606 -235.39451606 Force two-norm initial, final = 0.351716 3.68071e-05 Force max component initial, final = 0.32141 2.71004e-05 Final line search alpha, max atom move = 1 2.71004e-05 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10785 | 0.10785 | 0.10785 | 0.0 | 71.57 Neigh | 0.010784 | 0.010784 | 0.010784 | 0.0 | 7.16 Comm | 0.007899 | 0.007899 | 0.007899 | 0.0 | 5.24 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.05 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.27 Other | | 0.02367 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 62 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3087666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3087666 -235.36073 -235.36073 -34.157902 -74.006509 -50.403424 21.936227 -235.36073 0 3087700 -235.36095 -235.36095 13.049505 21.31175 15.418765 2.4179999 -235.36095 0 3087800 -235.36115 -235.36115 -10.699321 -8.9964591 -10.148226 -12.953277 -235.36115 0 3087900 -235.36119 -235.36119 -2.8703225 -6.608335 -4.1066161 2.1039837 -235.36119 0 3088000 -235.3612 -235.3612 3.3222632 4.169003 3.5659464 2.2318402 -235.3612 0 3088100 -235.36121 -235.36121 -0.047657388 0.097903199 -0.21524897 -0.025626394 -235.36121 0 3088200 -235.36121 -235.36121 -0.0089890907 0.0087247465 -0.037212801 0.001520782 -235.36121 0 3088300 -235.36121 -235.36121 -0.00098038092 -0.0054727596 -0.0021530525 0.0046846693 -235.36121 0 3088400 -235.36121 -235.36121 -0.0017719455 -0.0027474468 0.0018072836 -0.0043756734 -235.36121 0 3088500 -235.36121 -235.36121 2.8779489e-06 -7.2627205e-05 3.2235723e-05 4.9025329e-05 -235.36121 0 3088597 -235.36121 -235.36121 0.00086828919 5.9995037e-05 0.0010461049 0.0014987676 -235.36121 0 Loop time of 0.37809 on 1 procs for 931 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.3607256 -235.361207722 -235.361207722 Force two-norm initial, final = 0.20406 3.95873e-06 Force max component initial, final = 0.158402 3.20693e-06 Final line search alpha, max atom move = 1 3.20693e-06 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19681 | 0.19681 | 0.19681 | 0.0 | 52.05 Neigh | 0.1131 | 0.1131 | 0.1131 | 0.0 | 29.91 Comm | 0.023705 | 0.023705 | 0.023705 | 0.0 | 6.27 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.19 Other | | 0.0436 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 596 Dangerous builds = 531 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3088597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3088597 -235.33694 -235.33694 22.058359 31.070018 -53.720991 88.82605 -235.33694 0 3088600 -235.33706 -235.33706 -0.056453464 9.9049955 2.9890152 -13.063371 -235.33706 0 3088700 -235.33841 -235.33841 -9.6404287 -12.858261 -10.9618 -5.1012252 -235.33841 0 3088800 -235.33845 -235.33845 -2.6216414 0.052739818 -1.5114578 -6.4062061 -235.33845 0 3088900 -235.33847 -235.33847 3.198442 0.95647908 2.2714418 6.3674051 -235.33847 0 3089000 -235.33848 -235.33848 -4.2258434 -5.519329 -4.7735118 -2.3846895 -235.33848 0 3089100 -235.33849 -235.33849 -1.4629865 0.34475142 -0.71769134 -4.0160195 -235.33849 0 3089200 -235.3385 -235.3385 2.5445661 1.2025354 1.9821499 4.4490131 -235.3385 0 3089300 -235.33851 -235.33851 -2.089026 -2.9431221 -2.4539621 -0.8699939 -235.33851 0 3089400 -235.33856 -235.33856 0.04767511 -1.5385668 -0.29987885 1.981471 -235.33856 0 3089500 -235.33857 -235.33857 -0.45243504 -0.29750947 -0.58894361 -0.47085205 -235.33857 0 3089600 -235.33857 -235.33857 -0.021955281 -0.021406769 -0.046915418 0.0024563447 -235.33857 0 3089700 -235.33857 -235.33857 0.064066172 0.11400264 0.020235689 0.057960186 -235.33857 0 3089800 -235.33857 -235.33857 0.0070821789 -0.012576997 0.015281685 0.018541848 -235.33857 0 3089856 -235.33857 -235.33857 0.0079298607 0.022112599 0.0048338969 -0.0031569135 -235.33857 0 Loop time of 0.65423 on 1 procs for 1259 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.336944623 -235.338573976 -235.338573976 Force two-norm initial, final = 0.24477 5.09518e-05 Force max component initial, final = 0.19011 4.73021e-05 Final line search alpha, max atom move = 1 4.73021e-05 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28526 | 0.28526 | 0.28526 | 0.0 | 43.60 Neigh | 0.25958 | 0.25958 | 0.25958 | 0.0 | 39.68 Comm | 0.043902 | 0.043902 | 0.043902 | 0.0 | 6.71 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.16 Other | | 0.06423 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 1302 Dangerous builds = 1155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3089856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3089856 -235.33708 -235.33708 7.058416 11.409416 -4.7226123 14.488444 -235.33708 0 3089900 -235.3371 -235.3371 -2.112543 -0.12539341 -1.3085749 -4.9036606 -235.3371 0 3090000 -235.33711 -235.33711 2.4920626 1.3312301 1.9700358 4.1749218 -235.33711 0 3090100 -235.33712 -235.33712 1.1911309 1.0523779 2.2883292 0.23268575 -235.33712 0 3090200 -235.33712 -235.33712 0.044524589 0.041954881 0.047860728 0.043758157 -235.33712 0 3090284 -235.33712 -235.33712 0.00010565722 0.0015651817 0.0020965287 -0.0033447388 -235.33712 0 Loop time of 0.210988 on 1 procs for 428 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.33708474 -235.337116692 -235.337116692 Force two-norm initial, final = 0.0419016 1.62835e-05 Force max component initial, final = 0.0310138 7.15962e-06 Final line search alpha, max atom move = 1 7.15962e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1087 | 0.1087 | 0.1087 | 0.0 | 51.52 Neigh | 0.06372 | 0.06372 | 0.06372 | 0.0 | 30.20 Comm | 0.013084 | 0.013084 | 0.013084 | 0.0 | 6.20 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.20 Other | | 0.025 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 285 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3090284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3090284 -235.35525 -235.35525 -47.972297 -72.230405 44.376305 -116.06279 -235.35525 0 3090300 -235.35659 -235.35659 -55.362128 -87.13337 -99.539065 20.586053 -235.35659 0 3090400 -235.35724 -235.35724 2.3070597 4.0299281 2.8657103 0.0255406 -235.35724 0 3090500 -235.35725 -235.35725 -3.4567032 -2.707607 -3.1875251 -4.4749774 -235.35725 0 3090600 -235.35726 -235.35726 -1.3987253 -3.6921248 -2.1688149 1.6647639 -235.35726 0 3090700 -235.35733 -235.35733 8.8409711 7.373714 7.5547242 11.594475 -235.35733 0 3090800 -235.35734 -235.35734 0.0060052475 0.047631959 0.1251542 -0.15477041 -235.35734 0 3090900 -235.35735 -235.35735 0.060767971 -0.067526946 0.11805822 0.13177264 -235.35735 0 3091000 -235.35735 -235.35735 0.26506367 0.2752595 0.30546152 0.21446998 -235.35735 0 3091100 -235.35735 -235.35735 -0.011095377 -0.00063496605 -0.0038665876 -0.028784576 -235.35735 0 3091200 -235.35735 -235.35735 -0.00020217423 0.00054120036 -0.00046460005 -0.00068312301 -235.35735 0 3091300 -235.35735 -235.35735 1.6269251e-05 0.00016922739 6.2976026e-05 -0.00018339566 -235.35735 0 3091400 -235.35735 -235.35735 1.221153e-06 4.349716e-06 -7.2891132e-06 6.6028561e-06 -235.35735 0 3091500 -235.35735 -235.35735 7.0816007e-08 6.6901283e-08 5.3126907e-08 9.2419829e-08 -235.35735 0 3091521 -235.35735 -235.35735 -2.6668589e-08 -9.0948897e-08 4.5762182e-08 -3.4819052e-08 -235.35735 0 Loop time of 0.4859 on 1 procs for 1237 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.355251138 -235.35734583 -235.35734583 Force two-norm initial, final = 0.32037 2.31138e-10 Force max component initial, final = 0.248451 1.948e-10 Final line search alpha, max atom move = 1 1.948e-10 Iterations, force evaluations = 1237 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27236 | 0.27236 | 0.27236 | 0.0 | 56.05 Neigh | 0.12375 | 0.12375 | 0.12375 | 0.0 | 25.47 Comm | 0.028836 | 0.028836 | 0.028836 | 0.0 | 5.93 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.05 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.22 Other | | 0.05969 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 653 Dangerous builds = 562 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3091521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3091521 -235.38938 -235.38938 16.72874 44.753304 48.59622 -43.163304 -235.38938 0 3091600 -235.3899 -235.3899 8.7967056 14.80571 10.938448 0.64595944 -235.3899 0 3091700 -235.39001 -235.39001 -7.7723672 -6.6002803 -7.2524298 -9.4643915 -235.39001 0 3091800 -235.39003 -235.39003 -1.5138098 -4.0077462 -2.3514191 1.8177358 -235.39003 0 3091900 -235.39004 -235.39004 -0.24629817 -0.60442401 -0.3657077 0.23123722 -235.39004 0 3092000 -235.39004 -235.39004 0.062474272 0.17622453 -0.13685269 0.14805097 -235.39004 0 3092100 -235.39004 -235.39004 0.053418656 0.062222771 0.012639873 0.085393323 -235.39004 0 3092200 -235.39004 -235.39004 0.022416638 0.025256458 0.016411265 0.025582192 -235.39004 0 3092300 -235.39004 -235.39004 -0.00085568191 -0.0018725182 -0.00064031888 -5.4208661e-05 -235.39004 0 3092400 -235.39004 -235.39004 -0.0010997053 -0.0001796112 2.6578781e-05 -0.0031460834 -235.39004 0 3092500 -235.39004 -235.39004 -0.00038445525 -0.00082629395 -0.00066970967 0.00034263787 -235.39004 0 3092600 -235.39004 -235.39004 -0.00015866423 0.00034928219 0.00027222215 -0.001097497 -235.39004 0 3092700 -235.39004 -235.39004 1.1003227e-05 1.2821894e-05 1.2164564e-05 8.0232248e-06 -235.39004 0 3092741 -235.39004 -235.39004 5.6112119e-07 -7.0292721e-06 7.8013183e-07 7.9325039e-06 -235.39004 0 Loop time of 0.529904 on 1 procs for 1220 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 = -235.389380773 -235.390041149 -235.390041149 Force two-norm initial, final = 0.179749 2.29358e-08 Force max component initial, final = 0.104009 1.69828e-08 Final line search alpha, max atom move = 1 1.69828e-08 Iterations, force evaluations = 1220 2439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30056 | 0.30056 | 0.30056 | 0.0 | 56.72 Neigh | 0.12679 | 0.12679 | 0.12679 | 0.0 | 23.93 Comm | 0.031744 | 0.031744 | 0.031744 | 0.0 | 5.99 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.04 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.22 Other | | 0.06945 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 610 Dangerous builds = 536 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3092741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3092741 -235.42266 -235.42266 76.380313 141.82469 50.765592 36.550657 -235.42266 0 3092800 -235.42282 -235.42282 4.8852317 6.6031136 6.2311901 1.8213915 -235.42282 0 3092900 -235.42283 -235.42283 -1.5376249 -0.56028036 -2.0569874 -1.9956068 -235.42283 0 3093000 -235.42283 -235.42283 -0.20831479 -0.19040336 -0.25528812 -0.17925288 -235.42283 0 3093100 -235.42283 -235.42283 -0.057184539 0.060425156 -0.11117941 -0.12079936 -235.42283 0 3093200 -235.42283 -235.42283 0.011001506 -0.0070033169 0.024447077 0.015560757 -235.42283 0 3093300 -235.42283 -235.42283 0.010898455 0.0019208713 0.013196011 0.017578484 -235.42283 0 3093400 -235.42283 -235.42283 0.0060614776 -0.0031888211 0.0099012378 0.011472016 -235.42283 0 3093500 -235.42283 -235.42283 -0.00066186506 0.0073324378 -0.0021489308 -0.0071691022 -235.42283 0 3093600 -235.42283 -235.42283 -0.00078278017 -0.00078827689 -0.0011282705 -0.00043179315 -235.42283 0 3093696 -235.42283 -235.42283 -1.6818342e-05 -1.99284e-05 -1.4753947e-05 -1.5772679e-05 -235.42283 0 Loop time of 0.287598 on 1 procs for 955 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 = -235.422658393 -235.422827947 -235.422827947 Force two-norm initial, final = 0.332594 6.69178e-08 Force max component initial, final = 0.303554 4.26386e-08 Final line search alpha, max atom move = 1 4.26386e-08 Iterations, force evaluations = 955 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2099 | 0.2099 | 0.2099 | 0.0 | 72.98 Neigh | 0.014373 | 0.014373 | 0.014373 | 0.0 | 5.00 Comm | 0.015053 | 0.015053 | 0.015053 | 0.0 | 5.23 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.05 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.26 Other | | 0.04737 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3093696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3093696 -235.44848 -235.44848 85.557656 160.24077 37.516325 58.915872 -235.44848 0 3093700 -235.44857 -235.44857 -2.7819204 -3.3111244 -1.8893691 -3.1452677 -235.44857 0 3093800 -235.44863 -235.44863 -0.83088388 -0.77301413 -2.8349991 1.1153616 -235.44863 0 3093900 -235.44864 -235.44864 -2.4067481 -2.3772514 -1.6963436 -3.1466494 -235.44864 0 3094000 -235.44864 -235.44864 -0.44617728 -0.80572347 -0.28888878 -0.24391958 -235.44864 0 3094100 -235.44864 -235.44864 0.0042151719 0.0084743993 -0.0011608658 0.0053319822 -235.44864 0 3094200 -235.44864 -235.44864 -0.00047462288 -0.0080862997 -6.2882566e-05 0.0067253136 -235.44864 0 3094300 -235.44864 -235.44864 -0.0018766092 -0.012848464 0.00062438884 0.0065942475 -235.44864 0 3094324 -235.44864 -235.44864 -0.0012950074 0.0023130483 -0.0065435167 0.00034544629 -235.44864 0 Loop time of 0.187555 on 1 procs for 628 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.448476127 -235.448637593 -235.448637593 Force two-norm initial, final = 0.374374 1.61378e-05 Force max component initial, final = 0.343028 1.40153e-05 Final line search alpha, max atom move = 1 1.40153e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13144 | 0.13144 | 0.13144 | 0.0 | 70.08 Neigh | 0.016152 | 0.016152 | 0.016152 | 0.0 | 8.61 Comm | 0.010056 | 0.010056 | 0.010056 | 0.0 | 5.36 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.06 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.25 Other | | 0.02932 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3094324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3094324 -235.46524 -235.46524 63.287565 128.90824 21.817266 39.137188 -235.46524 0 3094400 -235.46534 -235.46534 0.23342754 0.3196665 0.50510532 -0.12448919 -235.46534 0 3094500 -235.46535 -235.46535 0.12918179 0.36831048 -0.11627112 0.13550601 -235.46535 0 3094600 -235.46535 -235.46535 0.089379877 0.061793601 0.19749294 0.0088530939 -235.46535 0 3094700 -235.46535 -235.46535 -0.16878254 -0.17064128 -0.16475722 -0.17094911 -235.46535 0 3094800 -235.46535 -235.46535 -0.024429901 -0.027162312 -0.02416898 -0.021958412 -235.46535 0 3094842 -235.46535 -235.46535 -0.0020432212 -0.0090725591 -0.00094360479 0.0038865004 -235.46535 0 Loop time of 0.156114 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.465237839 -235.465346599 -235.465346599 Force two-norm initial, final = 0.292385 2.16418e-05 Force max component initial, final = 0.276006 1.94171e-05 Final line search alpha, max atom move = 1 1.94171e-05 Iterations, force evaluations = 518 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10889 | 0.10889 | 0.10889 | 0.0 | 69.75 Neigh | 0.013379 | 0.013379 | 0.013379 | 0.0 | 8.57 Comm | 0.0084624 | 0.0084624 | 0.0084624 | 0.0 | 5.42 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.05 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.25 Other | | 0.02492 | | | 15.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3094842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3094842 -235.47426 -235.47426 26.342073 76.084602 6.9364649 -3.9948467 -235.47426 0 3094900 -235.47435 -235.47435 6.3265668 3.5877782 4.1555473 11.236375 -235.47435 0 3095000 -235.47438 -235.47438 -5.2320146 -6.4181091 -6.1662365 -3.111698 -235.47438 0 3095100 -235.47439 -235.47439 -0.8190725 0.57756451 0.29264369 -3.3274257 -235.47439 0 3095200 -235.4744 -235.4744 0.019224409 0.059285839 -0.045696589 0.044083978 -235.4744 0 3095300 -235.4744 -235.4744 -0.00061179274 0.0014601298 -0.0025413048 -0.0007542032 -235.4744 0 3095400 -235.4744 -235.4744 -0.00014981865 9.5919795e-05 -0.00036182214 -0.00018355361 -235.4744 0 3095500 -235.4744 -235.4744 -2.4038443e-05 -1.6976741e-05 -3.33223e-05 -2.1816289e-05 -235.4744 0 3095554 -235.4744 -235.4744 2.285682e-08 9.2651444e-07 8.0587775e-07 -1.6638217e-06 -235.4744 0 Loop time of 0.308075 on 1 procs for 712 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.474264382 -235.474397979 -235.474397979 Force two-norm initial, final = 0.165165 9.10055e-09 Force max component initial, final = 0.16293 3.56378e-09 Final line search alpha, max atom move = 0.5 1.78189e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15424 | 0.15424 | 0.15424 | 0.0 | 50.06 Neigh | 0.099928 | 0.099928 | 0.099928 | 0.0 | 32.44 Comm | 0.019374 | 0.019374 | 0.019374 | 0.0 | 6.29 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.18 Other | | 0.03386 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 512 Dangerous builds = 480 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3095554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3095554 -235.47869 -235.47869 -7.830954 28.297643 -7.8251578 -43.965347 -235.47869 0 3095600 -235.47882 -235.47882 14.363809 10.784011 11.272775 21.034641 -235.47882 0 3095700 -235.47897 -235.47897 -11.057573 -14.229889 -13.835479 -5.1073505 -235.47897 0 3095800 -235.47903 -235.47903 -4.0254371 -1.1143677 -1.4803986 -9.481545 -235.47903 0 3095900 -235.47908 -235.47908 -5.1170474 -6.7518773 -7.0190779 -1.5801871 -235.47908 0 3096000 -235.47909 -235.47909 0.018116164 0.012898852 0.011294096 0.030155543 -235.47909 0 3096100 -235.47909 -235.47909 -0.0028478757 -0.017097822 0.0017712812 0.006782914 -235.47909 0 3096182 -235.47909 -235.47909 -0.0070263657 -0.0023539719 -0.01148634 -0.0072387855 -235.47909 0 Loop time of 0.311446 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 = -235.478685405 -235.47908883 -235.47908883 Force two-norm initial, final = 0.117902 3.04711e-05 Force max component initial, final = 0.0941544 2.45975e-05 Final line search alpha, max atom move = 1 2.45975e-05 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14018 | 0.14018 | 0.14018 | 0.0 | 45.01 Neigh | 0.11947 | 0.11947 | 0.11947 | 0.0 | 38.36 Comm | 0.020429 | 0.020429 | 0.020429 | 0.0 | 6.56 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.16 Other | | 0.03079 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 620 Dangerous builds = 591 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3096182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3096182 -235.48012 -235.48012 -6.1857662 20.212031 -20.347553 -18.421776 -235.48012 0 3096200 -235.48017 -235.48017 1.2762665 -0.98056938 3.179452 1.629917 -235.48017 0 3096300 -235.48017 -235.48017 -0.054091094 -0.094715566 0.023367236 -0.090924953 -235.48017 0 3096400 -235.48017 -235.48017 0.044115956 0.059180373 -0.035514476 0.10868197 -235.48017 0 3096500 -235.48017 -235.48017 0.0046447015 0.0018442569 0.0039428897 0.0081469577 -235.48017 0 3096586 -235.48017 -235.48017 -1.2176744e-06 -5.0289269e-07 -2.2738182e-05 1.9588051e-05 -235.48017 0 Loop time of 0.11852 on 1 procs for 404 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.480115746 -235.480174381 -235.480174381 Force two-norm initial, final = 0.0739491 1.5212e-07 Force max component initial, final = 0.0435735 4.86986e-08 Final line search alpha, max atom move = 1 4.86986e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087313 | 0.087313 | 0.087313 | 0.0 | 73.67 Neigh | 0.0058918 | 0.0058918 | 0.0058918 | 0.0 | 4.97 Comm | 0.0060492 | 0.0060492 | 0.0060492 | 0.0 | 5.10 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.06 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.28 Other | | 0.01886 | | | 15.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5798 ave 5798 max 5798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5798 Ave neighs/atom = 49.9828 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3096586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3096586 -235.47339 -235.47339 40.620207 44.465674 -23.313645 100.70859 -235.47339 0 3096600 -235.47388 -235.47388 -59.981218 -45.715659 -67.103755 -67.124241 -235.47388 0 3096700 -235.4744 -235.4744 -2.0900837 -4.0807792 -4.8660852 2.6766133 -235.4744 0 3096800 -235.47442 -235.47442 2.0203425 3.120966 3.5677275 -0.62766588 -235.47442 0 3096900 -235.47443 -235.47443 -3.7692987 -3.3131858 -3.1276468 -4.8670634 -235.47443 0 3097000 -235.4745 -235.4745 -8.5487749 -6.7852679 -14.992889 -3.8681679 -235.4745 0 3097100 -235.47452 -235.47452 -1.129596 -1.6601289 -1.1541122 -0.57454687 -235.47452 0 3097200 -235.47452 -235.47452 -1.0368477 -1.6851263 -0.84623064 -0.57918601 -235.47452 0 3097300 -235.47452 -235.47452 0.0092383476 0.0026685354 0.01718248 0.0078640274 -235.47452 0 3097400 -235.47452 -235.47452 -0.00037930217 -0.0076241321 0.0061661319 0.00032009376 -235.47452 0 3097500 -235.47452 -235.47452 -2.6054675e-05 0.0001194178 -0.00033319324 0.00013561141 -235.47452 0 3097600 -235.47452 -235.47452 3.0134684e-07 -1.3250606e-05 -1.377003e-05 2.7924677e-05 -235.47452 0 3097659 -235.47452 -235.47452 2.6112245e-08 6.6444896e-08 -7.309089e-08 8.4982729e-08 -235.47452 0 Loop time of 0.437426 on 1 procs for 1073 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.473385391 -235.474521759 -235.474521759 Force two-norm initial, final = 0.247813 4.66498e-09 Force max component initial, final = 0.215659 1.36013e-09 Final line search alpha, max atom move = 0.5 6.80063e-10 Iterations, force evaluations = 1073 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23482 | 0.23482 | 0.23482 | 0.0 | 53.68 Neigh | 0.1227 | 0.1227 | 0.1227 | 0.0 | 28.05 Comm | 0.027012 | 0.027012 | 0.027012 | 0.0 | 6.18 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.04 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.20 Other | | 0.05185 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 612 Dangerous builds = 525 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3097659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3097659 -235.45997 -235.45997 74.291761 55.566384 -15.314165 182.62306 -235.45997 0 3097700 -235.46216 -235.46216 9.4093222 13.45607 16.091369 -1.3194722 -235.46216 0 3097800 -235.46238 -235.46238 -13.820196 -12.887675 -12.338911 -16.234002 -235.46238 0 3097900 -235.46247 -235.46247 -4.7664504 -8.4240376 -10.531422 4.6561089 -235.46247 0 3098000 -235.46252 -235.46252 2.9785645 4.3939907 5.2204022 -0.67869927 -235.46252 0 3098100 -235.4627 -235.4627 -1.5937992 -1.9325889 -2.1211068 -0.72770182 -235.4627 0 3098200 -235.46274 -235.46274 0.0071588742 -0.12021264 0.57598996 -0.4343007 -235.46274 0 3098300 -235.46274 -235.46274 0.10797824 -0.0040309093 0.10431027 0.22365537 -235.46274 0 3098400 -235.46274 -235.46274 0.026099187 -0.008013788 0.045512416 0.040798933 -235.46274 0 3098500 -235.46274 -235.46274 0.01436268 0.0035812182 0.030038719 0.0094681044 -235.46274 0 3098600 -235.46274 -235.46274 0.0096299252 -0.0003216398 0.018573456 0.010637959 -235.46274 0 3098688 -235.46274 -235.46274 0.0066344238 0.00101032 0.0092412851 0.0096516664 -235.46274 0 Loop time of 0.440721 on 1 procs for 1029 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.459974146 -235.462738684 -235.462738684 Force two-norm initial, final = 0.422388 4.19026e-05 Force max component initial, final = 0.391125 2.06617e-05 Final line search alpha, max atom move = 1 2.06617e-05 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22307 | 0.22307 | 0.22307 | 0.0 | 50.61 Neigh | 0.14034 | 0.14034 | 0.14034 | 0.0 | 31.84 Comm | 0.027564 | 0.027564 | 0.027564 | 0.0 | 6.25 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.04 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.18 Other | | 0.04876 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 746 Dangerous builds = 650 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3098688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3098688 -235.44104 -235.44104 81.248759 58.520041 -14.751354 199.97759 -235.44104 0 3098700 -235.44298 -235.44298 -69.776337 -5.5815602 -128.5732 -75.174251 -235.44298 0 3098800 -235.44328 -235.44328 -0.044826655 -0.31248021 -0.5090791 0.68707934 -235.44328 0 3098900 -235.44329 -235.44329 -0.087650924 -0.68555029 0.37957129 0.04302623 -235.44329 0 3099000 -235.4433 -235.4433 -0.090517749 0.019660674 -0.22169892 -0.069515003 -235.4433 0 3099100 -235.4433 -235.4433 -0.040126162 -0.024763126 -0.064053267 -0.031562092 -235.4433 0 3099200 -235.4433 -235.4433 -0.18313338 -0.2644869 -0.20095733 -0.083955912 -235.4433 0 3099300 -235.4433 -235.4433 -0.0063681507 -0.0099440308 -0.0098296149 0.00066919369 -235.4433 0 3099400 -235.4433 -235.4433 0.051183722 0.041398902 0.045761436 0.066390828 -235.4433 0 3099500 -235.4433 -235.4433 -2.1701114e-05 -0.00051829286 0.00079385296 -0.00034066344 -235.4433 0 3099600 -235.4433 -235.4433 -0.00018173636 -0.00018602401 -0.0001516292 -0.00020755588 -235.4433 0 3099700 -235.4433 -235.4433 -2.4397557e-07 9.0823111e-07 -1.8762645e-07 -1.4525314e-06 -235.4433 0 3099776 -235.4433 -235.4433 -3.4150275e-09 4.3448245e-09 -7.6928852e-09 -6.8970219e-09 -235.4433 0 Loop time of 0.356879 on 1 procs for 1088 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 = -235.441039047 -235.443295896 -235.443295896 Force two-norm initial, final = 0.459362 2.75203e-10 Force max component initial, final = 0.428366 6.28701e-11 Final line search alpha, max atom move = 0.5 3.1435e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24919 | 0.24919 | 0.24919 | 0.0 | 69.82 Neigh | 0.031052 | 0.031052 | 0.031052 | 0.0 | 8.70 Comm | 0.01899 | 0.01899 | 0.01899 | 0.0 | 5.32 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.05 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.26 Other | | 0.05655 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5814 Ave neighs/atom = 50.1207 Neighbor list builds = 135 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3099776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3099776 -235.41079 -235.41079 95.628239 67.173685 -0.96604708 220.67708 -235.41079 0 3099800 -235.41239 -235.41239 -14.194529 -17.345844 -18.362097 -6.8756452 -235.41239 0 3099900 -235.41247 -235.41247 -3.862698 -2.0161109 -0.34786452 -9.2241185 -235.41247 0 3100000 -235.41251 -235.41251 4.159499 2.4599509 0.92039548 9.0981506 -235.41251 0 3100100 -235.41254 -235.41254 -5.8003209 -6.6627441 -7.6496872 -3.0885315 -235.41254 0 3100200 -235.41264 -235.41264 -2.7945904 -1.6481233 -0.64355961 -6.0920883 -235.41264 0 3100300 -235.41266 -235.41266 0.86072722 0.52623774 0.79893032 1.2570136 -235.41266 0 3100400 -235.41266 -235.41266 0.048078958 -0.0066338498 0.17313098 -0.022260255 -235.41266 0 3100500 -235.41267 -235.41267 0.068178674 0.92087449 -0.53570226 -0.1806362 -235.41267 0 3100600 -235.41267 -235.41267 -0.036379998 -0.047958046 -0.043648272 -0.017533675 -235.41267 0 3100700 -235.41267 -235.41267 -0.035809103 -0.034321913 -0.060375743 -0.012729653 -235.41267 0 3100800 -235.41267 -235.41267 -0.031206222 -0.032937936 -0.055841161 -0.0048395681 -235.41267 0 3100900 -235.41267 -235.41267 -0.0085575038 -0.020872526 -0.0081575206 0.0033575353 -235.41267 0 3100924 -235.41267 -235.41267 -0.0083584942 -0.013897599 -0.0083611132 -0.0028167703 -235.41267 0 Loop time of 0.504902 on 1 procs for 1148 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.410792431 -235.412665969 -235.412665969 Force two-norm initial, final = 0.504458 3.59726e-05 Force max component initial, final = 0.472766 2.97766e-05 Final line search alpha, max atom move = 1 2.97766e-05 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26866 | 0.26866 | 0.26866 | 0.0 | 53.21 Neigh | 0.1436 | 0.1436 | 0.1436 | 0.0 | 28.44 Comm | 0.030934 | 0.030934 | 0.030934 | 0.0 | 6.13 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.04 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.21 Other | | 0.06047 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 693 Dangerous builds = 603 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3100924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3100924 -235.36652 -235.36652 124.7962 73.933864 32.699992 267.75475 -235.36652 0 3101000 -235.36848 -235.36848 -2.5213116 -1.2690054 -0.28321858 -6.0117108 -235.36848 0 3101100 -235.3685 -235.3685 2.8275007 2.056216 1.3211416 5.1051443 -235.3685 0 3101200 -235.3685 -235.3685 -2.7010074 -3.1652923 -3.7556582 -1.1820716 -235.3685 0 3101300 -235.36856 -235.36856 -1.5488232 -0.80335588 -0.61959288 -3.2235208 -235.36856 0 3101400 -235.36859 -235.36859 -0.62980753 -0.98378232 -0.045758992 -0.85988127 -235.36859 0 3101500 -235.3686 -235.3686 0.4522098 0.67112056 0.27756206 0.4079468 -235.3686 0 3101600 -235.3686 -235.3686 0.15545747 0.69934706 -0.58900022 0.35602558 -235.3686 0 3101700 -235.3686 -235.3686 0.0076897854 0.086671159 -0.087220525 0.023618723 -235.3686 0 3101800 -235.3686 -235.3686 -0.00043433655 0.00041189792 0.0017311646 -0.0034460722 -235.3686 0 3101900 -235.3686 -235.3686 -0.00031107923 0.00022746902 -0.0012954223 0.00013471555 -235.3686 0 3101988 -235.3686 -235.3686 0.0027274831 0.0022948926 0.0018441528 0.004043404 -235.3686 0 Loop time of 0.465227 on 1 procs for 1064 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.366524533 -235.368598762 -235.368598762 Force two-norm initial, final = 0.608827 1.09374e-05 Force max component initial, final = 0.573708 8.66124e-06 Final line search alpha, max atom move = 1 8.66124e-06 Iterations, force evaluations = 1064 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24956 | 0.24956 | 0.24956 | 0.0 | 53.64 Neigh | 0.12949 | 0.12949 | 0.12949 | 0.0 | 27.83 Comm | 0.02842 | 0.02842 | 0.02842 | 0.0 | 6.11 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.04 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.19 Other | | 0.05668 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 638 Dangerous builds = 551 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3101988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3101988 -235.30827 -235.30827 131.01312 30.26778 52.812909 309.95866 -235.30827 0 3102000 -235.31002 -235.31002 27.640805 -15.591086 56.622474 41.891028 -235.31002 0 3102100 -235.31056 -235.31056 -15.57787 -18.117691 -20.680798 -7.935122 -235.31056 0 3102200 -235.31066 -235.31066 -4.4186779 -2.1321281 -0.35064563 -10.77326 -235.31066 0 3102300 -235.31072 -235.31072 4.7821561 2.6802643 0.98495904 10.681245 -235.31072 0 3102400 -235.31075 -235.31075 -7.2266977 -8.3909634 -9.6063908 -3.6827388 -235.31075 0 3102500 -235.31078 -235.31078 -2.6089738 -1.2683096 -0.20031706 -6.3582947 -235.31078 0 3102600 -235.3108 -235.3108 3.3199775 2.1643766 1.2509251 6.5446307 -235.3108 0 3102700 -235.31082 -235.31082 -4.5457099 -5.2132637 -5.9202356 -2.5036302 -235.31082 0 3102800 -235.31083 -235.31083 -1.8045901 -0.75403488 0.090462587 -4.7501979 -235.31083 0 3102900 -235.31084 -235.31084 2.7629187 1.9484631 1.3195296 5.0207633 -235.31084 0 3103000 -235.31085 -235.31085 -3.1100562 -3.6458544 -4.1965975 -1.4877167 -235.31085 0 3103100 -235.31086 -235.31086 -1.1017927 -0.178901 0.57704769 -3.7035249 -235.31086 0 3103200 -235.31086 -235.31086 2.283387 1.5766897 1.0301233 4.2433481 -235.31086 0 3103300 -235.31087 -235.31087 -2.0406107 -2.5366238 -3.0217345 -0.56347377 -235.31087 0 3103400 -235.31095 -235.31095 -3.2484378 -3.2461128 -3.3389125 -3.1602882 -235.31095 0 3103500 -235.31097 -235.31097 -1.7925824 -1.7289571 -1.6956242 -1.9531658 -235.31097 0 3103600 -235.31097 -235.31097 1.2521267 1.0965637 1.6167926 1.0430239 -235.31097 0 3103700 -235.31097 -235.31097 0.0036018254 0.0010738987 -0.010138849 0.019870427 -235.31097 0 3103800 -235.31097 -235.31097 0.00024847307 -0.00048036364 0.00032924292 0.00089653993 -235.31097 0 3103900 -235.31097 -235.31097 6.09467e-07 4.0983594e-06 4.6540579e-06 -6.9240163e-06 -235.31097 0 3103966 -235.31097 -235.31097 1.3753726e-06 7.6260552e-07 1.2092862e-06 2.1542262e-06 -235.31097 0 Loop time of 1.10443 on 1 procs for 1978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.308268124 -235.310967709 -235.310967709 Force two-norm initial, final = 0.687863 5.55212e-09 Force max component initial, final = 0.664276 4.61491e-09 Final line search alpha, max atom move = 1 4.61491e-09 Iterations, force evaluations = 1978 3956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47201 | 0.47201 | 0.47201 | 0.0 | 42.74 Neigh | 0.4521 | 0.4521 | 0.4521 | 0.0 | 40.94 Comm | 0.073637 | 0.073637 | 0.073637 | 0.0 | 6.67 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.03 Modify | 0.0016618 | 0.0016618 | 0.0016618 | 0.0 | 0.15 Other | | 0.1047 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 2332 Dangerous builds = 2069 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3103966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3103966 -235.24275 -235.24275 210.06582 64.993372 123.92183 441.28225 -235.24275 0 3104000 -235.24783 -235.24783 20.483764 36.284568 21.466434 3.7002912 -235.24783 0 3104100 -235.24804 -235.24804 -11.806752 -10.747121 -10.405763 -14.267373 -235.24804 0 3104200 -235.2481 -235.2481 -3.9965729 -7.0911367 -8.6788374 3.7802553 -235.2481 0 3104300 -235.24813 -235.24813 2.9504847 4.2151734 4.8805451 -0.24426442 -235.24813 0 3104400 -235.24825 -235.24825 -3.4890026 -2.5186824 -2.0925617 -5.8557638 -235.24825 0 3104500 -235.24843 -235.24843 -7.4691545 -8.4643984 -9.1280983 -4.8149667 -235.24843 0 3104600 -235.24845 -235.24845 -0.40655386 -0.87350994 -1.500005 1.1538534 -235.24845 0 3104700 -235.24845 -235.24845 -0.44555114 -0.45147291 -0.38808825 -0.49709227 -235.24845 0 3104800 -235.24846 -235.24846 -0.086746461 0.26737841 0.19842678 -0.72604457 -235.24846 0 3104900 -235.24846 -235.24846 0.069183108 0.022131335 0.17379853 0.011619457 -235.24846 0 3105000 -235.24846 -235.24846 0.040973682 0.034681829 -0.0043667028 0.09260592 -235.24846 0 3105015 -235.24846 -235.24846 -0.0018213706 -0.0033510207 -0.0014784494 -0.00063464169 -235.24846 0 Loop time of 0.530058 on 1 procs for 1049 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.242747575 -235.248455733 -235.248455733 Force two-norm initial, final = 1.00669 9.96727e-06 Force max component initial, final = 0.945919 7.18935e-06 Final line search alpha, max atom move = 1 7.18935e-06 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25213 | 0.25213 | 0.25213 | 0.0 | 47.57 Neigh | 0.18519 | 0.18519 | 0.18519 | 0.0 | 34.94 Comm | 0.034346 | 0.034346 | 0.034346 | 0.0 | 6.48 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.04 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.17 Other | | 0.05728 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 867 Dangerous builds = 747 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3105015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3105015 -235.18833 -235.18833 339.1737 174.01175 218.83276 624.67658 -235.18833 0 3105100 -235.20139 -235.20139 -8.0231346 -2.8434854 -1.6481549 -19.577764 -235.20139 0 3105200 -235.20157 -235.20157 9.0970776 4.4862968 3.4264429 19.378493 -235.20157 0 3105300 -235.2017 -235.2017 -14.057355 -17.003436 -17.928278 -7.2403496 -235.2017 0 3105400 -235.20231 -235.20231 -9.8865608 -11.905442 -12.53729 -5.2169498 -235.20231 0 3105500 -235.20236 -235.20236 -4.0250207 -1.5731535 -0.99014175 -9.5117668 -235.20236 0 3105600 -235.20239 -235.20239 4.3450811 2.3805597 1.9438181 8.7108654 -235.20239 0 3105700 -235.20242 -235.20242 -6.3012118 -7.6075321 -8.0294158 -3.2666876 -235.20242 0 3105800 -235.20244 -235.20244 -2.8737784 -1.0949006 -0.6765068 -6.8499279 -235.20244 0 3105900 -235.20246 -235.20246 3.4053538 2.062554 1.7689129 6.3845943 -235.20246 0 3106000 -235.20248 -235.20248 -4.8316678 -5.7818144 -6.0926237 -2.6205654 -235.20248 0 3106100 -235.20249 -235.20249 -2.139711 -0.64883163 -0.29644642 -5.473855 -235.20249 0 3106200 -235.20251 -235.20251 2.9210386 1.7192793 1.4532179 5.5906187 -235.20251 0 3106300 -235.20252 -235.20252 -4.1651316 -4.9957139 -5.2673211 -2.2323599 -235.20252 0 3106400 -235.20253 -235.20253 -1.7413838 -0.41538038 -0.10184787 -4.7069232 -235.20253 0 3106500 -235.20254 -235.20254 2.7512402 1.6520967 1.4103784 5.1912455 -235.20254 0 3106600 -235.20255 -235.20255 -3.6691747 -4.4516007 -4.7037937 -1.8521296 -235.20255 0 3106700 -235.20256 -235.20256 -1.4937016 -0.25794157 0.035405492 -4.2585688 -235.20256 0 3106800 -235.20257 -235.20257 2.7654526 1.773517 1.559212 4.9636288 -235.20257 0 3106900 -235.20258 -235.20258 -3.2554225 -4.006371 -4.2448656 -1.5150309 -235.20258 0 3107000 -235.20259 -235.20259 -1.2993115 -0.10982439 0.17372355 -3.9618336 -235.20259 0 3107100 -235.2026 -235.2026 2.6382816 1.6968281 1.4944514 4.7235651 -235.2026 0 3107200 -235.20261 -235.20261 -2.8950462 -3.6069671 -3.8298651 -1.2483064 -235.20261 0 3107300 -235.20261 -235.20261 -1.1256228 0.043228168 0.32312296 -3.7432194 -235.20261 0 3107400 -235.20262 -235.20262 2.48388 1.5750292 1.3789534 4.4976575 -235.20262 0 3107500 -235.20263 -235.20263 -2.7741058 -3.5270362 -3.7585132 -1.0367682 -235.20263 0 3107600 -235.20285 -235.20285 -1.5139017 -0.099896816 -1.5566187 -2.8851897 -235.20285 0 3107700 -235.20285 -235.20285 -0.15378245 -0.17394681 -0.17041387 -0.11698668 -235.20285 0 3107800 -235.20286 -235.20286 -2.3904962 -2.3460248 -2.8267736 -1.9986903 -235.20286 0 3107900 -235.20458 -235.20458 -30.344027 -36.67219 -38.906753 -15.453138 -235.20458 0 3108000 -235.20502 -235.20502 -11.31657 -4.3527294 -2.483649 -27.113333 -235.20502 0 3108100 -235.20537 -235.20537 13.939811 7.1707607 5.3711869 29.277486 -235.20537 0 3108200 -235.20879 -235.20879 -22.23753 -10.610644 -6.6230377 -49.47891 -235.20879 0 3108300 -235.20927 -235.20927 14.079286 7.3517261 4.9876323 29.8985 -235.20927 0 3108400 -235.20957 -235.20957 -20.799058 -25.095536 -27.016571 -10.285068 -235.20957 0 3108500 -235.20981 -235.20981 -8.0854176 -3.1898115 -1.2786557 -19.787786 -235.20981 0 3108600 -235.21002 -235.21002 10.644015 5.3981924 3.37691 23.156943 -235.21002 0 3108700 -235.21022 -235.21022 -17.324956 -20.921842 -22.603019 -8.4500071 -235.21022 0 3108800 -235.21039 -235.21039 -6.7215592 -2.6583052 -1.0016221 -16.50475 -235.21039 0 3108900 -235.21054 -235.21054 9.0655353 4.6811748 2.9378722 19.577559 -235.21054 0 3109000 -235.21067 -235.21067 -14.470348 -17.483934 -18.916162 -7.0109477 -235.21067 0 3109100 -235.21079 -235.21079 -5.6243883 -2.2305377 -0.81733823 -13.825289 -235.21079 0 3109200 -235.2109 -235.2109 7.6280378 3.9982875 2.5203566 16.365469 -235.2109 0 3109300 -235.21099 -235.21099 -12.015287 -14.521365 -15.740016 -5.7844802 -235.21099 0 3109400 -235.21107 -235.21107 -4.6499628 -1.8478058 -0.65039138 -11.451691 -235.21107 0 3109500 -235.21115 -235.21115 6.3773887 3.3705428 2.1146254 13.646998 -235.21115 0 3109600 -235.21121 -235.21121 -9.9822949 -12.067393 -13.09996 -4.7795314 -235.21121 0 3109700 -235.21127 -235.21127 -3.8572656 -1.5359621 -0.52407528 -9.5117595 -235.21127 0 3109800 -235.21132 -235.21132 5.3428383 2.8413539 1.7795712 11.40759 -235.21132 0 3109900 -235.21136 -235.21136 -8.3401985 -10.084691 -10.959645 -3.9762596 -235.21136 0 3110000 -235.2114 -235.2114 -3.2228845 -1.2823368 -0.42863531 -7.9576812 -235.2114 0 3110015 -235.21141 -235.21141 -3.7443493 -6.8055916 -8.2309808 3.8035246 -235.21141 0 Loop time of 3.44816 on 1 procs for 5000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.188332891 -235.211409945 -235.211410149 Force two-norm initial, final = 1.48729 0.027015 Force max component initial, final = 1.33955 0.0176795 Final line search alpha, max atom move = 0.198164 0.00350343 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2682 | 1.2682 | 1.2682 | 0.0 | 36.78 Neigh | 1.6399 | 1.6399 | 1.6399 | 0.0 | 47.56 Comm | 0.24321 | 0.24321 | 0.24321 | 0.0 | 7.05 Output | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.03 Modify | 0.0046666 | 0.0046666 | 0.0046666 | 0.0 | 0.14 Other | | 0.2912 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5879 Ave neighs/atom = 50.681 Neighbor list builds = 7897 Dangerous builds = 7097 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3110015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3110015 -235.17785 -235.17785 290.86094 169.96214 210.64113 491.97955 -235.17785 0 3110100 -235.18279 -235.18279 -12.135933 -23.098271 -26.54795 13.238423 -235.18279 0 3110200 -235.18314 -235.18314 10.191692 14.594469 15.948676 0.031930605 -235.18314 0 3110300 -235.1834 -235.1834 -18.034075 -16.422529 -16.150628 -21.529069 -235.1834 0 3110400 -235.18997 -235.18997 11.747124 18.861366 20.630524 -4.2505198 -235.18997 0 3110500 -235.19079 -235.19079 -32.302175 -28.845006 -28.549036 -39.512482 -235.19079 0 3110600 -235.19146 -235.19146 -13.410261 -26.44375 -29.449105 15.662073 -235.19146 0 3110700 -235.19205 -235.19205 13.11599 19.916977 21.57209 -2.1410958 -235.19205 0 3110800 -235.19337 -235.19337 -9.3331335 -18.337784 -20.510018 10.848401 -235.19337 0 3110900 -235.19363 -235.19363 8.5027601 12.818814 13.928921 -1.2394548 -235.19363 0 3111000 -235.19383 -235.19383 -15.971485 -14.348488 -14.19174 -19.374227 -235.19383 0 3111100 -235.19399 -235.19399 -6.3109291 -12.338515 -13.844001 7.2497281 -235.19399 0 3111200 -235.1941 -235.1941 5.5375719 8.3811821 9.1405406 -0.90900694 -235.1941 0 3111300 -235.19419 -235.19419 -10.318918 -9.2556863 -9.1432851 -12.557784 -235.19419 0 3111400 -235.19425 -235.19425 -3.9586748 -7.7683707 -8.7617981 4.6541445 -235.19425 0 3111500 -235.1943 -235.1943 3.4869678 5.3125154 5.8187981 -0.67041014 -235.1943 0 3111600 -235.19433 -235.19433 -6.5406702 -5.8555704 -5.7785877 -7.9878525 -235.19433 0 3111700 -235.19436 -235.19436 -2.3624391 -4.7358578 -5.3575703 3.0061107 -235.19436 0 3111800 -235.19438 -235.19438 2.4380074 3.6740834 4.0176079 -0.37766906 -235.19438 0 3111900 -235.19439 -235.19439 -4.0615267 -3.5137789 -3.4357146 -5.2350867 -235.19439 0 3112000 -235.1944 -235.1944 -1.5852366 -3.1742246 -3.5892168 2.0077317 -235.1944 0 3112100 -235.19441 -235.19441 2.7343004 3.4004804 3.6056371 1.1967836 -235.19441 0 3112200 -235.19446 -235.19446 -1.173684 -1.5571021 -1.0040312 -0.95991882 -235.19446 0 3112300 -235.19447 -235.19447 -0.62500618 -1.0208852 -0.24309816 -0.6110352 -235.19447 0 3112400 -235.19447 -235.19447 0.097845144 0.12771281 0.08617209 0.079650532 -235.19447 0 3112500 -235.19447 -235.19447 0.072556173 0.0195126 0.14706776 0.051088163 -235.19447 0 3112593 -235.19447 -235.19447 -0.018812311 -0.012537039 -0.029430436 -0.014469459 -235.19447 0 Loop time of 1.6524 on 1 procs for 2578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.177848526 -235.194472889 -235.194472889 Force two-norm initial, final = 1.21602 7.94639e-05 Force max component initial, final = 1.05617 6.31747e-05 Final line search alpha, max atom move = 1 6.31747e-05 Iterations, force evaluations = 2578 5155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65335 | 0.65335 | 0.65335 | 0.0 | 39.54 Neigh | 0.73431 | 0.73431 | 0.73431 | 0.0 | 44.44 Comm | 0.1134 | 0.1134 | 0.1134 | 0.0 | 6.86 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.03 Modify | 0.0023527 | 0.0023527 | 0.0023527 | 0.0 | 0.14 Other | | 0.1485 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5832 Ave neighs/atom = 50.2759 Neighbor list builds = 3612 Dangerous builds = 3237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3112593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3112593 -235.19297 -235.19297 270.05183 185.98529 226.27797 397.89222 -235.19297 0 3112600 -235.19502 -235.19502 -19.596598 -14.30542 -25.500308 -18.984066 -235.19502 0 3112700 -235.19547 -235.19547 2.4610063 3.8700796 4.0906023 -0.57766311 -235.19547 0 3112800 -235.19549 -235.19549 -4.2333777 -3.6727342 -3.6285595 -5.3988392 -235.19549 0 3112900 -235.1955 -235.1955 -1.704008 -3.4573102 -3.7179291 2.0632152 -235.1955 0 3113000 -235.19561 -235.19561 4.6727541 6.5367509 6.8393413 0.64217018 -235.19561 0 3113100 -235.19564 -235.19564 -7.1671287 -6.6929388 -6.5102193 -8.2982279 -235.19564 0 3113200 -235.19565 -235.19565 0.096083077 0.1991523 0.0818181 0.0072788347 -235.19565 0 3113300 -235.19565 -235.19565 -0.0029351351 0.0076188549 0.037118785 -0.053543045 -235.19565 0 3113400 -235.19565 -235.19565 -0.0062511013 -0.0081488257 -0.0080778285 -0.0025266497 -235.19565 0 3113500 -235.19565 -235.19565 0.0029882709 0.0019751322 0.0027568289 0.0042328517 -235.19565 0 3113600 -235.19565 -235.19565 -0.00010815617 0.00015802292 0.00054941851 -0.0010319099 -235.19565 0 3113631 -235.19565 -235.19565 -4.4218463e-05 4.4622028e-06 9.9358679e-06 -0.00014705346 -235.19565 0 Loop time of 0.502378 on 1 procs for 1038 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 = -235.192972908 -235.195646113 -235.195646113 Force two-norm initial, final = 1.06633 3.45469e-07 Force max component initial, final = 0.854447 3.15786e-07 Final line search alpha, max atom move = 1 3.15786e-07 Iterations, force evaluations = 1038 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2573 | 0.2573 | 0.2573 | 0.0 | 51.22 Neigh | 0.15406 | 0.15406 | 0.15406 | 0.0 | 30.67 Comm | 0.03168 | 0.03168 | 0.03168 | 0.0 | 6.31 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.04 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.19 Other | | 0.05818 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 722 Dangerous builds = 627 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3113631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3113631 -235.19565 -235.19565 282.09812 209.33647 236.50737 400.45051 -235.19565 0 3113700 -235.19786 -235.19786 4.3161113 6.7797997 6.9776235 -0.80908939 -235.19786 0 3113800 -235.1979 -235.1979 -6.581562 -5.915702 -5.8991001 -7.9298838 -235.1979 0 3113900 -235.19793 -235.19793 -2.2211054 -4.7180973 -4.9219389 2.9767201 -235.19793 0 3114000 -235.19794 -235.19794 2.4947469 3.80512 3.9151615 -0.23604067 -235.19794 0 3114100 -235.19796 -235.19796 -4.1999869 -3.6370417 -3.6153213 -5.3475976 -235.19796 0 3114200 -235.19797 -235.19797 -1.7797852 -3.6558455 -3.8079964 2.1244862 -235.19797 0 3114300 -235.19798 -235.19798 2.5564879 3.4438786 3.5226556 0.70292934 -235.19798 0 3114400 -235.19799 -235.19799 -3.1170737 -2.5439513 -2.5159239 -4.291346 -235.19799 0 3114500 -235.198 -235.198 -1.4568316 -2.9626006 -3.0845717 1.6766774 -235.198 0 3114600 -235.19801 -235.19801 3.0410573 3.6179012 3.6756431 1.8296277 -235.19801 0 3114700 -235.19802 -235.19802 -2.6207108 -1.9124683 -1.8717256 -4.0779386 -235.19802 0 3114800 -235.19811 -235.19811 0.41130896 -0.27143023 -0.3035653 1.8089224 -235.19811 0 3114900 -235.19812 -235.19812 -0.68067693 0.38494098 -1.666225 -0.76074677 -235.19812 0 3115000 -235.19812 -235.19812 0.11103601 0.00055422653 0.21670295 0.11585085 -235.19812 0 3115100 -235.19812 -235.19812 -0.1325797 -0.2786286 0.051193215 -0.17030371 -235.19812 0 3115200 -235.19812 -235.19812 0.068780114 -0.0085723736 -0.023460099 0.23837282 -235.19812 0 3115300 -235.19812 -235.19812 0.021101976 0.0060477295 0.050339763 0.0069184346 -235.19812 0 3115400 -235.19812 -235.19812 -0.0012381254 0.0065267908 -0.007216025 -0.0030251418 -235.19812 0 3115500 -235.19812 -235.19812 -0.0033955341 -0.016516585 0.0047892853 0.0015406976 -235.19812 0 3115600 -235.19812 -235.19812 -0.0052222865 -0.0039034787 -0.0071260988 -0.0046372821 -235.19812 0 3115700 -235.19812 -235.19812 -0.0012237822 -0.00015246076 -0.003315902 -0.00020298369 -235.19812 0 3115754 -235.19812 -235.19812 7.296124e-06 6.2057484e-06 7.5514402e-06 8.1311834e-06 -235.19812 0 Loop time of 1.15335 on 1 procs for 2123 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.19564755 -235.198121072 -235.198121072 Force two-norm initial, final = 1.10062 1.29819e-07 Force max component initial, final = 0.860253 2.70308e-08 Final line search alpha, max atom move = 0.5 1.35154e-08 Iterations, force evaluations = 2123 4244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53809 | 0.53809 | 0.53809 | 0.0 | 46.65 Neigh | 0.41378 | 0.41378 | 0.41378 | 0.0 | 35.88 Comm | 0.074792 | 0.074792 | 0.074792 | 0.0 | 6.48 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.03 Modify | 0.0020261 | 0.0020261 | 0.0020261 | 0.0 | 0.18 Other | | 0.1243 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1908 Dangerous builds = 1708 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3115754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3115754 -235.19918 -235.19918 273.25676 212.05808 229.26544 378.44674 -235.19918 0 3115800 -235.20086 -235.20086 7.3180511 10.978551 10.340335 0.6352679 -235.20086 0 3115900 -235.20095 -235.20095 -9.863371 -8.8711936 -8.8579141 -11.861005 -235.20095 0 3116000 -235.20101 -235.20101 -3.3650091 -7.148051 -7.2976046 4.3506282 -235.20101 0 3116100 -235.20105 -235.20105 2.9817127 4.7480048 4.8191063 -0.62197312 -235.20105 0 3116200 -235.20108 -235.20108 3.8854665 2.3138846 2.2643366 7.0781784 -235.20108 0 3116300 -235.2011 -235.2011 -4.8105494 -5.9346449 -5.9878712 -2.509132 -235.2011 0 3116400 -235.20111 -235.20111 -1.8305805 -0.30608142 -0.25530752 -4.9303526 -235.20111 0 3116500 -235.20119 -235.20119 -1.7131108 0.28909392 0.35903753 -5.7874639 -235.20119 0 3116600 -235.20123 -235.20123 0.12958923 -2.0407573 -2.1160334 4.5455584 -235.20123 0 3116700 -235.20125 -235.20125 -0.05815086 -0.025923905 -0.086819189 -0.061709486 -235.20125 0 3116800 -235.20125 -235.20125 -0.017017593 -0.04632978 0.00057083082 -0.0052938311 -235.20125 0 3116900 -235.20125 -235.20125 -0.017769812 0.044049293 -0.052131806 -0.045226924 -235.20125 0 3117000 -235.20125 -235.20125 -0.0097215974 0.0039294117 -0.032425584 -0.0006686194 -235.20125 0 3117054 -235.20125 -235.20125 -0.0050915259 -4.8845979e-05 -0.0081099727 -0.0071157591 -235.20125 0 Loop time of 0.739777 on 1 procs for 1300 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 = -235.199178787 -235.201248193 -235.201248193 Force two-norm initial, final = 1.05893 2.55257e-05 Force max component initial, final = 0.813282 1.74323e-05 Final line search alpha, max atom move = 1 1.74323e-05 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31882 | 0.31882 | 0.31882 | 0.0 | 43.10 Neigh | 0.29733 | 0.29733 | 0.29733 | 0.0 | 40.19 Comm | 0.048832 | 0.048832 | 0.048832 | 0.0 | 6.60 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.03 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.16 Other | | 0.07335 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5808 Ave neighs/atom = 50.069 Neighbor list builds = 1356 Dangerous builds = 1215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3117054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3117054 -235.20295 -235.20295 245.64625 196.30041 206.54179 334.09654 -235.20295 0 3117100 -235.20406 -235.20406 8.5712782 13.144826 13.218604 -0.64959565 -235.20406 0 3117200 -235.20421 -235.20421 -11.373489 -10.311311 -10.306889 -13.502268 -235.20421 0 3117300 -235.20428 -235.20428 -3.6173981 -7.7235328 -7.7840077 4.6553462 -235.20428 0 3117400 -235.20432 -235.20432 3.0049929 4.7913735 4.8173729 -0.59376761 -235.20432 0 3117500 -235.20435 -235.20435 3.7771152 2.2245397 2.2069974 6.8998084 -235.20435 0 3117600 -235.20437 -235.20437 -4.4854601 -5.5636084 -5.5819112 -2.3108606 -235.20437 0 3117700 -235.20438 -235.20438 -1.5721383 -0.14231727 -0.12532595 -4.4487716 -235.20438 0 3117800 -235.20446 -235.20446 -2.7531114 -0.82405238 -0.092985864 -7.3422959 -235.20446 0 3117900 -235.20448 -235.20448 -0.20167678 -0.50720184 0.29216845 -0.38999697 -235.20448 0 3118000 -235.20449 -235.20449 -0.29651713 -0.49887671 -0.28854107 -0.10213361 -235.20449 0 3118100 -235.20449 -235.20449 -0.016692137 -0.036083862 -0.001870641 -0.012121908 -235.20449 0 3118200 -235.20449 -235.20449 0.00036370634 -0.0049128125 -0.0053546888 0.01135862 -235.20449 0 3118300 -235.20449 -235.20449 0.0032440478 -0.0021413557 -0.00024002404 0.012113523 -235.20449 0 3118326 -235.20449 -235.20449 2.0153504e-05 0.00059230803 0.0017135104 -0.002245358 -235.20449 0 Loop time of 0.68274 on 1 procs for 1272 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 = -235.202953221 -235.204487007 -235.204487007 Force two-norm initial, final = 0.947768 1.0617e-05 Force max component initial, final = 0.718224 4.82764e-06 Final line search alpha, max atom move = 1 4.82764e-06 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30025 | 0.30025 | 0.30025 | 0.0 | 43.98 Neigh | 0.26887 | 0.26887 | 0.26887 | 0.0 | 39.38 Comm | 0.044916 | 0.044916 | 0.044916 | 0.0 | 6.58 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.03 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.16 Other | | 0.06739 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5808 Ave neighs/atom = 50.069 Neighbor list builds = 1297 Dangerous builds = 1171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3118326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3118326 -235.20646 -235.20646 201.52872 164.56442 170.26805 269.75368 -235.20646 0 3118400 -235.20729 -235.20729 -3.0685315 -1.0069289 -1.0059783 -7.1926871 -235.20729 0 3118500 -235.20731 -235.20731 3.6714936 2.1539397 2.1536706 6.7068705 -235.20731 0 3118600 -235.20733 -235.20733 -4.1514697 -5.1759691 -5.1758289 -2.1026111 -235.20733 0 3118700 -235.20734 -235.20734 -1.295894 0.088770978 0.088916328 -4.0653692 -235.20734 0 3118800 -235.20735 -235.20735 2.5697389 1.501942 1.5019663 4.7053085 -235.20735 0 3118900 -235.20736 -235.20736 -4.2093514 -4.4019051 -4.4017483 -3.8244007 -235.20736 0 3119000 -235.20741 -235.20741 1.3268969 1.5262434 0.30215464 2.1522926 -235.20741 0 3119100 -235.20741 -235.20741 -0.61952095 -0.50645574 -1.2169855 -0.13512164 -235.20741 0 3119200 -235.20742 -235.20742 0.93908977 2.2526153 0.39064889 0.17400512 -235.20742 0 3119300 -235.20742 -235.20742 0.089891816 0.20943029 -0.002922699 0.063167852 -235.20742 0 3119400 -235.20742 -235.20742 -0.0093620892 -0.04575269 -0.011942368 0.029608791 -235.20742 0 3119500 -235.20742 -235.20742 -0.025826633 -0.032307441 -0.030159716 -0.015012744 -235.20742 0 3119600 -235.20742 -235.20742 -0.039074504 -0.06274729 -0.026174644 -0.028301579 -235.20742 0 3119700 -235.20742 -235.20742 -0.015498535 0.0070860703 -0.024978992 -0.028602682 -235.20742 0 3119800 -235.20742 -235.20742 -0.01444537 -0.011189455 -0.034919627 0.0027729724 -235.20742 0 3119871 -235.20742 -235.20742 0.00055194618 -0.0020807261 0.0029816849 0.00075487975 -235.20742 0 Loop time of 0.718548 on 1 procs for 1545 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 = -235.206457001 -235.207415883 -235.207415883 Force two-norm initial, final = 0.774819 1.2382e-05 Force max component initial, final = 0.580083 6.41292e-06 Final line search alpha, max atom move = 1 6.41292e-06 Iterations, force evaluations = 1545 3090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37678 | 0.37678 | 0.37678 | 0.0 | 52.44 Neigh | 0.21201 | 0.21201 | 0.21201 | 0.0 | 29.51 Comm | 0.043746 | 0.043746 | 0.043746 | 0.0 | 6.09 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.04 Modify | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 0.19 Other | | 0.08435 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5808 Ave neighs/atom = 50.069 Neighbor list builds = 1060 Dangerous builds = 952 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3119871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3119871 -235.20923 -235.20923 143.40526 120.17579 121.26925 188.77073 -235.20923 0 3119900 -235.20943 -235.20943 -21.713365 -27.442763 -27.43639 -10.260942 -235.20943 0 3120000 -235.20957 -235.20957 -4.7333917 -1.4749201 -1.4668217 -11.258433 -235.20957 0 3120100 -235.20961 -235.20961 4.3300876 2.389909 2.3862357 8.2141181 -235.20961 0 3120200 -235.20962 -235.20962 -4.354958 -5.4208342 -5.4187574 -2.2252825 -235.20962 0 3120300 -235.20967 -235.20967 -0.46598501 -0.97837076 -0.9778595 0.55827523 -235.20967 0 3120400 -235.20968 -235.20968 0.52632283 1.0398234 0.29878365 0.24036147 -235.20968 0 3120500 -235.20968 -235.20968 -0.063640337 -0.057460861 -0.029140272 -0.10431988 -235.20968 0 3120600 -235.20968 -235.20968 0.039991829 0.10591372 -0.17299579 0.18705755 -235.20968 0 3120700 -235.20968 -235.20968 -0.00029894859 -0.0017163635 -6.5970971e-05 0.00088548868 -235.20968 0 3120800 -235.20968 -235.20968 -2.2540272e-05 -1.0853905e-05 -1.0057706e-05 -4.6709205e-05 -235.20968 0 3120900 -235.20968 -235.20968 -7.3917643e-06 3.842669e-06 -3.8546611e-05 1.2528649e-05 -235.20968 0 3120937 -235.20968 -235.20968 -3.0134085e-09 -4.6338801e-07 -4.1472939e-07 8.6907717e-07 -235.20968 0 Loop time of 0.463757 on 1 procs for 1066 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 = -235.209227896 -235.209683594 -235.209683594 Force two-norm initial, final = 0.549471 4.51176e-09 Force max component initial, final = 0.406039 1.86956e-09 Final line search alpha, max atom move = 0.5 9.3478e-10 Iterations, force evaluations = 1066 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23583 | 0.23583 | 0.23583 | 0.0 | 50.85 Neigh | 0.14664 | 0.14664 | 0.14664 | 0.0 | 31.62 Comm | 0.028742 | 0.028742 | 0.028742 | 0.0 | 6.20 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.04 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.17 Other | | 0.05157 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5808 Ave neighs/atom = 50.069 Neighbor list builds = 731 Dangerous builds = 670 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3120937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3120937 -235.21048 -235.21048 56.676673 48.919527 46.896374 74.214118 -235.21048 0 3121000 -235.21053 -235.21053 -2.9141165 -0.88947473 -0.88934207 -6.9635326 -235.21053 0 3121100 -235.21054 -235.21054 2.7411277 1.7334539 1.7333935 4.7565357 -235.21054 0 3121200 -235.21055 -235.21055 0.005225569 -0.012391905 -0.0090617337 0.037130345 -235.21055 0 3121300 -235.21055 -235.21055 -0.067106992 -0.075556738 -0.066095466 -0.059668773 -235.21055 0 3121400 -235.21055 -235.21055 -0.050614902 -0.094803983 -0.11232353 0.055282805 -235.21055 0 3121500 -235.21055 -235.21055 -0.00063821481 -0.0007361532 0.00077162611 -0.0019501173 -235.21055 0 3121571 -235.21055 -235.21055 0.00010172071 0.00033558761 -2.1065625e-05 -9.3598483e-06 -235.21055 0 Loop time of 0.27819 on 1 procs for 634 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.210482407 -235.210554109 -235.210554109 Force two-norm initial, final = 0.217034 9.00851e-07 Force max component initial, final = 0.159661 7.21995e-07 Final line search alpha, max atom move = 1 7.21995e-07 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15012 | 0.15012 | 0.15012 | 0.0 | 53.96 Neigh | 0.07615 | 0.07615 | 0.07615 | 0.0 | 27.37 Comm | 0.017105 | 0.017105 | 0.017105 | 0.0 | 6.15 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.04 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.21 Other | | 0.03413 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5792 ave 5792 max 5792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5792 Ave neighs/atom = 49.931 Neighbor list builds = 368 Dangerous builds = 334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3121571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3121571 -235.20976 -235.20976 -49.30393 -42.772274 -40.900687 -64.23883 -235.20976 0 3121600 -235.20981 -235.20981 -1.1782984 -1.0541618 -1.239162 -1.2415714 -235.20981 0 3121700 -235.20982 -235.20982 -0.063697589 0.37887742 -0.21609687 -0.35387333 -235.20982 0 3121800 -235.20982 -235.20982 -0.012427418 -0.0080925811 -0.041346228 0.012156556 -235.20982 0 3121900 -235.20982 -235.20982 -0.056520984 -0.011963612 -0.085270656 -0.072328685 -235.20982 0 3122000 -235.20982 -235.20982 -0.00079101893 0.0057422566 -0.0087263455 0.00061103206 -235.20982 0 3122079 -235.20982 -235.20982 0.00050850848 0.00035991479 0.00072309404 0.00044251661 -235.20982 0 Loop time of 0.145958 on 1 procs for 508 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 = -235.209763283 -235.209815647 -235.209815647 Force two-norm initial, final = 0.188623 2.00212e-06 Force max component initial, final = 0.13821 1.55567e-06 Final line search alpha, max atom move = 1 1.55567e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10674 | 0.10674 | 0.10674 | 0.0 | 73.13 Neigh | 0.0080974 | 0.0080974 | 0.0080974 | 0.0 | 5.55 Comm | 0.0073733 | 0.0073733 | 0.0073733 | 0.0 | 5.05 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.05 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.28 Other | | 0.02326 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5808 Ave neighs/atom = 50.069 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3122079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3122079 -235.20721 -235.20721 -142.57461 -120.74491 -122.06975 -184.90916 -235.20721 0 3122100 -235.20754 -235.20754 -1.4668712 -5.3183832 -5.4395182 6.3572878 -235.20754 0 3122200 -235.20757 -235.20757 3.2981945 5.1376269 5.1349263 -0.37796965 -235.20757 0 3122300 -235.20761 -235.20761 -1.2762316 -1.0561046 -1.0576857 -1.7149045 -235.20761 0 3122400 -235.20763 -235.20763 -0.45956155 0.18030416 -1.5571671 -0.0018217524 -235.20763 0 3122500 -235.20763 -235.20763 -0.30225646 -0.14045471 -0.43225723 -0.33405743 -235.20763 0 3122600 -235.20763 -235.20763 0.0063127883 0.07488592 -0.05461422 -0.0013333351 -235.20763 0 3122700 -235.20763 -235.20763 0.010581924 0.016731225 0.016368765 -0.0013542174 -235.20763 0 3122769 -235.20763 -235.20763 -0.012929981 -0.015558272 -0.015365628 -0.0078660416 -235.20763 0 Loop time of 0.30233 on 1 procs for 690 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207209859 -235.207630359 -235.207630359 Force two-norm initial, final = 0.544704 5.85153e-05 Force max component initial, final = 0.397809 3.34675e-05 Final line search alpha, max atom move = 1 3.34675e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16119 | 0.16119 | 0.16119 | 0.0 | 53.31 Neigh | 0.08586 | 0.08586 | 0.08586 | 0.0 | 28.40 Comm | 0.018394 | 0.018394 | 0.018394 | 0.0 | 6.08 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.04 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.19 Other | | 0.03619 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5808 Ave neighs/atom = 50.069 Neighbor list builds = 430 Dangerous builds = 385 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3122769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3122769 -235.20384 -235.20384 -204.31873 -169.17852 -176.21887 -267.55881 -235.20384 0 3122800 -235.20453 -235.20453 -5.6727673 -1.4027047 -1.5128132 -14.102784 -235.20453 0 3122900 -235.2046 -235.2046 7.2699032 5.2369992 5.2239151 11.348795 -235.2046 0 3123000 -235.20463 -235.20463 -5.7523822 -7.3031901 -7.3251861 -2.6287705 -235.20463 0 3123100 -235.20465 -235.20465 -2.3458426 -0.27668519 -0.25583644 -6.5050061 -235.20465 0 3123200 -235.20473 -235.20473 0.049057206 1.4152195 1.4828184 -2.7508663 -235.20473 0 3123300 -235.20474 -235.20474 -0.72840115 -0.63014286 -1.0112295 -0.54383113 -235.20474 0 3123400 -235.20474 -235.20474 0.36805652 0.31701717 0.41768488 0.36946751 -235.20474 0 3123500 -235.20474 -235.20474 0.003834807 0.010456229 0.0016760701 -0.00062787745 -235.20474 0 3123600 -235.20474 -235.20474 -5.2755783e-05 -0.00042102056 -0.00032465136 0.00058740458 -235.20474 0 3123650 -235.20474 -235.20474 1.062428e-07 0.00017935869 0.00021004179 -0.00038908176 -235.20474 0 Loop time of 0.441475 on 1 procs for 881 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203837444 -235.204742336 -235.204742336 Force two-norm initial, final = 0.781968 1.02774e-06 Force max component initial, final = 0.575519 8.36803e-07 Final line search alpha, max atom move = 1 8.36803e-07 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20244 | 0.20244 | 0.20244 | 0.0 | 45.86 Neigh | 0.16365 | 0.16365 | 0.16365 | 0.0 | 37.07 Comm | 0.028588 | 0.028588 | 0.028588 | 0.0 | 6.48 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.18 Other | | 0.04585 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5808 Ave neighs/atom = 50.069 Neighbor list builds = 829 Dangerous builds = 789 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3123650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3123650 -235.20007 -235.20007 -249.10018 -202.25107 -215.51615 -329.53332 -235.20007 0 3123700 -235.20084 -235.20084 8.3719544 17.988857 18.336053 -11.209048 -235.20084 0 3123800 -235.20122 -235.20122 -9.3850503 -7.7870437 -7.7531964 -12.614911 -235.20122 0 3123900 -235.20131 -235.20131 -2.5293706 -7.0812016 -7.2348192 6.7279088 -235.20131 0 3124000 -235.20136 -235.20136 2.1204161 3.9583848 4.0271813 -1.6243178 -235.20136 0 3124100 -235.20138 -235.20138 -4.0630161 -3.3585997 -3.3440178 -5.4864309 -235.20138 0 3124200 -235.2014 -235.2014 -2.1855268 -4.4008942 -4.4803389 2.3246529 -235.2014 0 3124300 -235.20141 -235.20141 1.4766954 1.9799055 2.0011772 0.44900337 -235.20141 0 3124400 -235.2015 -235.2015 -0.45182283 -1.7724332 0.14883304 0.26813165 -235.2015 0 3124500 -235.20151 -235.20151 -0.063913053 -0.014465357 0.019793575 -0.19706738 -235.20151 0 3124600 -235.20151 -235.20151 -0.036747642 0.19451505 -0.1025515 -0.20220647 -235.20151 0 3124700 -235.20151 -235.20151 0.094965659 0.080395492 -0.087967445 0.29246893 -235.20151 0 3124800 -235.20151 -235.20151 0.012560805 0.034996144 0.01637017 -0.0136839 -235.20151 0 3124900 -235.20151 -235.20151 0.017612402 0.012656665 0.019544137 0.020636403 -235.20151 0 3125000 -235.20151 -235.20151 0.0028236125 0.0078454882 0.0048370724 -0.0042117231 -235.20151 0 3125100 -235.20151 -235.20151 -0.0022277946 -0.0030778267 -0.002127298 -0.001478259 -235.20151 0 3125155 -235.20151 -235.20151 0.00074489912 0.0011036687 0.00093267147 0.00019835715 -235.20151 0 Loop time of 0.73662 on 1 procs for 1505 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 = -235.200069408 -235.201514606 -235.201514606 Force two-norm initial, final = 0.955239 3.14334e-06 Force max component initial, final = 0.708651 2.37276e-06 Final line search alpha, max atom move = 1 2.37276e-06 Iterations, force evaluations = 1505 3009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3366 | 0.3366 | 0.3366 | 0.0 | 45.70 Neigh | 0.27471 | 0.27471 | 0.27471 | 0.0 | 37.29 Comm | 0.047881 | 0.047881 | 0.047881 | 0.0 | 6.50 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.03 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.16 Other | | 0.07598 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5808 Ave neighs/atom = 50.069 Neighbor list builds = 1347 Dangerous builds = 1288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3125155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3125155 -235.19644 -235.19644 -273.76611 -215.64937 -238.52112 -367.12785 -235.19644 0 3125200 -235.19729 -235.19729 -39.225554 -49.000655 -49.85633 -18.819678 -235.19729 0 3125300 -235.1979 -235.1979 -12.986686 -5.1083224 -4.600079 -29.251656 -235.1979 0 3125400 -235.19806 -235.19806 10.42225 7.702229 7.5709517 15.993569 -235.19806 0 3125500 -235.19813 -235.19813 -8.6908535 -11.115122 -11.329123 -3.6283157 -235.19813 0 3125600 -235.19817 -235.19817 -3.6934242 -1.3511195 -1.1963983 -8.5327548 -235.19817 0 3125700 -235.19819 -235.19819 4.1507158 2.6213225 2.5335272 7.2972976 -235.19819 0 3125800 -235.19821 -235.19821 -4.8833662 -6.0120573 -6.1166316 -2.5214096 -235.19821 0 3125900 -235.19833 -235.19833 -4.5515014 -4.6153857 -4.6406909 -4.3984276 -235.19833 0 3126000 -235.19836 -235.19836 0.24242319 -0.93977514 0.71871281 0.9483319 -235.19836 0 3126100 -235.19836 -235.19836 -0.09932272 -0.50986223 0.13235059 0.079543472 -235.19836 0 3126200 -235.19836 -235.19836 0.067035361 0.085971295 0.032720841 0.082413946 -235.19836 0 3126300 -235.19836 -235.19836 0.0061607687 0.00091538322 0.011975748 0.0055911747 -235.19836 0 3126400 -235.19836 -235.19836 0.01396762 0.022524855 0.012425749 0.0069522565 -235.19836 0 3126431 -235.19836 -235.19836 -0.0062534967 -0.00084554648 -0.013945096 -0.0039698472 -235.19836 0 Loop time of 0.756447 on 1 procs for 1276 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 = -235.19644034 -235.198359798 -235.198359798 Force two-norm initial, final = 1.05294 4.2147e-05 Force max component initial, final = 0.789255 2.99725e-05 Final line search alpha, max atom move = 1 2.99725e-05 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31582 | 0.31582 | 0.31582 | 0.0 | 41.75 Neigh | 0.31467 | 0.31467 | 0.31467 | 0.0 | 41.60 Comm | 0.051112 | 0.051112 | 0.051112 | 0.0 | 6.76 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.03 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.16 Other | | 0.07343 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1451 Dangerous builds = 1399 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3126431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3126431 -235.19356 -235.19356 -276.71156 -207.28732 -243.5944 -379.25296 -235.19356 0 3126500 -235.19473 -235.19473 -36.796827 -45.707172 -47.217902 -17.465405 -235.19473 0 3126600 -235.19553 -235.19553 -5.0985868 -2.0411198 -1.6691471 -11.585494 -235.19553 0 3126700 -235.19558 -235.19558 5.0678937 3.0216433 2.7876161 9.3944217 -235.19558 0 3126800 -235.19562 -235.19562 -3.2738125 -0.98194003 -0.69293829 -8.146559 -235.19562 0 3126900 -235.19565 -235.19565 3.6023759 2.3890797 2.2566095 6.1614385 -235.19565 0 3127000 -235.19566 -235.19566 -4.0172848 -4.9265351 -5.0841689 -2.0411503 -235.19566 0 3127100 -235.19567 -235.19567 -1.4866708 -0.17439687 -0.0060737875 -4.2795418 -235.19567 0 3127200 -235.19577 -235.19577 -0.66132708 -0.24740177 -0.19431343 -1.542266 -235.19577 0 3127300 -235.1958 -235.1958 2.3851346 3.418519 3.260952 0.47593272 -235.1958 0 3127400 -235.19581 -235.19581 -0.10003901 0.19341118 0.20822471 -0.70175292 -235.19581 0 3127500 -235.19581 -235.19581 0.062007998 -0.011500035 0.23863106 -0.041107035 -235.19581 0 3127600 -235.19581 -235.19581 0.016296812 -0.015724692 0.0024488681 0.06216626 -235.19581 0 3127689 -235.19581 -235.19581 -0.0024272341 0.0068632777 -0.0074204713 -0.0067245086 -235.19581 0 Loop time of 0.654056 on 1 procs for 1258 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 = -235.19356351 -235.195808466 -235.195808466 Force two-norm initial, final = 1.07018 2.67277e-05 Force max component initial, final = 0.815039 1.59432e-05 Final line search alpha, max atom move = 1 1.59432e-05 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28556 | 0.28556 | 0.28556 | 0.0 | 43.66 Neigh | 0.26027 | 0.26027 | 0.26027 | 0.0 | 39.79 Comm | 0.043466 | 0.043466 | 0.043466 | 0.0 | 6.65 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.16 Other | | 0.06353 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 50.1379 Neighbor list builds = 1354 Dangerous builds = 1222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3127689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3127689 -235.19214 -235.19214 -257.04499 -176.16253 -229.29796 -365.67447 -235.19214 0 3127700 -235.19387 -235.19387 -46.084451 -82.739103 34.352911 -89.867162 -235.19387 0 3127800 -235.19409 -235.19409 -5.073958 -10.233302 -11.538525 6.5499533 -235.19409 0 3127900 -235.19417 -235.19417 4.3303195 6.7514007 7.4127047 -1.1731469 -235.19417 0 3128000 -235.19422 -235.19422 -7.8927178 -7.0095014 -6.9021607 -9.7664913 -235.19422 0 3128100 -235.19427 -235.19427 -2.7019928 -5.4111572 -6.0941708 3.3993495 -235.19427 0 3128200 -235.19429 -235.19429 2.5726339 4.0194539 4.41211 -0.71366223 -235.19429 0 3128300 -235.19431 -235.19431 -4.9514242 -4.3322096 -4.249385 -6.2726779 -235.19431 0 3128400 -235.19435 -235.19435 2.6647929 -3.4885942 -4.879896 16.362869 -235.19435 0 3128500 -235.19448 -235.19448 -6.133998 -4.6930428 -2.7039213 -11.00503 -235.19448 0 3128600 -235.1945 -235.1945 -2.1875458 -2.9993057 -1.4209059 -2.1424258 -235.1945 0 3128700 -235.1945 -235.1945 0.4278257 0.54611423 0.34177273 0.39559015 -235.1945 0 3128800 -235.1945 -235.1945 0.11648359 0.10740513 0.11457558 0.12747005 -235.1945 0 3128900 -235.1945 -235.1945 0.0043087879 0.0055885002 0.0088156026 -0.0014777391 -235.1945 0 3129000 -235.1945 -235.1945 0.0019886944 0.00036783836 0.003246769 0.0023514759 -235.1945 0 3129002 -235.1945 -235.1945 0.0062678396 -0.00028189326 0.0078034016 0.011282011 -235.1945 0 Loop time of 0.685749 on 1 procs for 1313 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192137544 -235.194504526 -235.194504526 Force two-norm initial, final = 1.00553 2.96599e-05 Force max component initial, final = 0.78557 2.42368e-05 Final line search alpha, max atom move = 1 2.42368e-05 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30754 | 0.30754 | 0.30754 | 0.0 | 44.85 Neigh | 0.26301 | 0.26301 | 0.26301 | 0.0 | 38.35 Comm | 0.045237 | 0.045237 | 0.045237 | 0.0 | 6.60 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.03 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.17 Other | | 0.06857 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5848 Ave neighs/atom = 50.4138 Neighbor list builds = 1327 Dangerous builds = 1182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3129002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3129002 -235.19418 -235.19418 -262.7496 -156.78256 -218.91294 -412.55331 -235.19418 0 3129100 -235.2003 -235.2003 -3.4674044 -6.8153325 -7.7117923 4.1249117 -235.2003 0 3129200 -235.20035 -235.20035 3.1992128 5.0604694 5.5813783 -1.0442093 -235.20035 0 3129300 -235.20038 -235.20038 -6.9268988 -6.1538349 -6.0737938 -8.5530678 -235.20038 0 3129400 -235.20041 -235.20041 -2.7711705 -5.4289349 -6.1375749 3.2529982 -235.20041 0 3129500 -235.20044 -235.20044 2.6311922 4.1589841 4.5881407 -0.85354818 -235.20044 0 3129600 -235.20046 -235.20046 -5.7804971 -5.121865 -5.049987 -7.1696391 -235.20046 0 3129700 -235.20048 -235.20048 -2.1729197 -4.3640024 -4.9456307 2.7908741 -235.20048 0 3129800 -235.2005 -235.2005 2.334005 3.7259383 4.1164248 -0.84034818 -235.2005 0 3129900 -235.20052 -235.20052 -4.9479527 -4.3232154 -4.2460378 -6.2746051 -235.20052 0 3130000 -235.20054 -235.20054 -1.9773885 -3.891618 -4.4001904 2.3596428 -235.20054 0 3130100 -235.20055 -235.20055 2.3577173 3.5244622 3.8578027 -0.30911296 -235.20055 0 3130200 -235.20057 -235.20057 -4.3400085 -3.7514625 -3.6733028 -5.59526 -235.20057 0 3130300 -235.20058 -235.20058 -1.8677468 -3.6051325 -4.0672325 2.0691247 -235.20058 0 3130400 -235.20059 -235.20059 2.3722695 3.3659189 3.6553027 0.095586733 -235.20059 0 3130500 -235.20061 -235.20061 -3.8290683 -3.2752422 -3.1975292 -5.0144335 -235.20061 0 3130600 -235.20062 -235.20062 -1.7285828 -3.3251618 -3.7495345 1.8889481 -235.20062 0 3130700 -235.20063 -235.20063 2.4222311 3.2779702 3.5326921 0.45603104 -235.20063 0 3130800 -235.20064 -235.20064 -3.295085 -2.7627024 -2.6819685 -4.4405841 -235.20064 0 3130900 -235.20065 -235.20065 -1.4847995 -2.9656284 -3.3566222 1.8678522 -235.20065 0 3131000 -235.20065 -235.20065 2.5116007 3.255155 3.4824531 0.79719406 -235.20065 0 3131100 -235.20066 -235.20066 -2.9487933 -2.4111235 -2.3238037 -4.1114525 -235.20066 0 3131200 -235.20067 -235.20067 -1.3976053 -2.7603364 -3.1200609 1.6875813 -235.20067 0 3131300 -235.20068 -235.20068 2.6914681 3.3308112 3.5345464 1.2090467 -235.20068 0 3131400 -235.20069 -235.20069 -2.7692414 -2.1886823 -2.0879829 -4.0310592 -235.20069 0 3131500 -235.20083 -235.20083 -8.6128895 -9.822448 -10.260106 -5.7561149 -235.20083 0 3131600 -235.20088 -235.20088 1.2912197 0.97160483 2.341677 0.56037734 -235.20088 0 3131700 -235.20088 -235.20088 -0.053925733 0.58448676 0.58129779 -1.3275617 -235.20088 0 3131800 -235.20408 -235.20408 17.257036 16.616648 16.655167 18.499293 -235.20408 0 3131900 -235.20493 -235.20493 -7.8161176 -3.0137929 -1.6505705 -18.783989 -235.20493 0 3132000 -235.20508 -235.20508 9.0476059 4.7122575 3.5028606 18.9277 -235.20508 0 3132100 -235.20522 -235.20522 -15.102827 -18.290604 -19.470363 -7.5475146 -235.20522 0 3132200 -235.20537 -235.20537 -7.009324 -2.7822595 -1.5264959 -16.719216 -235.20537 0 3132300 -235.20551 -235.20551 9.3790481 4.8342621 3.504297 19.798585 -235.20551 0 3132400 -235.20567 -235.20567 -16.293854 -19.741842 -21.058225 -8.0814943 -235.20567 0 3132500 -235.20583 -235.20583 -7.2311732 -2.751992 -1.3591027 -17.582425 -235.20583 0 3132600 -235.20617 -235.20617 7.9593989 11.372524 12.63294 -0.12726692 -235.20617 0 3132700 -235.20636 -235.20636 -16.59848 -15.130926 -14.818964 -19.84555 -235.20636 0 3132800 -235.20655 -235.20655 -8.4377888 -15.629211 -18.248158 8.5640023 -235.20655 0 3132900 -235.20698 -235.20698 8.3814995 1.2914051 -1.1975572 25.050651 -235.20698 0 3133000 -235.20718 -235.20718 -17.819444 -21.578273 -23.1833 -8.6967612 -235.20718 0 3133100 -235.20737 -235.20737 -7.4444676 -2.888722 -1.2240327 -18.220648 -235.20737 0 3133200 -235.20755 -235.20755 10.230931 5.4114491 3.6786426 21.602701 -235.20755 0 3133300 -235.20875 -235.20875 6.6167476 3.5489332 2.3371118 13.964198 -235.20875 0 3133400 -235.20882 -235.20882 -10.236028 -12.397728 -13.416535 -4.8938213 -235.20882 0 3133500 -235.20888 -235.20888 -4.0254596 -1.5733336 -0.56727403 -9.9357712 -235.20888 0 3133600 -235.20896 -235.20896 -4.569382 -7.9933667 -9.4998876 3.7851084 -235.20896 0 3133700 -235.209 -235.209 4.0279525 5.5676531 6.279115 0.23708948 -235.209 0 3133800 -235.20905 -235.20905 -7.3608484 -6.7372567 -6.5430702 -8.8022183 -235.20905 0 3133900 -235.20908 -235.20908 -3.5746905 -6.5459805 -7.8630156 3.6849246 -235.20908 0 3134000 -235.20911 -235.20911 3.4231201 4.7235003 5.3300348 0.21582526 -235.20911 0 3134002 -235.20911 -235.20911 -3.3802395 -6.1891552 -7.4377809 3.4862175 -235.20911 0 Loop time of 3.42265 on 1 procs for 5000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.194179445 -235.209114548 -235.209114716 Force two-norm initial, final = 1.06497 0.0245629 Force max component initial, final = 0.885956 0.0159746 Final line search alpha, max atom move = 0.216867 0.00346436 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2488 | 1.2488 | 1.2488 | 0.0 | 36.49 Neigh | 1.6411 | 1.6411 | 1.6411 | 0.0 | 47.95 Comm | 0.24192 | 0.24192 | 0.24192 | 0.0 | 7.07 Output | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.03 Modify | 0.0043581 | 0.0043581 | 0.0043581 | 0.0 | 0.13 Other | | 0.2856 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5895 Ave neighs/atom = 50.819 Neighbor list builds = 7995 Dangerous builds = 7192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3134002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3134002 -235.23499 -235.23499 -247.79502 -145.43948 -197.5502 -400.39538 -235.23499 0 3134100 -235.23827 -235.23827 11.592844 6.8247338 3.884697 24.069102 -235.23827 0 3134200 -235.23843 -235.23843 -15.215113 -18.153821 -20.313927 -7.1775928 -235.23843 0 3134300 -235.23856 -235.23856 -5.7248442 -2.5571152 -0.632382 -13.985035 -235.23856 0 3134400 -235.23868 -235.23868 7.8917817 4.7487119 2.8530683 16.073565 -235.23868 0 3134500 -235.23877 -235.23877 -11.920342 -14.20409 -15.871537 -5.6853979 -235.23877 0 3134600 -235.23885 -235.23885 -4.7622815 -2.128333 -0.54824768 -11.610264 -235.23885 0 3134700 -235.23892 -235.23892 6.6858954 3.9065444 2.2334782 13.917663 -235.23892 0 3134800 -235.23906 -235.23906 4.6118581 6.3247395 7.4619048 0.048930075 -235.23906 0 3134900 -235.23912 -235.23912 -8.9657433 -8.1718736 -7.8358931 -10.889463 -235.23912 0 3135000 -235.23917 -235.23917 -4.5069103 -7.8486849 -10.035581 4.3635348 -235.23917 0 3135100 -235.23922 -235.23922 4.2160826 5.7979839 6.8407592 0.0095048756 -235.23922 0 3135200 -235.23927 -235.23927 -8.3385647 -7.5993781 -7.2900003 -10.126316 -235.23927 0 3135300 -235.23932 -235.23932 -4.2254902 -7.3504295 -9.3812945 4.0552533 -235.23932 0 3135400 -235.23936 -235.23936 3.9500009 5.4469917 6.4263842 -0.023373117 -235.23936 0 3135500 -235.23941 -235.23941 -7.9299807 -7.2260038 -6.9345642 -9.629374 -235.23941 0 3135600 -235.23945 -235.23945 -4.0456907 -7.0316475 -8.9576555 3.8522309 -235.23945 0 3135700 -235.23949 -235.23949 3.7757873 5.2215921 6.1598242 -0.054054397 -235.23949 0 3135800 -235.23953 -235.23953 -7.6752482 -6.9913998 -6.7117606 -9.3225841 -235.23953 0 3135900 -235.23957 -235.23957 -3.9259513 -6.8258605 -8.6779251 3.7259315 -235.23957 0 3136000 -235.23961 -235.23961 3.6631819 5.0824554 5.994486 -0.08739578 -235.23961 0 3136100 -235.23965 -235.23965 -7.5362867 -6.8630124 -6.5912954 -9.1545524 -235.23965 0 3136200 -235.23969 -235.23969 -3.8710216 -6.7280996 -8.5373109 3.6523458 -235.23969 0 3136300 -235.23973 -235.23973 3.6048181 5.0150462 5.9133141 -0.11390605 -235.23973 0 3136400 -235.23977 -235.23977 -7.4963937 -6.8248599 -6.5577965 -9.1065248 -235.23977 0 3136500 -235.23981 -235.23981 -3.8597389 -6.7103249 -8.4962425 3.6273506 -235.23981 0 3136600 -235.23985 -235.23985 3.5873798 5.0059196 5.9003444 -0.14412461 -235.23985 0 3136700 -235.23988 -235.23988 -7.5364131 -6.8591169 -6.594173 -9.1559493 -235.23988 0 3136800 -235.23992 -235.23992 -3.8889866 -6.7635868 -8.5432172 3.6398441 -235.23992 0 3136900 -235.23996 -235.23996 3.6064824 5.0483179 5.9470118 -0.17588244 -235.23996 0 3137000 -235.24 -235.24 -7.6536557 -6.9632415 -6.6983624 -9.2993633 -235.24 0 3137100 -235.24004 -235.24004 -3.9554019 -6.8835652 -8.6715571 3.6889166 -235.24004 0 3137200 -235.24008 -235.24008 3.6582468 5.1382465 6.0491508 -0.21265693 -235.24008 0 3137300 -235.24013 -235.24013 -7.8407535 -7.1302999 -6.864359 -9.5276017 -235.24013 0 3137400 -235.24017 -235.24017 -4.0583992 -7.0690661 -8.8772379 3.7711062 -235.24017 0 3137500 -235.24021 -235.24021 3.7443315 5.2784667 6.2083293 -0.25380155 -235.24021 0 3137600 -235.24025 -235.24025 -8.1143847 -7.3751681 -7.1067175 -9.8612687 -235.24025 0 3137700 -235.2403 -235.2403 -4.2026534 -7.3311717 -9.1732352 3.8964467 -235.2403 0 3137800 -235.24035 -235.24035 3.8682367 5.4772406 6.4351497 -0.30768012 -235.24035 0 3137900 -235.24039 -235.24039 -8.4695123 -7.6926254 -7.4184708 -10.297441 -235.24039 0 3138000 -235.24044 -235.24044 -4.3754669 -7.6499454 -9.5357622 4.0593069 -235.24044 0 3138100 -235.24049 -235.24049 4.0189387 5.7187959 6.7111103 -0.37309001 -235.24049 0 3138200 -235.24055 -235.24055 -8.8801423 -8.0601332 -7.7786167 -10.801677 -235.24055 0 3138300 -235.2406 -235.2406 -4.5697126 -8.0088237 -9.9464041 4.24609 -235.2406 0 3138400 -235.24065 -235.24065 4.1857571 5.9855957 7.0149577 -0.44328199 -235.24065 0 3138500 -235.24071 -235.24071 -9.3133525 -8.443259 -8.1519692 -11.344829 -235.24071 0 3138600 -235.24077 -235.24077 -4.7460442 -8.353616 -10.337513 4.4529959 -235.24077 0 3138700 -235.24083 -235.24083 4.3611251 6.2738165 7.3431173 -0.53355858 -235.24083 0 3138800 -235.2409 -235.2409 -9.7491139 -8.8285682 -8.5271665 -11.891607 -235.2409 0 3138900 -235.24096 -235.24096 -4.9195079 -8.6907302 -10.722336 4.6545423 -235.24096 0 3139000 -235.24103 -235.24103 4.5266077 6.53664 7.6448379 -0.60165468 -235.24103 0 3139002 -235.24103 -235.24103 -4.9889683 -8.8097901 -10.872194 4.7150795 -235.24103 0 Loop time of 3.3395 on 1 procs for 5000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.234985761 -235.241027343 -235.241027711 Force two-norm initial, final = 1.01552 0.035537 Force max component initial, final = 0.85959 0.0233106 Final line search alpha, max atom move = 0.141606 0.00330092 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2046 | 1.2046 | 1.2046 | 0.0 | 36.07 Neigh | 1.6159 | 1.6159 | 1.6159 | 0.0 | 48.39 Comm | 0.23864 | 0.23864 | 0.23864 | 0.0 | 7.15 Output | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.03 Modify | 0.0043364 | 0.0043364 | 0.0043364 | 0.0 | 0.13 Other | | 0.2752 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 8332 Dangerous builds = 7500 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3139002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3139002 -235.28547 -235.28547 -243.6728 -104.12284 -171.44987 -455.44569 -235.28547 0 3139100 -235.30322 -235.30322 14.446562 8.5488695 4.5195499 30.271267 -235.30322 0 3139200 -235.30352 -235.30352 -20.980733 -24.463599 -27.938908 -10.539691 -235.30352 0 3139300 -235.30375 -235.30375 -8.1246269 -4.0133356 -0.88529846 -19.475247 -235.30375 0 3139400 -235.30396 -235.30396 9.7359126 5.9024358 3.091099 20.214203 -235.30396 0 3139500 -235.3041 -235.3041 -14.782969 -17.242506 -19.683472 -7.4229289 -235.3041 0 3139600 -235.30422 -235.30422 -5.9101036 -2.9200805 -0.64517144 -14.165059 -235.30422 0 3139700 -235.30432 -235.30432 7.4485987 4.4103186 2.1688578 15.76662 -235.30432 0 3139800 -235.30449 -235.30449 4.7074049 6.4168401 7.9599891 -0.25461441 -235.30449 0 3139900 -235.30456 -235.30456 -9.5581325 -8.7117184 -8.298158 -11.664521 -235.30456 0 3140000 -235.30462 -235.30462 -4.7607021 -7.9974697 -10.769394 4.4847573 -235.30462 0 3140100 -235.30467 -235.30467 4.0896516 5.5731975 6.910854 -0.21509679 -235.30467 0 3140200 -235.30473 -235.30473 -8.4355621 -7.6947696 -7.3334295 -10.278487 -235.30473 0 3140300 -235.30477 -235.30477 -4.2629036 -7.1494541 -9.622973 3.9837164 -235.30477 0 3140400 -235.30482 -235.30482 3.6612053 4.9906767 6.1878576 -0.19491829 -235.30482 0 3140500 -235.30486 -235.30486 -7.6350645 -6.9688465 -6.6444933 -9.2918536 -235.30486 0 3140600 -235.3049 -235.3049 -3.8952657 -6.52341 -8.7773048 3.6149177 -235.3049 0 3140700 -235.30494 -235.30494 3.3377623 4.5504944 5.6422297 -0.17943729 -235.30494 0 3140800 -235.30497 -235.30497 -7.0154938 -6.406961 -6.1109949 -8.5285256 -235.30497 0 3140900 -235.30501 -235.30501 -3.6026187 -6.0263879 -8.1059799 3.3245115 -235.30501 0 3141000 -235.30504 -235.30504 3.0775524 4.1971431 5.2044333 -0.16891914 -235.30504 0 3141100 -235.30507 -235.30507 -6.5098264 -5.9479098 -5.6749826 -7.9065867 -235.30507 0 3141200 -235.3051 -235.3051 -3.3598127 -5.6145236 -7.549813 3.0848985 -235.3051 0 3141300 -235.30512 -235.30512 2.8634313 3.9087939 4.8485045 -0.16700454 -235.30512 0 3141400 -235.30515 -235.30515 -6.042606 -5.5101971 -5.24732 -7.3703009 -235.30515 0 3141500 -235.30518 -235.30518 -2.9928174 -5.0601392 -6.8323884 2.9140753 -235.30518 0 3141600 -235.3052 -235.3052 2.6931221 3.7067233 4.6151692 -0.24252605 -235.3052 0 3141700 -235.30522 -235.30522 -5.5978499 -5.0815001 -4.8186715 -6.8933781 -235.30522 0 3141800 -235.30525 -235.30525 -2.6568888 -4.5526141 -6.1750539 2.7570017 -235.30525 0 3141900 -235.30527 -235.30527 2.5573823 3.5407886 4.4199054 -0.28854703 -235.30527 0 3142000 -235.30529 -235.30529 -5.2143965 -4.7095046 -4.4446371 -6.4890478 -235.30529 0 3142100 -235.30531 -235.30531 -2.3840913 -4.1332891 -5.6283249 2.6093403 -235.30531 0 3142200 -235.30532 -235.30532 2.4366246 3.3903724 4.2415505 -0.32204915 -235.30532 0 3142300 -235.30534 -235.30534 -4.8800713 -4.3874951 -4.122843 -6.1298759 -235.30534 0 3142400 -235.30536 -235.30536 -2.1566061 -3.7778688 -5.1618384 2.469889 -235.30536 0 3142500 -235.30538 -235.30538 2.3308204 3.2563379 4.0807983 -0.34467511 -235.30538 0 3142600 -235.30539 -235.30539 -4.5840971 -4.1029112 -3.8390411 -5.8103389 -235.30539 0 3142700 -235.30541 -235.30541 -1.9623403 -3.4700609 -4.755828 2.3388678 -235.30541 0 3142800 -235.30542 -235.30542 2.2457176 3.141381 3.9388957 -0.34312398 -235.30542 0 3142900 -235.30544 -235.30544 -4.3248834 -3.8547574 -3.5923008 -5.5275921 -235.30544 0 3143000 -235.30545 -235.30545 -1.8855767 -3.3176773 -4.5396755 2.2006228 -235.30545 0 3143100 -235.30547 -235.30547 2.2489641 3.0811801 3.8266809 -0.1609687 -235.30547 0 3143200 -235.30548 -235.30548 -4.086719 -3.6292396 -3.3701688 -5.2607485 -235.30548 0 3143300 -235.30549 -235.30549 -1.8350966 -3.2066692 -4.3779039 2.0792833 -235.30549 0 3143400 -235.3055 -235.3055 2.2478716 3.0214372 3.7187564 0.0034212557 -235.3055 0 3143500 -235.30552 -235.30552 -3.8586529 -3.4136054 -3.1580618 -5.0042914 -235.30552 0 3143600 -235.30553 -235.30553 -1.7806008 -3.0956949 -4.2193492 1.9732416 -235.30553 0 3143700 -235.30554 -235.30554 2.242648 2.9616817 3.6140911 0.15217119 -235.30554 0 3143800 -235.30555 -235.30555 -3.6362755 -3.2033393 -2.951253 -4.7542342 -235.30555 0 3143900 -235.30556 -235.30556 -1.6943687 -2.9560498 -4.0337402 1.9066838 -235.30556 0 3144000 -235.30557 -235.30557 2.2811556 2.9504526 3.5631402 0.3298739 -235.30557 0 3144002 -235.30557 -235.30557 -1.6513881 -2.8953441 -3.9573916 1.8985713 -235.30557 0 Loop time of 3.4042 on 1 procs for 5000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -235.285467072 -235.305571063 -235.305571117 Force two-norm initial, final = 1.08504 0.0128713 Force max component initial, final = 0.976897 0.00848249 Final line search alpha, max atom move = 0.43248 0.00366851 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2252 | 1.2252 | 1.2252 | 0.0 | 35.99 Neigh | 1.6459 | 1.6459 | 1.6459 | 0.0 | 48.35 Comm | 0.2449 | 0.2449 | 0.2449 | 0.0 | 7.19 Output | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.02 Modify | 0.0043905 | 0.0043905 | 0.0043905 | 0.0 | 0.13 Other | | 0.2829 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 8298 Dangerous builds = 7462 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3144002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3144002 -235.36096 -235.36096 -134.74047 -37.140978 -68.717536 -298.36288 -235.36096 0 3144100 -235.36288 -235.36288 -34.515805 -39.826361 -46.12503 -17.596024 -235.36288 0 3144200 -235.36327 -235.36327 -8.5994601 -4.6544847 -0.94893682 -20.194959 -235.36327 0 3144300 -235.36342 -235.36342 8.0861783 5.1351069 2.4339931 16.689435 -235.36342 0 3144400 -235.36351 -235.36351 -10.663308 -12.278471 -14.303106 -5.4083466 -235.36351 0 3144500 -235.36356 -235.36356 -4.060008 -2.177485 -0.34379099 -9.6587481 -235.36356 0 3144600 -235.36361 -235.36361 5.1175528 3.1838945 1.3710308 10.797733 -235.36361 0 3144700 -235.36365 -235.36365 -7.978093 -9.1836379 -10.705873 -4.0447678 -235.36365 0 3144800 -235.36371 -235.36371 -3.059412 -1.6350428 -0.24739833 -7.2957948 -235.36371 0 3144900 -235.36374 -235.36374 4.0678554 2.5088164 1.0337689 8.6609808 -235.36374 0 3145000 -235.36377 -235.36377 -6.6298621 -7.6283968 -8.8942781 -3.3669114 -235.36377 0 3145100 -235.3638 -235.3638 -2.7600596 -1.4016118 -0.072239745 -6.8063272 -235.3638 0 3145200 -235.36382 -235.36382 3.7424866 2.4252595 1.1849212 7.6172792 -235.36382 0 3145300 -235.36384 -235.36384 -5.8184938 -6.6685975 -7.7543936 -3.0324903 -235.36384 0 3145400 -235.36386 -235.36386 -2.5534136 -1.3373909 -0.15021741 -6.1726325 -235.36386 0 3145500 -235.36422 -235.36422 -1.6175288 -0.69635073 0.21313982 -4.3693754 -235.36422 0 3145600 -235.36423 -235.36423 2.7265392 1.9943717 1.3126954 4.8725504 -235.36423 0 3145700 -235.36424 -235.36424 -2.9818235 -3.4710356 -4.089744 -1.3846908 -235.36424 0 3145800 -235.36435 -235.36435 -15.498732 -16.871559 -18.774236 -10.850401 -235.36435 0 3145900 -235.36444 -235.36444 0.43089942 -1.4833002 3.000272 -0.2242735 -235.36444 0 3146000 -235.36444 -235.36444 -0.21402771 0.28343769 -0.527054 -0.3984668 -235.36444 0 3146100 -235.36445 -235.36445 1.6650106 -1.5399745 2.5259502 4.009056 -235.36445 0 3146200 -235.36445 -235.36445 -0.035538417 0.069144349 -0.061415921 -0.11434368 -235.36445 0 3146300 -235.36445 -235.36445 -0.0027450545 -0.0082363743 0.003346798 -0.0033455872 -235.36445 0 3146400 -235.36445 -235.36445 -0.00080424375 -0.0010028333 -0.00061163337 -0.00079826454 -235.36445 0 3146500 -235.36445 -235.36445 -0.00010404532 -1.0740066e-05 -0.00012056308 -0.00018083282 -235.36445 0 3146600 -235.36445 -235.36445 -1.8486271e-09 -8.4643034e-09 1.6182224e-09 1.3001999e-09 -235.36445 0 3146649 -235.36445 -235.36445 -1.2624569e-08 -3.0676315e-08 8.7154692e-09 -1.591286e-08 -235.36445 0 Loop time of 1.54208 on 1 procs for 2647 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 = -235.360958223 -235.364446676 -235.364446676 Force two-norm initial, final = 0.6712 7.72802e-11 Force max component initial, final = 0.639571 6.57229e-11 Final line search alpha, max atom move = 1 6.57229e-11 Iterations, force evaluations = 2647 5293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63235 | 0.63235 | 0.63235 | 0.0 | 41.01 Neigh | 0.65701 | 0.65701 | 0.65701 | 0.0 | 42.61 Comm | 0.10357 | 0.10357 | 0.10357 | 0.0 | 6.72 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.03 Modify | 0.002388 | 0.002388 | 0.002388 | 0.0 | 0.15 Other | | 0.1463 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 3062 Dangerous builds = 2731 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3146649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3146649 -235.40775 -235.40775 -124.22414 -76.174527 -46.136018 -250.36188 -235.40775 0 3146700 -235.40873 -235.40873 -16.697985 -29.166777 -39.87024 18.943062 -235.40873 0 3146800 -235.40922 -235.40922 7.8168496 10.979788 14.000071 -1.5293098 -235.40922 0 3146900 -235.40936 -235.40936 -10.994131 -10.063001 -9.5174921 -13.4019 -235.40936 0 3147000 -235.40942 -235.40942 -1.4189642 -2.7539692 -3.9935997 2.4906761 -235.40942 0 3147100 -235.40946 -235.40946 2.7976218 3.8419951 4.8921304 -0.34126 -235.40946 0 3147200 -235.40949 -235.40949 -5.1782153 -4.7017014 -4.3978006 -6.4351439 -235.40949 0 3147300 -235.4095 -235.4095 -1.8684096 -3.3039779 -4.6719852 2.3707342 -235.4095 0 3147400 -235.40961 -235.40961 10.79857 9.5863607 6.8760367 15.933314 -235.40961 0 3147500 -235.40964 -235.40964 -0.81176052 -0.75417624 -0.8489514 -0.83215392 -235.40964 0 3147600 -235.40964 -235.40964 0.16534988 0.058731596 0.45198002 -0.014661985 -235.40964 0 3147700 -235.40964 -235.40964 0.015959232 0.020812953 0.022485445 0.0045792993 -235.40964 0 3147800 -235.40964 -235.40964 -0.0030003382 -0.0014029916 -0.0022903162 -0.0053077067 -235.40964 0 3147900 -235.40964 -235.40964 -0.001912454 -0.0020556737 0.0007331277 -0.0044148159 -235.40964 0 3148000 -235.40964 -235.40964 -0.0054575067 -0.007583718 -0.0045250109 -0.0042637912 -235.40964 0 3148100 -235.40964 -235.40964 0.0019740791 0.0020514215 0.002075112 0.0017957037 -235.40964 0 3148200 -235.40964 -235.40964 -1.9114563e-05 -3.4103751e-05 -3.2893122e-05 9.653183e-06 -235.40964 0 3148246 -235.40964 -235.40964 -2.8261955e-05 -2.3521059e-05 -1.6169809e-05 -4.5094996e-05 -235.40964 0 Loop time of 0.807268 on 1 procs for 1597 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 = -235.407751638 -235.409643714 -235.409643714 Force two-norm initial, final = 0.577117 1.18512e-07 Force max component initial, final = 0.536562 9.66725e-08 Final line search alpha, max atom move = 1 9.66725e-08 Iterations, force evaluations = 1597 3193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37886 | 0.37886 | 0.37886 | 0.0 | 46.93 Neigh | 0.28518 | 0.28518 | 0.28518 | 0.0 | 35.33 Comm | 0.052955 | 0.052955 | 0.052955 | 0.0 | 6.56 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.03 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.17 Other | | 0.08862 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 50.3966 Neighbor list builds = 1307 Dangerous builds = 1163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3148246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3148246 -235.43975 -235.43975 -89.354569 -70.748958 -6.1797475 -191.135 -235.43975 0 3148300 -235.44052 -235.44052 -18.762938 -9.639859 -4.51614 -42.132816 -235.44052 0 3148400 -235.44095 -235.44095 12.145619 7.6967966 5.0145213 23.725538 -235.44095 0 3148500 -235.44109 -235.44109 -11.324769 -13.330643 -14.842976 -5.8006873 -235.44109 0 3148600 -235.44114 -235.44114 -4.4364983 -0.72301355 1.7393644 -14.325846 -235.44114 0 3148700 -235.44117 -235.44117 3.9146368 2.6588738 1.8545991 7.2304376 -235.44117 0 3148800 -235.44118 -235.44118 -4.7152501 -5.4691051 -6.0578983 -2.6187469 -235.44118 0 3148900 -235.4412 -235.4412 -1.8031183 -0.71243993 0.019863656 -4.7167785 -235.4412 0 3149000 -235.44128 -235.44128 -11.183561 -12.069793 -12.770258 -8.7106314 -235.44128 0 3149100 -235.44129 -235.44129 -1.1305469 -1.1364506 0.5195733 -2.7747635 -235.44129 0 3149200 -235.4413 -235.4413 0.36128216 0.34128149 0.36445233 0.37811265 -235.4413 0 3149300 -235.4413 -235.4413 0.00034676106 0.0054447605 -0.0029510543 -0.001453423 -235.4413 0 3149346 -235.4413 -235.4413 0.00024056656 0.0015219817 0.00073235711 -0.0015326392 -235.4413 0 Loop time of 0.633863 on 1 procs for 1100 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.439746404 -235.441295726 -235.441295726 Force two-norm initial, final = 0.444424 5.21116e-06 Force max component initial, final = 0.409544 3.28501e-06 Final line search alpha, max atom move = 1 3.28501e-06 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25763 | 0.25763 | 0.25763 | 0.0 | 40.64 Neigh | 0.27201 | 0.27201 | 0.27201 | 0.0 | 42.91 Comm | 0.043383 | 0.043383 | 0.043383 | 0.0 | 6.84 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.15 Other | | 0.05972 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 1311 Dangerous builds = 1159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3149346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3149346 -235.45985 -235.45985 -67.640879 -57.382362 10.908485 -156.44876 -235.45985 0 3149400 -235.4613 -235.4613 -4.9021061 -2.3964266 -1.2569094 -11.052982 -235.4613 0 3149500 -235.46134 -235.46134 4.7474358 3.0222894 2.2078895 9.0121286 -235.46134 0 3149600 -235.46137 -235.46137 -5.9153495 -6.9943491 -7.5573309 -3.1943685 -235.46137 0 3149700 -235.46139 -235.46139 -0.90752237 2.2400852 3.7827383 -8.7453906 -235.46139 0 3149800 -235.4615 -235.4615 -0.58271731 -0.73134665 0.032411772 -1.0492171 -235.4615 0 3149900 -235.46151 -235.46151 -0.26674404 -0.367953 -0.41989539 -0.012383718 -235.46151 0 3150000 -235.46151 -235.46151 -0.0022803005 -0.023182955 0.014027084 0.0023149694 -235.46151 0 3150048 -235.46151 -235.46151 -0.0045755546 0.0035232414 -0.0080921758 -0.0091577295 -235.46151 0 Loop time of 0.360279 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 = -235.459850386 -235.461508737 -235.461508737 Force two-norm initial, final = 0.365907 4.63507e-05 Force max component initial, final = 0.335171 1.9627e-05 Final line search alpha, max atom move = 1 1.9627e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16036 | 0.16036 | 0.16036 | 0.0 | 44.51 Neigh | 0.13878 | 0.13878 | 0.13878 | 0.0 | 38.52 Comm | 0.024098 | 0.024098 | 0.024098 | 0.0 | 6.69 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.04 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.17 Other | | 0.03631 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5830 Ave neighs/atom = 50.2586 Neighbor list builds = 700 Dangerous builds = 620 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3150048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3150048 -235.47182 -235.47182 -54.282138 -44.892472 13.746443 -131.70038 -235.47182 0 3150100 -235.47352 -235.47352 6.1202281 3.9469022 3.2475425 11.166239 -235.47352 0 3150200 -235.47357 -235.47357 -7.7851005 -9.3151633 -9.8360316 -4.2041064 -235.47357 0 3150300 -235.4736 -235.4736 -3.7362917 -1.769911 -1.1131669 -8.3257973 -235.4736 0 3150400 -235.47362 -235.47362 4.131126 3.708263 3.5612493 5.1238655 -235.47362 0 3150500 -235.47376 -235.47376 -10.660058 -16.334555 -5.1021408 -10.543478 -235.47376 0 3150600 -235.47379 -235.47379 -0.75458756 -0.80455457 -1.2496617 -0.20954639 -235.47379 0 3150700 -235.47379 -235.47379 -0.0034855338 -0.023105735 0.039043506 -0.026394373 -235.47379 0 3150800 -235.47379 -235.47379 0.0062134927 -0.01742009 0.0070280961 0.029032472 -235.47379 0 3150900 -235.47379 -235.47379 0.0085004679 0.01503922 -0.00059431005 0.011056494 -235.47379 0 3151000 -235.47379 -235.47379 0.0019909395 0.0027362284 -0.00015326306 0.0033898533 -235.47379 0 3151097 -235.47379 -235.47379 -0.0008217923 -0.0004449282 -0.00082934767 -0.001191101 -235.47379 0 Loop time of 0.469863 on 1 procs for 1049 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 = -235.471824127 -235.473793598 -235.473793598 Force two-norm initial, final = 0.307929 3.27788e-06 Force max component initial, final = 0.282114 2.5526e-06 Final line search alpha, max atom move = 1 2.5526e-06 Iterations, force evaluations = 1049 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23441 | 0.23441 | 0.23441 | 0.0 | 49.89 Neigh | 0.15029 | 0.15029 | 0.15029 | 0.0 | 31.99 Comm | 0.030102 | 0.030102 | 0.030102 | 0.0 | 6.41 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.19 Other | | 0.05399 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5800 ave 5800 max 5800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5800 Ave neighs/atom = 50 Neighbor list builds = 736 Dangerous builds = 654 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3151097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3151097 -235.47883 -235.47883 -37.797033 -36.291422 12.920471 -90.020147 -235.47883 0 3151100 -235.47889 -235.47889 -23.842036 -28.455842 -37.452112 -5.6181531 -235.47889 0 3151200 -235.47996 -235.47996 -0.45208591 4.1594581 4.0172725 -9.5329883 -235.47996 0 3151300 -235.47999 -235.47999 -0.24483865 -0.090187042 -0.10891871 -0.53541019 -235.47999 0 3151400 -235.47999 -235.47999 -0.26261945 -0.34494148 -0.360753 -0.08216386 -235.47999 0 3151500 -235.47999 -235.47999 -0.81312083 -0.44673908 -0.86048459 -1.1321388 -235.47999 0 3151600 -235.47999 -235.47999 0.0054478763 -0.0017821707 0.0071684466 0.010957353 -235.47999 0 3151700 -235.47999 -235.47999 1.1820224e-05 1.3141222e-05 2.639256e-05 -4.073111e-06 -235.47999 0 3151800 -235.47999 -235.47999 3.0476117e-08 3.4412178e-07 8.6504469e-09 -2.6134387e-07 -235.47999 0 3151900 -235.47999 -235.47999 -9.9976169e-07 -6.5759417e-07 -2.1932185e-06 -1.4847235e-07 -235.47999 0 3152000 -235.47999 -235.47999 -8.9053513e-07 -1.3345375e-06 -1.1766885e-06 -1.6037938e-07 -235.47999 0 3152100 -235.47999 -235.47999 -1.068774e-07 -9.8551956e-08 -9.6162058e-09 -2.1246403e-07 -235.47999 0 3152172 -235.47999 -235.47999 1.7376379e-09 1.5939806e-08 -1.0938163e-08 2.1127145e-10 -235.47999 0 Loop time of 0.373677 on 1 procs for 1075 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478833919 -235.479987497 -235.479987497 Force two-norm initial, final = 0.215726 4.84775e-11 Force max component initial, final = 0.1928 3.41341e-11 Final line search alpha, max atom move = 1 3.41341e-11 Iterations, force evaluations = 1075 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25271 | 0.25271 | 0.25271 | 0.0 | 67.63 Neigh | 0.039918 | 0.039918 | 0.039918 | 0.0 | 10.68 Comm | 0.020729 | 0.020729 | 0.020729 | 0.0 | 5.55 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.05 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.26 Other | | 0.05915 | | | 15.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5784 ave 5784 max 5784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5784 Ave neighs/atom = 49.8621 Neighbor list builds = 192 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3152172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3152172 -235.47932 -235.47932 3.7838007 -23.384862 22.793048 11.943217 -235.47932 0 3152200 -235.47933 -235.47933 2.1830038 3.8521905 3.2755143 -0.57869357 -235.47933 0 3152300 -235.47935 -235.47935 -0.38186368 -0.10249454 -0.68271832 -0.36037819 -235.47935 0 3152400 -235.47935 -235.47935 0.036974498 0.0057291746 0.00059270075 0.10460162 -235.47935 0 3152500 -235.47935 -235.47935 0.02352823 0.012534769 0.03572982 0.022320101 -235.47935 0 3152600 -235.47935 -235.47935 -0.001718178 -0.010288243 -0.0096657909 0.0147995 -235.47935 0 3152700 -235.47935 -235.47935 -0.0021452242 -0.0072873995 -0.0032799195 0.0041316463 -235.47935 0 3152800 -235.47935 -235.47935 -0.00055397275 -0.0026408032 0.0016025577 -0.00062367275 -235.47935 0 3152900 -235.47935 -235.47935 0.00037781122 0.00018964185 0.0011707816 -0.00022698975 -235.47935 0 3153000 -235.47935 -235.47935 3.7034503e-05 9.133494e-05 -5.2085177e-06 2.4977087e-05 -235.47935 0 3153082 -235.47935 -235.47935 1.0438298e-07 1.4012238e-06 -2.6382873e-07 -8.2424615e-07 -235.47935 0 Loop time of 0.294367 on 1 procs for 910 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 = -235.479316642 -235.479345967 -235.479345967 Force two-norm initial, final = 0.0748743 3.64451e-09 Force max component initial, final = 0.050077 3.00127e-09 Final line search alpha, max atom move = 1 3.00127e-09 Iterations, force evaluations = 910 1819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20216 | 0.20216 | 0.20216 | 0.0 | 68.68 Neigh | 0.028684 | 0.028684 | 0.028684 | 0.0 | 9.74 Comm | 0.016053 | 0.016053 | 0.016053 | 0.0 | 5.45 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.05 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.28 Other | | 0.0465 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5785 ave 5785 max 5785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5785 Ave neighs/atom = 49.8707 Neighbor list builds = 138 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3153082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3153082 -235.47436 -235.47436 18.29721 -25.741157 15.51904 65.113747 -235.47436 0 3153100 -235.47458 -235.47458 -13.158771 -27.687865 -22.793189 11.00474 -235.47458 0 3153200 -235.47476 -235.47476 3.9325231 7.7475686 6.803213 -2.7532123 -235.47476 0 3153300 -235.47482 -235.47482 -6.8969961 -6.1070581 -6.3127446 -8.2711855 -235.47482 0 3153400 -235.47485 -235.47485 -1.8294087 -3.9823303 -3.5072205 2.0013248 -235.47485 0 3153500 -235.47489 -235.47489 -1.2882611 2.6124255 -5.8447286 -0.63248022 -235.47489 0 3153600 -235.47489 -235.47489 0.13911518 0.22559152 0.083845677 0.10790835 -235.47489 0 3153700 -235.47489 -235.47489 0.0019319151 0.011429879 -0.092173222 0.086539088 -235.47489 0 3153716 -235.47489 -235.47489 0.031350863 0.028451803 0.031162897 0.034437888 -235.47489 0 Loop time of 0.33573 on 1 procs for 634 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.474358368 -235.474892519 -235.474892519 Force two-norm initial, final = 0.159766 0.000117813 Force max component initial, final = 0.139438 7.37301e-05 Final line search alpha, max atom move = 1 7.37301e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14475 | 0.14475 | 0.14475 | 0.0 | 43.12 Neigh | 0.13417 | 0.13417 | 0.13417 | 0.0 | 39.96 Comm | 0.02301 | 0.02301 | 0.02301 | 0.0 | 6.85 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.04 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.16 Other | | 0.03312 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 654 Dangerous builds = 580 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3153716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3153716 -235.46614 -235.46614 -17.51263 -69.478133 -2.3654364 19.305678 -235.46614 0 3153800 -235.4663 -235.4663 -7.5971273 -9.6548734 -8.9903454 -4.1461632 -235.4663 0 3153900 -235.46632 -235.46632 -1.4202032 0.13862788 -0.36126868 -4.0379687 -235.46632 0 3154000 -235.46632 -235.46632 -0.33376544 -0.5116527 -0.58856214 0.098918511 -235.46632 0 3154100 -235.46633 -235.46633 -0.000290501 0.017853094 -0.010336829 -0.0083877681 -235.46633 0 3154200 -235.46633 -235.46633 -0.00072817947 0.0012668945 -0.00069388418 -0.0027575488 -235.46633 0 3154300 -235.46633 -235.46633 -0.00051091216 -0.00071146437 -0.0022357059 0.0014144337 -235.46633 0 3154400 -235.46633 -235.46633 -0.00013509743 -0.00041865486 0.00019436468 -0.0001810021 -235.46633 0 3154500 -235.46633 -235.46633 -0.0040045915 -0.0023304213 -0.004087159 -0.0055961942 -235.46633 0 3154515 -235.46633 -235.46633 -0.0028456445 -0.0052414045 -0.0050750336 0.0017795046 -235.46633 0 Loop time of 0.301617 on 1 procs for 799 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.466144046 -235.466325006 -235.466325006 Force two-norm initial, final = 0.157026 1.61271e-05 Force max component initial, final = 0.148791 1.12283e-05 Final line search alpha, max atom move = 1 1.12283e-05 Iterations, force evaluations = 799 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1679 | 0.1679 | 0.1679 | 0.0 | 55.67 Neigh | 0.076093 | 0.076093 | 0.076093 | 0.0 | 25.23 Comm | 0.018357 | 0.018357 | 0.018357 | 0.0 | 6.09 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.04 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.29 Other | | 0.03826 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5831 Ave neighs/atom = 50.2672 Neighbor list builds = 392 Dangerous builds = 349 All done Total wall time: 0:30:54 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.90912 4.90912 4.90912 Created orthogonal box = (0 0 0) to (6.01242 3.47127 164.388) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.01656 6.94255 8.50285 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 2 1 43 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) = 4.337 | 4.337 | 4.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -234.58012 -234.58012 4649.0721 3333.998 3333.998 7279.2202 -234.58012 0 100 -235.3304 -235.3304 149.85464 253.15665 253.15665 -56.749382 -235.3304 0 200 -235.33174 -235.33174 21.588085 13.128652 13.128652 38.506952 -235.33174 0 300 -235.33225 -235.33225 -22.216525 -28.164486 -28.164486 -10.320603 -235.33225 0 400 -235.33696 -235.33696 26.168546 14.097064 14.097064 50.311509 -235.33696 0 500 -235.33761 -235.33761 -21.846657 -27.205278 -27.205278 -11.129413 -235.33761 0 600 -235.33785 -235.33785 -5.9927324 -1.2549957 -1.2549957 -15.468206 -235.33785 0 700 -235.338 -235.338 9.2440757 4.5048359 4.5048359 18.722555 -235.338 0 800 -235.33993 -235.33993 6.768807 3.0826713 3.0826713 14.141078 -235.33993 0 900 -235.34001 -235.34001 -10.358236 -12.865971 -12.865971 -5.3427653 -235.34001 0 1000 -235.34007 -235.34007 -3.9599939 -1.1361912 -1.1361912 -9.6075995 -235.34007 0 1100 -235.34045 -235.34045 -4.0028281 -7.9707278 -7.9707278 3.9329714 -235.34045 0 1200 -235.34051 -235.34051 3.921181 5.8588731 5.8588731 0.045796613 -235.34051 0 1300 -235.34056 -235.34056 -8.2738089 -7.8435026 -7.8435026 -9.1344215 -235.34056 0 1400 -235.34062 -235.34062 -3.885122 -8.2714161 -8.2714161 4.8874662 -235.34062 0 1500 -235.34067 -235.34067 3.8053871 5.7210159 5.7210159 -0.025870546 -235.34067 0 1600 -235.34072 -235.34072 -8.0216608 -7.5767171 -7.5767171 -8.9115482 -235.34072 0 1700 -235.34077 -235.34077 -3.7756294 -8.0315608 -8.0315608 4.7362333 -235.34077 0 1800 -235.34082 -235.34082 3.6729749 5.5451563 5.5451563 -0.071387887 -235.34082 0 1900 -235.34087 -235.34087 -7.8052137 -7.3595776 -7.3595776 -8.696486 -235.34087 0 2000 -235.34091 -235.34091 -3.6553474 -7.7778624 -7.7778624 4.5896828 -235.34091 0 2100 -235.34096 -235.34096 3.5604843 5.3992521 5.3992521 -0.11705121 -235.34096 0 2200 -235.34101 -235.34101 -7.6192918 -7.1792118 -7.1792118 -8.4994519 -235.34101 0 2300 -235.34105 -235.34105 -3.5598881 -7.568756 -7.568756 4.4578476 -235.34105 0 2400 -235.3411 -235.3411 3.4466619 5.2459181 5.2459181 -0.15185042 -235.3411 0 2500 -235.34114 -235.34114 -7.4389937 -7.0056439 -7.0056439 -8.3056932 -235.34114 0 2600 -235.34118 -235.34118 -3.4717952 -7.3747205 -7.3747205 4.3340554 -235.34118 0 2700 -235.34122 -235.34122 3.3406634 5.1008151 5.1008151 -0.17963998 -235.34122 0 2800 -235.34127 -235.34127 -7.2709333 -6.845268 -6.845268 -8.1222638 -235.34127 0 2900 -235.34131 -235.34131 -3.3724644 -7.1683458 -7.1683458 4.2192984 -235.34131 0 3000 -235.34135 -235.34135 3.247159 4.9790349 4.9790349 -0.21659292 -235.34135 0 3100 -235.34139 -235.34139 -7.099566 -6.672028 -6.672028 -7.9546421 -235.34139 0 3200 -235.34142 -235.34142 -3.2892062 -6.9863818 -6.9863818 4.1051449 -235.34142 0 3300 -235.34146 -235.34146 3.1534434 4.8519044 4.8519044 -0.2434787 -235.34146 0 3400 -235.3415 -235.3415 -6.9447488 -6.5229358 -6.5229358 -7.7883749 -235.3415 0 3500 -235.34154 -235.34154 -3.2113384 -6.8181009 -6.8181009 4.0021865 -235.34154 0 3600 -235.34157 -235.34157 3.064948 4.7312845 4.7312845 -0.26772514 -235.34157 0 3700 -235.34161 -235.34161 -6.7976805 -6.3817194 -6.3817194 -7.6296028 -235.34161 0 3800 -235.34164 -235.34164 -3.1378211 -6.6592715 -6.6592715 3.9050797 -235.34164 0 3900 -235.34168 -235.34168 2.9815172 4.6182728 4.6182728 -0.29199415 -235.34168 0 4000 -235.34171 -235.34171 -6.645579 -6.2283432 -6.2283432 -7.4800507 -235.34171 0 4100 -235.34175 -235.34175 -3.047531 -6.4760536 -6.4760536 3.8095144 -235.34175 0 4200 -235.34178 -235.34178 2.9124269 4.5306784 4.5306784 -0.32407611 -235.34178 0 4300 -235.34181 -235.34181 -6.4943756 -6.0758661 -6.0758661 -7.3313944 -235.34181 0 4400 -235.34184 -235.34184 -2.9373372 -6.2641425 -6.2641425 3.7162732 -235.34184 0 4500 -235.34188 -235.34188 2.8593386 4.4621784 4.4621784 -0.34634079 -235.34188 0 4600 -235.34191 -235.34191 -6.3362505 -5.9135953 -5.9135953 -7.181561 -235.34191 0 4700 -235.34194 -235.34194 -2.8307583 -6.0589459 -6.0589459 3.6256167 -235.34194 0 4800 -235.34197 -235.34197 2.8077787 4.3962624 4.3962624 -0.36918868 -235.34197 0 4900 -235.342 -235.342 -6.1871963 -5.7608983 -5.7608983 -7.0397923 -235.342 0 5000 -235.34203 -235.34203 -2.7321795 -5.8677194 -5.8677194 3.5389002 -235.34203 0 5003 -235.34203 -235.34203 -3.0238766 -0.93102726 -0.93102726 -7.2095752 -235.34203 0 Loop time of 3.56606 on 1 procs for 5003 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -234.580123161 -235.342027335 -235.342027521 Force two-norm initial, final = 18.9023 0.0187028 Force max component initial, final = 15.5878 0.0154189 Final line search alpha, max atom move = 0.332027 0.00511948 Iterations, force evaluations = 5003 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2628 | 1.2628 | 1.2628 | 0.0 | 35.41 Neigh | 1.747 | 1.747 | 1.747 | 0.0 | 48.99 Comm | 0.24725 | 0.24725 | 0.24725 | 0.0 | 6.93 Output | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3081 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5779 ave 5779 max 5779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5779 Ave neighs/atom = 49.819 Neighbor list builds = 8394 Dangerous builds = 7595 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 5003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5003 -235.30421 -235.30421 -1415.2074 -1140.6136 -1173.2876 -1931.7211 -235.30421 0 5100 -235.45933 -235.45933 -76.874563 -37.696962 -33.93823 -158.9885 -235.45933 0 5200 -235.47193 -235.47193 -17.367454 -8.5516655 -8.0185558 -35.532141 -235.47193 0 5300 -235.47277 -235.47277 21.049093 16.448246 16.168486 30.530548 -235.47277 0 5400 -235.47321 -235.47321 -26.699077 -33.377144 -33.76177 -12.958316 -235.47321 0 5500 -235.4736 -235.4736 -13.709625 -6.7372664 -6.3240583 -28.067549 -235.4736 0 5600 -235.47395 -235.47395 19.382827 16.654027 16.487531 25.006924 -235.47395 0 5700 -235.47428 -235.47428 -23.297511 -29.140157 -29.472574 -11.279801 -235.47428 0 5800 -235.47458 -235.47458 -11.834215 -5.8490112 -5.498133 -24.155502 -235.47458 0 5900 -235.47486 -235.47486 16.489872 12.43406 12.19391 24.841647 -235.47486 0 6000 -235.47511 -235.47511 -17.820329 -22.593921 -22.862498 -8.0045681 -235.47511 0 6100 -235.47535 -235.47535 -11.211684 -4.6811696 -4.3052883 -24.648594 -235.47535 0 6200 -235.47557 -235.47557 14.711769 11.080514 10.870026 22.184766 -235.47557 0 6300 -235.47577 -235.47577 -16.138478 -20.464739 -20.704305 -7.2463885 -235.47577 0 6400 -235.47597 -235.47597 -10.057894 -4.0252785 -3.6819362 -22.466468 -235.47597 0 6500 -235.47615 -235.47615 13.779095 11.476391 11.342233 18.518661 -235.47615 0 6600 -235.47632 -235.47632 -14.662596 -18.580327 -18.796155 -6.611307 -235.47632 0 6700 -235.47648 -235.47648 -8.5721275 -4.3038171 -4.0613477 -17.351218 -235.47648 0 6800 -235.47663 -235.47663 12.345795 10.214448 10.091226 16.731711 -235.47663 0 6900 -235.47677 -235.47677 -14.92624 -18.748045 -18.957634 -7.073042 -235.47677 0 7000 -235.4769 -235.4769 -8.1539335 -3.8531581 -3.6101467 -16.998496 -235.4769 0 7100 -235.47702 -235.47702 11.292794 9.3039979 9.1898801 15.384505 -235.47702 0 7200 -235.47714 -235.47714 -12.305648 -15.573761 -15.751261 -5.5919208 -235.47714 0 7300 -235.47726 -235.47726 -7.5933408 -3.0699193 -2.8172972 -16.892806 -235.47726 0 7400 -235.47736 -235.47736 10.162289 8.1969039 8.0857959 14.204168 -235.47736 0 7500 -235.47747 -235.47747 -11.582955 -14.692978 -14.860305 -5.195583 -235.47747 0 7600 -235.47756 -235.47756 -7.0959245 -2.985001 -2.7577642 -15.545008 -235.47756 0 7700 -235.47765 -235.47765 9.2850939 6.937732 6.8071216 14.110428 -235.47765 0 7800 -235.47774 -235.47774 -10.770912 -13.663062 -13.817231 -4.8324423 -235.47774 0 7900 -235.47782 -235.47782 -6.4454254 -3.0341519 -2.8473248 -13.4548 -235.47782 0 8000 -235.4779 -235.4779 8.8521221 7.2054832 7.1142671 12.236616 -235.4779 0 8100 -235.47798 -235.47798 -10.854346 -13.653099 -13.800633 -5.1093069 -235.47798 0 8200 -235.47805 -235.47805 -6.0387221 -2.8043937 -2.6291127 -12.68266 -235.47805 0 8300 -235.47812 -235.47812 8.233228 6.6852384 6.6005607 11.413885 -235.47812 0 8400 -235.47819 -235.47819 -10.116584 -12.731444 -12.867751 -4.7505554 -235.47819 0 8500 -235.47825 -235.47825 -5.6573812 -2.6136928 -2.4509683 -11.907482 -235.47825 0 8600 -235.47831 -235.47831 7.6933819 6.2328987 6.1540298 10.693217 -235.47831 0 8700 -235.47837 -235.47837 -9.460522 -11.91183 -12.038145 -4.4315916 -235.47837 0 8800 -235.47843 -235.47843 -5.3170582 -2.442879 -2.2907188 -11.217577 -235.47843 0 8900 -235.47848 -235.47848 7.1942388 5.8141316 5.7403391 10.028246 -235.47848 0 9000 -235.47853 -235.47853 -8.8603446 -11.16345 -11.280984 -4.1365994 -235.47853 0 9100 -235.47858 -235.47858 -5.009133 -2.2857557 -2.1428952 -10.598748 -235.47858 0 9200 -235.47863 -235.47863 6.7507617 5.4405028 5.3710972 9.4406852 -235.47863 0 9300 -235.47867 -235.47867 -7.8263173 -9.9320595 -10.038582 -3.5083108 -235.47867 0 9400 -235.47872 -235.47872 -4.7917715 -2.0086536 -1.8641186 -10.502542 -235.47872 0 9500 -235.47876 -235.47876 6.2423177 4.7455727 4.6674434 9.313937 -235.47876 0 9600 -235.4788 -235.4788 -7.4634164 -9.4712438 -9.5717009 -3.3473044 -235.4788 0 9700 -235.47884 -235.47884 -4.5773263 -1.7520121 -1.6067717 -10.373195 -235.47884 0 9800 -235.47888 -235.47888 5.241211 3.2876646 3.1871628 9.2488056 -235.47888 0 9900 -235.47892 -235.47892 -6.7096716 -8.4498805 -8.5363243 -3.1428101 -235.47892 0 10000 -235.47895 -235.47895 -4.2689563 -1.52928 -1.3891109 -9.8884779 -235.47895 0 10100 -235.47899 -235.47899 5.7173276 4.3574834 4.2874454 8.5070541 -235.47899 0 10200 -235.47902 -235.47902 -6.2903804 -8.0315972 -8.117502 -2.722042 -235.47902 0 10300 -235.4801 -235.4801 2.0063578 1.8457138 1.8313079 2.3420518 -235.4801 0 10400 -235.48034 -235.48034 -8.1121312 -5.120379 -4.9749367 -14.241078 -235.48034 0 10500 -235.48038 -235.48038 2.9542833 1.7747559 1.7144388 5.3736552 -235.48038 0 10600 -235.4804 -235.4804 1.0517813 0.81574169 0.80850611 1.531096 -235.4804 0 10700 -235.48043 -235.48043 -0.26460594 -0.14517837 -0.13701312 -0.51162632 -235.48043 0 10800 -235.48045 -235.48045 -0.051846545 -0.1619576 -0.053616725 0.060034694 -235.48045 0 10900 -235.48045 -235.48045 -0.26648481 -0.45385636 -0.18129341 -0.16430467 -235.48045 0 11000 -235.48045 -235.48045 -1.0138407 -1.7557267 -1.236101 -0.049694363 -235.48045 0 11100 -235.48045 -235.48045 -0.068760663 -0.092958962 -0.063681947 -0.049641081 -235.48045 0 11200 -235.48045 -235.48045 0.16586905 0.39391255 0.034334882 0.069359701 -235.48045 0 11300 -235.48045 -235.48045 -0.060845023 -0.1570056 0.031420014 -0.056949486 -235.48045 0 11400 -235.48045 -235.48045 -0.084007798 -0.30292099 -0.090611139 0.14150873 -235.48045 0 11500 -235.48045 -235.48045 -0.29259842 -0.51984651 0.19476036 -0.55270911 -235.48045 0 11600 -235.48045 -235.48045 -0.030122611 -0.11691026 0.18600627 -0.15946384 -235.48045 0 11700 -235.48045 -235.48045 0.026923443 0.003127414 0.043529751 0.034113164 -235.48045 0 11800 -235.48045 -235.48045 -0.060244225 -0.050269694 -0.094250504 -0.036212476 -235.48045 0 11900 -235.48045 -235.48045 0.01813088 -0.026660043 -0.021928491 0.10298117 -235.48045 0 12000 -235.48045 -235.48045 0.024217757 0.056329046 0.0193408 -0.0030165761 -235.48045 0 12100 -235.48045 -235.48045 0.0044674245 0.0049135565 0.0059743859 0.0025143312 -235.48045 0 12200 -235.48045 -235.48045 -0.0041071458 -0.0040228545 -0.0034774804 -0.0048211023 -235.48045 0 12300 -235.48045 -235.48045 -0.005538481 -0.0050001409 -0.0056599581 -0.005955344 -235.48045 0 12400 -235.48045 -235.48045 0.0098447197 0.013073021 0.0091853781 0.0072757602 -235.48045 0 12500 -235.48045 -235.48045 0.0044072464 0.0035533714 0.0093682866 0.00030008117 -235.48045 0 12600 -235.48045 -235.48045 0.015953157 0.016348029 0.0098436481 0.021667795 -235.48045 0 12700 -235.48045 -235.48045 0.0055260881 0.0056782847 0.0059834329 0.0049165466 -235.48045 0 12800 -235.48045 -235.48045 -0.007804427 0.015945884 -0.024076907 -0.015282258 -235.48045 0 12900 -235.48045 -235.48045 -0.0054628394 -0.0075860241 -0.0020404054 -0.0067620885 -235.48045 0 13000 -235.48045 -235.48045 -0.0048202497 -0.014754944 0.0015666442 -0.0012724493 -235.48045 0 13081 -235.48045 -235.48045 4.9537012e-05 0.00011546441 6.0575647e-05 -2.7429017e-05 -235.48045 0 Loop time of 5.33244 on 1 procs for 8078 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.304207767 -235.480454747 -235.480454747 Force two-norm initial, final = 5.47661 1.53826e-06 Force max component initial, final = 4.14738 2.66421e-07 Final line search alpha, max atom move = 0.5 1.33211e-07 Iterations, force evaluations = 8078 16152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1573 | 2.1573 | 2.1573 | 0.0 | 40.46 Neigh | 2.354 | 2.354 | 2.354 | 0.0 | 44.14 Comm | 0.35336 | 0.35336 | 0.35336 | 0.0 | 6.63 Output | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4664 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5788 ave 5788 max 5788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5788 Ave neighs/atom = 49.8966 Neighbor list builds = 10914 Dangerous builds = 10771 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13081 -235.48037 -235.48037 0.59923849 -3.8966419 4.0644743 1.629883 -235.48037 0 13100 -235.48037 -235.48037 -0.31618977 0.12455535 -0.56477299 -0.50835168 -235.48037 0 13200 -235.48037 -235.48037 -0.014996954 -0.016447207 -0.011697107 -0.016846549 -235.48037 0 13235 -235.48037 -235.48037 0.0043277642 0.0039149117 0.0043757667 0.0046926142 -235.48037 0 Loop time of 0.0403769 on 1 procs for 154 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 = -235.480369412 -235.480370034 -235.480370034 Force two-norm initial, final = 0.0125925 1.78927e-05 Force max component initial, final = 0.00870369 1.00487e-05 Final line search alpha, max atom move = 1 1.00487e-05 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031524 | 0.031524 | 0.031524 | 0.0 | 78.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019395 | 0.0019395 | 0.0019395 | 0.0 | 4.80 Output | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.06 Modify | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.28 Other | | 0.006775 | | | 16.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5788 ave 5788 max 5788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5788 Ave neighs/atom = 49.8966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13235 -235.48013 -235.48013 1.5806917 -3.4829071 3.7879606 4.4370214 -235.48013 0 13300 -235.48013 -235.48013 -0.010311795 -0.0075464956 -0.020149272 -0.0032396171 -235.48013 0 13400 -235.48013 -235.48013 0.023699688 0.019522034 0.023181052 0.028395979 -235.48013 0 13500 -235.48013 -235.48013 2.4578237e-05 -0.0040228123 0.0032586027 0.00083794424 -235.48013 0 13504 -235.48013 -235.48013 0.0088773206 0.0084625299 0.01072537 0.0074440619 -235.48013 0 Loop time of 0.0695179 on 1 procs for 269 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.480130247 -235.480133085 -235.480133085 Force two-norm initial, final = 0.014812 3.48028e-05 Force max component initial, final = 0.00950148 2.2967e-05 Final line search alpha, max atom move = 1 2.2967e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053666 | 0.053666 | 0.053666 | 0.0 | 77.20 Neigh | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.99 Comm | 0.0034463 | 0.0034463 | 0.0034463 | 0.0 | 4.96 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.07 Modify | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.30 Other | | 0.01146 | | | 16.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5788 ave 5788 max 5788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5788 Ave neighs/atom = 49.8966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13504 -235.47976 -235.47976 2.362218 -3.1467151 3.5223683 6.7110009 -235.47976 0 13600 -235.47977 -235.47977 -0.16805212 -0.22265488 -0.16582082 -0.11568066 -235.47977 0 13700 -235.47977 -235.47977 -0.020435097 -0.01434009 -0.0070749634 -0.03989024 -235.47977 0 13800 -235.47977 -235.47977 -0.031252327 -0.04514309 -0.02705018 -0.021563711 -235.47977 0 13900 -235.47977 -235.47977 -0.0069979257 0.0046224234 -0.014439669 -0.011176532 -235.47977 0 14000 -235.47977 -235.47977 -0.0038627913 -0.006263719 -0.0042655813 -0.0010590736 -235.47977 0 14006 -235.47977 -235.47977 -0.008687418 -0.014346247 -0.015594573 0.0038785653 -235.47977 0 Loop time of 0.15074 on 1 procs for 502 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479763916 -235.479770128 -235.479770128 Force two-norm initial, final = 0.0180715 6.00527e-05 Force max component initial, final = 0.0143711 3.33944e-05 Final line search alpha, max atom move = 1 3.33944e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11631 | 0.11631 | 0.11631 | 0.0 | 77.16 Neigh | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.60 Comm | 0.0073655 | 0.0073655 | 0.0073655 | 0.0 | 4.89 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.06 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.30 Other | | 0.02562 | | | 17.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5788 ave 5788 max 5788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5788 Ave neighs/atom = 49.8966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14006 -235.4793 -235.4793 2.8554492 -2.9979399 3.1927361 8.3715515 -235.4793 0 14100 -235.4793 -235.4793 0.011162753 0.022812987 0.052454867 -0.041779594 -235.4793 0 14200 -235.4793 -235.4793 0.021150587 0.061920103 -0.012815345 0.014347005 -235.4793 0 14300 -235.4793 -235.4793 0.021639 0.043979618 -0.0050500125 0.025987395 -235.4793 0 14362 -235.4793 -235.4793 7.6569381e-05 -0.00012408521 0.00015361313 0.00020018022 -235.4793 0 Loop time of 0.0981269 on 1 procs for 356 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.479295044 -235.479304694 -235.479304694 Force two-norm initial, final = 0.0209168 5.8858e-06 Force max component initial, final = 0.0179271 1.36329e-06 Final line search alpha, max atom move = 0.5 6.81643e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075188 | 0.075188 | 0.075188 | 0.0 | 76.62 Neigh | 0.0014954 | 0.0014954 | 0.0014954 | 0.0 | 1.52 Comm | 0.0047958 | 0.0047958 | 0.0047958 | 0.0 | 4.89 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.05 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.30 Other | | 0.0163 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5788 ave 5788 max 5788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5788 Ave neighs/atom = 49.8966 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14362 -235.47874 -235.47874 3.1219824 -2.9807532 2.9090881 9.4376123 -235.47874 0 14400 -235.47875 -235.47875 0.096767748 0.12146394 0.14833821 0.020501095 -235.47875 0 14500 -235.47876 -235.47876 0.0044736118 -0.011325539 0.083921948 -0.059175574 -235.47876 0 14600 -235.47876 -235.47876 0.01853857 0.00055230452 0.035329569 0.019733835 -235.47876 0 14700 -235.47876 -235.47876 0.021636843 -0.0049319171 0.040831614 0.029010831 -235.47876 0 14734 -235.47876 -235.47876 0.00040916453 0.00041691552 0.00054416705 0.00026641103 -235.47876 0 Loop time of 0.105595 on 1 procs for 372 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.478742831 -235.478755273 -235.478755273 Force two-norm initial, final = 0.0229116 2.75715e-06 Force max component initial, final = 0.0202102 1.16532e-06 Final line search alpha, max atom move = 0.5 5.8266e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079655 | 0.079655 | 0.079655 | 0.0 | 75.43 Neigh | 0.0033154 | 0.0033154 | 0.0033154 | 0.0 | 3.14 Comm | 0.0052359 | 0.0052359 | 0.0052359 | 0.0 | 4.96 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.06 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.29 Other | | 0.01702 | | | 16.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5804 ave 5804 max 5804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5804 Ave neighs/atom = 50.0345 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 : 14734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14734 -235.47812 -235.47812 3.1496774 -3.1567123 2.6332876 9.9724571 -235.47812 0 14800 -235.47813 -235.47813 -0.075977268 -0.24589818 0.13168776 -0.11372138 -235.47813 0 14900 -235.47813 -235.47813 -0.16253025 -0.27483348 -0.15941644 -0.053340837 -235.47813 0 15000 -235.47813 -235.47813 -0.13530481 -0.1817907 -0.034111981 -0.19001174 -235.47813 0 15100 -235.47813 -235.47813 -0.070086214 0.0013120971 -0.15303599 -0.058534753 -235.47813 0 15200 -235.47813 -235.47813 -0.022805226 -0.017459195 -0.071643504 0.020687021 -235.47813 0 15300 -235.47813 -235.47813 -0.026053936 -0.026842779 -0.06858535 0.01726632 -235.47813 0 15400 -235.47813 -235.47813 -0.013019474 -0.0096617792 -0.018649092 -0.010747552 -235.47813 0 15500 -235.47813 -235.47813 -0.00029246108 -0.00018173965 -0.00042763259 -0.000268011 -235.47813 0 15512 -235.47813 -235.47813 -2.8512251e-06 0.00051667338 -0.00059552618 7.0299127e-05 -235.47813 0 Loop time of 0.216485 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478119711 -235.4781338 -235.4781338 Force two-norm initial, final = 0.0240029 1.79696e-06 Force max component initial, final = 0.0213557 1.27532e-06 Final line search alpha, max atom move = 1 1.27532e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16416 | 0.16416 | 0.16416 | 0.0 | 75.83 Neigh | 0.0056257 | 0.0056257 | 0.0056257 | 0.0 | 2.60 Comm | 0.010759 | 0.010759 | 0.010759 | 0.0 | 4.97 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.06 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.28 Other | | 0.0352 | | | 16.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5804 ave 5804 max 5804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5804 Ave neighs/atom = 50.0345 Neighbor list builds = 32 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15512 -235.47743 -235.47743 3.0722498 -3.4162624 2.4899004 10.143111 -235.47743 0 15600 -235.47745 -235.47745 -0.059027813 0.01110929 0.047116789 -0.23530952 -235.47745 0 15700 -235.47745 -235.47745 0.050919215 0.042781607 0.047418076 0.062557963 -235.47745 0 15800 -235.47745 -235.47745 0.015798356 0.019876545 0.0068279658 0.020690557 -235.47745 0 15900 -235.47745 -235.47745 -0.011322878 -0.015044029 -0.0075413031 -0.0113833 -235.47745 0 16000 -235.47745 -235.47745 -0.0052192986 -0.0061032298 -0.0071094384 -0.0024452275 -235.47745 0 16100 -235.47745 -235.47745 -0.0022777124 -0.0046782804 -0.00030692609 -0.0018479307 -235.47745 0 16185 -235.47745 -235.47745 0.0019393492 0.0028818606 0.0025415754 0.00039461174 -235.47745 0 Loop time of 0.213673 on 1 procs for 673 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.477430687 -235.477445334 -235.477445334 Force two-norm initial, final = 0.0244703 1.31303e-05 Force max component initial, final = 0.0217214 6.17178e-06 Final line search alpha, max atom move = 1 6.17178e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16072 | 0.16072 | 0.16072 | 0.0 | 75.22 Neigh | 0.00648 | 0.00648 | 0.00648 | 0.0 | 3.03 Comm | 0.010615 | 0.010615 | 0.010615 | 0.0 | 4.97 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.05 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.28 Other | | 0.03516 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16185 -235.47667 -235.47667 2.5043683 -4.1596202 2.0662616 9.6064636 -235.47667 0 16200 -235.47668 -235.47668 1.0477162 1.2223323 1.3416729 0.57914335 -235.47668 0 16300 -235.47669 -235.47669 -0.23072352 -0.40416211 0.12495089 -0.41295935 -235.47669 0 16400 -235.47669 -235.47669 0.0046447763 0.02779696 -0.0051278048 -0.0087348261 -235.47669 0 16409 -235.47669 -235.47669 -0.0035934023 -0.0010899224 -0.0095931034 -9.71811e-05 -235.47669 0 Loop time of 0.0751541 on 1 procs for 224 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.476674211 -235.476687869 -235.476687869 Force two-norm initial, final = 0.0237932 2.43044e-05 Force max component initial, final = 0.0205724 2.05441e-05 Final line search alpha, max atom move = 1 2.05441e-05 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051388 | 0.051388 | 0.051388 | 0.0 | 68.38 Neigh | 0.0086198 | 0.0086198 | 0.0086198 | 0.0 | 11.47 Comm | 0.0039003 | 0.0039003 | 0.0039003 | 0.0 | 5.19 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.06 Modify | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.24 Other | | 0.01101 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16409 -235.47584 -235.47584 1.6861188 -5.1700295 1.5598827 8.6685032 -235.47584 0 16500 -235.47585 -235.47585 -0.036637338 -0.098462576 -0.010191728 -0.0012577094 -235.47585 0 16600 -235.47585 -235.47585 0.00033063317 -0.0017182735 -0.0029214868 0.0056316598 -235.47585 0 16700 -235.47585 -235.47585 0.00027676857 -0.00017315581 -0.00024036567 0.0012438272 -235.47585 0 16800 -235.47585 -235.47585 6.8474886e-05 6.1140703e-05 6.1638085e-05 8.2645872e-05 -235.47585 0 16900 -235.47585 -235.47585 3.37453e-06 6.5450517e-06 6.0564611e-06 -2.4779228e-06 -235.47585 0 17000 -235.47585 -235.47585 -3.1543313e-08 7.8089165e-08 4.6602218e-08 -2.1932132e-07 -235.47585 0 17075 -235.47585 -235.47585 1.7540148e-08 1.8907155e-08 1.8302428e-08 1.5410863e-08 -235.47585 0 Loop time of 0.179128 on 1 procs for 666 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475841348 -235.475853362 -235.475853362 Force two-norm initial, final = 0.0227815 6.56044e-11 Force max component initial, final = 0.0185639 4.04922e-11 Final line search alpha, max atom move = 1 4.04922e-11 Iterations, force evaluations = 666 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13637 | 0.13637 | 0.13637 | 0.0 | 76.13 Neigh | 0.0043809 | 0.0043809 | 0.0043809 | 0.0 | 2.45 Comm | 0.008852 | 0.008852 | 0.008852 | 0.0 | 4.94 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.06 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.29 Other | | 0.0289 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17075 -235.47492 -235.47492 0.72933831 -6.350642 1.0673348 7.4713221 -235.47492 0 17100 -235.47493 -235.47493 -0.13937167 0.3709962 -0.67698282 -0.11212839 -235.47493 0 17200 -235.47493 -235.47493 -0.21861556 -0.27359181 -0.31446625 -0.067788634 -235.47493 0 17300 -235.47493 -235.47493 -0.0040388021 -0.0049391765 -0.0031465416 -0.004030688 -235.47493 0 17319 -235.47493 -235.47493 0.00078973239 -0.00070174498 0.003340776 -0.00026983389 -235.47493 0 Loop time of 0.0738161 on 1 procs for 244 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 = -235.474919709 -235.474929737 -235.474929737 Force two-norm initial, final = 0.0219509 7.56718e-06 Force max component initial, final = 0.0160002 7.15444e-06 Final line search alpha, max atom move = 1 7.15444e-06 Iterations, force evaluations = 244 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052145 | 0.052145 | 0.052145 | 0.0 | 70.64 Neigh | 0.0066087 | 0.0066087 | 0.0066087 | 0.0 | 8.95 Comm | 0.0038295 | 0.0038295 | 0.0038295 | 0.0 | 5.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.06 Modify | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.25 Other | | 0.011 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17319 -235.47389 -235.47389 -0.33491717 -7.6721391 0.56916924 6.0982184 -235.47389 0 17400 -235.4739 -235.4739 -0.010062004 -0.17941461 0.055507307 0.093721295 -235.4739 0 17472 -235.4739 -235.4739 -0.013105091 -0.023138521 -0.010598265 -0.005578486 -235.4739 0 Loop time of 0.0487199 on 1 procs for 153 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473894153 -235.473902257 -235.473902257 Force two-norm initial, final = 0.0217293 5.59943e-05 Force max component initial, final = 0.0164303 4.95548e-05 Final line search alpha, max atom move = 1 4.95548e-05 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036504 | 0.036504 | 0.036504 | 0.0 | 74.93 Neigh | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 3.12 Comm | 0.0024211 | 0.0024211 | 0.0024211 | 0.0 | 4.97 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.04 Modify | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.30 Other | | 0.008111 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17472 -235.47275 -235.47275 -1.4842632 -9.1212285 0.058384513 4.6100544 -235.47275 0 17500 -235.47275 -235.47275 0.48162246 0.44237545 -0.43053126 1.4330232 -235.47275 0 17600 -235.47275 -235.47275 0.029955706 0.027976752 0.031030144 0.030860222 -235.47275 0 17700 -235.47275 -235.47275 -0.00044059337 -0.0026380999 -0.00023232651 0.0015486463 -235.47275 0 17787 -235.47275 -235.47275 -0.0030311988 -0.0037046904 -0.003234367 -0.0021545389 -235.47275 0 Loop time of 0.089015 on 1 procs for 315 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 = -235.472748266 -235.472754645 -235.472754645 Force two-norm initial, final = 0.0224423 1.30158e-05 Force max component initial, final = 0.0195336 7.93418e-06 Final line search alpha, max atom move = 1 7.93418e-06 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067377 | 0.067377 | 0.067377 | 0.0 | 75.69 Neigh | 0.0027957 | 0.0027957 | 0.0027957 | 0.0 | 3.14 Comm | 0.0044141 | 0.0044141 | 0.0044141 | 0.0 | 4.96 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.05 Modify | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.25 Other | | 0.01416 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 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 : 17787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17787 -235.47147 -235.47147 -2.6514738 -10.603697 -0.42419641 3.0734719 -235.47147 0 17800 -235.47147 -235.47147 -0.33528122 -0.35990142 -0.50824099 -0.13770125 -235.47147 0 17900 -235.47147 -235.47147 -0.017553723 -0.036842721 -0.017628264 0.001809816 -235.47147 0 18000 -235.47147 -235.47147 -0.031413665 -0.050170137 -0.043702295 -0.00036856443 -235.47147 0 18100 -235.47147 -235.47147 -0.018646344 -0.029063495 -0.032150253 0.0052747151 -235.47147 0 18200 -235.47147 -235.47147 0.0092906568 0.022681455 0.0028547341 0.002335781 -235.47147 0 18300 -235.47147 -235.47147 0.000663853 -0.001217379 0.0038421051 -0.00063316713 -235.47147 0 18400 -235.47147 -235.47147 0.0004187111 0.00025508859 0.0028443101 -0.0018432654 -235.47147 0 18500 -235.47147 -235.47147 1.8043872e-06 -0.0001951403 -3.2901137e-05 0.0002334546 -235.47147 0 18600 -235.47147 -235.47147 1.8015339e-07 1.7598121e-07 2.0531265e-07 1.5916631e-07 -235.47147 0 18639 -235.47147 -235.47147 -2.5546129e-10 -9.7266091e-10 1.1108138e-09 -9.0453671e-10 -235.47147 0 Loop time of 0.249086 on 1 procs for 852 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 = -235.471465002 -235.471469958 -235.471469958 Force two-norm initial, final = 0.024067 4.35324e-12 Force max component initial, final = 0.0227083 2.3788e-12 Final line search alpha, max atom move = 1 2.3788e-12 Iterations, force evaluations = 852 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19275 | 0.19275 | 0.19275 | 0.0 | 77.38 Neigh | 0.0014486 | 0.0014486 | 0.0014486 | 0.0 | 0.58 Comm | 0.012139 | 0.012139 | 0.012139 | 0.0 | 4.87 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.06 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.29 Other | | 0.04189 | | | 16.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 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 : 18639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18639 -235.47003 -235.47003 -3.8450579 -12.1496 -0.90418573 1.5186123 -235.47003 0 18700 -235.47003 -235.47003 -0.0010168427 -0.00099694379 0.0030440791 -0.0050976635 -235.47003 0 18740 -235.47003 -235.47003 0.01082001 0.0095001234 0.011217152 0.011742755 -235.47003 0 Loop time of 0.026782 on 1 procs for 101 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.470027381 -235.470031266 -235.470031266 Force two-norm initial, final = 0.0265741 4.07712e-05 Force max component initial, final = 0.0260188 2.51466e-05 Final line search alpha, max atom move = 1 2.51466e-05 Iterations, force evaluations = 101 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020425 | 0.020425 | 0.020425 | 0.0 | 76.26 Neigh | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 2.59 Comm | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 4.91 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.06 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.27 Other | | 0.004258 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 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 : 18740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18740 -235.46842 -235.46842 -5.0294252 -13.712028 -1.3689081 -0.007339619 -235.46842 0 18800 -235.46842 -235.46842 -0.090372948 -0.074451331 -0.037141751 -0.15952576 -235.46842 0 18900 -235.46842 -235.46842 -0.0024791275 -0.0040393475 0.00015580705 -0.0035538421 -235.46842 0 19000 -235.46842 -235.46842 -0.0032711043 -0.0011897468 -0.0063124836 -0.0023110824 -235.46842 0 19085 -235.46842 -235.46842 0.00054681002 0.00087930641 0.00061808883 0.0001430348 -235.46842 0 Loop time of 0.091243 on 1 procs for 345 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.468419025 -235.468422164 -235.468422164 Force two-norm initial, final = 0.0296975 2.54911e-06 Force max component initial, final = 0.0293645 1.88315e-06 Final line search alpha, max atom move = 1 1.88315e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069676 | 0.069676 | 0.069676 | 0.0 | 76.36 Neigh | 0.0021014 | 0.0021014 | 0.0021014 | 0.0 | 2.30 Comm | 0.0045447 | 0.0045447 | 0.0045447 | 0.0 | 4.98 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.05 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.31 Other | | 0.01459 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 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 : 19085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19085 -235.46662 -235.46662 -6.2149392 -15.291176 -1.8470611 -1.5065809 -235.46662 0 19100 -235.46663 -235.46663 0.49697422 0.62233034 0.59378917 0.27480315 -235.46663 0 19200 -235.46663 -235.46663 -0.046556181 -0.051914292 0.0381102 -0.12586445 -235.46663 0 19300 -235.46663 -235.46663 -0.025087109 -0.085047982 -0.001728001 0.011514658 -235.46663 0 19400 -235.46663 -235.46663 -0.013498982 -0.0080641742 -0.0096564505 -0.02277632 -235.46663 0 19500 -235.46663 -235.46663 8.2742906e-05 0.00086361319 0.00030759339 -0.00092297785 -235.46663 0 19600 -235.46663 -235.46663 4.503117e-05 0.00022215786 6.2788429e-05 -0.00014985277 -235.46663 0 19700 -235.46663 -235.46663 0.00018568629 6.8170513e-05 0.00080813606 -0.0003192477 -235.46663 0 19792 -235.46663 -235.46663 6.4972297e-06 6.6833944e-06 3.0372199e-07 1.2504573e-05 -235.46663 0 Loop time of 0.187459 on 1 procs for 707 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.466624442 -235.466627133 -235.466627133 Force two-norm initial, final = 0.0332629 4.69853e-07 Force max component initial, final = 0.0327458 1.2129e-07 Final line search alpha, max atom move = 0.5 6.0645e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14531 | 0.14531 | 0.14531 | 0.0 | 77.52 Neigh | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.58 Comm | 0.0092537 | 0.0092537 | 0.0092537 | 0.0 | 4.94 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.06 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.30 Other | | 0.03114 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19792 -235.46463 -235.46463 -7.3585008 -16.840032 -2.3097577 -2.9257127 -235.46463 0 19800 -235.46463 -235.46463 -3.6229579 -2.5844225 -3.7997015 -4.4847497 -235.46463 0 19900 -235.46463 -235.46463 -0.033062804 -0.068362159 -0.016472682 -0.014353571 -235.46463 0 20000 -235.46463 -235.46463 -0.0094402649 0.0070358693 -0.016439324 -0.01891734 -235.46463 0 20100 -235.46463 -235.46463 -0.0030659984 -0.004347317 -0.0071997915 0.0023491133 -235.46463 0 20200 -235.46463 -235.46463 -0.00030983405 -0.00035152806 -0.00033042536 -0.00024754873 -235.46463 0 20296 -235.46463 -235.46463 -2.3501458e-07 -1.2985938e-06 3.7330521e-06 -3.139502e-06 -235.46463 0 Loop time of 0.142652 on 1 procs for 504 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.46462936 -235.464631855 -235.464631855 Force two-norm initial, final = 0.0370138 1.31938e-08 Force max component initial, final = 0.0360621 7.99369e-09 Final line search alpha, max atom move = 1 7.99369e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11014 | 0.11014 | 0.11014 | 0.0 | 77.21 Neigh | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.72 Comm | 0.0070026 | 0.0070026 | 0.0070026 | 0.0 | 4.91 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.05 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.28 Other | | 0.02402 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 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 : 20296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20296 -235.46242 -235.46242 -8.457255 -18.345934 -2.7670473 -4.2587838 -235.46242 0 20300 -235.46242 -235.46242 0.16426677 0.5790886 0.53329641 -0.6195847 -235.46242 0 20400 -235.46242 -235.46242 0.019560885 0.019384173 0.019750515 0.019547965 -235.46242 0 20472 -235.46242 -235.46242 -3.313331e-06 0.00092214915 -0.00084784389 -8.4245246e-05 -235.46242 0 Loop time of 0.0461659 on 1 procs for 176 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462420958 -235.462423459 -235.462423459 Force two-norm initial, final = 0.0408161 4.66488e-06 Force max component initial, final = 0.0392862 1.97482e-06 Final line search alpha, max atom move = 1 1.97482e-06 Iterations, force evaluations = 176 351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03579 | 0.03579 | 0.03579 | 0.0 | 77.53 Neigh | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.80 Comm | 0.0022457 | 0.0022457 | 0.0022457 | 0.0 | 4.86 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Modify | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.31 Other | | 0.007595 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 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 : 20472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20472 -235.45999 -235.45999 -9.4973513 -19.788111 -3.2196734 -5.4842697 -235.45999 0 20500 -235.45999 -235.45999 -0.61757532 -0.8977391 0.042175928 -0.99716279 -235.45999 0 20600 -235.45999 -235.45999 -0.062054943 -0.04671644 -0.066483796 -0.072964593 -235.45999 0 20700 -235.45999 -235.45999 -0.00048088507 -0.0014466674 -0.00033662194 0.00034063414 -235.45999 0 20800 -235.45999 -235.45999 2.0451303e-06 -8.516199e-08 1.2705217e-06 4.9500312e-06 -235.45999 0 20833 -235.45999 -235.45999 7.5495506e-09 -2.0944512e-07 2.4514419e-07 -1.3050416e-08 -235.45999 0 Loop time of 0.094645 on 1 procs for 361 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 = -235.459988054 -235.459990707 -235.459990707 Force two-norm initial, final = 0.0445452 2.85462e-09 Force max component initial, final = 0.0423736 6.74537e-10 Final line search alpha, max atom move = 0.5 3.37268e-10 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07387 | 0.07387 | 0.07387 | 0.0 | 78.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046418 | 0.0046418 | 0.0046418 | 0.0 | 4.90 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.08 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.28 Other | | 0.01579 | | | 16.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20833 -235.45732 -235.45732 -10.46985 -21.151914 -3.6663323 -6.591302 -235.45732 0 20900 -235.45732 -235.45732 0.022108111 -0.15052112 0.10874552 0.10809994 -235.45732 0 21000 -235.45732 -235.45732 -0.028181203 0.045767641 -0.062080227 -0.068231022 -235.45732 0 21100 -235.45732 -235.45732 -0.012460015 -0.025058096 -0.026881455 0.014559506 -235.45732 0 21200 -235.45732 -235.45732 0.0012733469 0.00069003761 0.0023142175 0.00081578576 -235.45732 0 21300 -235.45732 -235.45732 0.0008195834 0.00095021792 0.00086140017 0.00064713211 -235.45732 0 21307 -235.45732 -235.45732 -0.00092185827 -0.00059534795 -0.001733415 -0.0004368119 -235.45732 0 Loop time of 0.134704 on 1 procs for 474 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 = -235.457321265 -235.457324175 -235.457324175 Force two-norm initial, final = 0.0481152 4.80793e-06 Force max component initial, final = 0.045293 3.71152e-06 Final line search alpha, max atom move = 1 3.71152e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10462 | 0.10462 | 0.10462 | 0.0 | 77.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065773 | 0.0065773 | 0.0065773 | 0.0 | 4.88 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.08 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.29 Other | | 0.02301 | | | 17.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21307 -235.45441 -235.45441 -11.366332 -22.416132 -4.1126506 -7.5702137 -235.45441 0 21400 -235.45442 -235.45442 0.083995728 0.088471111 0.13913028 0.024385792 -235.45442 0 21500 -235.45442 -235.45442 0.044826049 0.04627097 0.0035996353 0.084607542 -235.45442 0 21600 -235.45442 -235.45442 0.077397993 0.19878808 0.044484297 -0.011078401 -235.45442 0 21700 -235.45442 -235.45442 -0.038498698 -0.03956262 -0.027729145 -0.048204328 -235.45442 0 21800 -235.45442 -235.45442 0.028643296 0.020317312 0.024529225 0.041083352 -235.45442 0 21881 -235.45442 -235.45442 -0.0034830228 0.00070622555 -0.0030942628 -0.0080610312 -235.45442 0 Loop time of 0.145584 on 1 procs for 574 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.454413193 -235.454416408 -235.454416408 Force two-norm initial, final = 0.051447 2.11903e-05 Force max component initial, final = 0.047999 1.72601e-05 Final line search alpha, max atom move = 1 1.72601e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11358 | 0.11358 | 0.11358 | 0.0 | 78.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007139 | 0.007139 | 0.007139 | 0.0 | 4.90 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.05 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.32 Other | | 0.02433 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21881 -235.45126 -235.45126 -12.176224 -23.560957 -4.5547283 -8.4129854 -235.45126 0 21900 -235.45126 -235.45126 0.99648697 0.77627083 2.1508934 0.062296686 -235.45126 0 22000 -235.45126 -235.45126 0.026545128 0.0053290919 0.0436983 0.030607993 -235.45126 0 22100 -235.45126 -235.45126 0.047215767 -0.015178649 0.14803575 0.0087901975 -235.45126 0 22200 -235.45126 -235.45126 0.015940016 0.035207086 -0.0043598013 0.016972762 -235.45126 0 22203 -235.45126 -235.45126 -0.0071504309 -0.0088042709 -0.0088455649 -0.0038014567 -235.45126 0 Loop time of 0.098115 on 1 procs for 322 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.451258554 -235.451262094 -235.451262094 Force two-norm initial, final = 0.0544733 3.64748e-05 Force max component initial, final = 0.050449 1.89387e-05 Final line search alpha, max atom move = 1 1.89387e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075457 | 0.075457 | 0.075457 | 0.0 | 76.91 Neigh | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.79 Comm | 0.0048032 | 0.0048032 | 0.0048032 | 0.0 | 4.90 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.06 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.31 Other | | 0.01671 | | | 17.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 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 : 22203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22203 -235.44785 -235.44785 -12.891742 -24.583268 -4.9981727 -9.0937838 -235.44785 0 22300 -235.44786 -235.44786 -0.017455457 0.020138489 -0.025103678 -0.047401181 -235.44786 0 22400 -235.44786 -235.44786 -0.01087306 -0.019866685 0.001119433 -0.013871929 -235.44786 0 22500 -235.44786 -235.44786 -0.014651835 -0.024906186 -0.013786833 -0.0052624846 -235.44786 0 22600 -235.44786 -235.44786 0.0008286632 -0.00016681938 0.00017539939 0.0024774096 -235.44786 0 22700 -235.44786 -235.44786 -0.0022545907 -0.0025910613 -0.0023013008 -0.0018714101 -235.44786 0 22719 -235.44786 -235.44786 0.000212784 0.00033669463 0.00040903541 -0.00010737806 -235.44786 0 Loop time of 0.134806 on 1 procs for 516 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 = -235.447854298 -235.447858192 -235.447858192 Force two-norm initial, final = 0.0571581 1.23516e-06 Force max component initial, final = 0.0526366 8.75733e-07 Final line search alpha, max atom move = 1 8.75733e-07 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10498 | 0.10498 | 0.10498 | 0.0 | 77.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065866 | 0.0065866 | 0.0065866 | 0.0 | 4.89 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.06 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.27 Other | | 0.0228 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22719 -235.4442 -235.4442 -13.489954 -25.433563 -5.4215385 -9.61476 -235.4442 0 22800 -235.4442 -235.4442 -0.3312474 -0.64081076 -0.34513591 -0.0077955148 -235.4442 0 22900 -235.4442 -235.4442 -0.0012847562 0.0081494929 0.0096557692 -0.021659531 -235.4442 0 23000 -235.4442 -235.4442 -0.005598748 -0.0049177499 -0.0079046543 -0.0039738399 -235.4442 0 23100 -235.4442 -235.4442 -2.9950007e-05 0.00091172243 -5.1514105e-05 -0.00095005834 -235.4442 0 23200 -235.4442 -235.4442 3.9791901e-05 -0.00020486584 -0.00049587082 0.00082011237 -235.4442 0 23300 -235.4442 -235.4442 5.5160028e-06 2.4803019e-05 -6.3615882e-06 -1.8934224e-06 -235.4442 0 23369 -235.4442 -235.4442 -1.5799754e-06 9.7500634e-06 -8.7926072e-06 -5.6973822e-06 -235.4442 0 Loop time of 0.178891 on 1 procs for 650 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.444199954 -235.444204072 -235.444204072 Force two-norm initial, final = 0.0593881 3.18963e-08 Force max component initial, final = 0.0544556 2.08774e-08 Final line search alpha, max atom move = 1 2.08774e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13891 | 0.13891 | 0.13891 | 0.0 | 77.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088797 | 0.0088797 | 0.0088797 | 0.0 | 4.96 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.06 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.31 Other | | 0.03045 | | | 17.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23369 -235.4403 -235.4403 -13.982917 -26.124852 -5.8508788 -9.9730219 -235.4403 0 23400 -235.4403 -235.4403 -0.087671978 -0.13652821 -0.099404505 -0.027083214 -235.4403 0 23500 -235.4403 -235.4403 0.0084761275 -0.00046905498 0.025862357 3.5080155e-05 -235.4403 0 23600 -235.4403 -235.4403 0.015158295 0.02081189 0.0056998492 0.018963145 -235.4403 0 23700 -235.4403 -235.4403 0.013660721 0.016251472 0.012571897 0.012158795 -235.4403 0 23800 -235.4403 -235.4403 0.00037053972 0.00034934387 0.00081371606 -5.1440775e-05 -235.4403 0 23900 -235.4403 -235.4403 -1.032237e-06 -6.0626714e-06 -1.9914306e-05 2.2880266e-05 -235.4403 0 24000 -235.4403 -235.4403 -8.2847237e-06 -6.8506841e-06 -1.0945123e-05 -7.0583637e-06 -235.4403 0 24100 -235.4403 -235.4403 -9.4245462e-10 1.8624183e-10 -9.4059362e-11 -2.9195463e-09 -235.4403 0 24118 -235.4403 -235.4403 -1.1725352e-08 -1.2373637e-08 -3.0149918e-09 -1.9787428e-08 -235.4403 0 Loop time of 0.202309 on 1 procs for 749 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.440297353 -235.440301676 -235.440301676 Force two-norm initial, final = 0.0611941 5.80793e-11 Force max component initial, final = 0.0559341 4.23634e-11 Final line search alpha, max atom move = 1 4.23634e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15766 | 0.15766 | 0.15766 | 0.0 | 77.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099483 | 0.0099483 | 0.0099483 | 0.0 | 4.92 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.06 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.27 Other | | 0.03404 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24118 -235.43615 -235.43615 -14.352889 -26.629583 -6.2737597 -10.155323 -235.43615 0 24200 -235.43616 -235.43616 -0.0052657486 -0.0063736305 -0.034397691 0.024974076 -235.43616 0 24300 -235.43616 -235.43616 -0.010839364 -0.010377211 0.0013754309 -0.023516312 -235.43616 0 24400 -235.43616 -235.43616 -0.012649558 -0.019930247 -0.010198032 -0.0078203943 -235.43616 0 24500 -235.43616 -235.43616 -0.027706763 -0.019905587 -0.041522878 -0.021691822 -235.43616 0 24561 -235.43616 -235.43616 0.0038573588 0.00030788274 0.0074537567 0.0038104369 -235.43616 0 Loop time of 0.111275 on 1 procs for 443 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.436151187 -235.436155644 -235.436155644 Force two-norm initial, final = 0.0625069 1.85661e-05 Force max component initial, final = 0.057013 1.59568e-05 Final line search alpha, max atom move = 1 1.59568e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086317 | 0.086317 | 0.086317 | 0.0 | 77.57 Neigh | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.66 Comm | 0.0055068 | 0.0055068 | 0.0055068 | 0.0 | 4.95 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.06 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.31 Other | | 0.01831 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 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 : 24561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24561 -235.43177 -235.43177 -14.587388 -26.929465 -6.6822162 -10.150483 -235.43177 0 24600 -235.43177 -235.43177 0.030130591 -0.024665159 -0.038007647 0.15306458 -235.43177 0 24700 -235.43177 -235.43177 0.00073409686 0.00062883116 0.0003234394 0.00125002 -235.43177 0 24800 -235.43177 -235.43177 4.2245816e-06 -8.5514452e-05 -2.0203205e-05 0.0001183914 -235.43177 0 24900 -235.43177 -235.43177 -0.00016640203 -0.00020184937 -0.00013962849 -0.00015772823 -235.43177 0 24935 -235.43177 -235.43177 1.0519983e-06 1.0910769e-07 1.7781864e-06 1.2687007e-06 -235.43177 0 Loop time of 0.107942 on 1 procs for 374 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 = -235.431768969 -235.431773486 -235.431773486 Force two-norm initial, final = 0.0632821 3.78025e-08 Force max component initial, final = 0.0576533 1.54215e-08 Final line search alpha, max atom move = 0.5 7.71076e-09 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084026 | 0.084026 | 0.084026 | 0.0 | 77.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052814 | 0.0052814 | 0.0052814 | 0.0 | 4.89 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.07 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.28 Other | | 0.01826 | | | 16.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24935 -235.42716 -235.42716 -14.691222 -27.009185 -7.0978662 -9.9666143 -235.42716 0 25000 -235.42717 -235.42717 -0.076443627 -0.0021520986 -0.12774202 -0.099436767 -235.42717 0 25100 -235.42717 -235.42717 0.0093153756 0.021765245 -0.0034781699 0.0096590514 -235.42717 0 25200 -235.42717 -235.42717 0.01613586 0.021088225 0.022320651 0.0049987041 -235.42717 0 25300 -235.42717 -235.42717 -0.00057176882 -0.0020104283 -0.0010069636 0.0013020854 -235.42717 0 25400 -235.42717 -235.42717 -1.6518677e-05 -0.00015695983 1.4196113e-05 9.3207686e-05 -235.42717 0 25500 -235.42717 -235.42717 -1.899334e-08 -8.1198414e-08 -2.6638774e-09 2.6882272e-08 -235.42717 0 25600 -235.42717 -235.42717 3.5015924e-10 2.4414954e-10 1.7663031e-08 -1.6856702e-08 -235.42717 0 25616 -235.42717 -235.42717 -5.5792613e-09 2.0827616e-08 -1.0948453e-08 -2.6616948e-08 -235.42717 0 Loop time of 0.197595 on 1 procs for 681 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.427161202 -235.427165725 -235.427165725 Force two-norm initial, final = 0.0635128 7.76488e-11 Force max component initial, final = 0.0578221 5.69794e-11 Final line search alpha, max atom move = 1 5.69794e-11 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15256 | 0.15256 | 0.15256 | 0.0 | 77.21 Neigh | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.75 Comm | 0.009649 | 0.009649 | 0.009649 | 0.0 | 4.88 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.06 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.28 Other | | 0.03324 | | | 16.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 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 : 25616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25616 -235.42234 -235.42234 -14.644278 -26.852587 -7.4948872 -9.5853587 -235.42234 0 25700 -235.42235 -235.42235 0.010708968 -0.11117002 -0.034757255 0.17805418 -235.42235 0 25800 -235.42235 -235.42235 0.011894889 0.012390794 0.0072122327 0.016081639 -235.42235 0 25900 -235.42235 -235.42235 0.027978538 0.043955221 0.0083776189 0.031602774 -235.42235 0 26000 -235.42235 -235.42235 -0.0039000273 -0.0075320834 0.0033526015 -0.0075206 -235.42235 0 26100 -235.42235 -235.42235 -0.00063982997 -0.00079586963 -0.00091172682 -0.00021189345 -235.42235 0 26200 -235.42235 -235.42235 -1.5587318e-05 -8.4677822e-06 -2.2214018e-05 -1.6080155e-05 -235.42235 0 26300 -235.42235 -235.42235 -7.0011709e-08 1.5909821e-07 -8.5811298e-07 4.8897965e-07 -235.42235 0 26319 -235.42235 -235.42235 6.5638995e-09 2.6693801e-08 2.5559423e-09 -9.5580445e-09 -235.42235 0 Loop time of 0.200263 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.422341574 -235.422346061 -235.422346061 Force two-norm initial, final = 0.0631521 1.12685e-10 Force max component initial, final = 0.0574851 5.71494e-11 Final line search alpha, max atom move = 1 5.71494e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15481 | 0.15481 | 0.15481 | 0.0 | 77.31 Neigh | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.73 Comm | 0.0098424 | 0.0098424 | 0.0098424 | 0.0 | 4.91 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.06 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.28 Other | | 0.03346 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26319 -235.41733 -235.41733 -14.443578 -26.445274 -7.8782175 -9.0072429 -235.41733 0 26400 -235.41733 -235.41733 0.029006183 0.023296504 0.0054396862 0.058282358 -235.41733 0 26500 -235.41733 -235.41733 0.012862584 -0.015771699 0.051234144 0.0031253068 -235.41733 0 26600 -235.41733 -235.41733 0.0020410904 0.0012932554 0.0027742452 0.0020557705 -235.41733 0 26675 -235.41733 -235.41733 9.804501e-06 1.0309453e-05 8.4876137e-06 1.0616436e-05 -235.41733 0 Loop time of 0.108752 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 = -235.417327074 -235.417331519 -235.417331519 Force two-norm initial, final = 0.0621899 1.6491e-07 Force max component initial, final = 0.0566113 4.15082e-08 Final line search alpha, max atom move = 0.5 2.07541e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083247 | 0.083247 | 0.083247 | 0.0 | 76.55 Neigh | 0.0014858 | 0.0014858 | 0.0014858 | 0.0 | 1.37 Comm | 0.0053709 | 0.0053709 | 0.0053709 | 0.0 | 4.94 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.06 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.27 Other | | 0.01829 | | | 16.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26675 -235.41214 -235.41214 -14.082565 -25.773084 -8.2448421 -8.2297688 -235.41214 0 26700 -235.41214 -235.41214 -2.1663386 -2.2318407 -1.721717 -2.545458 -235.41214 0 26800 -235.41214 -235.41214 0.080173327 0.01033568 0.10165731 0.12852699 -235.41214 0 26862 -235.41214 -235.41214 0.0041008528 -0.0042901533 0.0096863752 0.0069063364 -235.41214 0 Loop time of 0.0543671 on 1 procs for 187 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.412138173 -235.412142619 -235.412142619 Force two-norm initial, final = 0.0606165 2.8366e-05 Force max component initial, final = 0.0551707 2.07335e-05 Final line search alpha, max atom move = 1 2.07335e-05 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039677 | 0.039677 | 0.039677 | 0.0 | 72.98 Neigh | 0.0032682 | 0.0032682 | 0.0032682 | 0.0 | 6.01 Comm | 0.002821 | 0.002821 | 0.002821 | 0.0 | 5.19 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.06 Modify | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.26 Other | | 0.008431 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 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 : 26862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26862 -235.4068 -235.4068 -13.55157 -24.827217 -8.5818808 -7.2456126 -235.4068 0 26900 -235.4068 -235.4068 0.30456472 0.74876892 0.62115188 -0.45622664 -235.4068 0 27000 -235.4068 -235.4068 -0.05172934 -0.056182947 -0.076327583 -0.022677491 -235.4068 0 27100 -235.4068 -235.4068 -0.014745176 -0.0091620089 0.00085011323 -0.035923631 -235.4068 0 27200 -235.4068 -235.4068 -0.039511346 -0.01634854 -0.013907829 -0.088277669 -235.4068 0 27300 -235.4068 -235.4068 0.0022526617 0.002529791 0.0020332224 0.0021949717 -235.4068 0 27335 -235.4068 -235.4068 1.0746777e-05 0.0004568744 -0.00050381933 7.9185256e-05 -235.4068 0 Loop time of 0.148963 on 1 procs for 473 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 = -235.406798998 -235.406803555 -235.406803555 Force two-norm initial, final = 0.0584324 1.48194e-06 Force max component initial, final = 0.0531443 1.07839e-06 Final line search alpha, max atom move = 1 1.07839e-06 Iterations, force evaluations = 473 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11429 | 0.11429 | 0.11429 | 0.0 | 76.73 Neigh | 0.0014679 | 0.0014679 | 0.0014679 | 0.0 | 0.99 Comm | 0.00723 | 0.00723 | 0.00723 | 0.0 | 4.85 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.06 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.29 Other | | 0.02546 | | | 17.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27335 -235.40134 -235.40134 -12.85772 -23.583669 -8.9143699 -6.075121 -235.40134 0 27400 -235.40134 -235.40134 0.00076985256 -0.058989135 0.12559727 -0.064298573 -235.40134 0 27500 -235.40134 -235.40134 0.015103661 0.013123808 0.0014842638 0.030702911 -235.40134 0 27600 -235.40134 -235.40134 0.018508683 0.036058097 0.014021918 0.0054460339 -235.40134 0 27700 -235.40134 -235.40134 -0.00035474296 9.6303137e-05 -0.0014109441 0.00025041202 -235.40134 0 27800 -235.40134 -235.40134 -7.4179578e-05 -0.0004864421 -0.00036622486 0.00063012822 -235.40134 0 27900 -235.40134 -235.40134 -7.3497794e-05 0.0003051378 0.00051709332 -0.0010427245 -235.40134 0 27975 -235.40134 -235.40134 2.2801197e-05 -9.0691518e-05 0.0003151967 -0.00015610159 -235.40134 0 Loop time of 0.19885 on 1 procs for 640 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.40133749 -235.401342342 -235.401342342 Force two-norm initial, final = 0.0556627 8.99974e-07 Force max component initial, final = 0.0504809 6.74644e-07 Final line search alpha, max atom move = 1 6.74644e-07 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15397 | 0.15397 | 0.15397 | 0.0 | 77.43 Neigh | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.38 Comm | 0.009609 | 0.009609 | 0.009609 | 0.0 | 4.83 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.06 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.28 Other | | 0.03382 | | | 17.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 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 : 27975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27975 -235.39579 -235.39579 -11.640703 -21.709614 -8.8581135 -4.3543809 -235.39579 0 28000 -235.39579 -235.39579 -3.931693 -4.3422476 -2.4475333 -5.0052981 -235.39579 0 28100 -235.39579 -235.39579 -0.0015152674 -0.0012777797 -0.006606905 0.0033388825 -235.39579 0 28200 -235.39579 -235.39579 -0.0062745731 -0.0028485435 -0.0073544697 -0.0086207061 -235.39579 0 28300 -235.39579 -235.39579 -0.00084227467 -0.003250337 0.00052967294 0.00019384005 -235.39579 0 28400 -235.39579 -235.39579 1.8009315e-06 -4.8324596e-07 -3.1593386e-06 9.0453792e-06 -235.39579 0 28437 -235.39579 -235.39579 1.3811028e-07 1.9483923e-07 9.8597087e-08 1.2089451e-07 -235.39579 0 Loop time of 0.156442 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 = linesearch alpha is zero Energy initial, next-to-last, final = -235.395785603 -235.395790996 -235.395790996 Force two-norm initial, final = 0.0512759 9.27341e-09 Force max component initial, final = 0.0464682 1.68768e-09 Final line search alpha, max atom move = 0.5 8.43838e-10 Iterations, force evaluations = 462 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1212 | 0.1212 | 0.1212 | 0.0 | 77.48 Neigh | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.58 Comm | 0.0075207 | 0.0075207 | 0.0075207 | 0.0 | 4.81 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.05 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.27 Other | | 0.0263 | | | 16.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 5 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 : 28437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28437 -235.39018 -235.39018 -9.4221568 -18.720782 -7.9305482 -1.6151398 -235.39018 0 28500 -235.39019 -235.39019 0.05523076 -0.057801382 0.023231961 0.2002617 -235.39019 0 28600 -235.39019 -235.39019 0.046852952 0.039641233 0.073564328 0.027353295 -235.39019 0 28700 -235.39019 -235.39019 0.040504391 0.062256005 0.042317939 0.016939228 -235.39019 0 28800 -235.39019 -235.39019 0.024094419 0.023955298 0.032975383 0.015352576 -235.39019 0 28900 -235.39019 -235.39019 0.0064516788 0.0036258108 0.014190123 0.0015391028 -235.39019 0 29000 -235.39019 -235.39019 0.00044848866 0.002187722 -0.001927201 0.001084945 -235.39019 0 29100 -235.39019 -235.39019 0.00011532772 6.87164e-05 0.0005742751 -0.00029700834 -235.39019 0 29145 -235.39019 -235.39019 -0.003759162 -0.00095713992 -0.0048902209 -0.0054301252 -235.39019 0 Loop time of 0.189935 on 1 procs for 708 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.390180397 -235.390186672 -235.390186672 Force two-norm initial, final = 0.0440298 1.5789e-05 Force max component initial, final = 0.0400698 1.1622e-05 Final line search alpha, max atom move = 1 1.1622e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14742 | 0.14742 | 0.14742 | 0.0 | 77.62 Neigh | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 0.75 Comm | 0.0092592 | 0.0092592 | 0.0092592 | 0.0 | 4.87 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.06 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.30 Other | | 0.03116 | | | 16.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29145 -235.38456 -235.38456 -8.1181147 -16.491382 -8.0784106 0.21544816 -235.38456 0 29200 -235.38457 -235.38457 -0.047008303 -0.12886321 -0.057414959 0.045253265 -235.38457 0 29300 -235.38457 -235.38457 -0.0011877092 0.00063102416 -0.0010861933 -0.0031079584 -235.38457 0 29380 -235.38457 -235.38457 -0.0003974602 0.0038392207 -0.0017134542 -0.0033181471 -235.38457 0 Loop time of 0.076946 on 1 procs for 235 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 = -235.384562826 -235.384570747 -235.384570747 Force two-norm initial, final = 0.0398748 1.27739e-05 Force max component initial, final = 0.0352973 8.2175e-06 Final line search alpha, max atom move = 1 8.2175e-06 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052505 | 0.052505 | 0.052505 | 0.0 | 68.24 Neigh | 0.0090404 | 0.0090404 | 0.0090404 | 0.0 | 11.75 Comm | 0.0040665 | 0.0040665 | 0.0040665 | 0.0 | 5.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.04 Modify | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.26 Other | | 0.0111 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 44 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29380 -235.37898 -235.37898 -6.6363123 -13.958298 -8.1731753 2.2225369 -235.37898 0 29400 -235.37898 -235.37898 -3.9631719 -3.913502 -3.9226182 -4.0533954 -235.37898 0 29500 -235.37899 -235.37899 0.0046908311 0.0047123627 0.0084383156 0.0009218151 -235.37899 0 29600 -235.37899 -235.37899 0.007486744 0.0017114211 0.017296804 0.0034520072 -235.37899 0 29700 -235.37899 -235.37899 0.0044215327 0.0043372296 0.0063908248 0.0025365437 -235.37899 0 29800 -235.37899 -235.37899 -2.4243727e-06 3.1369449e-06 -1.1566132e-05 1.1560684e-06 -235.37899 0 29900 -235.37899 -235.37899 -4.9715607e-08 8.9994765e-08 -2.1371378e-07 -2.542781e-08 -235.37899 0 30000 -235.37899 -235.37899 -7.6120393e-09 -4.9434128e-09 -5.6039066e-09 -1.2288798e-08 -235.37899 0 30018 -235.37899 -235.37899 -2.373261e-09 -2.4544993e-09 -2.4671217e-09 -2.1981619e-09 -235.37899 0 Loop time of 0.195159 on 1 procs for 638 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.378978069 -235.378988389 -235.378988389 Force two-norm initial, final = 0.0357943 9.14885e-12 Force max component initial, final = 0.0298751 5.28044e-12 Final line search alpha, max atom move = 1 5.28044e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14484 | 0.14484 | 0.14484 | 0.0 | 74.22 Neigh | 0.0087128 | 0.0087128 | 0.0087128 | 0.0 | 4.46 Comm | 0.0097227 | 0.0097227 | 0.0097227 | 0.0 | 4.98 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.06 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.28 Other | | 0.03121 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30018 -235.37348 -235.37348 -4.993029 -11.145405 -8.2166977 4.3830152 -235.37348 0 30100 -235.37349 -235.37349 -0.078846196 0.17258628 -0.27344436 -0.1356805 -235.37349 0 30200 -235.37349 -235.37349 -0.011528102 -0.014216424 -0.013770463 -0.0065974195 -235.37349 0 30300 -235.37349 -235.37349 -0.0086919721 -0.0024073926 -0.0098276036 -0.01384092 -235.37349 0 30400 -235.37349 -235.37349 -0.024139242 -0.053430033 -0.026303232 0.0073155382 -235.37349 0 30430 -235.37349 -235.37349 -0.0013101303 -6.9595979e-05 -0.0023209401 -0.0015398548 -235.37349 0 Loop time of 0.116985 on 1 procs for 412 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.373475551 -235.373489168 -235.373489168 Force two-norm initial, final = 0.032322 6.9977e-06 Force max component initial, final = 0.0238543 4.9676e-06 Final line search alpha, max atom move = 1 4.9676e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087745 | 0.087745 | 0.087745 | 0.0 | 75.01 Neigh | 0.0049479 | 0.0049479 | 0.0049479 | 0.0 | 4.23 Comm | 0.005785 | 0.005785 | 0.005785 | 0.0 | 4.95 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.07 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.28 Other | | 0.0181 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30430 -235.36811 -235.36811 -3.2030013 -8.0655812 -8.2032626 6.6598398 -235.36811 0 30500 -235.36813 -235.36813 0.1610437 0.14099255 0.126988 0.21515055 -235.36813 0 30600 -235.36813 -235.36813 -0.022522566 -0.03312479 -0.0077441985 -0.02669871 -235.36813 0 30700 -235.36813 -235.36813 -0.0081807279 -0.013556336 -0.0056623171 -0.0053235306 -235.36813 0 30800 -235.36813 -235.36813 -0.00026824577 -0.018664818 -0.0090664762 0.026926556 -235.36813 0 30900 -235.36813 -235.36813 -0.0010237727 -0.0013797948 -0.0010497261 -0.00064179738 -235.36813 0 31000 -235.36813 -235.36813 -0.00019070481 -0.0008420817 -0.00075669017 0.0010266575 -235.36813 0 31100 -235.36813 -235.36813 -0.00090531295 -0.00098486882 -0.0010185047 -0.0007125653 -235.36813 0 31171 -235.36813 -235.36813 -2.8867269e-07 -2.2302202e-05 1.1638586e-05 9.7975982e-06 -235.36813 0 Loop time of 0.230553 on 1 procs for 741 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.368108914 -235.368126917 -235.368126917 Force two-norm initial, final = 0.030159 1.71569e-07 Force max component initial, final = 0.0175571 4.77319e-08 Final line search alpha, max atom move = 0.5 2.3866e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16941 | 0.16941 | 0.16941 | 0.0 | 73.48 Neigh | 0.012589 | 0.012589 | 0.012589 | 0.0 | 5.46 Comm | 0.01155 | 0.01155 | 0.01155 | 0.0 | 5.01 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.05 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.26 Other | | 0.03629 | | | 15.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 56 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31171 -235.36294 -235.36294 -1.2834941 -4.7584825 -8.1143248 9.0223251 -235.36294 0 31200 -235.36295 -235.36295 -5.7801336 -7.8259536 -6.4445751 -3.0698722 -235.36295 0 31300 -235.36296 -235.36296 -0.50817109 1.3067231 0.076899181 -2.9081356 -235.36296 0 31400 -235.36296 -235.36296 -0.077023507 -0.17301155 0.042036045 -0.10009501 -235.36296 0 31500 -235.36296 -235.36296 -0.046083856 -0.11406921 -0.019201538 -0.004980815 -235.36296 0 31600 -235.36296 -235.36296 0.0071710127 0.015579789 0.011837031 -0.005903782 -235.36296 0 31700 -235.36296 -235.36296 0.027461955 0.024988273 0.040441408 0.016956185 -235.36296 0 31800 -235.36296 -235.36296 0.0082946344 0.011222653 -0.0014030478 0.015064298 -235.36296 0 31900 -235.36296 -235.36296 -0.010833081 -0.01214629 -0.010968895 -0.0093840593 -235.36296 0 32000 -235.36296 -235.36296 -9.8712374e-05 -0.00070324899 0.00040890558 -1.7937091e-06 -235.36296 0 32023 -235.36296 -235.36296 0.0022974641 0.0019228312 0.0016552046 0.0033143566 -235.36296 0 Loop time of 0.303391 on 1 procs for 852 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 = -235.362935751 -235.36295939 -235.36295939 Force two-norm initial, final = 0.0300553 8.9518e-06 Force max component initial, final = 0.01931 7.09321e-06 Final line search alpha, max atom move = 1 7.09321e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19595 | 0.19595 | 0.19595 | 0.0 | 64.59 Neigh | 0.047723 | 0.047723 | 0.047723 | 0.0 | 15.73 Comm | 0.016422 | 0.016422 | 0.016422 | 0.0 | 5.41 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.05 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.24 Other | | 0.04241 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 242 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32023 -235.35802 -235.35802 0.7545249 -1.2528245 -7.92046 11.436859 -235.35802 0 32100 -235.35805 -235.35805 -0.28372672 -0.061061619 -0.45133321 -0.33878532 -235.35805 0 32200 -235.35805 -235.35805 0.014330114 0.0097556026 0.017993442 0.015241297 -235.35805 0 32266 -235.35805 -235.35805 -0.00079991642 -0.0030248572 0.00071150282 -8.6394894e-05 -235.35805 0 Loop time of 0.0816541 on 1 procs for 243 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 = -235.358017206 -235.358047787 -235.358047787 Force two-norm initial, final = 0.0323482 7.25195e-06 Force max component initial, final = 0.0244777 6.47367e-06 Final line search alpha, max atom move = 1 6.47367e-06 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059859 | 0.059859 | 0.059859 | 0.0 | 73.31 Neigh | 0.004391 | 0.004391 | 0.004391 | 0.0 | 5.38 Comm | 0.0040643 | 0.0040643 | 0.0040643 | 0.0 | 4.98 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.05 Modify | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.26 Other | | 0.01308 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 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 : 32266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32266 -235.35341 -235.35341 2.8066521 2.3141241 -7.6675714 13.773404 -235.35341 0 32300 -235.35345 -235.35345 3.1085474 3.141671 1.0544945 5.1294768 -235.35345 0 32400 -235.35345 -235.35345 -0.42480237 -0.55440978 -1.0000908 0.28009347 -235.35345 0 32500 -235.35345 -235.35345 -0.018352772 0.010459817 -0.056106605 -0.0094115289 -235.35345 0 32600 -235.35345 -235.35345 -0.0084411186 -0.017714325 -0.0085603641 0.00095133376 -235.35345 0 32700 -235.35345 -235.35345 0.0053309586 0.015368706 0.0014317868 -0.00080761682 -235.35345 0 32800 -235.35345 -235.35345 0.00021888934 0.00018886685 0.00019947918 0.000268322 -235.35345 0 32900 -235.35345 -235.35345 0.00016436029 9.9116638e-05 0.00024615932 0.00014780491 -235.35345 0 33000 -235.35345 -235.35345 2.0819442e-05 2.1187414e-05 1.8678975e-05 2.2591936e-05 -235.35345 0 33100 -235.35345 -235.35345 -5.0252139e-07 -2.1652134e-06 -7.664001e-07 1.4240493e-06 -235.35345 0 33191 -235.35345 -235.35345 8.8994321e-07 1.1867702e-06 1.0077048e-06 4.7535471e-07 -235.35345 0 Loop time of 0.281097 on 1 procs for 925 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.353414929 -235.353453902 -235.353453902 Force two-norm initial, final = 0.0366665 3.52164e-09 Force max component initial, final = 0.0294787 2.53985e-09 Final line search alpha, max atom move = 1 2.53985e-09 Iterations, force evaluations = 925 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21103 | 0.21103 | 0.21103 | 0.0 | 75.07 Neigh | 0.0098627 | 0.0098627 | 0.0098627 | 0.0 | 3.51 Comm | 0.013944 | 0.013944 | 0.013944 | 0.0 | 4.96 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.05 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.27 Other | | 0.04535 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 48 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33191 -235.3492 -235.3492 3.8807464 4.9364383 -8.5006931 15.206494 -235.3492 0 33200 -235.34924 -235.34924 -15.864029 -16.325796 -17.294522 -13.971768 -235.34924 0 33300 -235.34924 -235.34924 0.052083461 0.03173948 0.076995772 0.047515131 -235.34924 0 33400 -235.34924 -235.34924 0.006486225 0.037769262 -0.025135267 0.0068246805 -235.34924 0 33500 -235.34924 -235.34924 0.00068083907 0.0085270442 -0.0019518545 -0.0045326725 -235.34924 0 33555 -235.34924 -235.34924 -1.3064694e-05 6.9901358e-06 -4.0680666e-06 -4.2116151e-05 -235.34924 0 Loop time of 0.111676 on 1 procs for 364 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.349199162 -235.349244758 -235.349244758 Force two-norm initial, final = 0.0412078 5.12502e-07 Force max component initial, final = 0.0325464 1.28258e-07 Final line search alpha, max atom move = 0.5 6.41289e-08 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081835 | 0.081835 | 0.081835 | 0.0 | 73.28 Neigh | 0.0061359 | 0.0061359 | 0.0061359 | 0.0 | 5.49 Comm | 0.0056868 | 0.0056868 | 0.0056868 | 0.0 | 5.09 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.06 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.28 Other | | 0.01764 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33555 -235.34545 -235.34545 3.7468682 6.3706724 -10.653642 15.523574 -235.34545 0 33600 -235.34549 -235.34549 -0.99348005 -1.1788047 -1.1611166 -0.64051885 -235.34549 0 33700 -235.34549 -235.34549 -0.048696489 -0.019615591 -0.091251594 -0.035222281 -235.34549 0 33800 -235.34549 -235.34549 -0.012776544 -0.017441709 -0.022011431 0.0011235069 -235.34549 0 33900 -235.34549 -235.34549 -0.018122067 -0.01830545 -0.011464605 -0.024596146 -235.34549 0 34000 -235.34549 -235.34549 -0.00037109454 -0.0033057709 -0.004188978 0.0063814653 -235.34549 0 34035 -235.34549 -235.34549 -0.00034589787 -0.00212362 -0.0022686956 0.0033546221 -235.34549 0 Loop time of 0.142433 on 1 procs for 480 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 = -235.345445513 -235.345493357 -235.345493357 Force two-norm initial, final = 0.044688 1.01587e-05 Force max component initial, final = 0.0332258 7.17977e-06 Final line search alpha, max atom move = 1 7.17977e-06 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10645 | 0.10645 | 0.10645 | 0.0 | 74.74 Neigh | 0.0059631 | 0.0059631 | 0.0059631 | 0.0 | 4.19 Comm | 0.0070393 | 0.0070393 | 0.0070393 | 0.0 | 4.94 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.06 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.27 Other | | 0.02251 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34035 -235.34222 -235.34222 5.6273359 9.6932155 -10.167459 17.356251 -235.34222 0 34100 -235.34227 -235.34227 -0.1408469 0.47277792 0.030636743 -0.92595536 -235.34227 0 34200 -235.34227 -235.34227 -0.00065415107 0.0037713703 -0.0027444595 -0.0029893641 -235.34227 0 34300 -235.34227 -235.34227 -0.00055536324 0.00083202228 0.00067799238 -0.0031761044 -235.34227 0 34400 -235.34227 -235.34227 -0.00018740692 -0.00026320823 -0.00021157824 -8.7434292e-05 -235.34227 0 34470 -235.34227 -235.34227 7.6265553e-05 3.3556247e-05 6.2429721e-06 0.00018899744 -235.34227 0 Loop time of 0.129809 on 1 procs for 435 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 = -235.342221527 -235.342273893 -235.342273893 Force two-norm initial, final = 0.0497532 4.53188e-07 Force max component initial, final = 0.0371492 4.04515e-07 Final line search alpha, max atom move = 1 4.04515e-07 Iterations, force evaluations = 435 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093616 | 0.093616 | 0.093616 | 0.0 | 72.12 Neigh | 0.0092597 | 0.0092597 | 0.0092597 | 0.0 | 7.13 Comm | 0.0067515 | 0.0067515 | 0.0067515 | 0.0 | 5.20 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.05 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.25 Other | | 0.01979 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34470 -235.33957 -235.33957 8.3108018 13.585814 -8.1869924 19.533584 -235.33957 0 34500 -235.3396 -235.3396 -3.0732117 -6.5214337 -4.498216 1.8000147 -235.3396 0 34600 -235.33961 -235.33961 2.5178715 3.5010636 2.8933786 1.1591722 -235.33961 0 34700 -235.33962 -235.33962 -0.21600159 -0.051994337 -0.1008087 -0.49520174 -235.33962 0 34800 -235.33962 -235.33962 0.1733868 -0.14756351 0.15235377 0.51537012 -235.33962 0 34900 -235.33962 -235.33962 -0.00010087741 0.00073185437 -0.00059404748 -0.00044043913 -235.33962 0 34986 -235.33962 -235.33962 8.7737383e-06 -3.1202985e-06 8.8667497e-06 2.0574764e-05 -235.33962 0 Loop time of 0.256457 on 1 procs for 516 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 = -235.339565633 -235.339624991 -235.339624991 Force two-norm initial, final = 0.055684 5.55775e-07 Force max component initial, final = 0.0418108 9.71646e-08 Final line search alpha, max atom move = 0.5 4.85823e-08 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13662 | 0.13662 | 0.13662 | 0.0 | 53.27 Neigh | 0.073123 | 0.073123 | 0.073123 | 0.0 | 28.51 Comm | 0.015307 | 0.015307 | 0.015307 | 0.0 | 5.97 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.19 Other | | 0.03082 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 326 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34986 -235.33751 -235.33751 9.0121546 14.591889 -6.5935734 19.038149 -235.33751 0 35000 -235.33755 -235.33755 2.7935379 3.5790028 2.9799679 1.821643 -235.33755 0 35100 -235.33757 -235.33757 -2.0878812 -1.8496572 -1.350443 -3.0635433 -235.33757 0 35200 -235.33757 -235.33757 0.066534509 -0.060805949 0.2151157 0.045293779 -235.33757 0 35300 -235.33757 -235.33757 0.026357459 0.032579456 0.016322478 0.030170443 -235.33757 0 35400 -235.33757 -235.33757 -0.013932331 -0.0032189534 -0.032148504 -0.0064295358 -235.33757 0 35455 -235.33757 -235.33757 0.0019695985 0.0016669438 0.0028299621 0.0014118896 -235.33757 0 Loop time of 0.169207 on 1 procs for 469 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.337512618 -235.337567763 -235.337567763 Force two-norm initial, final = 0.0548198 1.12023e-05 Force max component initial, final = 0.040752 6.05892e-06 Final line search alpha, max atom move = 1 6.05892e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12072 | 0.12072 | 0.12072 | 0.0 | 71.35 Neigh | 0.012635 | 0.012635 | 0.012635 | 0.0 | 7.47 Comm | 0.0087597 | 0.0087597 | 0.0087597 | 0.0 | 5.18 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.05 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.27 Other | | 0.02655 | | | 15.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 54 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35455 -235.33607 -235.33607 7.5009378 12.077563 -4.7942979 15.219548 -235.33607 0 35500 -235.33611 -235.33611 -1.3664527 -1.9613222 -1.2737775 -0.86425834 -235.33611 0 35600 -235.33611 -235.33611 0.0041368342 -0.021103645 0.013760566 0.019753582 -235.33611 0 35700 -235.33611 -235.33611 -0.021875808 -0.016159198 -0.020097543 -0.029370684 -235.33611 0 35800 -235.33611 -235.33611 -0.0013348665 -0.0025408506 -0.0059655324 0.0045017835 -235.33611 0 35882 -235.33611 -235.33611 -0.0088128028 -0.00966534 -0.0084201539 -0.0083529145 -235.33611 0 Loop time of 0.144055 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.336074366 -235.336110912 -235.336110912 Force two-norm initial, final = 0.0440269 3.42933e-05 Force max component initial, final = 0.0325795 2.06882e-05 Final line search alpha, max atom move = 1 2.06882e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10282 | 0.10282 | 0.10282 | 0.0 | 71.38 Neigh | 0.011367 | 0.011367 | 0.011367 | 0.0 | 7.89 Comm | 0.0072858 | 0.0072858 | 0.0072858 | 0.0 | 5.06 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.04 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.30 Other | | 0.02208 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35882 -235.33524 -235.33524 4.7286574 7.6071529 -2.8912766 9.470096 -235.33524 0 35900 -235.33525 -235.33525 -0.99562946 -0.95406688 -0.58291879 -1.4499027 -235.33525 0 36000 -235.33526 -235.33526 -0.037967178 -0.11196074 0.1580608 -0.16000159 -235.33526 0 36100 -235.33526 -235.33526 -0.00088596527 -0.0011915722 -0.0014763661 1.0042508e-05 -235.33526 0 36200 -235.33526 -235.33526 -0.00018335614 -0.00026618214 -0.00012029319 -0.0001635931 -235.33526 0 36273 -235.33526 -235.33526 -4.2622716e-06 -4.7997658e-06 -6.8607924e-06 -1.1262565e-06 -235.33526 0 Loop time of 0.107391 on 1 procs for 391 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.335242133 -235.335256928 -235.335256928 Force two-norm initial, final = 0.0274553 8.49115e-08 Force max component initial, final = 0.0202728 1.92167e-08 Final line search alpha, max atom move = 0.5 9.60837e-09 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079956 | 0.079956 | 0.079956 | 0.0 | 74.45 Neigh | 0.0049534 | 0.0049534 | 0.0049534 | 0.0 | 4.61 Comm | 0.0053949 | 0.0053949 | 0.0053949 | 0.0 | 5.02 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.06 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.28 Other | | 0.01672 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36273 -235.335 -235.335 1.4856643 2.3891446 -0.87935377 2.9472021 -235.335 0 36300 -235.335 -235.335 0.26897776 0.068412418 0.41228229 0.32623856 -235.335 0 36400 -235.335 -235.335 0.037637458 0.034356718 0.060125174 0.018430481 -235.335 0 36500 -235.335 -235.335 -0.010494501 -0.0086933838 -0.02482123 0.0020311101 -235.335 0 36600 -235.335 -235.335 3.3783437e-05 0.0086653479 0.00087831355 -0.0094423111 -235.335 0 36700 -235.335 -235.335 0.00018233725 0.00014466902 0.00016575568 0.00023658705 -235.335 0 36800 -235.335 -235.335 7.3976144e-06 4.6661902e-06 8.1028621e-06 9.4237909e-06 -235.335 0 36827 -235.335 -235.335 9.7520249e-06 1.1582641e-05 1.5402826e-05 2.2706075e-06 -235.335 0 Loop time of 0.151153 on 1 procs for 554 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334999457 -235.335000905 -235.335000905 Force two-norm initial, final = 0.00855923 4.20703e-08 Force max component initial, final = 0.0063093 3.29752e-08 Final line search alpha, max atom move = 1 3.29752e-08 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11731 | 0.11731 | 0.11731 | 0.0 | 77.61 Neigh | 0.0017757 | 0.0017757 | 0.0017757 | 0.0 | 1.17 Comm | 0.007261 | 0.007261 | 0.007261 | 0.0 | 4.80 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.06 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.28 Other | | 0.02429 | | | 16.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 36827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36827 -235.33534 -235.33534 -1.9905335 -3.2048983 1.1645661 -3.9312683 -235.33534 0 36900 -235.33534 -235.33534 0.087492902 0.082520254 0.050328407 0.12963005 -235.33534 0 37000 -235.33534 -235.33534 0.063663924 0.12628955 0.00035371955 0.064348504 -235.33534 0 37100 -235.33534 -235.33534 0.026277583 0.014540521 0.008256951 0.056035278 -235.33534 0 37200 -235.33534 -235.33534 0.0018937453 -0.023611746 0.010443031 0.018849951 -235.33534 0 37300 -235.33534 -235.33534 -0.00022079382 0.00071957044 0.00098515878 -0.0023671107 -235.33534 0 37400 -235.33534 -235.33534 -0.0003005143 -0.00022292128 -0.0004160539 -0.00026256771 -235.33534 0 37466 -235.33534 -235.33534 -1.2037573e-06 2.5629598e-06 3.0684292e-06 -9.2426609e-06 -235.33534 0 Loop time of 0.172083 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335336473 -235.335339007 -235.335339007 Force two-norm initial, final = 0.0114353 4.12137e-08 Force max component initial, final = 0.00841604 1.97867e-08 Final line search alpha, max atom move = 1 1.97867e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13343 | 0.13343 | 0.13343 | 0.0 | 77.54 Neigh | 0.0021288 | 0.0021288 | 0.0021288 | 0.0 | 1.24 Comm | 0.0083256 | 0.0083256 | 0.0083256 | 0.0 | 4.84 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.06 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.30 Other | | 0.02758 | | | 16.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 37466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37466 -235.33626 -235.33626 -5.5700428 -8.9777929 3.1897932 -10.922129 -235.33626 0 37500 -235.33627 -235.33627 0.57385963 2.7010951 1.3512716 -2.3307879 -235.33627 0 37600 -235.33628 -235.33628 1.8518725 1.4499314 1.5975976 2.5080884 -235.33628 0 37700 -235.33628 -235.33628 -0.0062080908 0.013533869 -0.045865308 0.013707167 -235.33628 0 37800 -235.33628 -235.33628 -0.00065804657 -0.0037018856 0.0012281141 0.00049963181 -235.33628 0 37866 -235.33628 -235.33628 -0.00022118482 -0.0019878329 -0.0055000962 0.0068243745 -235.33628 0 Loop time of 0.114437 on 1 procs for 400 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.336257351 -235.336275816 -235.336275816 Force two-norm initial, final = 0.0318401 2.0803e-05 Force max component initial, final = 0.0233818 1.46095e-05 Final line search alpha, max atom move = 1 1.46095e-05 Iterations, force evaluations = 400 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083575 | 0.083575 | 0.083575 | 0.0 | 73.03 Neigh | 0.007544 | 0.007544 | 0.007544 | 0.0 | 6.59 Comm | 0.0057027 | 0.0057027 | 0.0057027 | 0.0 | 4.98 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.06 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.27 Other | | 0.01724 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37866 -235.33777 -235.33777 -8.5812676 -13.886037 5.1319953 -16.989761 -235.33777 0 37900 -235.33781 -235.33781 -0.81412261 -0.39249008 -1.3172879 -0.73258987 -235.33781 0 38000 -235.33782 -235.33782 -0.044493205 0.029783988 0.19083758 -0.35410118 -235.33782 0 38100 -235.33782 -235.33782 0.0048902364 0.010290564 0.008749838 -0.0043696931 -235.33782 0 38200 -235.33782 -235.33782 -0.018564026 -0.031915013 -0.0062481275 -0.017528936 -235.33782 0 38300 -235.33782 -235.33782 -1.2646773e-05 -2.8390008e-05 2.3744858e-05 -3.3295168e-05 -235.33782 0 38374 -235.33782 -235.33782 2.2420317e-06 2.7388394e-06 3.5705459e-06 4.1670976e-07 -235.33782 0 Loop time of 0.148296 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.337773347 -235.337815632 -235.337815632 Force two-norm initial, final = 0.0495273 1.1866e-08 Force max component initial, final = 0.0363701 7.64212e-09 Final line search alpha, max atom move = 1 7.64212e-09 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10905 | 0.10905 | 0.10905 | 0.0 | 73.53 Neigh | 0.0090351 | 0.0090351 | 0.0090351 | 0.0 | 6.09 Comm | 0.0073857 | 0.0073857 | 0.0073857 | 0.0 | 4.98 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.06 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.25 Other | | 0.02237 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 44 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38374 -235.3399 -235.3399 -9.3606868 -15.301277 6.9767662 -19.75755 -235.3399 0 38400 -235.33991 -235.33991 2.370827 6.276993 4.5274174 -3.6919295 -235.33991 0 38500 -235.33994 -235.33994 -3.8747488 -3.1144452 -3.5248379 -4.9849634 -235.33994 0 38600 -235.33994 -235.33994 -0.96261636 -2.8315828 -1.7189923 1.662726 -235.33994 0 38700 -235.33995 -235.33995 -0.81996954 -0.97604519 -0.60987318 -0.87399024 -235.33995 0 38800 -235.33995 -235.33995 -0.20272335 -0.18237506 -0.23936047 -0.18643454 -235.33995 0 38900 -235.33995 -235.33995 0.0033209907 0.0040573876 0.0044014673 0.0015041173 -235.33995 0 38906 -235.33995 -235.33995 0.0014211006 0.0034649528 0.0017163981 -0.00091804915 -235.33995 0 Loop time of 0.262606 on 1 procs for 532 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.33989657 -235.339954744 -235.339954744 Force two-norm initial, final = 0.0571694 1.56714e-05 Force max component initial, final = 0.0422935 7.41795e-06 Final line search alpha, max atom move = 1 7.41795e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13047 | 0.13047 | 0.13047 | 0.0 | 49.68 Neigh | 0.087484 | 0.087484 | 0.087484 | 0.0 | 33.31 Comm | 0.016084 | 0.016084 | 0.016084 | 0.0 | 6.12 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.17 Other | | 0.02802 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 426 Dangerous builds = 378 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38906 -235.34262 -235.34262 -7.9331615 -13.195645 8.6472661 -19.251105 -235.34262 0 39000 -235.34266 -235.34266 -2.2592681 -5.7146449 -3.5740703 2.5109109 -235.34266 0 39100 -235.34267 -235.34267 2.6129623 3.5055268 2.9810033 1.3523568 -235.34267 0 39200 -235.34268 -235.34268 -2.8119352 -4.9495224 -3.7047138 0.21843065 -235.34268 0 39300 -235.34268 -235.34268 -0.19673643 -0.16323628 -0.053861343 -0.37311165 -235.34268 0 39400 -235.34268 -235.34268 -0.011750834 -0.016673533 -0.047046952 0.028467982 -235.34268 0 39500 -235.34268 -235.34268 -0.0039039295 0.0097606045 -0.0089010072 -0.012571386 -235.34268 0 39598 -235.34268 -235.34268 -0.0032233405 0.0024536104 0.001988987 -0.014112619 -235.34268 0 Loop time of 0.279298 on 1 procs for 692 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.342623326 -235.342683077 -235.342683077 Force two-norm initial, final = 0.0551255 3.20774e-05 Force max component initial, final = 0.0412076 3.02093e-05 Final line search alpha, max atom move = 1 3.02093e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15046 | 0.15046 | 0.15046 | 0.0 | 53.87 Neigh | 0.080262 | 0.080262 | 0.080262 | 0.0 | 28.74 Comm | 0.016676 | 0.016676 | 0.016676 | 0.0 | 5.97 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.19 Other | | 0.03126 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 428 Dangerous builds = 377 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39598 -235.34593 -235.34593 -5.1134432 -9.1306389 10.70804 -16.917731 -235.34593 0 39600 -235.34593 -235.34593 -11.355094 -12.936336 -12.252683 -8.8762636 -235.34593 0 39700 -235.34598 -235.34598 -0.05728347 0.02600751 -0.63772611 0.43986819 -235.34598 0 39800 -235.34598 -235.34598 0.20006062 0.41501043 -0.058856083 0.24402752 -235.34598 0 39900 -235.34598 -235.34598 0.0044576427 -0.0096898436 0.01461629 0.0084464818 -235.34598 0 39989 -235.34598 -235.34598 3.1141909e-05 -6.2739984e-05 0.00041352413 -0.00025735841 -235.34598 0 Loop time of 0.125776 on 1 procs for 391 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 = -235.345926481 -235.345978381 -235.345978381 Force two-norm initial, final = 0.0490766 1.13684e-06 Force max component initial, final = 0.0362115 8.84956e-07 Final line search alpha, max atom move = 1 8.84956e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088206 | 0.088206 | 0.088206 | 0.0 | 70.13 Neigh | 0.011915 | 0.011915 | 0.011915 | 0.0 | 9.47 Comm | 0.0064623 | 0.0064623 | 0.0064623 | 0.0 | 5.14 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.05 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.26 Other | | 0.0188 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39989 -235.34975 -235.34975 -4.9036825 -7.497981 9.3208297 -16.533896 -235.34975 0 40000 -235.34979 -235.34979 -1.343911 -0.31216604 -3.8317484 0.1121815 -235.34979 0 40100 -235.3498 -235.3498 1.1467551 1.6306277 0.5227673 1.2868703 -235.3498 0 40200 -235.3498 -235.3498 0.0032427753 0.0059366876 0.020180353 -0.016388714 -235.3498 0 40300 -235.3498 -235.3498 0.0066362043 0.00037109479 0.013302412 0.0062351066 -235.3498 0 40400 -235.3498 -235.3498 -2.0847482e-05 5.015242e-05 -0.00013185203 1.915716e-05 -235.3498 0 40455 -235.3498 -235.3498 1.3052668e-06 3.0431533e-05 -3.930201e-05 1.2786277e-05 -235.3498 0 Loop time of 0.135174 on 1 procs for 466 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 = -235.349746501 -235.349796911 -235.349796911 Force two-norm initial, final = 0.0459631 1.8855e-07 Force max component initial, final = 0.0353889 8.41069e-08 Final line search alpha, max atom move = 1 8.41069e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10236 | 0.10236 | 0.10236 | 0.0 | 75.72 Neigh | 0.0044336 | 0.0044336 | 0.0044336 | 0.0 | 3.28 Comm | 0.0065696 | 0.0065696 | 0.0065696 | 0.0 | 4.86 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.06 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.28 Other | | 0.02135 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40455 -235.35402 -235.35402 -4.5088654 -5.5808915 7.865129 -15.810834 -235.35402 0 40500 -235.35406 -235.35406 -0.46256916 -1.4111041 -0.78692345 0.81032009 -235.35406 0 40600 -235.35406 -235.35406 0.18783698 0.32510173 0.1376717 0.10073751 -235.35406 0 40700 -235.35406 -235.35406 -0.045024405 -0.037979037 0.0091630295 -0.10625721 -235.35406 0 40746 -235.35406 -235.35406 -0.015841325 -0.026051932 -0.02233447 0.00086242787 -235.35406 0 Loop time of 0.108704 on 1 procs for 291 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.354016298 -235.354062625 -235.354062625 Force two-norm initial, final = 0.0421408 8.24968e-05 Force max component initial, final = 0.0338405 5.5764e-05 Final line search alpha, max atom move = 1 5.5764e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070588 | 0.070588 | 0.070588 | 0.0 | 64.94 Neigh | 0.016975 | 0.016975 | 0.016975 | 0.0 | 15.62 Comm | 0.005897 | 0.005897 | 0.005897 | 0.0 | 5.42 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.05 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.25 Other | | 0.01492 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 72 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40746 -235.35866 -235.35866 -3.1382419 -2.681216 7.3800272 -14.113537 -235.35866 0 40800 -235.35869 -235.35869 -2.1171141 0.27273149 -1.2569466 -5.3671271 -235.35869 0 40900 -235.3587 -235.3587 2.742416 1.5327719 2.3356817 4.3587943 -235.3587 0 41000 -235.3587 -235.3587 0.029060304 0.16021523 -0.22168723 0.14865291 -235.3587 0 41100 -235.3587 -235.3587 -0.0074340858 0.025037007 -0.025103175 -0.02223609 -235.3587 0 41200 -235.3587 -235.3587 -0.0068287057 -0.018953908 -0.015431081 0.013898872 -235.3587 0 41300 -235.3587 -235.3587 -0.010064331 0.0052284196 -0.010973489 -0.024447924 -235.3587 0 41400 -235.3587 -235.3587 -0.02733865 -0.043165458 -0.025973985 -0.012876508 -235.3587 0 41494 -235.3587 -235.3587 5.2670391e-05 0.0001967274 -0.0002351427 0.00019642647 -235.3587 0 Loop time of 0.280533 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 = -235.358664572 -235.358703421 -235.358703421 Force two-norm initial, final = 0.0371383 2.80045e-06 Force max component initial, final = 0.0302071 8.24075e-07 Final line search alpha, max atom move = 0.5 4.12037e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17202 | 0.17202 | 0.17202 | 0.0 | 61.32 Neigh | 0.056083 | 0.056083 | 0.056083 | 0.0 | 19.99 Comm | 0.015663 | 0.015663 | 0.015663 | 0.0 | 5.58 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.06 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.22 Other | | 0.036 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 300 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41494 -235.36362 -235.36362 -0.81850349 1.1765174 7.9046894 -11.536717 -235.36362 0 41500 -235.36364 -235.36364 -13.690943 -16.955983 -2.2276907 -21.889157 -235.36364 0 41600 -235.36365 -235.36365 0.18673911 0.31327742 0.98167046 -0.73473056 -235.36365 0 41689 -235.36365 -235.36365 0.0034338815 0.0031312452 -0.0036767022 0.010847101 -235.36365 0 Loop time of 0.061862 on 1 procs for 195 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.363623338 -235.363653561 -235.363653561 Force two-norm initial, final = 0.0324848 3.13023e-05 Force max component initial, final = 0.0246916 2.32167e-05 Final line search alpha, max atom move = 1 2.32167e-05 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045085 | 0.045085 | 0.045085 | 0.0 | 72.88 Neigh | 0.0037744 | 0.0037744 | 0.0037744 | 0.0 | 6.10 Comm | 0.0031543 | 0.0031543 | 0.0031543 | 0.0 | 5.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.06 Modify | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.26 Other | | 0.009655 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41689 -235.36883 -235.36883 1.2251794 4.7019387 8.0530016 -9.0794019 -235.36883 0 41700 -235.36883 -235.36883 -1.6073085 2.2529653 -0.16886914 -6.9060218 -235.36883 0 41800 -235.36885 -235.36885 2.5467787 1.2442395 2.1128336 4.283263 -235.36885 0 41900 -235.36885 -235.36885 0.094801574 0.10630806 0.098292156 0.079804502 -235.36885 0 42000 -235.36885 -235.36885 0.0058502584 0.013995895 0.0052642319 -0.0017093521 -235.36885 0 42100 -235.36885 -235.36885 0.0034226849 -0.0066724499 0.0052824946 0.01165801 -235.36885 0 42117 -235.36885 -235.36885 -0.0029051449 -0.002391081 -0.0022956692 -0.0040286846 -235.36885 0 Loop time of 0.174473 on 1 procs for 428 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 = -235.368827839 -235.368851172 -235.368851172 Force two-norm initial, final = 0.0300226 1.70501e-05 Force max component initial, final = 0.0194322 8.62279e-06 Final line search alpha, max atom move = 1 8.62279e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094777 | 0.094777 | 0.094777 | 0.0 | 54.32 Neigh | 0.048908 | 0.048908 | 0.048908 | 0.0 | 28.03 Comm | 0.010435 | 0.010435 | 0.010435 | 0.0 | 5.98 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.05 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.18 Other | | 0.01995 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 246 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42117 -235.37422 -235.37422 3.18336 8.0635694 8.1516625 -6.665152 -235.37422 0 42200 -235.37424 -235.37424 -0.032947805 0.099374657 -0.28687111 0.088653044 -235.37424 0 42300 -235.37424 -235.37424 -0.0056650488 -0.0063248707 -0.0085950594 -0.0020752164 -235.37424 0 42400 -235.37424 -235.37424 -0.018430378 -0.029466403 -0.019985162 -0.0058395685 -235.37424 0 42470 -235.37424 -235.37424 0.0012153435 -0.0033225784 0.010602972 -0.0036343628 -235.37424 0 Loop time of 0.100409 on 1 procs for 353 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.374217826 -235.374235495 -235.374235495 Force two-norm initial, final = 0.0300884 2.52467e-05 Force max component initial, final = 0.0174466 2.26919e-05 Final line search alpha, max atom move = 1 2.26919e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070213 | 0.070213 | 0.070213 | 0.0 | 69.93 Neigh | 0.010435 | 0.010435 | 0.010435 | 0.0 | 10.39 Comm | 0.0051804 | 0.0051804 | 0.0051804 | 0.0 | 5.16 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.06 Modify | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.25 Other | | 0.01427 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 54 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42470 -235.37974 -235.37974 5.0157576 11.191171 8.1858742 -4.3297726 -235.37974 0 42500 -235.37975 -235.37975 -0.23503475 -0.56100407 -0.74868703 0.60458687 -235.37975 0 42600 -235.37975 -235.37975 0.01271835 0.013262915 0.014257109 0.010635027 -235.37975 0 42637 -235.37975 -235.37975 -0.0012221513 0.00070559396 0.0019497759 -0.0063218237 -235.37975 0 Loop time of 0.0531111 on 1 procs for 167 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 = -235.379735993 -235.379749277 -235.379749277 Force two-norm initial, final = 0.0323087 1.78703e-05 Force max component initial, final = 0.023952 1.3531e-05 Final line search alpha, max atom move = 1 1.3531e-05 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038982 | 0.038982 | 0.038982 | 0.0 | 73.40 Neigh | 0.0030208 | 0.0030208 | 0.0030208 | 0.0 | 5.69 Comm | 0.0026627 | 0.0026627 | 0.0026627 | 0.0 | 5.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.05 Modify | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.26 Other | | 0.008282 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 42637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42637 -235.38533 -235.38533 6.6827417 14.047031 8.133588 -2.1323936 -235.38533 0 42700 -235.38534 -235.38534 0.00076778195 -0.010313108 0.0046861214 0.0079303321 -235.38534 0 42758 -235.38534 -235.38534 -0.00087970202 -0.0030778461 -0.00064314112 0.0010818812 -235.38534 0 Loop time of 0.0429699 on 1 procs for 121 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.385329207 -235.385339248 -235.385339248 Force two-norm initial, final = 0.035869 1.06971e-05 Force max component initial, final = 0.0300646 6.58734e-06 Final line search alpha, max atom move = 1 6.58734e-06 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02818 | 0.02818 | 0.02818 | 0.0 | 65.58 Neigh | 0.0064352 | 0.0064352 | 0.0064352 | 0.0 | 14.98 Comm | 0.0023239 | 0.0023239 | 0.0023239 | 0.0 | 5.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.23 Other | | 0.005917 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42758 -235.39095 -235.39095 8.1790011 16.594995 8.0316572 -0.089648925 -235.39095 0 42800 -235.39096 -235.39096 0.021411055 0.068199013 0.022862659 -0.026828508 -235.39096 0 42900 -235.39096 -235.39096 5.6125399e-06 7.6961396e-05 -1.8012288e-06 -5.8322547e-05 -235.39096 0 43000 -235.39096 -235.39096 -8.6066928e-08 2.8406384e-05 -2.9969851e-05 1.3052666e-06 -235.39096 0 43100 -235.39096 -235.39096 -1.7833948e-06 -3.1449971e-06 -2.2108389e-06 5.6517249e-09 -235.39096 0 43153 -235.39096 -235.39096 -7.9857284e-09 1.1253369e-08 -3.5388877e-09 -3.1671667e-08 -235.39096 0 Loop time of 0.113418 on 1 procs for 395 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 = -235.390948734 -235.390956428 -235.390956428 Force two-norm initial, final = 0.0400092 3.04164e-10 Force max component initial, final = 0.0355185 8.58367e-11 Final line search alpha, max atom move = 0.5 4.29184e-11 Iterations, force evaluations = 395 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084727 | 0.084727 | 0.084727 | 0.0 | 74.70 Neigh | 0.0047724 | 0.0047724 | 0.0047724 | 0.0 | 4.21 Comm | 0.005688 | 0.005688 | 0.005688 | 0.0 | 5.02 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.06 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.29 Other | | 0.01784 | | | 15.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43153 -235.39655 -235.39655 9.6372286 18.978152 8.0295 1.9040334 -235.39655 0 43200 -235.39656 -235.39656 0.13368975 0.17642411 0.026137257 0.1985079 -235.39656 0 43300 -235.39656 -235.39656 -0.0015893222 -0.0033975631 -0.0011676167 -0.00020278671 -235.39656 0 43325 -235.39656 -235.39656 -0.00022047419 -0.00063269619 -0.0011737355 0.0011450091 -235.39656 0 Loop time of 0.0503659 on 1 procs for 172 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.396550124 -235.396556232 -235.396556232 Force two-norm initial, final = 0.04465 8.03508e-06 Force max component initial, final = 0.0406199 2.51228e-06 Final line search alpha, max atom move = 1 2.51228e-06 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037858 | 0.037858 | 0.037858 | 0.0 | 75.17 Neigh | 0.0018778 | 0.0018778 | 0.0018778 | 0.0 | 3.73 Comm | 0.0025074 | 0.0025074 | 0.0025074 | 0.0 | 4.98 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.07 Modify | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.28 Other | | 0.007949 | | | 15.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 43325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43325 -235.40209 -235.40209 12.026562 22.137083 9.1219759 4.8206278 -235.40209 0 43400 -235.4021 -235.4021 -0.087846224 0.11299913 -0.16262921 -0.2139086 -235.4021 0 43500 -235.4021 -235.4021 -0.010414176 -0.0051440272 -0.020468093 -0.0056304072 -235.4021 0 43600 -235.4021 -235.4021 -0.036318927 -0.051048451 -0.025728992 -0.032179336 -235.4021 0 43700 -235.4021 -235.4021 -0.048033892 -0.081017193 -0.085445978 0.022361495 -235.4021 0 43800 -235.4021 -235.4021 -0.0040004007 -0.0025363153 -0.0048543466 -0.0046105401 -235.4021 0 43900 -235.4021 -235.4021 -1.0465493e-05 -2.3828497e-05 6.3709545e-06 -1.3938937e-05 -235.4021 0 44000 -235.4021 -235.4021 -1.0778064e-06 5.4465681e-06 3.2989748e-06 -1.1978962e-05 -235.4021 0 44009 -235.4021 -235.4021 1.8179339e-06 9.1619716e-06 -2.7019527e-06 -1.0062172e-06 -235.4021 0 Loop time of 0.185275 on 1 procs for 684 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.402092366 -235.402097682 -235.402097682 Force two-norm initial, final = 0.0524901 2.18079e-08 Force max component initial, final = 0.0473821 1.96093e-08 Final line search alpha, max atom move = 1 1.96093e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14424 | 0.14424 | 0.14424 | 0.0 | 77.85 Neigh | 0.0016518 | 0.0016518 | 0.0016518 | 0.0 | 0.89 Comm | 0.0090091 | 0.0090091 | 0.0090091 | 0.0 | 4.86 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.06 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.27 Other | | 0.02975 | | | 16.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 44009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44009 -235.40754 -235.40754 12.88968 23.661273 8.8208797 6.186887 -235.40754 0 44100 -235.40754 -235.40754 0.53111988 0.48021908 0.69088207 0.42225848 -235.40754 0 44200 -235.40754 -235.40754 -0.0023851484 0.0015461004 -0.0033605734 -0.0053409722 -235.40754 0 44300 -235.40754 -235.40754 -0.0030990485 -0.0037421737 -0.0031521099 -0.0024028617 -235.40754 0 44400 -235.40754 -235.40754 1.1397228e-05 3.8945897e-06 1.4709179e-05 1.5587914e-05 -235.40754 0 44492 -235.40754 -235.40754 5.9231789e-07 3.1516961e-06 -5.020906e-06 3.6461635e-06 -235.40754 0 Loop time of 0.136927 on 1 procs for 483 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 = -235.407539622 -235.407544394 -235.407544394 Force two-norm initial, final = 0.0557927 1.49402e-08 Force max component initial, final = 0.0506458 1.07476e-08 Final line search alpha, max atom move = 1 1.07476e-08 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10609 | 0.10609 | 0.10609 | 0.0 | 77.48 Neigh | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.81 Comm | 0.0066965 | 0.0066965 | 0.0066965 | 0.0 | 4.89 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.05 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.29 Other | | 0.02257 | | | 16.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 44492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44492 -235.41286 -235.41286 13.571484 24.879215 8.4890329 7.3462037 -235.41286 0 44500 -235.41286 -235.41286 -0.21753277 -2.1423762 1.8907938 -0.40101595 -235.41286 0 44600 -235.41286 -235.41286 0.041486241 0.10763157 0.029412073 -0.012584916 -235.41286 0 44700 -235.41286 -235.41286 0.0087573766 0.0094149517 0.019372441 -0.0025152632 -235.41286 0 44800 -235.41286 -235.41286 0.010640655 -0.0034735992 0.034861722 0.00053384263 -235.41286 0 44851 -235.41286 -235.41286 0.00084012463 -0.00054492023 0.0020592847 0.0010060094 -235.41286 0 Loop time of 0.102043 on 1 procs for 359 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.412860395 -235.412864901 -235.412864901 Force two-norm initial, final = 0.0585221 8.13582e-06 Force max component initial, final = 0.0532543 4.40821e-06 Final line search alpha, max atom move = 1 4.40821e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077781 | 0.077781 | 0.077781 | 0.0 | 76.22 Neigh | 0.0024996 | 0.0024996 | 0.0024996 | 0.0 | 2.45 Comm | 0.0050244 | 0.0050244 | 0.0050244 | 0.0 | 4.92 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.07 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.26 Other | | 0.0164 | | | 16.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44851 -235.41803 -235.41803 14.079721 25.803147 8.1352592 8.3007556 -235.41803 0 44900 -235.41803 -235.41803 0.28137611 0.027190422 0.28744847 0.52948943 -235.41803 0 45000 -235.41803 -235.41803 0.0045182639 0.006246174 0.0054353873 0.0018732304 -235.41803 0 45100 -235.41803 -235.41803 -0.00020499583 -0.0015952155 -0.0014355034 0.0024157314 -235.41803 0 45200 -235.41803 -235.41803 -0.00037072887 -0.0008266218 -0.0010058733 0.00072030853 -235.41803 0 45300 -235.41803 -235.41803 0.00013902811 0.00015320835 0.00017464126 8.9234708e-05 -235.41803 0 45385 -235.41803 -235.41803 5.3240903e-07 1.1150083e-06 -1.7018334e-06 2.1840522e-06 -235.41803 0 Loop time of 0.141457 on 1 procs for 534 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 = -235.418027272 -235.4180317 -235.4180317 Force two-norm initial, final = 0.0606463 7.51182e-09 Force max component initial, final = 0.0552336 4.67539e-09 Final line search alpha, max atom move = 1 4.67539e-09 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11093 | 0.11093 | 0.11093 | 0.0 | 78.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067842 | 0.0067842 | 0.0067842 | 0.0 | 4.80 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.06 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.30 Other | | 0.02324 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45385 -235.42302 -235.42302 14.417877 26.446688 7.7584781 9.0484653 -235.42302 0 45400 -235.42302 -235.42302 -0.17186648 -0.32025714 0.16488813 -0.36023042 -235.42302 0 45500 -235.42302 -235.42302 -0.044690948 -0.19844074 0.080799872 -0.016431974 -235.42302 0 45600 -235.42302 -235.42302 -0.023503119 -0.025265084 0.012342039 -0.057586312 -235.42302 0 45700 -235.42302 -235.42302 -0.014415157 -0.027247303 0.01763049 -0.03362866 -235.42302 0 45800 -235.42302 -235.42302 9.5183785e-05 -0.002994919 -0.001463548 0.0047440184 -235.42302 0 45824 -235.42302 -235.42302 0.0008849531 0.00084403346 0.00085526503 0.00095556082 -235.42302 0 Loop time of 0.126136 on 1 procs for 439 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.423016666 -235.423021095 -235.423021095 Force two-norm initial, final = 0.0621468 3.4076e-06 Force max component initial, final = 0.0566128 2.04562e-06 Final line search alpha, max atom move = 1 2.04562e-06 Iterations, force evaluations = 439 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098622 | 0.098622 | 0.098622 | 0.0 | 78.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060358 | 0.0060358 | 0.0060358 | 0.0 | 4.79 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.06 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.30 Other | | 0.02102 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45824 -235.42781 -235.42781 14.595852 26.823295 7.3689415 9.5953203 -235.42781 0 45900 -235.42781 -235.42781 0.025135105 -0.064790512 0.23725281 -0.097056987 -235.42781 0 46000 -235.42781 -235.42781 -0.0085782636 0.024486368 0.021640331 -0.071861489 -235.42781 0 46100 -235.42781 -235.42781 -0.00018808139 -0.00026278554 0.00019540401 -0.00049686263 -235.42781 0 46200 -235.42781 -235.42781 -0.00021965171 0.00043290704 0.00030531761 -0.0013971798 -235.42781 0 46263 -235.42781 -235.42781 -8.3882847e-07 1.7739321e-06 -3.3335081e-06 -9.5690943e-07 -235.42781 0 Loop time of 0.137416 on 1 procs for 439 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 = -235.427808565 -235.427813041 -235.427813041 Force two-norm initial, final = 0.0630306 2.16115e-08 Force max component initial, final = 0.0574208 7.45233e-09 Final line search alpha, max atom move = 1 7.45233e-09 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10651 | 0.10651 | 0.10651 | 0.0 | 77.51 Neigh | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.28 Comm | 0.0068123 | 0.0068123 | 0.0068123 | 0.0 | 4.96 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.05 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.26 Other | | 0.02328 | | | 16.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 46263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46263 -235.43239 -235.43239 14.617452 26.94596 6.9654532 9.9409435 -235.43239 0 46300 -235.43239 -235.43239 -0.10264522 -0.062252857 0.10181338 -0.34749618 -235.43239 0 46400 -235.43239 -235.43239 -0.16971415 -0.15705381 -0.078176913 -0.27391173 -235.43239 0 46500 -235.43239 -235.43239 -0.079266147 0.028147066 -0.1214011 -0.1445444 -235.43239 0 46600 -235.43239 -235.43239 -0.049578471 -0.08306177 -0.012038257 -0.053635386 -235.43239 0 46700 -235.43239 -235.43239 -0.022269254 -0.018827172 -0.020140158 -0.027840431 -235.43239 0 46800 -235.43239 -235.43239 1.9769289e-05 8.7535511e-05 5.6403241e-05 -8.4630885e-05 -235.43239 0 46900 -235.43239 -235.43239 9.1043939e-05 8.9542407e-05 9.0194701e-05 9.3394709e-05 -235.43239 0 47000 -235.43239 -235.43239 6.2459779e-07 4.3472551e-07 1.1601261e-06 2.7894171e-07 -235.43239 0 47039 -235.43239 -235.43239 8.2502935e-09 -1.1587154e-07 5.804482e-08 8.2577602e-08 -235.43239 0 Loop time of 0.230199 on 1 procs for 776 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 = -235.432386454 -235.432390964 -235.432390964 Force two-norm initial, final = 0.0633009 3.4162e-10 Force max component initial, final = 0.0576852 2.48036e-10 Final line search alpha, max atom move = 1 2.48036e-10 Iterations, force evaluations = 776 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17943 | 0.17943 | 0.17943 | 0.0 | 77.95 Neigh | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.16 Comm | 0.011129 | 0.011129 | 0.011129 | 0.0 | 4.83 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.06 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.30 Other | | 0.03845 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 47039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47039 -235.43674 -235.43674 14.492507 26.832194 6.5534118 10.091914 -235.43674 0 47100 -235.43674 -235.43674 -0.2962558 0.19673935 -0.63930991 -0.44619685 -235.43674 0 47200 -235.43674 -235.43674 -0.007735649 -0.03470295 0.0078539264 0.0036420765 -235.43674 0 47300 -235.43674 -235.43674 -0.0051545347 -0.00052464861 -0.0042123079 -0.010726648 -235.43674 0 47400 -235.43674 -235.43674 -0.00039481739 -0.0023521244 -0.0014266513 0.0025943235 -235.43674 0 47500 -235.43674 -235.43674 -7.7493964e-05 4.1548629e-05 -2.6033862e-05 -0.00024799666 -235.43674 0 47600 -235.43674 -235.43674 -1.0327749e-08 -9.9204805e-08 1.2717249e-07 -5.8950936e-08 -235.43674 0 47671 -235.43674 -235.43674 -4.4661305e-09 -1.9763797e-08 9.872047e-09 -3.5066412e-09 -235.43674 0 Loop time of 0.167018 on 1 procs for 632 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.436737106 -235.436741605 -235.436741605 Force two-norm initial, final = 0.0629848 7.98983e-11 Force max component initial, final = 0.0574435 4.23078e-11 Final line search alpha, max atom move = 1 4.23078e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13018 | 0.13018 | 0.13018 | 0.0 | 77.94 Neigh | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.67 Comm | 0.0080562 | 0.0080562 | 0.0080562 | 0.0 | 4.82 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.05 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.30 Other | | 0.02708 | | | 16.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 47671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47671 -235.44085 -235.44085 14.231841 26.500651 6.1353063 10.059566 -235.44085 0 47700 -235.44085 -235.44085 -0.88813749 -0.14017752 -1.5134791 -1.0107559 -235.44085 0 47800 -235.44085 -235.44085 0.025236178 -0.11997901 0.12373352 0.07195403 -235.44085 0 47900 -235.44085 -235.44085 0.019511203 0.032200599 0.0074988102 0.018834199 -235.44085 0 48000 -235.44085 -235.44085 0.0030401461 0.0022228833 0.0035538862 0.0033436687 -235.44085 0 48100 -235.44085 -235.44085 3.2523401e-07 -4.1116855e-05 4.5514064e-05 -3.421507e-06 -235.44085 0 48191 -235.44085 -235.44085 8.8740757e-08 7.0454124e-06 -8.0388667e-06 1.2596766e-06 -235.44085 0 Loop time of 0.15455 on 1 procs for 520 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.44085043 -235.440854856 -235.440854856 Force two-norm initial, final = 0.0621183 2.32814e-08 Force max component initial, final = 0.0567355 1.7212e-08 Final line search alpha, max atom move = 1 1.7212e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11762 | 0.11762 | 0.11762 | 0.0 | 76.11 Neigh | 0.0031397 | 0.0031397 | 0.0031397 | 0.0 | 2.03 Comm | 0.007767 | 0.007767 | 0.007767 | 0.0 | 5.03 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.05 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.27 Other | | 0.02553 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 48191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48191 -235.44472 -235.44472 13.842247 25.967454 5.712199 9.8470873 -235.44472 0 48200 -235.44472 -235.44472 -2.784198 0.53238516 -3.5046656 -5.3803136 -235.44472 0 48300 -235.44472 -235.44472 -0.035472012 -0.023548962 -0.047187533 -0.035679541 -235.44472 0 48400 -235.44472 -235.44472 5.384777e-05 -0.00039149115 -0.007155798 0.0077088325 -235.44472 0 48481 -235.44472 -235.44472 -0.00016837186 -0.00019425888 -0.00039834501 8.7488316e-05 -235.44472 0 Loop time of 0.085465 on 1 procs for 290 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 = -235.444719327 -235.444723609 -235.444723609 Force two-norm initial, final = 0.0607295 2.16543e-06 Force max component initial, final = 0.0555957 8.52923e-07 Final line search alpha, max atom move = 1 8.52923e-07 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06611 | 0.06611 | 0.06611 | 0.0 | 77.35 Neigh | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.87 Comm | 0.0041273 | 0.0041273 | 0.0041273 | 0.0 | 4.83 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.05 Modify | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.29 Other | | 0.0142 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 48481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48481 -235.44834 -235.44834 13.333022 25.251284 5.2846585 9.463124 -235.44834 0 48500 -235.44834 -235.44834 -0.83544379 -1.1815575 0.51101282 -1.8357867 -235.44834 0 48600 -235.44834 -235.44834 -0.061115449 -0.11293167 0.030907172 -0.10132185 -235.44834 0 48700 -235.44834 -235.44834 -0.012211923 -0.0077902284 -0.020272017 -0.0085735246 -235.44834 0 48800 -235.44834 -235.44834 -0.0011671013 -0.002765511 -0.00049323207 -0.00024256087 -235.44834 0 48824 -235.44834 -235.44834 -0.0047341912 0.0011990254 -0.0079993696 -0.0074022294 -235.44834 0 Loop time of 0.100345 on 1 procs for 343 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.44833953 -235.448343599 -235.448343599 Force two-norm initial, final = 0.0588589 2.39487e-05 Force max component initial, final = 0.054064 1.71285e-05 Final line search alpha, max atom move = 1 1.71285e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077249 | 0.077249 | 0.077249 | 0.0 | 76.98 Neigh | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.96 Comm | 0.0049553 | 0.0049553 | 0.0049553 | 0.0 | 4.94 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.06 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.29 Other | | 0.01683 | | | 16.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 48824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48824 -235.45171 -235.45171 12.709616 24.371485 4.8476976 8.9096638 -235.45171 0 48900 -235.45171 -235.45171 -0.018587905 0.026959542 0.0022952022 -0.085018459 -235.45171 0 49000 -235.45171 -235.45171 0.020631036 0.031160935 0.012903647 0.017828526 -235.45171 0 49100 -235.45171 -235.45171 0.014027908 -0.00046559762 0.022676355 0.019872966 -235.45171 0 49133 -235.45171 -235.45171 -0.015837886 -0.014790203 -0.017693723 -0.015029733 -235.45171 0 Loop time of 0.0871148 on 1 procs for 309 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.451709456 -235.451713246 -235.451713246 Force two-norm initial, final = 0.0565448 7.91919e-05 Force max component initial, final = 0.0521818 3.78873e-05 Final line search alpha, max atom move = 1 3.78873e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067054 | 0.067054 | 0.067054 | 0.0 | 76.97 Neigh | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 1.34 Comm | 0.0042353 | 0.0042353 | 0.0042353 | 0.0 | 4.86 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.05 Modify | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.27 Other | | 0.01438 | | | 16.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 49133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49133 -235.45483 -235.45483 11.979961 23.326563 4.407541 8.2057773 -235.45483 0 49200 -235.45483 -235.45483 -0.040676899 0.11764478 -0.0044891281 -0.23518635 -235.45483 0 49300 -235.45483 -235.45483 -0.0029657022 -0.007744058 0.0016063623 -0.0027594108 -235.45483 0 49400 -235.45483 -235.45483 -0.0092975063 -0.0075563431 -0.016263 -0.0040731763 -235.45483 0 49500 -235.45483 -235.45483 -0.0013091048 0.0018517692 -0.0051289457 -0.00065013786 -235.45483 0 49600 -235.45483 -235.45483 -0.00069989042 -0.0024026365 -0.0042375914 0.0045405567 -235.45483 0 49654 -235.45483 -235.45483 -2.9716813e-05 -7.6924648e-05 -0.00016538874 0.00015316295 -235.45483 0 Loop time of 0.158253 on 1 procs for 521 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 = -235.454830018 -235.454833525 -235.454833525 Force two-norm initial, final = 0.0538053 1.08933e-06 Force max component initial, final = 0.049946 3.54154e-07 Final line search alpha, max atom move = 1 3.54154e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12332 | 0.12332 | 0.12332 | 0.0 | 77.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077062 | 0.0077062 | 0.0077062 | 0.0 | 4.87 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.05 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.28 Other | | 0.0267 | | | 16.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49654 -235.4577 -235.4577 11.185305 22.183604 3.9929063 7.3794051 -235.4577 0 49700 -235.45771 -235.45771 -0.26096094 -0.19729015 -0.74528961 0.15969694 -235.45771 0 49800 -235.45771 -235.45771 -0.0015370797 -0.0018892946 -0.0037566621 0.0010347175 -235.45771 0 49900 -235.45771 -235.45771 -0.00036226936 0.0014049041 -0.0015241311 -0.0009675811 -235.45771 0 50000 -235.45771 -235.45771 -0.00026491054 -0.00022384361 -0.00070790198 0.00013701397 -235.45771 0 50037 -235.45771 -235.45771 -7.7443069e-07 -1.9790634e-05 6.0149841e-05 -4.2682498e-05 -235.45771 0 Loop time of 0.113168 on 1 procs for 383 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.457704634 -235.457707797 -235.457707797 Force two-norm initial, final = 0.0508094 4.48014e-07 Force max component initial, final = 0.0475 1.28804e-07 Final line search alpha, max atom move = 0.5 6.44021e-08 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088024 | 0.088024 | 0.088024 | 0.0 | 77.78 Neigh | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.33 Comm | 0.0054469 | 0.0054469 | 0.0054469 | 0.0 | 4.81 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.05 Modify | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.26 Other | | 0.01897 | | | 16.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 50037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50037 -235.46034 -235.46034 10.292337 20.913464 3.5594975 6.4040501 -235.46034 0 50100 -235.46034 -235.46034 0.077658115 0.0019969788 0.10517867 0.1257987 -235.46034 0 50200 -235.46034 -235.46034 0.10142116 -0.0040094553 0.29404598 0.014226965 -235.46034 0 50300 -235.46034 -235.46034 0.058169178 0.037709614 0.076054048 0.060743873 -235.46034 0 50400 -235.46034 -235.46034 0.071456152 0.059484294 0.1097591 0.04512506 -235.46034 0 50500 -235.46034 -235.46034 0.00047553954 -0.0050091218 0.0015561321 0.0048796083 -235.46034 0 50600 -235.46034 -235.46034 3.6556734e-05 -0.00013340215 0.00032897945 -8.5907097e-05 -235.46034 0 50700 -235.46034 -235.46034 4.8997675e-05 3.37119e-05 -2.2025238e-05 0.00013530636 -235.46034 0 50757 -235.46034 -235.46034 -5.5721634e-07 -5.1798985e-07 -5.9571862e-07 -5.5794056e-07 -235.46034 0 Loop time of 0.234383 on 1 procs for 720 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 = -235.460338825 -235.460341685 -235.460341685 Force two-norm initial, final = 0.0474796 7.03946e-09 Force max component initial, final = 0.0447815 1.70483e-09 Final line search alpha, max atom move = 0.5 8.52413e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18078 | 0.18078 | 0.18078 | 0.0 | 77.13 Neigh | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 0.64 Comm | 0.011425 | 0.011425 | 0.011425 | 0.0 | 4.87 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.06 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.29 Other | | 0.03988 | | | 17.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50757 -235.46274 -235.46274 9.328518 19.549558 3.1255492 5.3104469 -235.46274 0 50800 -235.46274 -235.46274 0.03962792 0.018653179 0.18897217 -0.088741589 -235.46274 0 50900 -235.46274 -235.46274 -0.050367571 -0.075729487 -0.046619934 -0.028753293 -235.46274 0 51000 -235.46274 -235.46274 -0.045561979 -0.053472861 -0.036227899 -0.046985178 -235.46274 0 51100 -235.46274 -235.46274 -0.01614308 -0.0077449478 -0.039844528 -0.0008397641 -235.46274 0 51200 -235.46274 -235.46274 -0.00054438989 0.017819753 8.738927e-05 -0.019540312 -235.46274 0 51300 -235.46274 -235.46274 -0.027797845 -0.022719886 -0.029150968 -0.03152268 -235.46274 0 51400 -235.46274 -235.46274 -0.0056602971 -0.0089284037 -0.0010314276 -0.0070210598 -235.46274 0 51480 -235.46274 -235.46274 -9.2232147e-05 -6.0978661e-05 -0.00015887397 -5.6843809e-05 -235.46274 0 Loop time of 0.217724 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 = linesearch alpha is zero Energy initial, next-to-last, final = -235.462740314 -235.462742931 -235.462742931 Force two-norm initial, final = 0.0439304 2.06091e-06 Force max component initial, final = 0.041862 6.13129e-07 Final line search alpha, max atom move = 0.5 3.06564e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16916 | 0.16916 | 0.16916 | 0.0 | 77.69 Neigh | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.27 Comm | 0.01058 | 0.01058 | 0.01058 | 0.0 | 4.86 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.05 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.28 Other | | 0.03669 | | | 16.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 51480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51480 -235.46492 -235.46492 8.3025192 18.110451 2.6892856 4.1078211 -235.46492 0 51500 -235.46492 -235.46492 -0.18612304 -0.1527486 -0.21450544 -0.19111507 -235.46492 0 51600 -235.46492 -235.46492 -0.038682204 -0.053188782 -0.064569445 0.0017116138 -235.46492 0 51700 -235.46492 -235.46492 -0.031558136 -0.043153536 -0.03936891 -0.012151962 -235.46492 0 51800 -235.46492 -235.46492 -0.040320004 -0.069714312 -0.035375957 -0.015869745 -235.46492 0 51900 -235.46492 -235.46492 -0.020307751 -0.002722631 -0.023207465 -0.034993157 -235.46492 0 52000 -235.46492 -235.46492 -0.01222688 0.0045376689 -0.015199704 -0.026018605 -235.46492 0 52100 -235.46492 -235.46492 -0.014555738 -0.0028899018 -0.016537338 -0.024239974 -235.46492 0 52124 -235.46492 -235.46492 -0.011246953 -0.010840175 -0.025016853 0.0021161704 -235.46492 0 Loop time of 0.18831 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.464918751 -235.464921227 -235.464921227 Force two-norm initial, final = 0.040235 6.39223e-05 Force max component initial, final = 0.0387813 5.35738e-05 Final line search alpha, max atom move = 1 5.35738e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14661 | 0.14661 | 0.14661 | 0.0 | 77.86 Neigh | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.20 Comm | 0.0092008 | 0.0092008 | 0.0092008 | 0.0 | 4.89 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.06 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.28 Other | | 0.03148 | | | 16.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 52124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52124 -235.46689 -235.46689 7.2151005 16.604691 2.2262442 2.8143661 -235.46689 0 52200 -235.46689 -235.46689 -0.0018969298 0.036352107 0.06389268 -0.10593558 -235.46689 0 52283 -235.46689 -235.46689 -0.0019003176 -0.0027893038 -0.002239552 -0.00067209689 -235.46689 0 Loop time of 0.046782 on 1 procs for 159 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.466885565 -235.466888053 -235.466888053 Force two-norm initial, final = 0.0364596 1.10447e-05 Force max component initial, final = 0.0355576 5.97271e-06 Final line search alpha, max atom move = 1 5.97271e-06 Iterations, force evaluations = 159 317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035967 | 0.035967 | 0.035967 | 0.0 | 76.88 Neigh | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 1.93 Comm | 0.0023248 | 0.0023248 | 0.0023248 | 0.0 | 4.97 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.28 Other | | 0.007439 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 52283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52283 -235.46865 -235.46865 6.1093542 15.079964 1.80791 1.4401883 -235.46865 0 52300 -235.46866 -235.46866 1.3847381 1.5872157 0.84890205 1.7180964 -235.46866 0 52400 -235.46866 -235.46866 -0.0068855697 -0.0037012949 -0.011182926 -0.0057724886 -235.46866 0 52500 -235.46866 -235.46866 -0.001020977 -0.00056184161 -0.0016140609 -0.00088702848 -235.46866 0 52600 -235.46866 -235.46866 -0.00042386973 -0.0005230345 -0.00037767742 -0.00037089727 -235.46866 0 52668 -235.46866 -235.46866 -2.0183491e-06 -7.7484517e-06 -2.752156e-06 4.4455603e-06 -235.46866 0 Loop time of 0.115615 on 1 procs for 385 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.468653812 -235.4686565 -235.4686565 Force two-norm initial, final = 0.0327923 8.02476e-08 Force max component initial, final = 0.0322931 1.6592e-08 Final line search alpha, max atom move = 0.5 8.29601e-09 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089495 | 0.089495 | 0.089495 | 0.0 | 77.41 Neigh | 0.001493 | 0.001493 | 0.001493 | 0.0 | 1.29 Comm | 0.0054524 | 0.0054524 | 0.0054524 | 0.0 | 4.72 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.07 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.27 Other | | 0.01878 | | | 16.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 52668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52668 -235.47024 -235.47024 4.9695669 13.531837 1.3655813 0.011282154 -235.47024 0 52700 -235.47024 -235.47024 -0.11492252 -0.1365446 -0.078158491 -0.13006448 -235.47024 0 52800 -235.47024 -235.47024 -0.002014956 -0.010392242 0.0057108973 -0.0013635234 -235.47024 0 52900 -235.47024 -235.47024 -0.0041366913 -0.00070662463 -0.0087968648 -0.0029065844 -235.47024 0 53000 -235.47024 -235.47024 -0.0030884936 -0.0026766896 -0.0031888272 -0.0033999641 -235.47024 0 53061 -235.47024 -235.47024 4.5991654e-06 1.8444478e-05 6.1146863e-06 -1.0761669e-05 -235.47024 0 Loop time of 0.104933 on 1 procs for 393 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.470237925 -235.470241074 -235.470241074 Force two-norm initial, final = 0.0293111 2.04758e-07 Force max component initial, final = 0.0289783 4.67408e-08 Final line search alpha, max atom move = 0.5 2.33704e-08 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080819 | 0.080819 | 0.080819 | 0.0 | 77.02 Neigh | 0.0020542 | 0.0020542 | 0.0020542 | 0.0 | 1.96 Comm | 0.0050087 | 0.0050087 | 0.0050087 | 0.0 | 4.77 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.06 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.27 Other | | 0.0167 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53061 -235.47165 -235.47165 3.8143743 11.983821 0.9156947 -1.4563933 -235.47165 0 53100 -235.47166 -235.47166 0.047555656 0.11184073 -0.0092747633 0.040101002 -235.47166 0 53188 -235.47166 -235.47166 -0.00080523039 0.001424478 0.00096855896 -0.0048087281 -235.47166 0 Loop time of 0.0385611 on 1 procs for 127 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471653549 -235.471657442 -235.471657442 Force two-norm initial, final = 0.0262024 1.09624e-05 Force max component initial, final = 0.0256635 1.02983e-05 Final line search alpha, max atom move = 1 1.02983e-05 Iterations, force evaluations = 127 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028693 | 0.028693 | 0.028693 | 0.0 | 74.41 Neigh | 0.0018001 | 0.0018001 | 0.0018001 | 0.0 | 4.67 Comm | 0.0018802 | 0.0018802 | 0.0018802 | 0.0 | 4.88 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Modify | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.27 Other | | 0.00607 | | | 15.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 53188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53188 -235.47292 -235.47292 2.6620096 10.461753 0.46200154 -2.9377259 -235.47292 0 53200 -235.47292 -235.47292 -3.8766333 -3.7742382 -3.6534821 -4.2021795 -235.47292 0 53300 -235.47292 -235.47292 -0.0046948998 -0.0055264442 -0.0074304473 -0.0011278079 -235.47292 0 53400 -235.47292 -235.47292 -0.003382535 -0.0041668246 -0.0025641668 -0.0034166138 -235.47292 0 53465 -235.47292 -235.47292 0.00016610571 7.8884977e-05 -0.00036742177 0.00078685393 -235.47292 0 Loop time of 0.100441 on 1 procs for 277 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 = -235.472917162 -235.472922116 -235.472922116 Force two-norm initial, final = 0.0236865 2.91947e-06 Force max component initial, final = 0.0224042 1.68514e-06 Final line search alpha, max atom move = 1 1.68514e-06 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075134 | 0.075134 | 0.075134 | 0.0 | 74.80 Neigh | 0.0037506 | 0.0037506 | 0.0037506 | 0.0 | 3.73 Comm | 0.0048764 | 0.0048764 | 0.0048764 | 0.0 | 4.85 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.05 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.28 Other | | 0.01635 | | | 16.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53465 -235.47405 -235.47405 1.5336191 8.9856753 0.00058607487 -4.3854042 -235.47405 0 53500 -235.47405 -235.47405 -0.68791041 -0.56794088 -0.97259826 -0.5231921 -235.47405 0 53600 -235.47405 -235.47405 0.039320016 0.040101506 0.041724552 0.036133989 -235.47405 0 53700 -235.47405 -235.47405 -0.0021025957 0.0025818885 -0.002442028 -0.0064476478 -235.47405 0 53792 -235.47405 -235.47405 0.012672688 0.012090767 0.015696613 0.010230684 -235.47405 0 Loop time of 0.0967939 on 1 procs for 327 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 = -235.474045734 -235.474052063 -235.474052063 Force two-norm initial, final = 0.0219478 4.9642e-05 Force max component initial, final = 0.0192433 3.36156e-05 Final line search alpha, max atom move = 1 3.36156e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072972 | 0.072972 | 0.072972 | 0.0 | 75.39 Neigh | 0.003242 | 0.003242 | 0.003242 | 0.0 | 3.35 Comm | 0.0047784 | 0.0047784 | 0.0047784 | 0.0 | 4.94 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.05 Modify | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.29 Other | | 0.01548 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 53792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53792 -235.47506 -235.47506 0.45938459 7.5971673 -0.44939647 -5.7696171 -235.47506 0 53800 -235.47506 -235.47506 -1.4754902 -4.0259365 -2.9106315 2.5100974 -235.47506 0 53900 -235.47506 -235.47506 0.0052993315 0.035881373 -0.0042979449 -0.015685434 -235.47506 0 54000 -235.47506 -235.47506 0.004032103 -0.0096550711 0.011475882 0.010275499 -235.47506 0 54050 -235.47506 -235.47506 0.012281007 -0.010585418 0.0196848 0.027743639 -235.47506 0 Loop time of 0.0897899 on 1 procs for 258 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475056174 -235.475064182 -235.475064182 Force two-norm initial, final = 0.0211305 7.63812e-05 Force max component initial, final = 0.0162698 5.94169e-05 Final line search alpha, max atom move = 1 5.94169e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062563 | 0.062563 | 0.062563 | 0.0 | 69.68 Neigh | 0.0088944 | 0.0088944 | 0.0088944 | 0.0 | 9.91 Comm | 0.0045667 | 0.0045667 | 0.0045667 | 0.0 | 5.09 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.08 Modify | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.24 Other | | 0.01348 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 48 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54050 -235.47596 -235.47596 -0.56013442 6.275971 -0.91669916 -7.0396751 -235.47596 0 54100 -235.47597 -235.47597 -0.035619874 -0.057903413 -0.088975736 0.040019526 -235.47597 0 54200 -235.47597 -235.47597 -0.045214579 -0.043136331 -0.031813425 -0.06069398 -235.47597 0 54300 -235.47597 -235.47597 0.00039817705 -0.00013896304 0.0009418025 0.00039169169 -235.47597 0 54400 -235.47597 -235.47597 0.00039183326 -5.67814e-05 0.00080561349 0.0004266677 -235.47597 0 54443 -235.47597 -235.47597 1.8811136e-06 1.8385603e-06 2.3720579e-06 1.4327225e-06 -235.47597 0 Loop time of 0.105065 on 1 procs for 393 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 = -235.475964783 -235.4759746 -235.4759746 Force two-norm initial, final = 0.0210874 8.18718e-08 Force max component initial, final = 0.0150759 1.97692e-08 Final line search alpha, max atom move = 0.5 9.88461e-09 Iterations, force evaluations = 393 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081198 | 0.081198 | 0.081198 | 0.0 | 77.28 Neigh | 0.0018668 | 0.0018668 | 0.0018668 | 0.0 | 1.78 Comm | 0.0049901 | 0.0049901 | 0.0049901 | 0.0 | 4.75 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.06 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.29 Other | | 0.01665 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 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 : 54443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54443 -235.47679 -235.47679 -1.4904981 5.1218071 -1.4086652 -8.184636 -235.47679 0 54500 -235.4768 -235.4768 0.19224736 0.34425759 0.3142042 -0.0817197 -235.4768 0 54600 -235.4768 -235.4768 -0.038161469 0.030333948 -0.020250787 -0.12456757 -235.4768 0 54626 -235.4768 -235.4768 -0.0025541847 0.00019105533 -0.00049399298 -0.0073596165 -235.4768 0 Loop time of 0.0633168 on 1 procs for 183 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.47678611 -235.476797761 -235.476797761 Force two-norm initial, final = 0.0217648 2.0628e-05 Force max component initial, final = 0.0175278 1.57616e-05 Final line search alpha, max atom move = 1 1.57616e-05 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041698 | 0.041698 | 0.041698 | 0.0 | 65.86 Neigh | 0.0094004 | 0.0094004 | 0.0094004 | 0.0 | 14.85 Comm | 0.0033567 | 0.0033567 | 0.0033567 | 0.0 | 5.30 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.08 Modify | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.21 Other | | 0.008676 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 52 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54626 -235.47753 -235.47753 -2.2754947 4.123791 -1.8792123 -9.0710627 -235.47753 0 54700 -235.47755 -235.47755 -0.037560538 -0.072796336 0.016347766 -0.056233046 -235.47755 0 54800 -235.47755 -235.47755 -0.065500507 -0.04977416 -0.036607368 -0.11011999 -235.47755 0 54900 -235.47755 -235.47755 -0.0032940799 -0.0035930142 -0.0030634388 -0.0032257867 -235.47755 0 55000 -235.47755 -235.47755 0.00025456645 0.00037421334 4.4876535e-05 0.00034460947 -235.47755 0 55030 -235.47755 -235.47755 0.0012991948 0.00024996728 0.0020177809 0.0016298364 -235.47755 0 Loop time of 0.116444 on 1 procs for 404 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.477532083 -235.477545273 -235.477545273 Force two-norm initial, final = 0.0226168 5.58804e-06 Force max component initial, final = 0.019426 4.3211e-06 Final line search alpha, max atom move = 1 4.3211e-06 Iterations, force evaluations = 404 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087546 | 0.087546 | 0.087546 | 0.0 | 75.18 Neigh | 0.0044065 | 0.0044065 | 0.0044065 | 0.0 | 3.78 Comm | 0.0057392 | 0.0057392 | 0.0057392 | 0.0 | 4.93 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.06 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.26 Other | | 0.01838 | | | 15.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55030 -235.47821 -235.47821 -2.8749759 3.3283675 -2.3371927 -9.6161025 -235.47821 0 55100 -235.47822 -235.47822 0.13929551 0.27720794 0.058156953 0.082521623 -235.47822 0 55200 -235.47822 -235.47822 0.00035761408 0.0015806297 0.00024281911 -0.00075060656 -235.47822 0 55300 -235.47822 -235.47822 -0.0018854674 -0.0011654828 -0.0022124133 -0.0022785061 -235.47822 0 55386 -235.47822 -235.47822 6.7786569e-06 5.895315e-06 6.7637553e-06 7.6769004e-06 -235.47822 0 Loop time of 0.119617 on 1 procs for 356 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.478210379 -235.478224474 -235.478224474 Force two-norm initial, final = 0.0232545 1.57197e-07 Force max component initial, final = 0.0205931 3.61681e-08 Final line search alpha, max atom move = 0.5 1.8084e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088907 | 0.088907 | 0.088907 | 0.0 | 74.33 Neigh | 0.0053611 | 0.0053611 | 0.0053611 | 0.0 | 4.48 Comm | 0.0058367 | 0.0058367 | 0.0058367 | 0.0 | 4.88 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.05 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.25 Other | | 0.01915 | | | 16.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55386 -235.47882 -235.47882 -3.040038 2.981243 -2.5622265 -9.5391306 -235.47882 0 55400 -235.47883 -235.47883 -0.20899847 0.213786 0.16515613 -1.0059375 -235.47883 0 55500 -235.47884 -235.47884 0.73158515 0.94342031 0.2346271 1.0167081 -235.47884 0 55600 -235.47884 -235.47884 -0.058254567 -0.070751464 -0.091368521 -0.012643716 -235.47884 0 55700 -235.47884 -235.47884 -0.0056171911 -0.00093804012 -0.0018196761 -0.014093857 -235.47884 0 55800 -235.47884 -235.47884 -0.0059377422 -0.0052607431 -0.0071469741 -0.0054055093 -235.47884 0 55806 -235.47884 -235.47884 -1.8069971e-05 -0.0002532189 0.00010791531 9.1093667e-05 -235.47884 0 Loop time of 0.127796 on 1 procs for 420 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.47882286 -235.478836376 -235.478836376 Force two-norm initial, final = 0.0229537 6.88184e-07 Force max component initial, final = 0.020428 5.42242e-07 Final line search alpha, max atom move = 1 5.42242e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095131 | 0.095131 | 0.095131 | 0.0 | 74.44 Neigh | 0.0063763 | 0.0063763 | 0.0063763 | 0.0 | 4.99 Comm | 0.0062244 | 0.0062244 | 0.0062244 | 0.0 | 4.87 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.06 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.27 Other | | 0.01964 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5819 Ave neighs/atom = 50.1638 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55806 -235.47936 -235.47936 -3.0120595 2.8113569 -2.831978 -9.0155573 -235.47936 0 55900 -235.47937 -235.47937 -0.14870686 -0.32090629 0.0064021394 -0.13161643 -235.47937 0 56000 -235.47937 -235.47937 -0.027115808 -0.049413001 -0.0035569565 -0.028377467 -235.47937 0 56100 -235.47937 -235.47937 -0.018331775 -0.03789438 0.0044004105 -0.021501356 -235.47937 0 56200 -235.47937 -235.47937 -0.0039559868 -0.0065675188 -0.0024662935 -0.0028341482 -235.47937 0 56300 -235.47937 -235.47937 -9.5357494e-05 -0.00028417624 0.00042539406 -0.0004272903 -235.47937 0 56361 -235.47937 -235.47937 8.0069852e-05 0.00014828248 0.00047154419 -0.00037961712 -235.47937 0 Loop time of 0.151716 on 1 procs for 555 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 = -235.479363139 -235.479374985 -235.479374985 Force two-norm initial, final = 0.0218921 1.36172e-06 Force max component initial, final = 0.0193065 1.00979e-06 Final line search alpha, max atom move = 1 1.00979e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11348 | 0.11348 | 0.11348 | 0.0 | 74.80 Neigh | 0.0069776 | 0.0069776 | 0.0069776 | 0.0 | 4.60 Comm | 0.0074716 | 0.0074716 | 0.0074716 | 0.0 | 4.92 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.05 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.28 Other | | 0.02328 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5803 ave 5803 max 5803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5803 Ave neighs/atom = 50.0259 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56361 -235.47982 -235.47982 -2.749527 2.8351232 -3.1287834 -7.9549206 -235.47982 0 56400 -235.47983 -235.47983 -1.2157445 -1.1499802 -1.158258 -1.3389952 -235.47983 0 56500 -235.47983 -235.47983 0.063459414 0.040544877 0.033005097 0.11682827 -235.47983 0 56600 -235.47983 -235.47983 0.020749467 0.047001494 0.0098836961 0.0053632106 -235.47983 0 56700 -235.47983 -235.47983 0.084737588 0.10582945 0.12173917 0.026644144 -235.47983 0 56800 -235.47983 -235.47983 0.00010913865 0.00063049979 -0.00014476042 -0.00015832343 -235.47983 0 56900 -235.47983 -235.47983 1.2929366e-05 -2.5768708e-05 9.0323034e-05 -2.5766229e-05 -235.47983 0 57000 -235.47983 -235.47983 2.9160073e-06 5.445012e-06 2.0907601e-07 3.093934e-06 -235.47983 0 57057 -235.47983 -235.47983 -9.7531236e-06 -7.1759459e-06 -1.1671668e-05 -1.0411757e-05 -235.47983 0 Loop time of 0.231771 on 1 procs for 696 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 = -235.479818332 -235.479827396 -235.479827396 Force two-norm initial, final = 0.0199339 3.69159e-08 Force max component initial, final = 0.0170351 2.49942e-08 Final line search alpha, max atom move = 1 2.49942e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1734 | 0.1734 | 0.1734 | 0.0 | 74.82 Neigh | 0.0083315 | 0.0083315 | 0.0083315 | 0.0 | 3.59 Comm | 0.011466 | 0.011466 | 0.011466 | 0.0 | 4.95 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.06 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.28 Other | | 0.03778 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5803 ave 5803 max 5803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5803 Ave neighs/atom = 50.0259 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57057 -235.48017 -235.48017 -2.2337022 3.0444073 -3.4443762 -6.3011377 -235.48017 0 57100 -235.48017 -235.48017 0.86467738 0.44344288 1.2906536 0.85993569 -235.48017 0 57200 -235.48017 -235.48017 -0.047812249 -0.11382059 0.0085046185 -0.038120779 -235.48017 0 57235 -235.48017 -235.48017 -0.00050064445 0.0023729802 -0.0043349307 0.0004600171 -235.48017 0 Loop time of 0.056205 on 1 procs for 178 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 = -235.480168644 -235.480174286 -235.480174286 Force two-norm initial, final = 0.0171637 1.61461e-05 Force max component initial, final = 0.0134935 9.28301e-06 Final line search alpha, max atom move = 1 9.28301e-06 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042798 | 0.042798 | 0.042798 | 0.0 | 76.15 Neigh | 0.0015082 | 0.0015082 | 0.0015082 | 0.0 | 2.68 Comm | 0.0026877 | 0.0026877 | 0.0026877 | 0.0 | 4.78 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.06 Modify | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.27 Other | | 0.009022 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5803 ave 5803 max 5803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5803 Ave neighs/atom = 50.0259 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 : 57235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57235 -235.48039 -235.48039 -1.451636 3.4380252 -3.7543204 -4.0386128 -235.48039 0 57300 -235.48039 -235.48039 -0.036309156 -0.0082939947 -0.094988759 -0.0056447145 -235.48039 0 57342 -235.48039 -235.48039 -0.010049648 -0.011077859 -0.0054083214 -0.013662763 -235.48039 0 Loop time of 0.0428388 on 1 procs for 107 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.480389197 -235.480391603 -235.480391603 Force two-norm initial, final = 0.0141392 5.79191e-05 Force max component initial, final = 0.00864836 2.92581e-05 Final line search alpha, max atom move = 1 2.92581e-05 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030967 | 0.030967 | 0.030967 | 0.0 | 72.29 Neigh | 0.0026355 | 0.0026355 | 0.0026355 | 0.0 | 6.15 Comm | 0.0021386 | 0.0021386 | 0.0021386 | 0.0 | 4.99 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Modify | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.27 Other | | 0.006961 | | | 16.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5803 ave 5803 max 5803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5803 Ave neighs/atom = 50.0259 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 : 57342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57342 -235.48045 -235.48045 -0.4407204 3.9275847 -4.0668795 -1.1828664 -235.48045 0 57400 -235.48045 -235.48045 0.0039682417 0.00082083593 -0.003684086 0.014767975 -235.48045 0 57500 -235.48045 -235.48045 0.0032099219 0.0092526315 0.0098776913 -0.0095005571 -235.48045 0 57569 -235.48045 -235.48045 -0.0021727496 -0.0072700792 0.005607752 -0.0048559217 -235.48045 0 Loop time of 0.071425 on 1 procs for 227 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.480452544 -235.480453009 -235.480453009 Force two-norm initial, final = 0.0123911 2.82557e-05 Force max component initial, final = 0.00870885 1.55676e-05 Final line search alpha, max atom move = 1 1.55676e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055689 | 0.055689 | 0.055689 | 0.0 | 77.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034199 | 0.0034199 | 0.0034199 | 0.0 | 4.79 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.05 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.28 Other | | 0.01208 | | | 16.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5804 ave 5804 max 5804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5804 Ave neighs/atom = 50.0345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57569 -235.48037 -235.48037 0.59849432 -3.9032802 4.0710705 1.6276927 -235.48037 0 57600 -235.48037 -235.48037 0.11025779 0.37074256 -0.1602754 0.12030622 -235.48037 0 57700 -235.48037 -235.48037 -8.7558534e-06 1.4943801e-05 3.8356971e-05 -7.9568332e-05 -235.48037 0 57800 -235.48037 -235.48037 7.4043184e-07 1.0212934e-06 -4.7920366e-05 4.9120368e-05 -235.48037 0 57869 -235.48037 -235.48037 1.8337481e-07 3.6692609e-07 3.0456822e-06 -2.8624839e-06 -235.48037 0 Loop time of 0.134818 on 1 procs for 300 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.480367581 -235.480368208 -235.480368208 Force two-norm initial, final = 0.0126108 1.03431e-08 Force max component initial, final = 0.00871782 6.52186e-09 Final line search alpha, max atom move = 1 6.52186e-09 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11428 | 0.11428 | 0.11428 | 0.0 | 84.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044961 | 0.0044961 | 0.0044961 | 0.0 | 3.33 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.04 Modify | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.21 Other | | 0.01571 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5804 ave 5804 max 5804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5804 Ave neighs/atom = 50.0345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57869 -235.48013 -235.48013 1.5776462 -3.4863425 3.7846076 4.4346735 -235.48013 0 57900 -235.48013 -235.48013 0.6387712 0.80683181 0.47936675 0.63011504 -235.48013 0 57972 -235.48013 -235.48013 -0.02256302 -0.019621699 -0.032187679 -0.015879682 -235.48013 0 Loop time of 0.026757 on 1 procs for 103 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.480128328 -235.480131173 -235.480131173 Force two-norm initial, final = 0.0148086 9.04856e-05 Force max component initial, final = 0.00949646 6.89259e-05 Final line search alpha, max atom move = 1 6.89259e-05 Iterations, force evaluations = 103 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020588 | 0.020588 | 0.020588 | 0.0 | 76.94 Neigh | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 2.61 Comm | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 4.75 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.06 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.26 Other | | 0.004117 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5804 ave 5804 max 5804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5804 Ave neighs/atom = 50.0345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57972 -235.47976 -235.47976 2.33226 -3.1737669 3.480541 6.690006 -235.47976 0 58000 -235.47977 -235.47977 -0.24735999 -0.022183993 0.041519517 -0.7614155 -235.47977 0 58100 -235.47977 -235.47977 0.012608707 -0.014455181 0.054103865 -0.0018225635 -235.47977 0 58200 -235.47977 -235.47977 0.00062162351 0.0018589469 0.00079087937 -0.00078495578 -235.47977 0 58275 -235.47977 -235.47977 -0.00018075403 -0.00017004979 -0.00024531161 -0.0001269007 -235.47977 0 Loop time of 0.101723 on 1 procs for 303 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479761928 -235.479768141 -235.479768141 Force two-norm initial, final = 0.0180225 8.12237e-07 Force max component initial, final = 0.0143261 5.25313e-07 Final line search alpha, max atom move = 1 5.25313e-07 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078484 | 0.078484 | 0.078484 | 0.0 | 77.15 Neigh | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.84 Comm | 0.004915 | 0.004915 | 0.004915 | 0.0 | 4.83 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.05 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.31 Other | | 0.0171 | | | 16.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5804 ave 5804 max 5804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5804 Ave neighs/atom = 50.0345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58275 -235.47929 -235.47929 2.865357 -2.9837583 3.2095633 8.3702659 -235.47929 0 58300 -235.4793 -235.4793 -1.2838295 -2.8250632 -2.018945 0.99251964 -235.4793 0 58400 -235.4793 -235.4793 0.0041294469 0.014290689 -0.00028075968 -0.0016215887 -235.4793 0 58500 -235.4793 -235.4793 0.005681793 -0.00016788948 -0.0024313006 0.019644569 -235.4793 0 58600 -235.4793 -235.4793 0.00025803641 0.0010821932 -0.00082679218 0.00051870823 -235.4793 0 58659 -235.4793 -235.4793 -2.2589769e-06 8.0670967e-06 -2.5592716e-05 1.0748689e-05 -235.4793 0 Loop time of 0.131204 on 1 procs for 384 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.479292918 -235.479302632 -235.479302632 Force two-norm initial, final = 0.0209213 2.23437e-07 Force max component initial, final = 0.0179244 5.48053e-08 Final line search alpha, max atom move = 0.5 2.74027e-08 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098989 | 0.098989 | 0.098989 | 0.0 | 75.45 Neigh | 0.0035291 | 0.0035291 | 0.0035291 | 0.0 | 2.69 Comm | 0.0063882 | 0.0063882 | 0.0063882 | 0.0 | 4.87 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.05 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.29 Other | | 0.02185 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5804 ave 5804 max 5804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5804 Ave neighs/atom = 50.0345 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58659 -235.47874 -235.47874 3.1230272 -2.9805115 2.910119 9.439474 -235.47874 0 58700 -235.47875 -235.47875 -0.064999909 0.10473679 -0.15366408 -0.14607243 -235.47875 0 58800 -235.47875 -235.47875 -0.019433529 0.0045367158 -0.025829806 -0.037007496 -235.47875 0 58900 -235.47875 -235.47875 -0.027287558 -0.0058521862 -0.029708189 -0.046302299 -235.47875 0 59000 -235.47875 -235.47875 -0.03202685 -0.010559683 -0.049016672 -0.036504194 -235.47875 0 59100 -235.47875 -235.47875 0.0061958248 0.0021937609 0.01044651 0.0059472036 -235.47875 0 59108 -235.47875 -235.47875 0.0013368583 0.0013941926 0.0011311599 0.0014852223 -235.47875 0 Loop time of 0.139574 on 1 procs for 449 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 = -235.478740671 -235.478753143 -235.478753143 Force two-norm initial, final = 0.0229167 5.37476e-06 Force max component initial, final = 0.0202142 3.18042e-06 Final line search alpha, max atom move = 1 3.18042e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10709 | 0.10709 | 0.10709 | 0.0 | 76.73 Neigh | 0.0026188 | 0.0026188 | 0.0026188 | 0.0 | 1.88 Comm | 0.0066645 | 0.0066645 | 0.0066645 | 0.0 | 4.77 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.06 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.29 Other | | 0.02271 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5820 ave 5820 max 5820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5820 Ave neighs/atom = 50.1724 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 : 59108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59108 -235.47812 -235.47812 3.1516025 -3.1555682 2.6350842 9.9752916 -235.47812 0 59200 -235.47813 -235.47813 -0.0053735473 -0.009911774 0.015798084 -0.022006952 -235.47813 0 59300 -235.47813 -235.47813 -0.001981814 -0.0021013637 0.0014944719 -0.0053385504 -235.47813 0 59338 -235.47813 -235.47813 -0.0004076974 -0.0014176666 0.00065833519 -0.00046376076 -235.47813 0 Loop time of 0.079092 on 1 procs for 230 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478117507 -235.478131604 -235.478131604 Force two-norm initial, final = 0.0240086 3.59403e-06 Force max component initial, final = 0.0213618 3.03603e-06 Final line search alpha, max atom move = 1 3.03603e-06 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056525 | 0.056525 | 0.056525 | 0.0 | 71.47 Neigh | 0.0062575 | 0.0062575 | 0.0062575 | 0.0 | 7.91 Comm | 0.0040901 | 0.0040901 | 0.0040901 | 0.0 | 5.17 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.04 Modify | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.26 Other | | 0.01198 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5820 ave 5820 max 5820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5820 Ave neighs/atom = 50.1724 Neighbor list builds = 32 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59338 -235.47743 -235.47743 3.0732571 -3.4176347 2.4929317 10.144474 -235.47743 0 59400 -235.47744 -235.47744 -0.28102097 -0.40626574 -0.22492135 -0.21187581 -235.47744 0 59500 -235.47744 -235.47744 0.021505322 0.043303288 0.011513164 0.0096995133 -235.47744 0 59600 -235.47744 -235.47744 0.03141002 0.011057207 0.036845068 0.046327785 -235.47744 0 59665 -235.47744 -235.47744 -0.0095052674 -0.013934161 -0.0057394693 -0.0088421723 -235.47744 0 Loop time of 0.0980361 on 1 procs for 327 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 = -235.47742842 -235.477443059 -235.477443059 Force two-norm initial, final = 0.0244754 5.28183e-05 Force max component initial, final = 0.0217244 2.98413e-05 Final line search alpha, max atom move = 1 2.98413e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071873 | 0.071873 | 0.071873 | 0.0 | 73.31 Neigh | 0.0064156 | 0.0064156 | 0.0064156 | 0.0 | 6.54 Comm | 0.0049088 | 0.0049088 | 0.0049088 | 0.0 | 5.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.04 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.26 Other | | 0.01454 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59665 -235.47667 -235.47667 2.4970397 -4.1753619 2.0621567 9.6043244 -235.47667 0 59700 -235.47668 -235.47668 0.31444632 0.3892904 0.32015009 0.23389847 -235.47668 0 59800 -235.47669 -235.47669 -0.078960131 -0.011644821 -0.15260377 -0.072631796 -235.47669 0 59900 -235.47669 -235.47669 -0.030186701 -0.039344337 -0.038305603 -0.012910162 -235.47669 0 59975 -235.47669 -235.47669 0.020584966 0.028944363 0.029596903 0.0032136334 -235.47669 0 Loop time of 0.119394 on 1 procs for 310 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 = -235.476671684 -235.476685535 -235.476685535 Force two-norm initial, final = 0.0238018 9.05164e-05 Force max component initial, final = 0.0205679 6.33831e-05 Final line search alpha, max atom move = 1 6.33831e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085048 | 0.085048 | 0.085048 | 0.0 | 71.23 Neigh | 0.00916 | 0.00916 | 0.00916 | 0.0 | 7.67 Comm | 0.0060484 | 0.0060484 | 0.0060484 | 0.0 | 5.07 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.06 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.26 Other | | 0.01876 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 34 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59975 -235.47584 -235.47584 1.7117388 -5.1401703 1.6010961 8.6742907 -235.47584 0 60000 -235.47585 -235.47585 -2.7261143 -3.5068369 -3.477024 -1.194482 -235.47585 0 60100 -235.47585 -235.47585 0.0052248059 0.00266479 0.013552661 -0.00054303373 -235.47585 0 60200 -235.47585 -235.47585 0.011868355 0.033721403 0.0029968746 -0.0011132139 -235.47585 0 60224 -235.47585 -235.47585 0.0020692623 0.0031977525 0.0022839823 0.00072605213 -235.47585 0 Loop time of 0.08867 on 1 procs for 249 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 = -235.475838899 -235.475850951 -235.475850951 Force two-norm initial, final = 0.0227732 2.08737e-05 Force max component initial, final = 0.0185763 6.84842e-06 Final line search alpha, max atom move = 1 6.84842e-06 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064399 | 0.064399 | 0.064399 | 0.0 | 72.63 Neigh | 0.005594 | 0.005594 | 0.005594 | 0.0 | 6.31 Comm | 0.0044167 | 0.0044167 | 0.0044167 | 0.0 | 4.98 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.06 Modify | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.27 Other | | 0.01397 | | | 15.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60224 -235.47492 -235.47492 0.7307426 -6.3489559 1.0700522 7.4711314 -235.47492 0 60300 -235.47493 -235.47493 -0.0064591506 -0.017403566 -0.014700164 0.012726278 -235.47493 0 60381 -235.47493 -235.47493 0.0083064675 0.015963967 0.004093322 0.0048621132 -235.47493 0 Loop time of 0.05599 on 1 procs for 157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.474917237 -235.474927241 -235.474927241 Force two-norm initial, final = 0.0219488 3.83297e-05 Force max component initial, final = 0.0159998 3.41892e-05 Final line search alpha, max atom move = 1 3.41892e-05 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03881 | 0.03881 | 0.03881 | 0.0 | 69.32 Neigh | 0.005796 | 0.005796 | 0.005796 | 0.0 | 10.35 Comm | 0.0028698 | 0.0028698 | 0.0028698 | 0.0 | 5.13 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Modify | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.26 Other | | 0.00835 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 32 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60381 -235.47389 -235.47389 -0.32779873 -7.6570683 0.57073647 6.1029356 -235.47389 0 60400 -235.4739 -235.4739 -0.43230669 -0.076092944 -0.52068377 -0.70014335 -235.4739 0 60500 -235.4739 -235.4739 0.054023675 0.11416374 0.015087553 0.032819735 -235.4739 0 60600 -235.4739 -235.4739 0.042220674 -0.0018643789 0.088041484 0.040484918 -235.4739 0 60700 -235.4739 -235.4739 0.037490097 0.028152215 0.086857258 -0.0025391822 -235.4739 0 60800 -235.4739 -235.4739 -7.1805509e-05 -0.00053647756 -8.0156778e-05 0.00040121781 -235.4739 0 60802 -235.4739 -235.4739 0.0017555898 0.0027492777 0.00162933 0.00088816166 -235.4739 0 Loop time of 0.126712 on 1 procs for 421 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473891569 -235.473899667 -235.473899667 Force two-norm initial, final = 0.0217117 7.35276e-06 Force max component initial, final = 0.0163981 5.88801e-06 Final line search alpha, max atom move = 1 5.88801e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097263 | 0.097263 | 0.097263 | 0.0 | 76.76 Neigh | 0.0020633 | 0.0020633 | 0.0020633 | 0.0 | 1.63 Comm | 0.0061338 | 0.0061338 | 0.0061338 | 0.0 | 4.84 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.07 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.28 Other | | 0.02081 | | | 16.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60802 -235.47275 -235.47275 -1.4692807 -9.0968098 0.07203339 4.6169342 -235.47275 0 60867 -235.47275 -235.47275 0.024690358 0.028171396 0.032616672 0.013283007 -235.47275 0 Loop time of 0.020128 on 1 procs for 65 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 = -235.472745568 -235.472751925 -235.472751925 Force two-norm initial, final = 0.0224038 0.000115555 Force max component initial, final = 0.0194813 6.98492e-05 Final line search alpha, max atom move = 1 6.98492e-05 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013233 | 0.013233 | 0.013233 | 0.0 | 65.75 Neigh | 0.0031593 | 0.0031593 | 0.0031593 | 0.0 | 15.70 Comm | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.17 Other | | 0.002631 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 60867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60867 -235.47146 -235.47146 -2.6177918 -10.569928 -0.38231282 3.0988656 -235.47146 0 60900 -235.47147 -235.47147 -0.042811107 0.0032369131 -0.11475652 -0.016913716 -235.47147 0 61000 -235.47147 -235.47147 -0.0001815214 0.00090738675 -0.00031764966 -0.0011343013 -235.47147 0 61100 -235.47147 -235.47147 -3.8709833e-07 -4.5536751e-07 -8.4665043e-07 1.4072294e-07 -235.47147 0 61189 -235.47147 -235.47147 1.954345e-09 4.5810074e-09 1.3800589e-08 -1.2518561e-08 -235.47147 0 Loop time of 0.113543 on 1 procs for 322 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471462072 -235.471467145 -235.471467145 Force two-norm initial, final = 0.024016 5.16463e-11 Force max component initial, final = 0.022636 2.95539e-11 Final line search alpha, max atom move = 1 2.95539e-11 Iterations, force evaluations = 322 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086701 | 0.086701 | 0.086701 | 0.0 | 76.36 Neigh | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 1.55 Comm | 0.0054867 | 0.0054867 | 0.0054867 | 0.0 | 4.83 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.07 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.29 Other | | 0.01919 | | | 16.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 61189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61189 -235.47002 -235.47002 -3.8451783 -12.151622 -0.90259442 1.5186817 -235.47002 0 61200 -235.47003 -235.47003 -0.24465554 -0.1874013 -0.30347363 -0.24309168 -235.47003 0 61281 -235.47003 -235.47003 -1.7405317e-07 -2.8183244e-06 5.6733568e-08 2.2394313e-06 -235.47003 0 Loop time of 0.032063 on 1 procs for 92 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 = -235.47002444 -235.470028325 -235.470028325 Force two-norm initial, final = 0.0265781 2.27594e-07 Force max component initial, final = 0.0260231 3.69483e-08 Final line search alpha, max atom move = 0.5 1.84742e-08 Iterations, force evaluations = 92 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024032 | 0.024032 | 0.024032 | 0.0 | 74.95 Neigh | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 3.10 Comm | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 4.92 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.27 Other | | 0.005355 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 61281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61281 -235.46842 -235.46842 -5.0400364 -13.723552 -1.3781178 -0.018439716 -235.46842 0 61300 -235.46842 -235.46842 0.13319662 0.42173047 0.025731745 -0.047872369 -235.46842 0 61400 -235.46842 -235.46842 0.0021163466 0.0034983894 0.0011929131 0.0016577374 -235.46842 0 61500 -235.46842 -235.46842 0.00068497232 0.0013664975 0.0014689208 -0.00078050138 -235.46842 0 61553 -235.46842 -235.46842 -0.00098108364 0.0010961771 -0.0015323256 -0.0025071024 -235.46842 0 Loop time of 0.0832758 on 1 procs for 272 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.46841594 -235.468419077 -235.468419077 Force two-norm initial, final = 0.0297239 6.93218e-06 Force max component initial, final = 0.0293891 5.36878e-06 Final line search alpha, max atom move = 1 5.36878e-06 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063398 | 0.063398 | 0.063398 | 0.0 | 76.13 Neigh | 0.0021362 | 0.0021362 | 0.0021362 | 0.0 | 2.57 Comm | 0.0040483 | 0.0040483 | 0.0040483 | 0.0 | 4.86 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.05 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.35 Other | | 0.01336 | | | 16.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 61553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61553 -235.46662 -235.46662 -6.2168701 -15.293605 -1.8475288 -1.5094763 -235.46662 0 61600 -235.46662 -235.46662 0.0072833675 0.013223836 0.042557936 -0.03393167 -235.46662 0 61700 -235.46662 -235.46662 0.010308325 0.037089182 -0.007988933 0.0018247276 -235.46662 0 61800 -235.46662 -235.46662 0.055050423 0.071180309 0.033249017 0.060721944 -235.46662 0 61900 -235.46662 -235.46662 0.0022740519 0.00089173549 0.0019417889 0.0039886313 -235.46662 0 61976 -235.46662 -235.46662 -6.2107463e-05 -0.00010334842 -8.1807258e-05 -1.1667152e-06 -235.46662 0 Loop time of 0.135776 on 1 procs for 423 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 = -235.466621198 -235.466623887 -235.466623887 Force two-norm initial, final = 0.0332686 6.28348e-07 Force max component initial, final = 0.032751 2.21331e-07 Final line search alpha, max atom move = 0.5 1.10666e-07 Iterations, force evaluations = 423 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10414 | 0.10414 | 0.10414 | 0.0 | 76.70 Neigh | 0.0016632 | 0.0016632 | 0.0016632 | 0.0 | 1.22 Comm | 0.0067658 | 0.0067658 | 0.0067658 | 0.0 | 4.98 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.05 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.29 Other | | 0.02275 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61976 -235.46463 -235.46463 -7.3588858 -16.84296 -2.3079382 -2.9257596 -235.46463 0 62000 -235.46463 -235.46463 0.027482617 0.058695388 0.027667915 -0.0039154531 -235.46463 0 62100 -235.46463 -235.46463 -0.020988004 -0.02974588 -0.011446076 -0.021772056 -235.46463 0 62127 -235.46463 -235.46463 0.0013677558 0.0024497264 7.0962331e-05 0.0015825788 -235.46463 0 Loop time of 0.0463731 on 1 procs for 151 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.464625944 -235.464628438 -235.464628438 Force two-norm initial, final = 0.0370195 7.22476e-06 Force max component initial, final = 0.0360684 5.24628e-06 Final line search alpha, max atom move = 1 5.24628e-06 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035603 | 0.035603 | 0.035603 | 0.0 | 76.77 Neigh | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 1.59 Comm | 0.0022421 | 0.0022421 | 0.0022421 | 0.0 | 4.83 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.07 Modify | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.32 Other | | 0.007611 | | | 16.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 62127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62127 -235.46242 -235.46242 -8.4563032 -18.34659 -2.7650076 -4.2573119 -235.46242 0 62200 -235.46242 -235.46242 -0.0047047123 -0.0461066 0.022557944 0.0094345196 -235.46242 0 62300 -235.46242 -235.46242 -0.0025063991 -0.012616745 0.011481186 -0.0063836379 -235.46242 0 62400 -235.46242 -235.46242 -0.0060979585 -0.018953533 0.0084490493 -0.007789392 -235.46242 0 62500 -235.46242 -235.46242 -0.00091073745 -0.0034253571 0.0006499734 4.3171322e-05 -235.46242 0 62600 -235.46242 -235.46242 3.8752343e-06 -1.0994618e-05 1.2485382e-05 1.0134939e-05 -235.46242 0 62635 -235.46242 -235.46242 2.6972388e-06 1.9211476e-05 -9.1398188e-06 -1.9799411e-06 -235.46242 0 Loop time of 0.167003 on 1 procs for 508 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462417357 -235.462419858 -235.462419858 Force two-norm initial, final = 0.0408162 5.02483e-08 Force max component initial, final = 0.0392876 4.11423e-08 Final line search alpha, max atom move = 1 4.11423e-08 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12952 | 0.12952 | 0.12952 | 0.0 | 77.56 Neigh | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.22 Comm | 0.0080767 | 0.0080767 | 0.0080767 | 0.0 | 4.84 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.05 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.28 Other | | 0.02848 | | | 17.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 62635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62635 -235.45998 -235.45998 -9.4977967 -19.792334 -3.2167519 -5.4843037 -235.45998 0 62700 -235.45999 -235.45999 -0.065404748 -0.085376236 -0.045348293 -0.065489716 -235.45999 0 62800 -235.45999 -235.45999 -0.079466879 -0.053049227 -0.011510377 -0.17384103 -235.45999 0 62900 -235.45999 -235.45999 -0.034173867 -0.072219543 -0.011519972 -0.018782086 -235.45999 0 63000 -235.45999 -235.45999 -0.0028230626 -0.004333775 -0.0034592432 -0.0006761697 -235.45999 0 63100 -235.45999 -235.45999 0.00015869507 8.7229336e-05 0.00014868891 0.00024016697 -235.45999 0 63200 -235.45999 -235.45999 1.9254839e-07 7.4258312e-07 2.3731286e-06 -2.5380665e-06 -235.45999 0 63300 -235.45999 -235.45999 -1.9235223e-07 -1.8818405e-07 -2.7188176e-07 -1.1699087e-07 -235.45999 0 63356 -235.45999 -235.45999 5.0065741e-08 4.6465814e-08 4.7403243e-08 5.6328167e-08 -235.45999 0 Loop time of 0.242521 on 1 procs for 721 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 = -235.459984257 -235.459986911 -235.459986911 Force two-norm initial, final = 0.0445528 1.97988e-10 Force max component initial, final = 0.0423827 1.20614e-10 Final line search alpha, max atom move = 1 1.20614e-10 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18824 | 0.18824 | 0.18824 | 0.0 | 77.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011814 | 0.011814 | 0.011814 | 0.0 | 4.87 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.05 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.27 Other | | 0.04169 | | | 17.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63356 -235.45732 -235.45732 -10.470258 -21.155367 -3.6640872 -6.5913198 -235.45732 0 63400 -235.45732 -235.45732 0.04568116 0.039041786 0.13884271 -0.040841017 -235.45732 0 63500 -235.45732 -235.45732 0.028426102 0.016958157 0.050833132 0.017487016 -235.45732 0 63600 -235.45732 -235.45732 0.019026422 -0.0034332863 0.053053347 0.0074592069 -235.45732 0 63700 -235.45732 -235.45732 0.014934624 0.0027442388 0.032807973 0.0092516586 -235.45732 0 63800 -235.45732 -235.45732 1.7297641e-05 1.5168955e-05 1.7808994e-05 1.8914973e-05 -235.45732 0 63818 -235.45732 -235.45732 3.4600391e-06 2.7999926e-06 3.0454047e-06 4.53472e-06 -235.45732 0 Loop time of 0.150365 on 1 procs for 462 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 = -235.457317263 -235.457320172 -235.457320172 Force two-norm initial, final = 0.0481214 1.33742e-08 Force max component initial, final = 0.0453004 9.70988e-09 Final line search alpha, max atom move = 1 9.70988e-09 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11661 | 0.11661 | 0.11661 | 0.0 | 77.55 Neigh | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.37 Comm | 0.0072732 | 0.0072732 | 0.0072732 | 0.0 | 4.84 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.06 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.27 Other | | 0.02544 | | | 16.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 63818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63818 -235.45441 -235.45441 -11.365908 -22.419199 -4.1086516 -7.5698722 -235.45441 0 63900 -235.45441 -235.45441 0.55431974 0.49877288 0.71118006 0.4530063 -235.45441 0 64000 -235.45441 -235.45441 -0.024312654 -0.00033141627 -0.010469591 -0.062136954 -235.45441 0 64100 -235.45441 -235.45441 -0.035368815 -0.028029007 -0.033533011 -0.044544427 -235.45441 0 64200 -235.45441 -235.45441 0.0034592511 0.0066311721 0.00038102629 0.0033655548 -235.45441 0 64300 -235.45441 -235.45441 -6.9474809e-06 0.0008439074 8.7402417e-06 -0.00087349008 -235.45441 0 64400 -235.45441 -235.45441 -9.6751773e-06 -8.2726924e-05 0.00012563142 -7.1930027e-05 -235.45441 0 64500 -235.45441 -235.45441 1.6663892e-06 -4.3434424e-05 3.5668147e-05 1.2765444e-05 -235.45441 0 64600 -235.45441 -235.45441 3.9696389e-07 3.155409e-07 4.6127093e-07 4.1407983e-07 -235.45441 0 64612 -235.45441 -235.45441 9.5965038e-09 6.6729614e-09 1.5359003e-08 6.7575467e-09 -235.45441 0 Loop time of 0.243574 on 1 procs for 794 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.45440897 -235.454412188 -235.454412188 Force two-norm initial, final = 0.0514515 8.70015e-11 Force max component initial, final = 0.0480055 3.28851e-11 Final line search alpha, max atom move = 1 3.28851e-11 Iterations, force evaluations = 794 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18983 | 0.18983 | 0.18983 | 0.0 | 77.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011682 | 0.011682 | 0.011682 | 0.0 | 4.80 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.06 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.28 Other | | 0.04123 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64612 -235.45125 -235.45125 -12.173126 -23.565393 -4.5491982 -8.4047863 -235.45125 0 64700 -235.45126 -235.45126 0.038588116 0.033987716 0.026473152 0.055303479 -235.45126 0 64800 -235.45126 -235.45126 -5.9922878e-05 -0.00041880361 0.00064309794 -0.00040406297 -235.45126 0 64900 -235.45126 -235.45126 -2.5767703e-07 1.8965382e-06 -7.04893e-07 -1.9646763e-06 -235.45126 0 65000 -235.45126 -235.45126 5.1072621e-09 -2.0177746e-08 1.0858282e-07 -7.3083286e-08 -235.45126 0 65009 -235.45126 -235.45126 3.2170352e-07 2.7160182e-07 3.3436404e-07 3.5914469e-07 -235.45126 0 Loop time of 0.125365 on 1 procs for 397 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.451254103 -235.451257646 -235.451257646 Force two-norm initial, final = 0.0544743 1.20169e-09 Force max component initial, final = 0.0504585 7.68971e-10 Final line search alpha, max atom move = 1 7.68971e-10 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097286 | 0.097286 | 0.097286 | 0.0 | 77.60 Neigh | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.49 Comm | 0.006026 | 0.006026 | 0.006026 | 0.0 | 4.81 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.05 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.30 Other | | 0.02099 | | | 16.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 65009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65009 -235.44785 -235.44785 -12.883809 -24.577527 -4.9857233 -9.0881769 -235.44785 0 65100 -235.44785 -235.44785 0.074795351 0.087556484 0.1765518 -0.039722232 -235.44785 0 65200 -235.44785 -235.44785 0.057797382 0.088999618 -0.01718649 0.10157902 -235.44785 0 65300 -235.44785 -235.44785 0.10575221 0.086460274 -0.052133623 0.28292998 -235.44785 0 65400 -235.44785 -235.44785 0.0019085457 0.041168692 -0.063015776 0.027572721 -235.44785 0 65500 -235.44785 -235.44785 4.2222147e-05 3.9843493e-05 3.3717261e-05 5.3105686e-05 -235.44785 0 65600 -235.44785 -235.44785 1.2384313e-09 1.3979152e-08 3.1629825e-09 -1.3426841e-08 -235.44785 0 65612 -235.44785 -235.44785 8.0466022e-09 -1.2188883e-10 5.1786517e-09 1.9083044e-08 -235.44785 0 Loop time of 0.193572 on 1 procs for 603 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.447849656 -235.447853507 -235.447853507 Force two-norm initial, final = 0.0571378 5.36843e-11 Force max component initial, final = 0.0526243 4.08579e-11 Final line search alpha, max atom move = 1 4.08579e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15082 | 0.15082 | 0.15082 | 0.0 | 77.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092254 | 0.0092254 | 0.0092254 | 0.0 | 4.77 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.05 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.29 Other | | 0.03286 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65612 -235.4442 -235.4442 -13.490502 -25.43777 -5.419308 -9.6144272 -235.4442 0 65700 -235.4442 -235.4442 0.054320177 -0.002550161 -0.14515659 0.31066728 -235.4442 0 65789 -235.4442 -235.4442 -0.00014649602 -0.00029247615 -0.00026224432 0.00011523242 -235.4442 0 Loop time of 0.052613 on 1 procs for 177 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.444195027 -235.444199143 -235.444199143 Force two-norm initial, final = 0.0593952 2.93826e-06 Force max component initial, final = 0.0544647 6.37198e-07 Final line search alpha, max atom move = 1 6.37198e-07 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041289 | 0.041289 | 0.041289 | 0.0 | 78.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024538 | 0.0024538 | 0.0024538 | 0.0 | 4.66 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.04 Modify | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.28 Other | | 0.008702 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65789 -235.44029 -235.44029 -13.983339 -26.129049 -5.8483849 -9.9725826 -235.44029 0 65800 -235.4403 -235.4403 -3.4034442 -3.4270441 -3.4583985 -3.3248901 -235.4403 0 65900 -235.4403 -235.4403 0.032360613 0.033347324 0.013925664 0.049808851 -235.4403 0 66000 -235.4403 -235.4403 0.014386694 0.018444497 0.010264659 0.014450927 -235.4403 0 66047 -235.4403 -235.4403 -0.011500276 -0.016122901 -0.0096740858 -0.0087038428 -235.4403 0 Loop time of 0.0964422 on 1 procs for 258 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 = -235.44029218 -235.440296498 -235.440296498 Force two-norm initial, final = 0.0612009 5.21281e-05 Force max component initial, final = 0.0559431 3.45223e-05 Final line search alpha, max atom move = 1 3.45223e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075313 | 0.075313 | 0.075313 | 0.0 | 78.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044994 | 0.0044994 | 0.0044994 | 0.0 | 4.67 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.05 Modify | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.29 Other | | 0.01631 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66047 -235.43615 -235.43615 -14.364304 -26.649447 -6.2802761 -10.163189 -235.43615 0 66100 -235.43615 -235.43615 -0.15253626 -0.31425303 0.24231992 -0.38567566 -235.43615 0 66200 -235.43615 -235.43615 -0.324757 0.032686757 -0.50480816 -0.50214958 -235.43615 0 66300 -235.43615 -235.43615 -0.056361806 -0.10465349 -0.028562585 -0.035869349 -235.43615 0 66400 -235.43615 -235.43615 0.2709187 0.23302069 0.16987053 0.40986488 -235.43615 0 66440 -235.43615 -235.43615 -0.0013017992 -0.0021224643 -0.0015498206 -0.00023311258 -235.43615 0 Loop time of 0.125454 on 1 procs for 393 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 = -235.436145776 -235.436150215 -235.436150215 Force two-norm initial, final = 0.0625546 6.9329e-06 Force max component initial, final = 0.0570555 4.54448e-06 Final line search alpha, max atom move = 1 4.54448e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097492 | 0.097492 | 0.097492 | 0.0 | 77.71 Neigh | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.29 Comm | 0.0060468 | 0.0060468 | 0.0060468 | 0.0 | 4.82 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.06 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.27 Other | | 0.02113 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 66440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66440 -235.43176 -235.43176 -14.592973 -26.936004 -6.6885914 -10.154324 -235.43176 0 66500 -235.43177 -235.43177 0.053537127 0.13235593 -0.12575229 0.15400774 -235.43177 0 66600 -235.43177 -235.43177 -0.012312254 -0.019745887 0.00073969028 -0.017930564 -235.43177 0 66700 -235.43177 -235.43177 -0.011528833 -0.0096147102 -0.020381015 -0.004590774 -235.43177 0 66713 -235.43177 -235.43177 0.0049399108 0.0095069796 0.0022134375 0.0030993153 -235.43177 0 Loop time of 0.0910051 on 1 procs for 273 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.431763281 -235.431767802 -235.431767802 Force two-norm initial, final = 0.0633007 2.227e-05 Force max component initial, final = 0.0576673 2.03551e-05 Final line search alpha, max atom move = 1 2.03551e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070744 | 0.070744 | 0.070744 | 0.0 | 77.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044124 | 0.0044124 | 0.0044124 | 0.0 | 4.85 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.05 Modify | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.27 Other | | 0.01555 | | | 17.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66713 -235.42716 -235.42716 -14.686704 -27.003869 -7.0930097 -9.9632329 -235.42716 0 66800 -235.42716 -235.42716 0.43205861 0.68790164 0.11197175 0.49630245 -235.42716 0 66900 -235.42716 -235.42716 0.027621683 0.031032511 0.01060265 0.041229886 -235.42716 0 67000 -235.42716 -235.42716 0.014168788 0.045457068 0.0046473248 -0.0075980283 -235.42716 0 67100 -235.42716 -235.42716 -0.01498594 -0.014443325 -0.016360194 -0.0141543 -235.42716 0 67200 -235.42716 -235.42716 2.2834158e-05 5.8095087e-05 4.5977234e-05 -3.5569847e-05 -235.42716 0 67236 -235.42716 -235.42716 0.00024446474 0.00020264647 0.00028550264 0.00024524511 -235.42716 0 Loop time of 0.159616 on 1 procs for 523 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.427155257 -235.427159788 -235.427159788 Force two-norm initial, final = 0.0634977 9.38287e-07 Force max component initial, final = 0.0578107 6.1116e-07 Final line search alpha, max atom move = 1 6.1116e-07 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12451 | 0.12451 | 0.12451 | 0.0 | 78.00 Neigh | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.48 Comm | 0.0075846 | 0.0075846 | 0.0075846 | 0.0 | 4.75 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.06 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.28 Other | | 0.02622 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 67236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67236 -235.42234 -235.42234 -14.644254 -26.856445 -7.4917494 -9.5845671 -235.42234 0 67300 -235.42234 -235.42234 0.4609269 0.48837726 0.82187097 0.072532465 -235.42234 0 67400 -235.42234 -235.42234 0.0080988856 0.017629091 0.0096599486 -0.0029923826 -235.42234 0 67500 -235.42234 -235.42234 0.022209573 0.043607623 0.0061505089 0.016870589 -235.42234 0 67600 -235.42234 -235.42234 0.0011338801 0.00073077371 0.00078820399 0.0018826626 -235.42234 0 67700 -235.42234 -235.42234 1.6245734e-06 1.1777233e-06 2.1160205e-06 1.5799763e-06 -235.42234 0 67796 -235.42234 -235.42234 2.378356e-08 2.6076319e-08 2.0084324e-08 2.5190038e-08 -235.42234 0 Loop time of 0.171987 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.422335387 -235.422339872 -235.422339872 Force two-norm initial, final = 0.0631574 9.17713e-11 Force max component initial, final = 0.0574933 5.58274e-11 Final line search alpha, max atom move = 1 5.58274e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13323 | 0.13323 | 0.13323 | 0.0 | 77.46 Neigh | 0.0013812 | 0.0013812 | 0.0013812 | 0.0 | 0.80 Comm | 0.0083373 | 0.0083373 | 0.0083373 | 0.0 | 4.85 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.05 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.26 Other | | 0.02851 | | | 16.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67796 -235.41732 -235.41732 -14.443751 -26.449317 -7.875326 -9.0066097 -235.41732 0 67800 -235.41732 -235.41732 -0.094157696 0.56738098 -0.67710342 -0.17275065 -235.41732 0 67900 -235.41733 -235.41733 -0.042310149 -0.013456215 -0.023403836 -0.090070396 -235.41733 0 68000 -235.41733 -235.41733 -0.12031262 -0.15911995 -0.064936507 -0.13688139 -235.41733 0 68100 -235.41733 -235.41733 -0.033519867 0.025404477 -0.03609363 -0.089870449 -235.41733 0 68200 -235.41733 -235.41733 -0.034002888 -0.032495913 -0.056845079 -0.012667673 -235.41733 0 68300 -235.41733 -235.41733 -0.0029678594 -0.0048324262 -0.0031003793 -0.00097077282 -235.41733 0 68400 -235.41733 -235.41733 -0.00038676492 -0.00028505865 -0.00048022403 -0.00039501209 -235.41733 0 68500 -235.41733 -235.41733 4.3819582e-07 3.5875089e-05 6.956851e-05 -0.00010412901 -235.41733 0 68524 -235.41733 -235.41733 2.1641439e-09 3.8765347e-09 -1.1425623e-09 3.7584594e-09 -235.41733 0 Loop time of 0.253072 on 1 procs for 728 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.417320641 -235.417325085 -235.417325085 Force two-norm initial, final = 0.0621957 3.60888e-10 Force max component initial, final = 0.05662 1.80167e-10 Final line search alpha, max atom move = 0.5 9.00836e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19441 | 0.19441 | 0.19441 | 0.0 | 76.82 Neigh | 0.0022922 | 0.0022922 | 0.0022922 | 0.0 | 0.91 Comm | 0.012173 | 0.012173 | 0.012173 | 0.0 | 4.81 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.06 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.30 Other | | 0.0433 | | | 17.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 68524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68524 -235.41213 -235.41213 -14.082692 -25.777095 -8.2419249 -8.2290556 -235.41213 0 68600 -235.41214 -235.41214 0.41302126 0.26726509 -0.10077335 1.0725721 -235.41214 0 68700 -235.41214 -235.41214 0.038057347 0.01395682 0.083380729 0.016834492 -235.41214 0 68800 -235.41214 -235.41214 0.022790493 0.022893977 0.045291846 0.00018565709 -235.41214 0 68900 -235.41214 -235.41214 -0.0079678489 -0.03717813 -0.0011351188 0.014409702 -235.41214 0 69000 -235.41214 -235.41214 1.4779136e-06 -7.126959e-05 7.0075301e-05 5.62803e-06 -235.41214 0 69085 -235.41214 -235.41214 1.9567927e-07 1.8565172e-07 2.8363436e-07 1.1775173e-07 -235.41214 0 Loop time of 0.164195 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.412131505 -235.41213595 -235.41213595 Force two-norm initial, final = 0.0606221 1.03561e-09 Force max component initial, final = 0.0551793 6.07113e-10 Final line search alpha, max atom move = 1 6.07113e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12683 | 0.12683 | 0.12683 | 0.0 | 77.24 Neigh | 0.0022635 | 0.0022635 | 0.0022635 | 0.0 | 1.38 Comm | 0.0079219 | 0.0079219 | 0.0079219 | 0.0 | 4.82 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.06 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.27 Other | | 0.02664 | | | 16.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 69085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69085 -235.40679 -235.40679 -13.555738 -24.826833 -8.588651 -7.2517303 -235.40679 0 69100 -235.4068 -235.4068 1.8577091 3.1192286 2.3716707 0.082227916 -235.4068 0 69200 -235.4068 -235.4068 0.18459267 0.33535146 0.035834983 0.18259158 -235.4068 0 69300 -235.4068 -235.4068 0.019025884 -0.017806323 0.060522102 0.014361872 -235.4068 0 69400 -235.4068 -235.4068 0.0027328426 0.0068597429 0.00089059393 0.00044819093 -235.4068 0 69456 -235.4068 -235.4068 1.8431893e-06 -8.8082545e-06 7.3716199e-06 6.9662025e-06 -235.4068 0 Loop time of 0.128027 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.406792108 -235.406796662 -235.406796662 Force two-norm initial, final = 0.0584397 3.16438e-07 Force max component initial, final = 0.0531435 5.93724e-08 Final line search alpha, max atom move = 0.5 2.96862e-08 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096496 | 0.096496 | 0.096496 | 0.0 | 75.37 Neigh | 0.0037391 | 0.0037391 | 0.0037391 | 0.0 | 2.92 Comm | 0.0062809 | 0.0062809 | 0.0062809 | 0.0 | 4.91 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.06 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.28 Other | | 0.02108 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69456 -235.40133 -235.40133 -12.857691 -23.587958 -8.9108674 -6.0742483 -235.40133 0 69500 -235.40134 -235.40134 -0.013835006 0.041400725 -0.024235561 -0.058670181 -235.40134 0 69600 -235.40134 -235.40134 0.00751582 0.0090897821 0.018478703 -0.0050210246 -235.40134 0 69700 -235.40134 -235.40134 0.00075269582 0.00041060626 0.00031125057 0.0015362306 -235.40134 0 69710 -235.40134 -235.40134 0.00063856922 0.00088528776 0.00078085122 0.00024956869 -235.40134 0 Loop time of 0.087373 on 1 procs for 254 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.401330391 -235.401335243 -235.401335243 Force two-norm initial, final = 0.0556681 4.40776e-06 Force max component initial, final = 0.0504901 1.89507e-06 Final line search alpha, max atom move = 1 1.89507e-06 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067389 | 0.067389 | 0.067389 | 0.0 | 77.13 Neigh | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 1.07 Comm | 0.0043054 | 0.0043054 | 0.0043054 | 0.0 | 4.93 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.06 Modify | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.26 Other | | 0.01447 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 69710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69710 -235.39578 -235.39578 -11.63619 -21.708575 -8.8508584 -4.349137 -235.39578 0 69800 -235.39578 -235.39578 -0.048444217 0.0075094398 -0.10613151 -0.046710585 -235.39578 0 69900 -235.39578 -235.39578 -0.0297119 -0.018745408 -0.021397181 -0.048993113 -235.39578 0 70000 -235.39578 -235.39578 -0.0042461492 -0.0077203651 -0.0032847239 -0.0017333586 -235.39578 0 70100 -235.39578 -235.39578 -3.4839827e-06 -0.00011107786 9.4186844e-05 6.4390656e-06 -235.39578 0 70109 -235.39578 -235.39578 1.8031588e-06 -1.8054487e-05 1.6647608e-05 6.8163558e-06 -235.39578 0 Loop time of 0.120625 on 1 procs for 399 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 = -235.395778328 -235.395783713 -235.395783713 Force two-norm initial, final = 0.051266 1.73147e-07 Force max component initial, final = 0.046466 5.5533e-08 Final line search alpha, max atom move = 1 5.5533e-08 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093508 | 0.093508 | 0.093508 | 0.0 | 77.52 Neigh | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.96 Comm | 0.0056984 | 0.0056984 | 0.0056984 | 0.0 | 4.72 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.05 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.33 Other | | 0.0198 | | | 16.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 70109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70109 -235.39017 -235.39017 -9.4215689 -18.723613 -7.9275118 -1.6135818 -235.39017 0 70200 -235.39018 -235.39018 -0.0058415584 0.0097803 0.016347373 -0.043652348 -235.39018 0 70300 -235.39018 -235.39018 0.00010023125 0.00021274888 0.00016638438 -7.8439509e-05 -235.39018 0 70306 -235.39018 -235.39018 0.0002901237 0.0010497202 2.1954223e-05 -0.00020130327 -235.39018 0 Loop time of 0.055814 on 1 procs for 197 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 = -235.39017296 -235.390179237 -235.390179237 Force two-norm initial, final = 0.0440326 2.4731e-06 Force max component initial, final = 0.0400758 2.2469e-06 Final line search alpha, max atom move = 1 2.2469e-06 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042068 | 0.042068 | 0.042068 | 0.0 | 75.37 Neigh | 0.0020435 | 0.0020435 | 0.0020435 | 0.0 | 3.66 Comm | 0.0027368 | 0.0027368 | 0.0027368 | 0.0 | 4.90 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.06 Modify | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.30 Other | | 0.008763 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 70306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70306 -235.38456 -235.38456 -8.1134377 -16.492136 -8.0704602 0.22228308 -235.38456 0 70371 -235.38456 -235.38456 0.0012727117 -0.0074843552 0.0082399764 0.0030625138 -235.38456 0 Loop time of 0.028089 on 1 procs for 65 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.384555265 -235.384563189 -235.384563189 Force two-norm initial, final = 0.0398694 3.24166e-05 Force max component initial, final = 0.0352989 1.76362e-05 Final line search alpha, max atom move = 1 1.76362e-05 Iterations, force evaluations = 65 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014725 | 0.014725 | 0.014725 | 0.0 | 52.42 Neigh | 0.0085542 | 0.0085542 | 0.0085542 | 0.0 | 30.45 Comm | 0.0017092 | 0.0017092 | 0.0017092 | 0.0 | 6.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.16 Other | | 0.003056 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 42 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70371 -235.37897 -235.37897 -6.6333911 -13.971143 -8.1603101 2.2312799 -235.37897 0 70400 -235.37898 -235.37898 -3.2017134 -2.5993355 -2.9758544 -4.0299505 -235.37898 0 70476 -235.37898 -235.37898 3.320937e-05 5.8789668e-05 3.0814006e-05 1.0024435e-05 -235.37898 0 Loop time of 0.0375211 on 1 procs for 105 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.37897047 -235.378980751 -235.378980751 Force two-norm initial, final = 0.0358027 2.61202e-07 Force max component initial, final = 0.0299026 1.2583e-07 Final line search alpha, max atom move = 0.5 6.29151e-08 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023293 | 0.023293 | 0.023293 | 0.0 | 62.08 Neigh | 0.0073667 | 0.0073667 | 0.0073667 | 0.0 | 19.63 Comm | 0.0020623 | 0.0020623 | 0.0020623 | 0.0 | 5.50 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Modify | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.22 Other | | 0.004701 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70476 -235.37347 -235.37347 -4.9922263 -11.147835 -8.2136219 4.3847781 -235.37347 0 70500 -235.37348 -235.37348 0.56581923 0.39999545 0.50500599 0.79245625 -235.37348 0 70600 -235.37348 -235.37348 0.051975556 0.015342606 0.057869899 0.082714163 -235.37348 0 70700 -235.37348 -235.37348 0.004069372 0.0070702953 -0.0033610704 0.0084988911 -235.37348 0 70800 -235.37348 -235.37348 0.017543223 0.025510616 0.016368361 0.010750691 -235.37348 0 70809 -235.37348 -235.37348 -0.018421123 -0.012006139 -0.013098386 -0.030158844 -235.37348 0 Loop time of 0.0963521 on 1 procs for 333 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 = -235.373467864 -235.373481486 -235.373481486 Force two-norm initial, final = 0.0323238 7.78642e-05 Force max component initial, final = 0.0238595 6.4545e-05 Final line search alpha, max atom move = 1 6.4545e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071465 | 0.071465 | 0.071465 | 0.0 | 74.17 Neigh | 0.0053666 | 0.0053666 | 0.0053666 | 0.0 | 5.57 Comm | 0.0048392 | 0.0048392 | 0.0048392 | 0.0 | 5.02 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.07 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.31 Other | | 0.01432 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70809 -235.3681 -235.3681 -3.2190587 -8.0795532 -8.2108909 6.6332679 -235.3681 0 70900 -235.36812 -235.36812 -0.057968664 -0.061178867 0.015250396 -0.12797752 -235.36812 0 71000 -235.36812 -235.36812 1.7343141e-05 4.7741839e-05 5.7270252e-05 -5.2982668e-05 -235.36812 0 71100 -235.36812 -235.36812 -1.0184412e-07 6.3194766e-07 2.3320893e-06 -3.2695693e-06 -235.36812 0 71160 -235.36812 -235.36812 -1.0338316e-09 -9.5098218e-09 9.099022e-09 -2.6906951e-09 -235.36812 0 Loop time of 0.123171 on 1 procs for 351 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.36810126 -235.368119239 -235.368119239 Force two-norm initial, final = 0.0301557 3.56158e-11 Force max component initial, final = 0.0175734 2.03532e-11 Final line search alpha, max atom move = 1 2.03532e-11 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084214 | 0.084214 | 0.084214 | 0.0 | 68.37 Neigh | 0.014211 | 0.014211 | 0.014211 | 0.0 | 11.54 Comm | 0.0064728 | 0.0064728 | 0.0064728 | 0.0 | 5.26 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.04 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.25 Other | | 0.01792 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 60 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71160 -235.36293 -235.36293 -1.2825834 -4.7606101 -8.1112946 9.0241545 -235.36293 0 71200 -235.36294 -235.36294 2.4106651 4.0927593 2.9164617 0.22277436 -235.36294 0 71300 -235.36295 -235.36295 -1.7218719 -0.79523519 -1.4165274 -2.9538532 -235.36295 0 71400 -235.36295 -235.36295 0.24448187 0.27201314 0.19361036 0.26782212 -235.36295 0 71500 -235.36295 -235.36295 0.039221624 0.066595746 0.013931434 0.037137693 -235.36295 0 71600 -235.36295 -235.36295 0.00050800023 0.002405203 -0.00066914319 -0.00021205916 -235.36295 0 71645 -235.36295 -235.36295 0.00076382129 0.0027408262 0.0008115546 -0.001260917 -235.36295 0 Loop time of 0.184415 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.362928121 -235.362951769 -235.362951769 Force two-norm initial, final = 0.0300562 7.15233e-06 Force max component initial, final = 0.0193139 5.86589e-06 Final line search alpha, max atom move = 1 5.86589e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10481 | 0.10481 | 0.10481 | 0.0 | 56.83 Neigh | 0.046588 | 0.046588 | 0.046588 | 0.0 | 25.26 Comm | 0.010739 | 0.010739 | 0.010739 | 0.0 | 5.82 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.05 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.22 Other | | 0.02177 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 238 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71645 -235.35801 -235.35801 0.75398066 -1.2539309 -7.9182893 11.434162 -235.35801 0 71700 -235.35804 -235.35804 -0.20651877 0.24684526 -1.048586 0.18218442 -235.35804 0 71800 -235.35804 -235.35804 0.0029493728 0.050266816 -0.033324457 -0.0080942402 -235.35804 0 71900 -235.35804 -235.35804 0.010870649 0.015515157 0.0041823532 0.012914437 -235.35804 0 72000 -235.35804 -235.35804 0.020279172 -0.022202972 0.037298773 0.045741715 -235.35804 0 72064 -235.35804 -235.35804 0.0011040974 0.00091068876 0.000857336 0.0015442674 -235.35804 0 Loop time of 0.13001 on 1 procs for 419 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 = -235.358009697 -235.35804028 -235.35804028 Force two-norm initial, final = 0.0323413 4.92264e-06 Force max component initial, final = 0.024472 3.30498e-06 Final line search alpha, max atom move = 1 3.30498e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09987 | 0.09987 | 0.09987 | 0.0 | 76.82 Neigh | 0.0025549 | 0.0025549 | 0.0025549 | 0.0 | 1.97 Comm | 0.0061872 | 0.0061872 | 0.0061872 | 0.0 | 4.76 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.05 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.28 Other | | 0.02097 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 72064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72064 -235.35341 -235.35341 2.80947 2.3160591 -7.6643514 13.776702 -235.35341 0 72100 -235.35345 -235.35345 -0.3390081 -0.28899876 -0.23451316 -0.49351239 -235.35345 0 72200 -235.35345 -235.35345 -0.026196792 -0.048324861 0.0019663896 -0.032231906 -235.35345 0 72300 -235.35345 -235.35345 4.6804927e-06 -2.6835213e-05 2.5705985e-05 1.5170706e-05 -235.35345 0 72400 -235.35345 -235.35345 7.0259346e-07 7.7860807e-07 8.6938154e-07 4.5979077e-07 -235.35345 0 72426 -235.35345 -235.35345 2.4823614e-08 2.2150708e-08 3.2946955e-08 1.9373178e-08 -235.35345 0 Loop time of 0.127009 on 1 procs for 362 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 = -235.353407566 -235.35344657 -235.35344657 Force two-norm initial, final = 0.0366708 1.96548e-10 Force max component initial, final = 0.0294858 7.05243e-11 Final line search alpha, max atom move = 0.5 3.52622e-11 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09286 | 0.09286 | 0.09286 | 0.0 | 73.11 Neigh | 0.0075023 | 0.0075023 | 0.0075023 | 0.0 | 5.91 Comm | 0.006269 | 0.006269 | 0.006269 | 0.0 | 4.94 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.06 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.27 Other | | 0.01996 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5843 Ave neighs/atom = 50.3707 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72426 -235.34919 -235.34919 3.8818114 4.9347598 -8.4975221 15.208197 -235.34919 0 72500 -235.34924 -235.34924 0.099248375 0.07279518 0.14497045 0.079979491 -235.34924 0 72600 -235.34924 -235.34924 0.10441608 0.06970623 0.076395826 0.16714617 -235.34924 0 72659 -235.34924 -235.34924 -0.0032252349 -0.010912195 -0.00049157766 0.001728068 -235.34924 0 Loop time of 0.069309 on 1 procs for 233 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 = -235.34919205 -235.34923766 -235.34923766 Force two-norm initial, final = 0.0412073 2.40467e-05 Force max component initial, final = 0.0325501 2.33536e-05 Final line search alpha, max atom move = 1 2.33536e-05 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051125 | 0.051125 | 0.051125 | 0.0 | 73.76 Neigh | 0.0042939 | 0.0042939 | 0.0042939 | 0.0 | 6.20 Comm | 0.0034115 | 0.0034115 | 0.0034115 | 0.0 | 4.92 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.05 Modify | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.27 Other | | 0.01026 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5843 Ave neighs/atom = 50.3707 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72659 -235.34544 -235.34544 3.7446934 6.3582825 -10.651021 15.526819 -235.34544 0 72700 -235.34549 -235.34549 0.23389348 0.016855312 0.17365379 0.51117135 -235.34549 0 72800 -235.34549 -235.34549 -0.34246517 -0.070717804 -0.53652268 -0.42015503 -235.34549 0 72900 -235.34549 -235.34549 -0.028104762 -0.050766293 -0.025402548 -0.0081454442 -235.34549 0 73000 -235.34549 -235.34549 -0.035110482 -0.062959895 -0.019954158 -0.022417394 -235.34549 0 73100 -235.34549 -235.34549 0.023815434 0.026087489 0.033025212 0.0123336 -235.34549 0 73200 -235.34549 -235.34549 0.028239881 0.017437234 0.048166622 0.019115786 -235.34549 0 73300 -235.34549 -235.34549 0.036260943 0.016146533 0.053227081 0.039409217 -235.34549 0 73400 -235.34549 -235.34549 -0.020753044 -0.016981587 -0.022893384 -0.022384162 -235.34549 0 73480 -235.34549 -235.34549 -0.00010886652 -0.00020933171 -0.00011882066 1.5528079e-06 -235.34549 0 Loop time of 0.245725 on 1 procs for 821 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.34543872 -235.345486549 -235.345486549 Force two-norm initial, final = 0.0446821 1.6851e-06 Force max component initial, final = 0.0332327 4.48001e-07 Final line search alpha, max atom move = 1 4.48001e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.188 | 0.188 | 0.188 | 0.0 | 76.51 Neigh | 0.0060935 | 0.0060935 | 0.0060935 | 0.0 | 2.48 Comm | 0.011835 | 0.011835 | 0.011835 | 0.0 | 4.82 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.05 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.28 Other | | 0.03898 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5843 Ave neighs/atom = 50.3707 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73480 -235.34222 -235.34222 5.626321 9.6913471 -10.164272 17.351888 -235.34222 0 73500 -235.34226 -235.34226 2.2113571 2.1254609 2.4788509 2.0297594 -235.34226 0 73600 -235.34227 -235.34227 -0.16016026 -0.19825473 -0.18023323 -0.10199284 -235.34227 0 73700 -235.34227 -235.34227 -0.001852762 -0.0032660314 -0.0022891308 -3.1238512e-06 -235.34227 0 73800 -235.34227 -235.34227 -0.0019714105 -0.002805405 -0.0011682636 -0.001940563 -235.34227 0 73837 -235.34227 -235.34227 2.9664733e-05 -1.1647987e-05 4.9754253e-05 5.0887933e-05 -235.34227 0 Loop time of 0.123591 on 1 procs for 357 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 = -235.34221507 -235.34226742 -235.34226742 Force two-norm initial, final = 0.0497412 4.76991e-07 Force max component initial, final = 0.0371399 1.08916e-07 Final line search alpha, max atom move = 1 1.08916e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087013 | 0.087013 | 0.087013 | 0.0 | 70.40 Neigh | 0.01138 | 0.01138 | 0.01138 | 0.0 | 9.21 Comm | 0.0064778 | 0.0064778 | 0.0064778 | 0.0 | 5.24 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.05 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.25 Other | | 0.01834 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5843 Ave neighs/atom = 50.3707 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73837 -235.33956 -235.33956 8.3110539 13.584528 -8.1855537 19.534187 -235.33956 0 73900 -235.3396 -235.3396 -2.0811398 0.11574345 -1.2270436 -5.1321192 -235.3396 0 74000 -235.33961 -235.33961 2.5786806 1.3874735 2.0746353 4.2739328 -235.33961 0 74100 -235.33962 -235.33962 -0.095729091 -0.16891385 -0.097934079 -0.020339338 -235.33962 0 74200 -235.33962 -235.33962 -0.078725254 -0.099099465 -0.051260334 -0.085815962 -235.33962 0 74300 -235.33962 -235.33962 -6.4337502e-05 -2.0309632e-05 -5.9689843e-05 -0.00011301303 -235.33962 0 74400 -235.33962 -235.33962 1.3632311e-06 4.8269096e-06 -9.6818144e-07 2.309652e-07 -235.33962 0 74500 -235.33962 -235.33962 8.6629097e-07 1.025162e-06 7.037469e-07 8.6996404e-07 -235.33962 0 74551 -235.33962 -235.33962 1.4827652e-09 -1.3865215e-09 2.4361138e-09 3.3987033e-09 -235.33962 0 Loop time of 0.303426 on 1 procs for 714 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 = -235.33955953 -235.339618897 -235.339618897 Force two-norm initial, final = 0.0556828 1.85098e-11 Force max component initial, final = 0.0418121 7.27461e-12 Final line search alpha, max atom move = 1 7.27461e-12 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1779 | 0.1779 | 0.1779 | 0.0 | 58.63 Neigh | 0.069451 | 0.069451 | 0.069451 | 0.0 | 22.89 Comm | 0.01742 | 0.01742 | 0.01742 | 0.0 | 5.74 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.04 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.20 Other | | 0.03791 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5843 Ave neighs/atom = 50.3707 Neighbor list builds = 334 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74551 -235.33751 -235.33751 9.0157477 14.596354 -6.5926364 19.043526 -235.33751 0 74600 -235.33756 -235.33756 -0.34868148 -0.0018822013 -0.6452293 -0.39893293 -235.33756 0 74700 -235.33756 -235.33756 0.46189538 0.27462507 0.34814441 0.76291667 -235.33756 0 74800 -235.33756 -235.33756 0.022584334 0.050040405 0.028149058 -0.01043646 -235.33756 0 74900 -235.33756 -235.33756 0.038083043 0.030993985 0.013207737 0.070047407 -235.33756 0 75000 -235.33756 -235.33756 -0.013901428 -0.015967777 -0.011763433 -0.013973074 -235.33756 0 75100 -235.33756 -235.33756 -0.001062318 -0.0065222226 0.0083203182 -0.0049850496 -235.33756 0 75200 -235.33756 -235.33756 -0.00028355611 0.0046750225 -0.008643765 0.0031180742 -235.33756 0 75226 -235.33756 -235.33756 0.00041575522 0.0039131553 0.0049784022 -0.0076442918 -235.33756 0 Loop time of 0.224716 on 1 procs for 675 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.337506878 -235.337562045 -235.337562045 Force two-norm initial, final = 0.0548341 2.30144e-05 Force max component initial, final = 0.0407635 1.63627e-05 Final line search alpha, max atom move = 1 1.63627e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16944 | 0.16944 | 0.16944 | 0.0 | 75.40 Neigh | 0.0074015 | 0.0074015 | 0.0074015 | 0.0 | 3.29 Comm | 0.010899 | 0.010899 | 0.010899 | 0.0 | 4.85 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.06 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.29 Other | | 0.0362 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5843 Ave neighs/atom = 50.3707 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75226 -235.33607 -235.33607 7.5050402 12.087732 -4.7914147 15.218803 -235.33607 0 75300 -235.3361 -235.3361 1.0389832 1.2965364 1.0603828 0.76003028 -235.3361 0 75400 -235.33611 -235.33611 0.83230543 0.67485024 0.63639162 1.1856744 -235.33611 0 75500 -235.33611 -235.33611 -6.4994752e-05 -5.5511992e-05 -6.0456117e-05 -7.9016148e-05 -235.33611 0 75522 -235.33611 -235.33611 -0.00017874819 -0.000150021 -0.00021520222 -0.00017102134 -235.33611 0 Loop time of 0.109521 on 1 procs for 296 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.336068853 -235.336105483 -235.336105483 Force two-norm initial, final = 0.044037 6.70773e-07 Force max component initial, final = 0.0325779 4.6075e-07 Final line search alpha, max atom move = 1 4.6075e-07 Iterations, force evaluations = 296 591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072742 | 0.072742 | 0.072742 | 0.0 | 66.42 Neigh | 0.015269 | 0.015269 | 0.015269 | 0.0 | 13.94 Comm | 0.0058811 | 0.0058811 | 0.0058811 | 0.0 | 5.37 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.06 Modify | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.23 Other | | 0.01532 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5843 Ave neighs/atom = 50.3707 Neighbor list builds = 68 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75522 -235.33524 -235.33524 4.7421276 7.6237599 -2.8829437 9.4855667 -235.33524 0 75600 -235.33525 -235.33525 0.096431261 0.06377141 0.094769626 0.13075275 -235.33525 0 75700 -235.33525 -235.33525 0.02251867 -0.0005825312 0.0070920679 0.061046474 -235.33525 0 75800 -235.33525 -235.33525 0.016067862 0.0018541289 0.012037206 0.034312251 -235.33525 0 75900 -235.33525 -235.33525 -0.01127748 -0.010337658 -0.014945978 -0.0085488027 -235.33525 0 76000 -235.33525 -235.33525 -2.8090471e-07 1.040324e-06 -2.1958743e-07 -1.6634507e-06 -235.33525 0 76021 -235.33525 -235.33525 3.9764149e-07 6.1380933e-08 -2.7661382e-07 1.4081574e-06 -235.33525 0 Loop time of 0.147455 on 1 procs for 499 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335236812 -235.335251628 -235.335251628 Force two-norm initial, final = 0.0274962 3.10973e-09 Force max component initial, final = 0.0203059 3.01445e-09 Final line search alpha, max atom move = 1 3.01445e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11324 | 0.11324 | 0.11324 | 0.0 | 76.80 Neigh | 0.003257 | 0.003257 | 0.003257 | 0.0 | 2.21 Comm | 0.0070829 | 0.0070829 | 0.0070829 | 0.0 | 4.80 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.06 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.25 Other | | 0.02341 | | | 15.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5843 Ave neighs/atom = 50.3707 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76021 -235.33499 -235.33499 1.4876741 2.3921838 -0.87971369 2.9505522 -235.33499 0 76100 -235.335 -235.335 -0.091772424 0.0064486298 -0.22006747 -0.061698428 -235.335 0 76200 -235.335 -235.335 0.00021150824 0.00024238578 0.00036896279 2.3176133e-05 -235.335 0 76208 -235.335 -235.335 0.0010597702 0.00067352686 0.001314816 0.0011909677 -235.335 0 Loop time of 0.057837 on 1 procs for 187 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334994086 -235.334995537 -235.334995537 Force two-norm initial, final = 0.00856903 4.06836e-06 Force max component initial, final = 0.00631647 2.81483e-06 Final line search alpha, max atom move = 1 2.81483e-06 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043777 | 0.043777 | 0.043777 | 0.0 | 75.69 Neigh | 0.002007 | 0.002007 | 0.002007 | 0.0 | 3.47 Comm | 0.002754 | 0.002754 | 0.002754 | 0.0 | 4.76 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.06 Modify | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.27 Other | | 0.009112 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 76208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76208 -235.33533 -235.33533 -1.9898916 -3.2046455 1.1650749 -3.9301043 -235.33533 0 76300 -235.33533 -235.33533 -0.18340369 -0.27497724 -0.39089247 0.11565864 -235.33533 0 76400 -235.33533 -235.33533 -0.03526947 0.00069322246 -0.085497038 -0.021004596 -235.33533 0 76500 -235.33533 -235.33533 -0.064657439 -0.14734028 0.018862863 -0.065494902 -235.33533 0 76600 -235.33533 -235.33533 0.00048463624 0.0059520011 -0.0072488621 0.0027507697 -235.33533 0 76700 -235.33533 -235.33533 4.4735379e-05 0.00013131672 -0.00023650955 0.00023939896 -235.33533 0 76800 -235.33533 -235.33533 2.0442476e-05 1.6497181e-05 1.814684e-05 2.6683409e-05 -235.33533 0 76900 -235.33533 -235.33533 2.1884545e-08 5.5598484e-08 5.3179127e-07 -5.2173612e-07 -235.33533 0 77000 -235.33533 -235.33533 -1.4766957e-08 -3.6518496e-08 7.8037618e-08 -8.5819992e-08 -235.33533 0 77009 -235.33533 -235.33533 -8.147507e-09 -3.3394952e-08 -5.0515229e-09 1.4003954e-08 -235.33533 0 Loop time of 0.239612 on 1 procs for 801 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 = -235.335330825 -235.335333358 -235.335333358 Force two-norm initial, final = 0.0114334 8.26281e-11 Force max component initial, final = 0.00841355 7.14933e-11 Final line search alpha, max atom move = 1 7.14933e-11 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18546 | 0.18546 | 0.18546 | 0.0 | 77.40 Neigh | 0.003134 | 0.003134 | 0.003134 | 0.0 | 1.31 Comm | 0.011351 | 0.011351 | 0.011351 | 0.0 | 4.74 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.05 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.28 Other | | 0.03885 | | | 16.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 77009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77009 -235.33625 -235.33625 -5.5733188 -8.9823614 3.1885929 -10.926188 -235.33625 0 77100 -235.33627 -235.33627 -0.33739098 0.31843875 -0.54656254 -0.78404915 -235.33627 0 77200 -235.33627 -235.33627 -0.013587623 -0.018820069 -0.00081779671 -0.021125004 -235.33627 0 77300 -235.33627 -235.33627 -0.0036772573 -0.0097953033 0.001394684 -0.0026311525 -235.33627 0 77400 -235.33627 -235.33627 -0.0067389335 -0.006517479 -0.0054671275 -0.0082321941 -235.33627 0 77452 -235.33627 -235.33627 -0.00029057551 -9.1165787e-05 -0.00047561181 -0.00030494892 -235.33627 0 Loop time of 0.141675 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 = -235.336251212 -235.336269687 -235.336269687 Force two-norm initial, final = 0.0318523 1.23212e-06 Force max component initial, final = 0.0233905 1.01805e-06 Final line search alpha, max atom move = 1 1.01805e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10215 | 0.10215 | 0.10215 | 0.0 | 72.10 Neigh | 0.010297 | 0.010297 | 0.010297 | 0.0 | 7.27 Comm | 0.0071611 | 0.0071611 | 0.0071611 | 0.0 | 5.05 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.05 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.24 Other | | 0.02166 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77452 -235.33777 -235.33777 -8.5859201 -13.890431 5.1354466 -17.002776 -235.33777 0 77500 -235.33781 -235.33781 -4.025068 0.25912725 -2.9085327 -9.4257986 -235.33781 0 77600 -235.33781 -235.33781 -2.3396925 -1.5330195 -2.6579985 -2.8280594 -235.33781 0 77700 -235.33781 -235.33781 -0.0010570204 -0.0015564712 -0.0008903294 -0.00072426066 -235.33781 0 77800 -235.33781 -235.33781 -0.00037028368 -0.00053367741 -0.00033205571 -0.00024511791 -235.33781 0 77878 -235.33781 -235.33781 3.5634196e-08 5.3175753e-08 3.1532023e-08 2.2194811e-08 -235.33781 0 Loop time of 0.145197 on 1 procs for 426 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 = -235.337766528 -235.337808872 -235.337808872 Force two-norm initial, final = 0.0495568 1.88333e-10 Force max component initial, final = 0.036398 1.13844e-10 Final line search alpha, max atom move = 1 1.13844e-10 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10062 | 0.10062 | 0.10062 | 0.0 | 69.30 Neigh | 0.015416 | 0.015416 | 0.015416 | 0.0 | 10.62 Comm | 0.0074513 | 0.0074513 | 0.0074513 | 0.0 | 5.13 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.05 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.24 Other | | 0.02128 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 80 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77878 -235.33989 -235.33989 -9.3616887 -15.301484 6.9747785 -19.75836 -235.33989 0 77900 -235.3399 -235.3399 -1.3687994 -5.8502184 -3.8742532 5.6180734 -235.3399 0 78000 -235.33993 -235.33993 2.1363563 3.697971 2.825922 -0.11482405 -235.33993 0 78100 -235.33994 -235.33994 -2.1658494 -1.2820812 -1.7792368 -3.4362303 -235.33994 0 78200 -235.33995 -235.33995 -0.51519855 -0.33619504 -0.88362837 -0.32577223 -235.33995 0 78300 -235.33995 -235.33995 0.022922023 0.003503512 0.021117566 0.044144992 -235.33995 0 78320 -235.33995 -235.33995 0.016097293 0.013695344 0.019596317 0.01500022 -235.33995 0 Loop time of 0.257039 on 1 procs for 442 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.339889099 -235.339947283 -235.339947283 Force two-norm initial, final = 0.0571699 6.13696e-05 Force max component initial, final = 0.0422952 4.19395e-05 Final line search alpha, max atom move = 1 4.19395e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11919 | 0.11919 | 0.11919 | 0.0 | 46.37 Neigh | 0.094608 | 0.094608 | 0.094608 | 0.0 | 36.81 Comm | 0.016375 | 0.016375 | 0.016375 | 0.0 | 6.37 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.04 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.17 Other | | 0.02634 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 436 Dangerous builds = 388 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78320 -235.34262 -235.34262 -7.9186962 -13.184048 8.6630567 -19.235097 -235.34262 0 78400 -235.34265 -235.34265 2.6106585 4.3992408 3.3608565 0.07187823 -235.34265 0 78500 -235.34266 -235.34266 -2.6504106 -1.8987035 -2.3278964 -3.724632 -235.34266 0 78600 -235.34267 -235.34267 0.21832231 0.38269738 0.19771818 0.074551369 -235.34267 0 78700 -235.34267 -235.34267 0.029005333 0.055277562 0.052750819 -0.021012383 -235.34267 0 78800 -235.34267 -235.34267 0.0041583722 0.0024512587 0.0030449928 0.0069788651 -235.34267 0 78900 -235.34267 -235.34267 0.015587575 0.0095055293 0.0030861513 0.034171045 -235.34267 0 79000 -235.34267 -235.34267 0.0038753262 0.006161028 0.0039611931 0.0015037575 -235.34267 0 79047 -235.34267 -235.34267 -0.00036106327 -0.0015140396 7.7893985e-05 0.00035295583 -235.34267 0 Loop time of 0.359552 on 1 procs for 727 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.3426151 -235.342674928 -235.342674928 Force two-norm initial, final = 0.0550993 6.65317e-06 Force max component initial, final = 0.0411733 3.2412e-06 Final line search alpha, max atom move = 1 3.2412e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19727 | 0.19727 | 0.19727 | 0.0 | 54.87 Neigh | 0.095683 | 0.095683 | 0.095683 | 0.0 | 26.61 Comm | 0.021494 | 0.021494 | 0.021494 | 0.0 | 5.98 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.04 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.19 Other | | 0.04427 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 434 Dangerous builds = 382 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79047 -235.34592 -235.34592 -5.1116033 -9.1339994 10.703714 -16.904525 -235.34592 0 79100 -235.34597 -235.34597 -0.62385147 -0.71037472 -0.13076548 -1.0304142 -235.34597 0 79200 -235.34597 -235.34597 -0.38398619 0.16960001 0.18178387 -1.5033425 -235.34597 0 79273 -235.34597 -235.34597 0.011672015 0.020176864 0.012000202 0.0028389791 -235.34597 0 Loop time of 0.07933 on 1 procs for 226 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.345917669 -235.345969604 -235.345969604 Force two-norm initial, final = 0.0490548 6.5483e-05 Force max component initial, final = 0.0361833 4.31918e-05 Final line search alpha, max atom move = 1 4.31918e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054216 | 0.054216 | 0.054216 | 0.0 | 68.34 Neigh | 0.0091655 | 0.0091655 | 0.0091655 | 0.0 | 11.55 Comm | 0.0041721 | 0.0041721 | 0.0041721 | 0.0 | 5.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Modify | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.25 Other | | 0.01154 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79273 -235.34974 -235.34974 -4.8938332 -7.4778259 9.3294919 -16.533166 -235.34974 0 79300 -235.34978 -235.34978 -1.6904013 -4.1711674 -2.6022154 1.7021791 -235.34978 0 79400 -235.34979 -235.34979 0.6449802 -0.86236766 0.36344018 2.4338681 -235.34979 0 79500 -235.34979 -235.34979 0.0096842418 0.017546419 0.018270806 -0.0067644991 -235.34979 0 79600 -235.34979 -235.34979 0.0022025552 0.0087715845 -0.0038477533 0.0016838344 -235.34979 0 79700 -235.34979 -235.34979 0.00080949544 0.00058345741 0.0009172593 0.00092776961 -235.34979 0 79777 -235.34979 -235.34979 -4.2207172e-05 -4.7244502e-05 -3.9762753e-05 -3.9614261e-05 -235.34979 0 Loop time of 0.218235 on 1 procs for 504 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.349737077 -235.349787589 -235.349787589 Force two-norm initial, final = 0.0459651 1.58861e-07 Force max component initial, final = 0.0353874 1.0113e-07 Final line search alpha, max atom move = 1 1.0113e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13864 | 0.13864 | 0.13864 | 0.0 | 63.53 Neigh | 0.035792 | 0.035792 | 0.035792 | 0.0 | 16.40 Comm | 0.012257 | 0.012257 | 0.012257 | 0.0 | 5.62 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.04 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.23 Other | | 0.03096 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 146 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79777 -235.35401 -235.35401 -4.5107395 -5.5809276 7.8622238 -15.813515 -235.35401 0 79800 -235.35405 -235.35405 -2.4754644 -1.8420716 -2.2276688 -3.3566527 -235.35405 0 79900 -235.35405 -235.35405 0.53408319 -0.088049971 0.08819329 1.6021063 -235.35405 0 80000 -235.35405 -235.35405 0.024746885 0.025852793 0.053114058 -0.0047261951 -235.35405 0 80100 -235.35405 -235.35405 0.031354761 0.0034764746 0.057977069 0.032610738 -235.35405 0 80200 -235.35405 -235.35405 0.037438632 0.022151586 0.056086892 0.034077417 -235.35405 0 80300 -235.35405 -235.35405 0.0093554589 -0.0018878424 0.0083304622 0.021623757 -235.35405 0 80347 -235.35405 -235.35405 -0.0057801711 -0.0046199926 -0.0050105286 -0.0077099921 -235.35405 0 Loop time of 0.181614 on 1 procs for 570 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 = -235.354006509 -235.354052858 -235.354052858 Force two-norm initial, final = 0.0421435 2.35653e-05 Force max component initial, final = 0.0338462 1.65026e-05 Final line search alpha, max atom move = 1 1.65026e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1325 | 0.1325 | 0.1325 | 0.0 | 72.96 Neigh | 0.011033 | 0.011033 | 0.011033 | 0.0 | 6.08 Comm | 0.0090766 | 0.0090766 | 0.0090766 | 0.0 | 5.00 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.06 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.27 Other | | 0.0284 | | | 15.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 62 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80347 -235.35865 -235.35865 -3.1314935 -2.6617401 7.3937813 -14.126522 -235.35865 0 80400 -235.35868 -235.35868 -5.2880913 -4.4721145 -4.9421488 -6.4500106 -235.35868 0 80500 -235.35869 -235.35869 -0.99615396 -2.9631625 -1.6402504 1.614951 -235.35869 0 80600 -235.35869 -235.35869 0.17600458 0.46066469 -0.3331537 0.40050276 -235.35869 0 80700 -235.35869 -235.35869 0.00055881102 0.0098575874 -0.012421009 0.0042398547 -235.35869 0 80800 -235.35869 -235.35869 1.3937518e-06 5.7155353e-06 -7.2148856e-06 5.6806058e-06 -235.35869 0 80900 -235.35869 -235.35869 2.9763481e-09 6.460252e-08 -6.5972155e-08 1.029868e-08 -235.35869 0 80967 -235.35869 -235.35869 -9.8368592e-11 -1.0364922e-09 5.2326929e-10 2.181171e-10 -235.35869 0 Loop time of 0.251553 on 1 procs for 620 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 = -235.358654272 -235.358693299 -235.358693299 Force two-norm initial, final = 0.0371732 3.75714e-12 Force max component initial, final = 0.0302349 2.21853e-12 Final line search alpha, max atom move = 1 2.21853e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14027 | 0.14027 | 0.14027 | 0.0 | 55.76 Neigh | 0.066336 | 0.066336 | 0.066336 | 0.0 | 26.37 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 5.92 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.04 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.19 Other | | 0.02946 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 312 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80967 -235.36361 -235.36361 -0.82069417 1.1762992 7.9017399 -11.540122 -235.36361 0 81000 -235.36364 -235.36364 3.4450736 2.7269493 5.8257498 1.7825215 -235.36364 0 81100 -235.36364 -235.36364 -0.43764455 -0.65015037 -0.19504717 -0.46773611 -235.36364 0 81200 -235.36364 -235.36364 -0.016013523 0.0019645353 -0.024916715 -0.02508839 -235.36364 0 81300 -235.36364 -235.36364 -0.0020449101 0.010269932 -0.0058905921 -0.01051407 -235.36364 0 81400 -235.36364 -235.36364 -0.0006742309 -0.00085831224 -0.00029412833 -0.00087025214 -235.36364 0 81500 -235.36364 -235.36364 0.00016478579 0.00014548742 0.00010702489 0.00024184505 -235.36364 0 81600 -235.36364 -235.36364 -2.0006839e-06 -4.1956195e-07 -3.9416774e-06 -1.6408123e-06 -235.36364 0 81691 -235.36364 -235.36364 1.442769e-08 5.7941182e-09 1.46925e-09 3.6019702e-08 -235.36364 0 Loop time of 0.22065 on 1 procs for 724 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 = -235.363612957 -235.363643184 -235.363643184 Force two-norm initial, final = 0.0324872 2.53993e-10 Force max component initial, final = 0.0246989 7.7095e-11 Final line search alpha, max atom move = 0.5 3.85475e-11 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16874 | 0.16874 | 0.16874 | 0.0 | 76.47 Neigh | 0.0053217 | 0.0053217 | 0.0053217 | 0.0 | 2.41 Comm | 0.010659 | 0.010659 | 0.010659 | 0.0 | 4.83 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.05 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.28 Other | | 0.0352 | | | 15.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81691 -235.36882 -235.36882 1.2200297 4.6994895 8.0536933 -9.0930937 -235.36882 0 81700 -235.36882 -235.36882 1.9186567 -0.60166872 0.99063029 5.3670086 -235.36882 0 81800 -235.36884 -235.36884 -2.3524462 -3.4816548 -2.6931199 -0.88256378 -235.36884 0 81900 -235.36884 -235.36884 0.20273103 0.34296248 -0.035493635 0.30072425 -235.36884 0 82000 -235.36884 -235.36884 2.8669171e-06 0.00010881031 -0.00028023276 0.0001800232 -235.36884 0 82092 -235.36884 -235.36884 -4.3056366e-06 2.742916e-07 -2.264591e-06 -1.092661e-05 -235.36884 0 Loop time of 0.170162 on 1 procs for 401 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 = -235.368817336 -235.368840628 -235.368840628 Force two-norm initial, final = 0.0300357 2.39623e-08 Force max component initial, final = 0.0194615 2.33868e-08 Final line search alpha, max atom move = 1 2.33868e-08 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091199 | 0.091199 | 0.091199 | 0.0 | 53.60 Neigh | 0.049251 | 0.049251 | 0.049251 | 0.0 | 28.94 Comm | 0.010215 | 0.010215 | 0.010215 | 0.0 | 6.00 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.04 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.18 Other | | 0.01912 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 248 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82092 -235.37421 -235.37421 3.1845149 8.0667609 8.15087 -6.6640863 -235.37421 0 82100 -235.37421 -235.37421 -8.8919714 -13.375944 -10.354266 -2.9457037 -235.37421 0 82200 -235.37422 -235.37422 0.063325163 0.055517031 0.11390484 0.020553619 -235.37422 0 82300 -235.37422 -235.37422 0.0004980712 -0.005116788 0.0091908351 -0.0025798335 -235.37422 0 82400 -235.37422 -235.37422 -0.00046735874 0.00066123699 0.00027551986 -0.0023388331 -235.37422 0 82484 -235.37422 -235.37422 2.28008e-09 1.3826946e-07 4.7050933e-08 -1.7848015e-07 -235.37422 0 Loop time of 0.119529 on 1 procs for 392 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.374207211 -235.374224867 -235.374224867 Force two-norm initial, final = 0.0300896 1.67423e-09 Force max component initial, final = 0.0174449 5.39892e-10 Final line search alpha, max atom move = 0.5 2.69946e-10 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084196 | 0.084196 | 0.084196 | 0.0 | 70.44 Neigh | 0.011365 | 0.011365 | 0.011365 | 0.0 | 9.51 Comm | 0.0061297 | 0.0061297 | 0.0061297 | 0.0 | 5.13 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.05 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.25 Other | | 0.01748 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 58 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82484 -235.37973 -235.37973 5.0128432 11.195407 8.1722232 -4.3291007 -235.37973 0 82500 -235.37974 -235.37974 -13.552337 -10.794421 -12.548718 -17.313872 -235.37974 0 82600 -235.37974 -235.37974 0.0058694116 0.0057185084 0.0066948918 0.0051948347 -235.37974 0 82617 -235.37974 -235.37974 -0.0027417799 -0.0023501789 -0.0033151154 -0.0025600454 -235.37974 0 Loop time of 0.053817 on 1 procs for 133 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.379725356 -235.379738643 -235.379738643 Force two-norm initial, final = 0.0322996 1.02942e-05 Force max component initial, final = 0.0239611 7.09503e-06 Final line search alpha, max atom move = 1 7.09503e-06 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037428 | 0.037428 | 0.037428 | 0.0 | 69.55 Neigh | 0.004977 | 0.004977 | 0.004977 | 0.0 | 9.25 Comm | 0.0028114 | 0.0028114 | 0.0028114 | 0.0 | 5.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.07 Modify | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.22 Other | | 0.008447 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82617 -235.38532 -235.38532 6.6798411 14.045474 8.1253163 -2.1312673 -235.38532 0 82700 -235.38533 -235.38533 0.012075091 0.0079737307 -0.017141625 0.045393167 -235.38533 0 82714 -235.38533 -235.38533 0.0040953448 0.0039443363 0.0034899073 0.0048517906 -235.38533 0 Loop time of 0.038202 on 1 procs for 97 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.385318649 -235.385328675 -235.385328675 Force two-norm initial, final = 0.0358561 1.91689e-05 Force max component initial, final = 0.0300613 1.03848e-05 Final line search alpha, max atom move = 1 1.03848e-05 Iterations, force evaluations = 97 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023489 | 0.023489 | 0.023489 | 0.0 | 61.48 Neigh | 0.00735 | 0.00735 | 0.00735 | 0.0 | 19.24 Comm | 0.0021799 | 0.0021799 | 0.0021799 | 0.0 | 5.71 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.19 Other | | 0.005096 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82714 -235.39094 -235.39094 8.1826383 16.603459 8.0329574 -0.088501823 -235.39094 0 82800 -235.39095 -235.39095 0.0077503157 -0.018038559 0.022306355 0.018983152 -235.39095 0 82900 -235.39095 -235.39095 0.006275426 0.0031320454 0.014015179 0.0016790534 -235.39095 0 83000 -235.39095 -235.39095 0.026722304 0.011593241 0.034997774 0.033575899 -235.39095 0 83100 -235.39095 -235.39095 -0.0022299434 -0.0024564738 -0.001967748 -0.0022656085 -235.39095 0 83200 -235.39095 -235.39095 -7.8401131e-05 -0.0002313706 2.9741128e-05 -3.3573921e-05 -235.39095 0 83300 -235.39095 -235.39095 -1.0829651e-06 -1.5925987e-06 -7.4394821e-07 -9.1234848e-07 -235.39095 0 83400 -235.39095 -235.39095 -6.4590196e-09 5.745264e-08 -4.8694212e-08 -2.8135486e-08 -235.39095 0 83500 -235.39095 -235.39095 -1.7265012e-08 -1.7794812e-08 -1.8234193e-08 -1.5766032e-08 -235.39095 0 83532 -235.39095 -235.39095 -1.0853394e-09 -4.8061267e-09 1.5223681e-09 2.7740411e-11 -235.39095 0 Loop time of 0.246061 on 1 procs for 818 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 = -235.390938291 -235.390945979 -235.390945979 Force two-norm initial, final = 0.0400261 1.3497e-11 Force max component initial, final = 0.0355366 1.02863e-11 Final line search alpha, max atom move = 1 1.02863e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18861 | 0.18861 | 0.18861 | 0.0 | 76.65 Neigh | 0.0048351 | 0.0048351 | 0.0048351 | 0.0 | 1.97 Comm | 0.011916 | 0.011916 | 0.011916 | 0.0 | 4.84 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.05 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.26 Other | | 0.03993 | | | 16.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83532 -235.39654 -235.39654 9.6307505 18.974739 8.0212227 1.8962893 -235.39654 0 83600 -235.39655 -235.39655 -0.20886459 0.0098156493 -0.27960322 -0.3568062 -235.39655 0 83700 -235.39655 -235.39655 -0.039616395 0.0069474188 -0.071569056 -0.054227547 -235.39655 0 83800 -235.39655 -235.39655 -0.0056538083 -0.013746799 0.00050205642 -0.0037166829 -235.39655 0 83853 -235.39655 -235.39655 0.00403761 0.00032319996 0.0066557478 0.0051338822 -235.39655 0 Loop time of 0.0956099 on 1 procs for 321 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.39653985 -235.39654596 -235.39654596 Force two-norm initial, final = 0.0446353 1.85629e-05 Force max component initial, final = 0.0406126 1.4246e-05 Final line search alpha, max atom move = 1 1.4246e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072776 | 0.072776 | 0.072776 | 0.0 | 76.12 Neigh | 0.0025206 | 0.0025206 | 0.0025206 | 0.0 | 2.64 Comm | 0.0046225 | 0.0046225 | 0.0046225 | 0.0 | 4.83 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.05 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.28 Other | | 0.01538 | | | 16.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 83853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83853 -235.40208 -235.40208 12.030172 22.140858 9.1269177 4.8227389 -235.40208 0 83900 -235.40209 -235.40209 -0.0022971052 -0.01707244 -0.085330206 0.09551133 -235.40209 0 84000 -235.40209 -235.40209 -0.00075265566 0.00042156121 -0.0019612802 -0.00071824795 -235.40209 0 84100 -235.40209 -235.40209 -1.4273903e-05 -1.7921574e-05 -2.4326694e-07 -2.4656869e-05 -235.40209 0 84180 -235.40209 -235.40209 -1.220387e-07 -1.2779999e-09 -1.4336001e-07 -2.214781e-07 -235.40209 0 Loop time of 0.104209 on 1 procs for 327 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.402082326 -235.40208764 -235.40208764 Force two-norm initial, final = 0.052502 6.69042e-10 Force max component initial, final = 0.0473902 4.74078e-10 Final line search alpha, max atom move = 1 4.74078e-10 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080565 | 0.080565 | 0.080565 | 0.0 | 77.31 Neigh | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 1.07 Comm | 0.0049617 | 0.0049617 | 0.0049617 | 0.0 | 4.76 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.05 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.29 Other | | 0.01721 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 84180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84180 -235.40753 -235.40753 12.889215 23.664304 8.8180895 6.1852523 -235.40753 0 84200 -235.40753 -235.40753 -0.33501513 -0.13279999 -0.40411315 -0.46813224 -235.40753 0 84300 -235.40753 -235.40753 0.03241814 0.095316079 0.040609328 -0.038670986 -235.40753 0 84400 -235.40753 -235.40753 0.017732928 0.0040534108 0.039418681 0.0097266912 -235.40753 0 84458 -235.40753 -235.40753 0.0070665495 0.0067948028 0.012922322 0.0014825237 -235.40753 0 Loop time of 0.0785959 on 1 procs for 278 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.407529847 -235.407534619 -235.407534619 Force two-norm initial, final = 0.0557958 3.6035e-05 Force max component initial, final = 0.0506523 2.76611e-05 Final line search alpha, max atom move = 1 2.76611e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061122 | 0.061122 | 0.061122 | 0.0 | 77.77 Neigh | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.94 Comm | 0.0037413 | 0.0037413 | 0.0037413 | 0.0 | 4.76 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.05 Modify | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.29 Other | | 0.01273 | | | 16.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 84458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84458 -235.41285 -235.41285 13.578327 24.889282 8.4993511 7.3463471 -235.41285 0 84500 -235.41286 -235.41286 -0.22048313 -0.56454224 -0.11076004 0.013852885 -235.41286 0 84600 -235.41286 -235.41286 3.0807106e-05 -0.00055002062 -0.0010372218 0.0016796638 -235.41286 0 84700 -235.41286 -235.41286 -3.9994143e-08 6.3467766e-07 -3.9289226e-07 -3.6176783e-07 -235.41286 0 84767 -235.41286 -235.41286 7.1817008e-09 2.6991608e-10 1.3071753e-08 8.2034332e-09 -235.41286 0 Loop time of 0.102027 on 1 procs for 309 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 = -235.412850925 -235.412855427 -235.412855427 Force two-norm initial, final = 0.0585488 4.13747e-11 Force max component initial, final = 0.0532758 2.79821e-11 Final line search alpha, max atom move = 1 2.79821e-11 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078544 | 0.078544 | 0.078544 | 0.0 | 76.98 Neigh | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 1.11 Comm | 0.0048919 | 0.0048919 | 0.0048919 | 0.0 | 4.79 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.09 Modify | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.26 Other | | 0.01711 | | | 16.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 84767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84767 -235.41802 -235.41802 14.078903 25.80738 8.1306321 8.2986975 -235.41802 0 84800 -235.41802 -235.41802 -0.16328233 -0.34903985 0.10402796 -0.2448351 -235.41802 0 84900 -235.41802 -235.41802 -0.065933845 -0.070149629 -0.098562453 -0.029089455 -235.41802 0 85000 -235.41802 -235.41802 -0.016201016 -0.012465553 -0.022884511 -0.013252983 -235.41802 0 85100 -235.41802 -235.41802 -0.022877904 -0.049084296 -0.0322504 0.012700985 -235.41802 0 85200 -235.41802 -235.41802 0.0034084347 0.021939278 0.0045120823 -0.016226056 -235.41802 0 85300 -235.41802 -235.41802 0.00024807038 -5.8905585e-05 3.5142207e-05 0.00076797451 -235.41802 0 85400 -235.41802 -235.41802 -0.00011547337 -0.00011326133 -0.00012939333 -0.00010376544 -235.41802 0 85500 -235.41802 -235.41802 -6.2318749e-07 -7.4930489e-07 -8.1532351e-07 -3.0493408e-07 -235.41802 0 85600 -235.41802 -235.41802 -9.5108987e-08 -1.8965348e-07 -1.3917635e-07 4.3502872e-08 -235.41802 0 85659 -235.41802 -235.41802 1.4529449e-09 -7.8338216e-10 1.0622798e-09 4.0799371e-09 -235.41802 0 Loop time of 0.249444 on 1 procs for 892 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.418018134 -235.418022553 -235.418022553 Force two-norm initial, final = 0.0606503 1.34394e-11 Force max component initial, final = 0.0552426 8.7339e-12 Final line search alpha, max atom move = 1 8.7339e-12 Iterations, force evaluations = 892 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19487 | 0.19487 | 0.19487 | 0.0 | 78.12 Neigh | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.15 Comm | 0.012155 | 0.012155 | 0.012155 | 0.0 | 4.87 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.05 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.29 Other | | 0.04118 | | | 16.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 85659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85659 -235.42301 -235.42301 14.417923 26.450426 7.7558493 9.0474929 -235.42301 0 85700 -235.42301 -235.42301 0.146661 0.045085914 0.23928505 0.15561202 -235.42301 0 85800 -235.42301 -235.42301 -0.041670538 -0.055135726 -0.017251077 -0.052624809 -235.42301 0 85850 -235.42301 -235.42301 -0.0024543456 -0.00069093811 -0.0032800491 -0.0033920496 -235.42301 0 Loop time of 0.0616131 on 1 procs for 191 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 = -235.423007867 -235.423012295 -235.423012295 Force two-norm initial, final = 0.062152 1.03008e-05 Force max component initial, final = 0.0566208 7.26156e-06 Final line search alpha, max atom move = 1 7.26156e-06 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047666 | 0.047666 | 0.047666 | 0.0 | 77.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029714 | 0.0029714 | 0.0029714 | 0.0 | 4.82 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Modify | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.34 Other | | 0.01073 | | | 17.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85850 -235.4278 -235.4278 14.59269 26.825669 7.3622112 9.590191 -235.4278 0 85900 -235.4278 -235.4278 0.048153987 0.26586653 0.28445711 -0.40586168 -235.4278 0 86000 -235.4278 -235.4278 0.006670552 -0.017152708 -0.024634655 0.061799019 -235.4278 0 86100 -235.4278 -235.4278 -3.8812262e-05 -3.6129176e-05 -1.2605248e-05 -6.7702361e-05 -235.4278 0 86200 -235.4278 -235.4278 8.9929232e-06 3.5322473e-06 1.2110966e-05 1.1335556e-05 -235.4278 0 86233 -235.4278 -235.4278 6.6271352e-08 8.6885652e-08 5.2811052e-08 5.9117354e-08 -235.4278 0 Loop time of 0.108552 on 1 procs for 383 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.427800129 -235.427804604 -235.427804604 Force two-norm initial, final = 0.063028 3.95566e-10 Force max component initial, final = 0.0574259 1.85983e-10 Final line search alpha, max atom move = 0.5 9.29913e-11 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084225 | 0.084225 | 0.084225 | 0.0 | 77.59 Neigh | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.48 Comm | 0.0054145 | 0.0054145 | 0.0054145 | 0.0 | 4.99 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.06 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.28 Other | | 0.01802 | | | 16.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 86233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86233 -235.43238 -235.43238 14.617766 26.950005 6.9629166 9.9403766 -235.43238 0 86300 -235.43238 -235.43238 -0.40493755 -0.32424822 -0.18911022 -0.7014542 -235.43238 0 86400 -235.43238 -235.43238 -0.00013067015 -0.0016526537 0.000898612 0.00036203126 -235.43238 0 86500 -235.43238 -235.43238 -5.8807195e-05 2.0644696e-06 -6.1178373e-05 -0.00011730768 -235.43238 0 86600 -235.43238 -235.43238 8.0926053e-10 -1.1360898e-08 3.6879883e-08 -2.3091204e-08 -235.43238 0 86670 -235.43238 -235.43238 9.8187811e-10 -4.7054882e-10 -1.1315817e-09 4.5477648e-09 -235.43238 0 Loop time of 0.127625 on 1 procs for 437 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 = -235.432378393 -235.4323829 -235.4323829 Force two-norm initial, final = 0.0633071 1.43806e-11 Force max component initial, final = 0.0576939 9.73625e-12 Final line search alpha, max atom move = 1 9.73625e-12 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099403 | 0.099403 | 0.099403 | 0.0 | 77.89 Neigh | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.29 Comm | 0.0061064 | 0.0061064 | 0.0061064 | 0.0 | 4.78 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.06 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.27 Other | | 0.02133 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 86670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86670 -235.43673 -235.43673 14.492932 26.836352 6.5509156 10.09153 -235.43673 0 86700 -235.43673 -235.43673 0.048756583 0.091710163 0.070688825 -0.016129239 -235.43673 0 86800 -235.43673 -235.43673 -0.052736416 -0.049383497 -0.025437423 -0.083388328 -235.43673 0 86900 -235.43673 -235.43673 -0.049226283 -0.033424405 -0.033500043 -0.080754399 -235.43673 0 87000 -235.43673 -235.43673 -0.015357055 -0.018804796 -0.0055176554 -0.021748714 -235.43673 0 87100 -235.43673 -235.43673 -0.0039395038 0.00080227699 -0.0066331613 -0.0059876271 -235.43673 0 87200 -235.43673 -235.43673 -0.0026461331 -0.0050614767 -0.0019164447 -0.00096047785 -235.43673 0 87300 -235.43673 -235.43673 -0.0018197554 0.00038206844 -0.0017663854 -0.0040749493 -235.43673 0 87400 -235.43673 -235.43673 -1.9785416e-06 -3.8047556e-05 -2.2901833e-05 5.5013765e-05 -235.43673 0 87479 -235.43673 -235.43673 -9.2808812e-09 2.3597144e-07 5.1279433e-10 -2.6432688e-07 -235.43673 0 Loop time of 0.220157 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 = -235.436729424 -235.436733922 -235.436733922 Force two-norm initial, final = 0.0629915 8.35163e-10 Force max component initial, final = 0.0574524 5.65911e-10 Final line search alpha, max atom move = 1 5.65911e-10 Iterations, force evaluations = 809 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17161 | 0.17161 | 0.17161 | 0.0 | 77.95 Neigh | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.52 Comm | 0.010762 | 0.010762 | 0.010762 | 0.0 | 4.89 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.07 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.28 Other | | 0.03588 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 87479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87479 -235.44084 -235.44084 14.232347 26.504875 6.1328383 10.059328 -235.44084 0 87500 -235.44085 -235.44085 0.73717741 0.98482862 1.9585635 -0.73185993 -235.44085 0 87600 -235.44085 -235.44085 0.026034898 -0.05282144 0.18576551 -0.054839377 -235.44085 0 87688 -235.44085 -235.44085 0.0087291397 0.020237324 -0.0030311986 0.0089812939 -235.44085 0 Loop time of 0.0731778 on 1 procs for 209 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 = -235.440843131 -235.440847555 -235.440847555 Force two-norm initial, final = 0.0621252 4.86652e-05 Force max component initial, final = 0.0567445 4.33229e-05 Final line search alpha, max atom move = 1 4.33229e-05 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05486 | 0.05486 | 0.05486 | 0.0 | 74.97 Neigh | 0.0022476 | 0.0022476 | 0.0022476 | 0.0 | 3.07 Comm | 0.0035748 | 0.0035748 | 0.0035748 | 0.0 | 4.89 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.04 Modify | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.27 Other | | 0.01226 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 87688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87688 -235.44471 -235.44471 13.85156 25.991995 5.7067532 9.8559332 -235.44471 0 87700 -235.44472 -235.44472 -0.74842528 -1.0114119 -0.97411686 -0.25974705 -235.44472 0 87800 -235.44472 -235.44472 -0.033279706 -0.031707162 -0.052373001 -0.015758954 -235.44472 0 87900 -235.44472 -235.44472 -0.043041206 -0.0055220521 -0.081983162 -0.041618403 -235.44472 0 88000 -235.44472 -235.44472 -0.0057332317 -0.0099362055 -0.010743001 0.0034795118 -235.44472 0 88100 -235.44472 -235.44472 0.00023172766 0.00057595578 -8.3156943e-05 0.00020238414 -235.44472 0 88144 -235.44472 -235.44472 -1.314833e-06 2.7893992e-06 -8.3611766e-06 1.6272784e-06 -235.44472 0 Loop time of 0.14012 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.444712407 -235.44471669 -235.44471669 Force two-norm initial, final = 0.0607818 2.8383e-08 Force max component initial, final = 0.0556482 1.79027e-08 Final line search alpha, max atom move = 1 1.79027e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10899 | 0.10899 | 0.10899 | 0.0 | 77.78 Neigh | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.53 Comm | 0.0067534 | 0.0067534 | 0.0067534 | 0.0 | 4.82 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.05 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.28 Other | | 0.02317 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 88144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88144 -235.44833 -235.44833 13.333887 25.255794 5.282723 9.4631438 -235.44833 0 88200 -235.44834 -235.44834 -0.15476147 -0.17072991 -0.14067189 -0.1528826 -235.44834 0 88300 -235.44834 -235.44834 -0.010606944 -0.019961582 -0.0033834903 -0.0084757587 -235.44834 0 88400 -235.44834 -235.44834 -0.028400749 0.0034377087 -0.030165968 -0.058473987 -235.44834 0 88500 -235.44834 -235.44834 0.00048781271 0.0053528478 -0.0040341489 0.00014473916 -235.44834 0 88600 -235.44834 -235.44834 -7.989188e-07 -8.6758402e-07 -8.3340043e-07 -6.9577195e-07 -235.44834 0 88633 -235.44834 -235.44834 8.8296275e-10 8.208569e-09 1.1054178e-08 -1.6613859e-08 -235.44834 0 Loop time of 0.131432 on 1 procs for 489 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.448332991 -235.448337058 -235.448337058 Force two-norm initial, final = 0.058867 8.68342e-11 Force max component initial, final = 0.0540737 3.55726e-11 Final line search alpha, max atom move = 1 3.55726e-11 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10262 | 0.10262 | 0.10262 | 0.0 | 78.08 Neigh | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.59 Comm | 0.0063596 | 0.0063596 | 0.0063596 | 0.0 | 4.84 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.06 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.29 Other | | 0.02122 | | | 16.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 88633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88633 -235.4517 -235.4517 12.714915 24.37446 4.8532532 8.9170329 -235.4517 0 88700 -235.45171 -235.45171 1.0259323 1.0812692 0.93376113 1.0627667 -235.45171 0 88800 -235.45171 -235.45171 -0.00070198735 -0.00079677866 -0.00039879062 -0.00091039277 -235.45171 0 88900 -235.45171 -235.45171 -1.0510674e-08 1.7281852e-07 1.9697516e-07 -4.013257e-07 -235.45171 0 88995 -235.45171 -235.45171 -2.4878862e-09 3.2711253e-09 -1.4701092e-08 3.9663079e-09 -235.45171 0 Loop time of 0.124976 on 1 procs for 362 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 = -235.451703281 -235.451707076 -235.451707076 Force two-norm initial, final = 0.0565582 3.35271e-11 Force max component initial, final = 0.0521882 3.14793e-11 Final line search alpha, max atom move = 1 3.14793e-11 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09645 | 0.09645 | 0.09645 | 0.0 | 77.17 Neigh | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.77 Comm | 0.0060377 | 0.0060377 | 0.0060377 | 0.0 | 4.83 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.04 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.27 Other | | 0.02114 | | | 16.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 88995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88995 -235.45482 -235.45482 11.996384 23.345802 4.4229812 8.2203681 -235.45482 0 89000 -235.45483 -235.45483 0.44546194 0.45694439 0.60563955 0.27380187 -235.45483 0 89100 -235.45483 -235.45483 -0.051567654 -0.044043395 -0.066607459 -0.044052107 -235.45483 0 89200 -235.45483 -235.45483 -0.037342668 -0.026556283 -0.052812787 -0.032658934 -235.45483 0 89300 -235.45483 -235.45483 -0.085597997 0.01362242 -0.1045153 -0.16590112 -235.45483 0 89400 -235.45483 -235.45483 -0.016960951 -0.024350256 -0.030497937 0.0039653416 -235.45483 0 89500 -235.45483 -235.45483 0.017433341 0.019537039 0.025780611 0.0069823719 -235.45483 0 89600 -235.45483 -235.45483 -0.0027230446 -0.0073544453 -0.00056274964 -0.00025193877 -235.45483 0 89700 -235.45483 -235.45483 -0.014203754 -0.013680477 -0.015824948 -0.013105837 -235.45483 0 89800 -235.45483 -235.45483 -2.2781792e-09 -5.2294547e-09 -1.3061405e-09 -2.9894254e-10 -235.45483 0 89844 -235.45483 -235.45483 -2.5294157e-08 1.0173412e-08 -3.8530893e-08 -4.7524991e-08 -235.45483 0 Loop time of 0.252825 on 1 procs for 849 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.454824229 -235.454827714 -235.454827714 Force two-norm initial, final = 0.053859 1.33084e-10 Force max component initial, final = 0.0499872 1.01763e-10 Final line search alpha, max atom move = 1 1.01763e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19707 | 0.19707 | 0.19707 | 0.0 | 77.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012238 | 0.012238 | 0.012238 | 0.0 | 4.84 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.07 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.27 Other | | 0.04267 | | | 16.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89844 -235.4577 -235.4577 11.186167 22.187879 3.990951 7.3796724 -235.4577 0 89900 -235.4577 -235.4577 0.063343164 -0.26247674 -0.058005614 0.51051185 -235.4577 0 90000 -235.4577 -235.4577 0.014167596 -0.0036735398 0.012746874 0.033429453 -235.4577 0 90100 -235.4577 -235.4577 0.0070448859 -0.0038111928 0.021391699 0.0035541513 -235.4577 0 90200 -235.4577 -235.4577 0.0050774392 0.0033218679 0.0067770834 0.0051333663 -235.4577 0 90300 -235.4577 -235.4577 -1.8762931e-06 -9.4594234e-06 5.0707435e-06 -1.2401996e-06 -235.4577 0 90381 -235.4577 -235.4577 4.3711229e-08 -1.4989972e-07 8.546958e-08 1.9556382e-07 -235.4577 0 Loop time of 0.166389 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 = -235.457699172 -235.457702334 -235.457702334 Force two-norm initial, final = 0.0508174 5.66001e-10 Force max component initial, final = 0.0475092 4.18764e-10 Final line search alpha, max atom move = 1 4.18764e-10 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12981 | 0.12981 | 0.12981 | 0.0 | 78.02 Neigh | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.33 Comm | 0.0079823 | 0.0079823 | 0.0079823 | 0.0 | 4.80 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.05 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.27 Other | | 0.02751 | | | 16.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 90381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90381 -235.46033 -235.46033 10.293249 20.917638 3.5574366 6.4046727 -235.46033 0 90400 -235.46034 -235.46034 -0.31235665 -0.27831626 0.43869097 -1.0974447 -235.46034 0 90500 -235.46034 -235.46034 0.046929866 -0.018374357 0.10420044 0.054963511 -235.46034 0 90600 -235.46034 -235.46034 0.05705312 0.11735368 -0.022965987 0.076771672 -235.46034 0 90700 -235.46034 -235.46034 0.11788646 0.29969752 0.10369932 -0.049737452 -235.46034 0 90800 -235.46034 -235.46034 0.0051680941 0.0050831644 0.0040483621 0.006372756 -235.46034 0 90900 -235.46034 -235.46034 0.00078529989 0.0012752636 0.00058674447 0.0004938916 -235.46034 0 91000 -235.46034 -235.46034 0.0001371025 0.00028553938 3.1068685e-05 9.4699434e-05 -235.46034 0 91100 -235.46034 -235.46034 7.3690126e-07 1.3670769e-06 6.3888942e-07 2.0473742e-07 -235.46034 0 91197 -235.46034 -235.46034 -1.2069025e-07 -8.8857745e-08 3.8356868e-08 -3.1156988e-07 -235.46034 0 Loop time of 0.245257 on 1 procs for 816 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.460333696 -235.460336556 -235.460336556 Force two-norm initial, final = 0.0474877 7.26428e-10 Force max component initial, final = 0.0447904 6.67185e-10 Final line search alpha, max atom move = 1 6.67185e-10 Iterations, force evaluations = 816 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19032 | 0.19032 | 0.19032 | 0.0 | 77.60 Neigh | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.47 Comm | 0.011974 | 0.011974 | 0.011974 | 0.0 | 4.88 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.06 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.29 Other | | 0.04096 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91197 -235.46274 -235.46274 9.3294611 19.553606 3.1236517 5.3111251 -235.46274 0 91200 -235.46274 -235.46274 -0.029143725 -0.0041210581 0.3437759 -0.42708602 -235.46274 0 91300 -235.46274 -235.46274 -0.074343141 0.061239067 -0.13323003 -0.15103846 -235.46274 0 91400 -235.46274 -235.46274 -0.028975702 -0.057073434 -0.036553968 0.0067002969 -235.46274 0 91500 -235.46274 -235.46274 -0.0069234619 0.0025427546 -0.013630993 -0.0096821475 -235.46274 0 91600 -235.46274 -235.46274 0.0015494301 0.00180172 0.0012772898 0.0015692807 -235.46274 0 91613 -235.46274 -235.46274 -2.8856145e-08 -2.2802792e-07 5.8149835e-07 -4.4003887e-07 -235.46274 0 Loop time of 0.131269 on 1 procs for 416 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462735503 -235.462738119 -235.462738119 Force two-norm initial, final = 0.0439384 2.31656e-09 Force max component initial, final = 0.0418707 1.24526e-09 Final line search alpha, max atom move = 1 1.24526e-09 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10202 | 0.10202 | 0.10202 | 0.0 | 77.72 Neigh | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.44 Comm | 0.0062518 | 0.0062518 | 0.0062518 | 0.0 | 4.76 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.07 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.27 Other | | 0.02196 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 91613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91613 -235.46491 -235.46491 8.3036871 18.114478 2.6877538 4.1088292 -235.46491 0 91700 -235.46492 -235.46492 -0.38816133 -0.15142622 -0.5718063 -0.44125148 -235.46492 0 91800 -235.46492 -235.46492 -4.2333129e-06 1.1900405e-06 -6.3648306e-06 -7.5251486e-06 -235.46492 0 91874 -235.46492 -235.46492 -2.9804008e-07 -2.9936919e-07 -3.3184282e-07 -2.6290822e-07 -235.46492 0 Loop time of 0.0659132 on 1 procs for 261 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.46491424 -235.464916715 -235.464916715 Force two-norm initial, final = 0.0402434 1.14377e-09 Force max component initial, final = 0.0387899 7.10644e-10 Final line search alpha, max atom move = 1 7.10644e-10 Iterations, force evaluations = 261 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051161 | 0.051161 | 0.051161 | 0.0 | 77.62 Neigh | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 1.15 Comm | 0.0032101 | 0.0032101 | 0.0032101 | 0.0 | 4.87 Output | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.04 Modify | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.27 Other | | 0.01058 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 91874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91874 -235.46688 -235.46688 7.2265761 16.618796 2.2490659 2.811866 -235.46688 0 91900 -235.46688 -235.46688 0.67385948 0.19820946 0.76220962 1.0611594 -235.46688 0 92000 -235.46688 -235.46688 0.032006671 0.07513529 0.039589395 -0.018704671 -235.46688 0 92100 -235.46688 -235.46688 0.038216912 -0.017407181 0.081488041 0.050569876 -235.46688 0 92200 -235.46688 -235.46688 0.042663444 0.08703266 0.0080193129 0.03293836 -235.46688 0 92300 -235.46688 -235.46688 -0.0046962566 -0.0016267716 -0.0036207939 -0.0088412044 -235.46688 0 92400 -235.46688 -235.46688 -0.00027571291 -0.00042353134 -0.00048135215 7.774477e-05 -235.46688 0 92500 -235.46688 -235.46688 -1.331342e-06 1.7472912e-07 -3.3654802e-07 -3.832207e-06 -235.46688 0 92586 -235.46688 -235.46688 1.0317418e-09 5.8521135e-09 -4.0314696e-08 3.7557808e-08 -235.46688 0 Loop time of 0.19945 on 1 procs for 712 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.466881336 -235.466883821 -235.466883821 Force two-norm initial, final = 0.036494 7.63615e-10 Force max component initial, final = 0.0355878 1.35566e-10 Final line search alpha, max atom move = 0.5 6.77829e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15593 | 0.15593 | 0.15593 | 0.0 | 78.18 Neigh | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.39 Comm | 0.0094831 | 0.0094831 | 0.0094831 | 0.0 | 4.75 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.05 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.28 Other | | 0.03259 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 92586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92586 -235.46865 -235.46865 6.1121484 15.086162 1.8085575 1.4417257 -235.46865 0 92600 -235.46865 -235.46865 1.5619139 1.1927068 0.50160714 2.9914277 -235.46865 0 92700 -235.46865 -235.46865 0.018071541 0.012465896 -0.0068833988 0.048632127 -235.46865 0 92800 -235.46865 -235.46865 0.0073389282 0.0038119759 0.002080251 0.016124558 -235.46865 0 92900 -235.46865 -235.46865 0.012487463 0.021523138 0.0090672096 0.0068720415 -235.46865 0 93000 -235.46865 -235.46865 -0.00056377533 0.00027407254 -0.0018483404 -0.00011705809 -235.46865 0 93031 -235.46865 -235.46865 -8.3155068e-05 0.00086476141 -0.00057818591 -0.0005360407 -235.46865 0 Loop time of 0.136792 on 1 procs for 445 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.468649835 -235.468652528 -235.468652528 Force two-norm initial, final = 0.0328062 2.62417e-06 Force max component initial, final = 0.0323063 1.85174e-06 Final line search alpha, max atom move = 1 1.85174e-06 Iterations, force evaluations = 445 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10632 | 0.10632 | 0.10632 | 0.0 | 77.72 Neigh | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 1.06 Comm | 0.0063903 | 0.0063903 | 0.0063903 | 0.0 | 4.67 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.06 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.29 Other | | 0.02214 | | | 16.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 93031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93031 -235.47023 -235.47023 4.9703411 13.535907 1.3635735 0.011542536 -235.47023 0 93100 -235.47024 -235.47024 0.0046275664 0.0057383769 0.014462386 -0.0063180632 -235.47024 0 93200 -235.47024 -235.47024 0.0029041625 0.0066633759 0.0045497067 -0.0025005953 -235.47024 0 93300 -235.47024 -235.47024 0.0026811837 0.0045086179 0.0017092593 0.0018256739 -235.47024 0 93387 -235.47024 -235.47024 2.1015435e-06 3.1204867e-05 -3.5940083e-05 1.1039847e-05 -235.47024 0 Loop time of 0.0983369 on 1 procs for 356 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 = -235.470234193 -235.470237341 -235.470237341 Force two-norm initial, final = 0.0293194 1.93892e-07 Force max component initial, final = 0.028987 7.69684e-08 Final line search alpha, max atom move = 0.5 3.84842e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076067 | 0.076067 | 0.076067 | 0.0 | 77.35 Neigh | 0.0018401 | 0.0018401 | 0.0018401 | 0.0 | 1.87 Comm | 0.0047095 | 0.0047095 | 0.0047095 | 0.0 | 4.79 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.04 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.26 Other | | 0.01542 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93387 -235.47165 -235.47165 3.8151418 11.986743 0.9143073 -1.455625 -235.47165 0 93400 -235.47165 -235.47165 0.21557531 0.2400325 0.2805768 0.12611663 -235.47165 0 93469 -235.47165 -235.47165 -1.3738457e-05 0.00037643219 7.4607475e-05 -0.00049225504 -235.47165 0 Loop time of 0.0225339 on 1 procs for 82 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.471650031 -235.471653923 -235.471653923 Force two-norm initial, final = 0.0262081 2.68412e-06 Force max component initial, final = 0.0256698 1.05421e-06 Final line search alpha, max atom move = 0.5 5.27106e-07 Iterations, force evaluations = 82 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016614 | 0.016614 | 0.016614 | 0.0 | 73.73 Neigh | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 6.33 Comm | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 5.07 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.05 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.20 Other | | 0.003294 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 93469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93469 -235.47291 -235.47291 2.6634434 10.463315 0.45984373 -2.9328289 -235.47291 0 93500 -235.47292 -235.47292 -0.71561558 -0.69787707 -0.61613726 -0.8328324 -235.47292 0 93600 -235.47292 -235.47292 -0.0016515627 -0.018161477 -0.00071039715 0.013917186 -235.47292 0 93699 -235.47292 -235.47292 -2.6467218e-05 -1.8654483e-05 -3.3425672e-05 -2.7321498e-05 -235.47292 0 Loop time of 0.0659459 on 1 procs for 230 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.472913839 -235.472918788 -235.472918788 Force two-norm initial, final = 0.0236863 1.31487e-07 Force max component initial, final = 0.0224076 7.1584e-08 Final line search alpha, max atom move = 1 7.1584e-08 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04951 | 0.04951 | 0.04951 | 0.0 | 75.08 Neigh | 0.0028713 | 0.0028713 | 0.0028713 | 0.0 | 4.35 Comm | 0.0032315 | 0.0032315 | 0.0032315 | 0.0 | 4.90 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Modify | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.27 Other | | 0.01013 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93699 -235.47404 -235.47404 1.5340096 8.9879174 -0.00020265488 -4.3856861 -235.47404 0 93700 -235.47404 -235.47404 -9.3520981 -7.8691848 -10.19717 -9.9899398 -235.47404 0 93800 -235.47405 -235.47405 -0.18744208 -0.091710485 -0.27719652 -0.19341923 -235.47405 0 93900 -235.47405 -235.47405 0.0023247896 0.0045559637 0.0038096924 -0.0013912874 -235.47405 0 94000 -235.47405 -235.47405 -0.00027012738 -0.00022862369 -0.00014892774 -0.00043283073 -235.47405 0 94070 -235.47405 -235.47405 1.7966801e-08 -1.3918771e-07 1.6874195e-08 1.7621392e-07 -235.47405 0 Loop time of 0.104293 on 1 procs for 371 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.474042581 -235.474048907 -235.474048907 Force two-norm initial, final = 0.0219519 1.00018e-08 Force max component initial, final = 0.0192481 2.11652e-09 Final line search alpha, max atom move = 0.5 1.05826e-09 Iterations, force evaluations = 371 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078669 | 0.078669 | 0.078669 | 0.0 | 75.43 Neigh | 0.0038548 | 0.0038548 | 0.0038548 | 0.0 | 3.70 Comm | 0.005111 | 0.005111 | 0.005111 | 0.0 | 4.90 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.05 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.26 Other | | 0.01633 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 94070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94070 -235.47505 -235.47505 0.44680831 7.5869693 -0.46633311 -5.7802113 -235.47505 0 94100 -235.47506 -235.47506 -5.8141889 -1.4557246 -2.3344714 -13.652371 -235.47506 0 94200 -235.47506 -235.47506 -0.03949365 -0.022964823 -0.013429454 -0.082086674 -235.47506 0 94300 -235.47506 -235.47506 -0.037191839 -0.012486204 -0.090109481 -0.0089798304 -235.47506 0 94400 -235.47506 -235.47506 -0.048067295 -0.095603195 -0.01605711 -0.032541581 -235.47506 0 94500 -235.47506 -235.47506 0.0019363926 -0.00075469494 0.003089219 0.0034746537 -235.47506 0 94526 -235.47506 -235.47506 -0.0022546221 -0.0026485608 -0.0021146819 -0.0020006237 -235.47506 0 Loop time of 0.131422 on 1 procs for 456 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475053197 -235.47506118 -235.47506118 Force two-norm initial, final = 0.0211264 9.01483e-06 Force max component initial, final = 0.0162479 5.67179e-06 Final line search alpha, max atom move = 1 5.67179e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093384 | 0.093384 | 0.093384 | 0.0 | 71.06 Neigh | 0.011639 | 0.011639 | 0.011639 | 0.0 | 8.86 Comm | 0.0067725 | 0.0067725 | 0.0067725 | 0.0 | 5.15 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.06 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.25 Other | | 0.01922 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 54 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94526 -235.47596 -235.47596 -0.57420351 6.2856874 -0.9392979 -7.069 -235.47596 0 94600 -235.47597 -235.47597 -0.04441704 -0.40280152 0.14158072 0.12796968 -235.47597 0 94676 -235.47597 -235.47597 -0.00045261548 -0.00034200347 -0.0005578635 -0.00045797948 -235.47597 0 Loop time of 0.0407681 on 1 procs for 150 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 = -235.47596191 -235.475971733 -235.475971733 Force two-norm initial, final = 0.0211504 3.81637e-06 Force max component initial, final = 0.0151387 1.1947e-06 Final line search alpha, max atom move = 0.5 5.97349e-07 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030157 | 0.030157 | 0.030157 | 0.0 | 73.97 Neigh | 0.002517 | 0.002517 | 0.002517 | 0.0 | 6.17 Comm | 0.0020142 | 0.0020142 | 0.0020142 | 0.0 | 4.94 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.26 Other | | 0.005957 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94676 -235.47678 -235.47678 -1.4904321 5.1230171 -1.4097541 -8.1845594 -235.47678 0 94700 -235.47679 -235.47679 -9.5193926 -4.4308384 -5.3193157 -18.808024 -235.47679 0 94800 -235.47679 -235.47679 -0.23271695 -0.25632569 -0.17475446 -0.26707071 -235.47679 0 94900 -235.4768 -235.4768 0.00085366044 0.0012910773 -5.8731573e-05 0.0013286356 -235.4768 0 94998 -235.4768 -235.4768 1.3261864e-05 1.0255328e-05 3.264708e-05 -3.1168159e-06 -235.4768 0 Loop time of 0.10749 on 1 procs for 322 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.476783349 -235.476795016 -235.476795016 Force two-norm initial, final = 0.0217669 7.67391e-08 Force max component initial, final = 0.0175277 6.9915e-08 Final line search alpha, max atom move = 1 6.9915e-08 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077191 | 0.077191 | 0.077191 | 0.0 | 71.81 Neigh | 0.0082779 | 0.0082779 | 0.0082779 | 0.0 | 7.70 Comm | 0.0054018 | 0.0054018 | 0.0054018 | 0.0 | 5.03 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.04 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.29 Other | | 0.01626 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 Neighbor list builds = 46 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94998 -235.47753 -235.47753 -2.2725596 4.124822 -1.8790608 -9.0634402 -235.47753 0 95000 -235.47753 -235.47753 -4.3152015 -4.2343166 -4.7680856 -3.9432022 -235.47753 0 95100 -235.47754 -235.47754 -0.55646809 -0.66615228 -0.55785452 -0.44539747 -235.47754 0 95200 -235.47754 -235.47754 0.00056167059 0.002386216 -0.00017650597 -0.0005246982 -235.47754 0 95300 -235.47754 -235.47754 0.00012230291 2.9372261e-05 5.1499462e-05 0.000286037 -235.47754 0 95359 -235.47754 -235.47754 6.1399127e-10 1.2279416e-09 -3.1603571e-08 3.2217604e-08 -235.47754 0 Loop time of 0.108301 on 1 procs for 361 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 = -235.477529431 -235.477542634 -235.477542634 Force two-norm initial, final = 0.0226037 3.59771e-09 Force max component initial, final = 0.0194097 5.26722e-10 Final line search alpha, max atom move = 0.5 2.63361e-10 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083083 | 0.083083 | 0.083083 | 0.0 | 76.72 Neigh | 0.0021467 | 0.0021467 | 0.0021467 | 0.0 | 1.98 Comm | 0.0052187 | 0.0052187 | 0.0052187 | 0.0 | 4.82 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.06 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.28 Other | | 0.01749 | | | 16.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 50.3103 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 : 95359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95359 -235.47821 -235.47821 -2.8764555 3.3288308 -2.33979 -9.6184071 -235.47821 0 95400 -235.47822 -235.47822 1.7768028 3.2685137 -0.95700944 3.0189041 -235.47822 0 95500 -235.47822 -235.47822 0.0049067796 0.024132492 -0.01335077 0.0039386172 -235.47822 0 95576 -235.47822 -235.47822 0.0035347015 0.0051546006 0.0035642397 0.0018852641 -235.47822 0 Loop time of 0.0718999 on 1 procs for 217 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 = -235.47820784 -235.478221937 -235.478221937 Force two-norm initial, final = 0.0232605 1.44109e-05 Force max component initial, final = 0.020598 1.10382e-05 Final line search alpha, max atom move = 1 1.10382e-05 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049691 | 0.049691 | 0.049691 | 0.0 | 69.11 Neigh | 0.0077703 | 0.0077703 | 0.0077703 | 0.0 | 10.81 Comm | 0.003705 | 0.003705 | 0.003705 | 0.0 | 5.15 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.07 Modify | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.31 Other | | 0.01046 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5821 ave 5821 max 5821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5821 Ave neighs/atom = 50.181 Neighbor list builds = 38 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95576 -235.47882 -235.47882 -3.0374213 2.9863874 -2.5596984 -9.538953 -235.47882 0 95600 -235.47883 -235.47883 -0.26668968 -0.84665276 -0.75773823 0.80432193 -235.47883 0 95700 -235.47883 -235.47883 -0.017650909 -0.0098831985 -0.022185689 -0.020883839 -235.47883 0 95740 -235.47883 -235.47883 -0.0028567368 -0.0058706609 0.0015531117 -0.0042526611 -235.47883 0 Loop time of 0.057039 on 1 procs for 164 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 = -235.478820428 -235.478833942 -235.478833942 Force two-norm initial, final = 0.0229556 1.89093e-05 Force max component initial, final = 0.0204276 1.25714e-05 Final line search alpha, max atom move = 1 1.25714e-05 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037053 | 0.037053 | 0.037053 | 0.0 | 64.96 Neigh | 0.0091779 | 0.0091779 | 0.0091779 | 0.0 | 16.09 Comm | 0.0030656 | 0.0030656 | 0.0030656 | 0.0 | 5.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.05 Modify | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.20 Other | | 0.007597 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5821 ave 5821 max 5821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5821 Ave neighs/atom = 50.181 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95740 -235.47936 -235.47936 -3.0159742 2.8050029 -2.8313511 -9.0215743 -235.47936 0 95800 -235.47937 -235.47937 -0.4683802 -0.97409935 0.44511193 -0.87615317 -235.47937 0 95900 -235.47937 -235.47937 -0.056348966 -0.070118766 -0.0091772947 -0.089750837 -235.47937 0 96000 -235.47937 -235.47937 0.00046232317 0.0010191304 0.00051491419 -0.0001470751 -235.47937 0 96100 -235.47937 -235.47937 0.0019491722 0.0021646113 0.0020716372 0.001611268 -235.47937 0 96140 -235.47937 -235.47937 2.2532131e-10 3.0770441e-08 2.168119e-08 -5.1775667e-08 -235.47937 0 Loop time of 0.131842 on 1 procs for 400 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 = -235.479360773 -235.479372663 -235.479372663 Force two-norm initial, final = 0.0219016 2.23447e-10 Force max component initial, final = 0.0193194 1.1088e-10 Final line search alpha, max atom move = 0.5 5.544e-11 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097628 | 0.097628 | 0.097628 | 0.0 | 74.05 Neigh | 0.0064635 | 0.0064635 | 0.0064635 | 0.0 | 4.90 Comm | 0.0064514 | 0.0064514 | 0.0064514 | 0.0 | 4.89 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.05 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.27 Other | | 0.02088 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5805 ave 5805 max 5805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5805 Ave neighs/atom = 50.0431 Neighbor list builds = 36 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96140 -235.47982 -235.47982 -2.7510318 2.8343223 -3.130147 -7.9572707 -235.47982 0 96200 -235.47983 -235.47983 -0.28143123 -0.61571629 0.24212994 -0.47070735 -235.47983 0 96300 -235.47983 -235.47983 -0.0017100478 6.4432826e-05 -0.0025886039 -0.0026059724 -235.47983 0 96400 -235.47983 -235.47983 -0.0014514198 -0.0001756217 -0.0018840963 -0.0022945416 -235.47983 0 96443 -235.47983 -235.47983 0.00023604298 8.6367159e-05 0.00023097913 0.00039078267 -235.47983 0 Loop time of 0.101915 on 1 procs for 303 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 = -235.479816131 -235.4798252 -235.4798252 Force two-norm initial, final = 0.019939 1.55364e-06 Force max component initial, final = 0.0170401 8.36867e-07 Final line search alpha, max atom move = 1 8.36867e-07 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072414 | 0.072414 | 0.072414 | 0.0 | 71.05 Neigh | 0.0084431 | 0.0084431 | 0.0084431 | 0.0 | 8.28 Comm | 0.0051358 | 0.0051358 | 0.0051358 | 0.0 | 5.04 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.05 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.26 Other | | 0.0156 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5805 ave 5805 max 5805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5805 Ave neighs/atom = 50.0431 Neighbor list builds = 32 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96443 -235.48017 -235.48017 -2.2351261 3.0435871 -3.4449468 -6.3040186 -235.48017 0 96500 -235.48017 -235.48017 -0.024075055 -0.24036912 0.063587715 0.10455624 -235.48017 0 96600 -235.48017 -235.48017 0.053790989 -0.0059885663 0.11283437 0.054527165 -235.48017 0 96700 -235.48017 -235.48017 0.027642104 0.040793973 0.044295747 -0.0021634072 -235.48017 0 96800 -235.48017 -235.48017 0.0063381602 0.015539801 0.0066898331 -0.0032151538 -235.48017 0 96900 -235.48017 -235.48017 0.00094097156 0.00025231802 -0.0030295753 0.005600172 -235.48017 0 97000 -235.48017 -235.48017 -0.0032061874 -0.0064510039 -0.0030843392 -8.3219034e-05 -235.48017 0 97021 -235.48017 -235.48017 0.001177609 0.0020961202 -0.0020529452 0.0034896521 -235.48017 0 Loop time of 0.178004 on 1 procs for 578 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.480166584 -235.480172232 -235.480172232 Force two-norm initial, final = 0.0171688 1.10608e-05 Force max component initial, final = 0.0134996 7.47303e-06 Final line search alpha, max atom move = 1 7.47303e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13787 | 0.13787 | 0.13787 | 0.0 | 77.45 Neigh | 0.0015354 | 0.0015354 | 0.0015354 | 0.0 | 0.86 Comm | 0.0084481 | 0.0084481 | 0.0084481 | 0.0 | 4.75 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.06 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.27 Other | | 0.02956 | | | 16.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5805 ave 5805 max 5805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5805 Ave neighs/atom = 50.0431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97021 -235.48039 -235.48039 -1.4518475 3.4362424 -3.7525097 -4.0392751 -235.48039 0 97100 -235.48039 -235.48039 0.083018205 0.083597683 0.07149617 0.093960761 -235.48039 0 97132 -235.48039 -235.48039 0.013632242 0.022383458 0.0092594821 0.0092537864 -235.48039 0 Loop time of 0.0400898 on 1 procs for 111 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.480387286 -235.480389711 -235.480389711 Force two-norm initial, final = 0.0141381 5.80474e-05 Force max component initial, final = 0.00864977 4.79304e-05 Final line search alpha, max atom move = 1 4.79304e-05 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02867 | 0.02867 | 0.02867 | 0.0 | 71.51 Neigh | 0.0030317 | 0.0030317 | 0.0030317 | 0.0 | 7.56 Comm | 0.0020621 | 0.0020621 | 0.0020621 | 0.0 | 5.14 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.05 Modify | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.26 Other | | 0.006203 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5805 ave 5805 max 5805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5805 Ave neighs/atom = 50.0431 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 : 97132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97132 -235.48045 -235.48045 -0.41924521 3.9588781 -4.0523171 -1.1642966 -235.48045 0 97200 -235.48045 -235.48045 -0.00081594241 0.01035725 0.0066476233 -0.019452701 -235.48045 0 97300 -235.48045 -235.48045 -0.00014168733 -0.0053589345 -4.6130283e-05 0.0049800028 -235.48045 0 97400 -235.48045 -235.48045 3.8356027e-06 6.9965026e-06 7.200275e-06 -2.6899695e-06 -235.48045 0 97500 -235.48045 -235.48045 2.4670845e-07 2.0904124e-07 1.5253696e-07 3.7854716e-07 -235.48045 0 97568 -235.48045 -235.48045 -3.2911782e-08 -5.1771669e-08 -4.3593481e-08 -3.3701971e-09 -235.48045 0 Loop time of 0.128433 on 1 procs for 436 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.480450825 -235.480451297 -235.480451297 Force two-norm initial, final = 0.0124057 1.46675e-10 Force max component initial, final = 0.00867767 1.1086e-10 Final line search alpha, max atom move = 1 1.1086e-10 Iterations, force evaluations = 436 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10039 | 0.10039 | 0.10039 | 0.0 | 78.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061033 | 0.0061033 | 0.0061033 | 0.0 | 4.75 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.05 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.29 Other | | 0.02151 | | | 16.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5802 ave 5802 max 5802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5802 Ave neighs/atom = 50.0172 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:00:35 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.90912 4.90912 4.90912 Created orthogonal box = (0 0 0) to (6.01242 3.47127 164.388) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.01656 6.94255 8.50285 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 2 1 43 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) = 4.337 | 4.337 | 4.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -234.58012 -234.58012 4649.0721 3333.998 3333.998 7279.2202 -234.58012 0 100 -235.3304 -235.3304 149.85464 253.15665 253.15665 -56.749382 -235.3304 0 200 -235.33174 -235.33174 21.588085 13.128652 13.128652 38.506952 -235.33174 0 300 -235.33225 -235.33225 -22.216525 -28.164486 -28.164486 -10.320603 -235.33225 0 400 -235.33696 -235.33696 26.168546 14.097064 14.097064 50.311509 -235.33696 0 500 -235.33761 -235.33761 -21.846657 -27.205278 -27.205278 -11.129413 -235.33761 0 600 -235.33785 -235.33785 -5.9927324 -1.2549957 -1.2549957 -15.468206 -235.33785 0 700 -235.338 -235.338 9.2440757 4.5048359 4.5048359 18.722555 -235.338 0 800 -235.33993 -235.33993 6.768807 3.0826713 3.0826713 14.141078 -235.33993 0 900 -235.34001 -235.34001 -10.358236 -12.865971 -12.865971 -5.3427653 -235.34001 0 1000 -235.34007 -235.34007 -3.9599939 -1.1361912 -1.1361912 -9.6075995 -235.34007 0 1100 -235.34045 -235.34045 -4.0028281 -7.9707278 -7.9707278 3.9329714 -235.34045 0 1200 -235.34051 -235.34051 3.921181 5.8588731 5.8588731 0.045796613 -235.34051 0 1300 -235.34056 -235.34056 -8.2738089 -7.8435026 -7.8435026 -9.1344215 -235.34056 0 1400 -235.34062 -235.34062 -3.885122 -8.2714161 -8.2714161 4.8874662 -235.34062 0 1500 -235.34067 -235.34067 3.8053871 5.7210159 5.7210159 -0.025870546 -235.34067 0 1600 -235.34072 -235.34072 -8.0216608 -7.5767171 -7.5767171 -8.9115482 -235.34072 0 1700 -235.34077 -235.34077 -3.7756294 -8.0315608 -8.0315608 4.7362333 -235.34077 0 1800 -235.34082 -235.34082 3.6729749 5.5451563 5.5451563 -0.071387887 -235.34082 0 1900 -235.34087 -235.34087 -7.8052137 -7.3595776 -7.3595776 -8.696486 -235.34087 0 2000 -235.34091 -235.34091 -3.6553474 -7.7778624 -7.7778624 4.5896828 -235.34091 0 2100 -235.34096 -235.34096 3.5604843 5.3992521 5.3992521 -0.11705121 -235.34096 0 2200 -235.34101 -235.34101 -7.6192918 -7.1792118 -7.1792118 -8.4994519 -235.34101 0 2300 -235.34105 -235.34105 -3.5598881 -7.568756 -7.568756 4.4578476 -235.34105 0 2400 -235.3411 -235.3411 3.4466619 5.2459181 5.2459181 -0.15185042 -235.3411 0 2500 -235.34114 -235.34114 -7.4389937 -7.0056439 -7.0056439 -8.3056932 -235.34114 0 2600 -235.34118 -235.34118 -3.4717952 -7.3747205 -7.3747205 4.3340554 -235.34118 0 2700 -235.34122 -235.34122 3.3406634 5.1008151 5.1008151 -0.17963998 -235.34122 0 2800 -235.34127 -235.34127 -7.2709333 -6.845268 -6.845268 -8.1222638 -235.34127 0 2900 -235.34131 -235.34131 -3.3724644 -7.1683458 -7.1683458 4.2192984 -235.34131 0 3000 -235.34135 -235.34135 3.247159 4.9790349 4.9790349 -0.21659292 -235.34135 0 3100 -235.34139 -235.34139 -7.099566 -6.672028 -6.672028 -7.9546421 -235.34139 0 3200 -235.34142 -235.34142 -3.2892062 -6.9863818 -6.9863818 4.1051449 -235.34142 0 3300 -235.34146 -235.34146 3.1534434 4.8519044 4.8519044 -0.2434787 -235.34146 0 3400 -235.3415 -235.3415 -6.9447488 -6.5229358 -6.5229358 -7.7883749 -235.3415 0 3500 -235.34154 -235.34154 -3.2113384 -6.8181009 -6.8181009 4.0021865 -235.34154 0 3600 -235.34157 -235.34157 3.064948 4.7312845 4.7312845 -0.26772514 -235.34157 0 3700 -235.34161 -235.34161 -6.7976805 -6.3817194 -6.3817194 -7.6296028 -235.34161 0 3800 -235.34164 -235.34164 -3.1378211 -6.6592715 -6.6592715 3.9050797 -235.34164 0 3900 -235.34168 -235.34168 2.9815172 4.6182728 4.6182728 -0.29199415 -235.34168 0 4000 -235.34171 -235.34171 -6.645579 -6.2283432 -6.2283432 -7.4800507 -235.34171 0 4100 -235.34175 -235.34175 -3.047531 -6.4760536 -6.4760536 3.8095144 -235.34175 0 4200 -235.34178 -235.34178 2.9124269 4.5306784 4.5306784 -0.32407611 -235.34178 0 4300 -235.34181 -235.34181 -6.4943756 -6.0758661 -6.0758661 -7.3313944 -235.34181 0 4400 -235.34184 -235.34184 -2.9373372 -6.2641425 -6.2641425 3.7162732 -235.34184 0 4500 -235.34188 -235.34188 2.8593386 4.4621784 4.4621784 -0.34634079 -235.34188 0 4600 -235.34191 -235.34191 -6.3362505 -5.9135953 -5.9135953 -7.181561 -235.34191 0 4700 -235.34194 -235.34194 -2.8307583 -6.0589459 -6.0589459 3.6256167 -235.34194 0 4800 -235.34197 -235.34197 2.8077787 4.3962624 4.3962624 -0.36918868 -235.34197 0 4900 -235.342 -235.342 -6.1871963 -5.7608983 -5.7608983 -7.0397923 -235.342 0 5000 -235.34203 -235.34203 -2.7321795 -5.8677194 -5.8677194 3.5389002 -235.34203 0 5003 -235.34203 -235.34203 -3.0238766 -0.93102726 -0.93102726 -7.2095752 -235.34203 0 Loop time of 3.42974 on 1 procs for 5003 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -234.580123161 -235.342027335 -235.342027521 Force two-norm initial, final = 18.9023 0.0187028 Force max component initial, final = 15.5878 0.0154189 Final line search alpha, max atom move = 0.332027 0.00511948 Iterations, force evaluations = 5003 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2021 | 1.2021 | 1.2021 | 0.0 | 35.05 Neigh | 1.6813 | 1.6813 | 1.6813 | 0.0 | 49.02 Comm | 0.24775 | 0.24775 | 0.24775 | 0.0 | 7.22 Output | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2977 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5779 ave 5779 max 5779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5779 Ave neighs/atom = 49.819 Neighbor list builds = 8394 Dangerous builds = 7595 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 5003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5003 -235.30421 -235.30421 -1415.2074 -1140.6136 -1173.2876 -1931.7211 -235.30421 0 5100 -235.45933 -235.45933 -76.874563 -37.696962 -33.93823 -158.9885 -235.45933 0 5200 -235.47193 -235.47193 -17.367454 -8.5516655 -8.0185558 -35.532141 -235.47193 0 5300 -235.47277 -235.47277 21.049093 16.448246 16.168486 30.530548 -235.47277 0 5400 -235.47321 -235.47321 -26.699077 -33.377144 -33.76177 -12.958316 -235.47321 0 5500 -235.4736 -235.4736 -13.709625 -6.7372664 -6.3240583 -28.067549 -235.4736 0 5600 -235.47395 -235.47395 19.382827 16.654027 16.487531 25.006924 -235.47395 0 5700 -235.47428 -235.47428 -23.297511 -29.140157 -29.472574 -11.279801 -235.47428 0 5800 -235.47458 -235.47458 -11.834215 -5.8490112 -5.498133 -24.155502 -235.47458 0 5900 -235.47486 -235.47486 16.489872 12.43406 12.19391 24.841647 -235.47486 0 6000 -235.47511 -235.47511 -17.820329 -22.593921 -22.862498 -8.0045681 -235.47511 0 6100 -235.47535 -235.47535 -11.211684 -4.6811696 -4.3052883 -24.648594 -235.47535 0 6200 -235.47557 -235.47557 14.711769 11.080514 10.870026 22.184766 -235.47557 0 6300 -235.47577 -235.47577 -16.138478 -20.464739 -20.704305 -7.2463885 -235.47577 0 6400 -235.47597 -235.47597 -10.057894 -4.0252785 -3.6819362 -22.466468 -235.47597 0 6500 -235.47615 -235.47615 13.779095 11.476391 11.342233 18.518661 -235.47615 0 6600 -235.47632 -235.47632 -14.662596 -18.580327 -18.796155 -6.611307 -235.47632 0 6700 -235.47648 -235.47648 -8.5721275 -4.3038171 -4.0613477 -17.351218 -235.47648 0 6800 -235.47663 -235.47663 12.345795 10.214448 10.091226 16.731711 -235.47663 0 6900 -235.47677 -235.47677 -14.92624 -18.748045 -18.957634 -7.073042 -235.47677 0 7000 -235.4769 -235.4769 -8.1539335 -3.8531581 -3.6101467 -16.998496 -235.4769 0 7100 -235.47702 -235.47702 11.292794 9.3039979 9.1898801 15.384505 -235.47702 0 7200 -235.47714 -235.47714 -12.305648 -15.573761 -15.751261 -5.5919208 -235.47714 0 7300 -235.47726 -235.47726 -7.5933408 -3.0699193 -2.8172972 -16.892806 -235.47726 0 7400 -235.47736 -235.47736 10.162289 8.1969039 8.0857959 14.204168 -235.47736 0 7500 -235.47747 -235.47747 -11.582955 -14.692978 -14.860305 -5.195583 -235.47747 0 7600 -235.47756 -235.47756 -7.0959245 -2.985001 -2.7577642 -15.545008 -235.47756 0 7700 -235.47765 -235.47765 9.2850939 6.937732 6.8071216 14.110428 -235.47765 0 7800 -235.47774 -235.47774 -10.770912 -13.663062 -13.817231 -4.8324423 -235.47774 0 7900 -235.47782 -235.47782 -6.4454254 -3.0341519 -2.8473248 -13.4548 -235.47782 0 8000 -235.4779 -235.4779 8.8521221 7.2054832 7.1142671 12.236616 -235.4779 0 8100 -235.47798 -235.47798 -10.854346 -13.653099 -13.800633 -5.1093069 -235.47798 0 8200 -235.47805 -235.47805 -6.0387221 -2.8043937 -2.6291127 -12.68266 -235.47805 0 8300 -235.47812 -235.47812 8.233228 6.6852384 6.6005607 11.413885 -235.47812 0 8400 -235.47819 -235.47819 -10.116584 -12.731444 -12.867751 -4.7505554 -235.47819 0 8500 -235.47825 -235.47825 -5.6573812 -2.6136928 -2.4509683 -11.907482 -235.47825 0 8600 -235.47831 -235.47831 7.6933819 6.2328987 6.1540298 10.693217 -235.47831 0 8700 -235.47837 -235.47837 -9.460522 -11.91183 -12.038145 -4.4315916 -235.47837 0 8800 -235.47843 -235.47843 -5.3170582 -2.442879 -2.2907188 -11.217577 -235.47843 0 8900 -235.47848 -235.47848 7.1942388 5.8141316 5.7403391 10.028246 -235.47848 0 9000 -235.47853 -235.47853 -8.8603446 -11.16345 -11.280984 -4.1365994 -235.47853 0 9100 -235.47858 -235.47858 -5.009133 -2.2857557 -2.1428952 -10.598748 -235.47858 0 9200 -235.47863 -235.47863 6.7507617 5.4405028 5.3710972 9.4406852 -235.47863 0 9300 -235.47867 -235.47867 -7.8263173 -9.9320595 -10.038582 -3.5083108 -235.47867 0 9400 -235.47872 -235.47872 -4.7917715 -2.0086536 -1.8641186 -10.502542 -235.47872 0 9500 -235.47876 -235.47876 6.2423177 4.7455727 4.6674434 9.313937 -235.47876 0 9600 -235.4788 -235.4788 -7.4634164 -9.4712438 -9.5717009 -3.3473044 -235.4788 0 9700 -235.47884 -235.47884 -4.5773263 -1.7520121 -1.6067717 -10.373195 -235.47884 0 9800 -235.47888 -235.47888 5.241211 3.2876646 3.1871628 9.2488056 -235.47888 0 9900 -235.47892 -235.47892 -6.7096716 -8.4498805 -8.5363243 -3.1428101 -235.47892 0 10000 -235.47895 -235.47895 -4.2689563 -1.52928 -1.3891109 -9.8884779 -235.47895 0 10100 -235.47899 -235.47899 5.7173276 4.3574834 4.2874454 8.5070541 -235.47899 0 10200 -235.47902 -235.47902 -6.2903804 -8.0315972 -8.117502 -2.722042 -235.47902 0 10300 -235.4801 -235.4801 2.0063578 1.8457138 1.8313079 2.3420518 -235.4801 0 10400 -235.48034 -235.48034 -8.1121312 -5.120379 -4.9749367 -14.241078 -235.48034 0 10500 -235.48038 -235.48038 2.9542833 1.7747559 1.7144388 5.3736552 -235.48038 0 10600 -235.4804 -235.4804 1.0517813 0.81574169 0.80850611 1.531096 -235.4804 0 10700 -235.48043 -235.48043 -0.26460594 -0.14517837 -0.13701312 -0.51162632 -235.48043 0 10800 -235.48045 -235.48045 -0.051846545 -0.1619576 -0.053616725 0.060034694 -235.48045 0 10900 -235.48045 -235.48045 -0.26648481 -0.45385636 -0.18129341 -0.16430467 -235.48045 0 11000 -235.48045 -235.48045 -1.0138407 -1.7557267 -1.236101 -0.049694363 -235.48045 0 11100 -235.48045 -235.48045 -0.068760663 -0.092958962 -0.063681947 -0.049641081 -235.48045 0 11200 -235.48045 -235.48045 0.16586905 0.39391255 0.034334882 0.069359701 -235.48045 0 11300 -235.48045 -235.48045 -0.060845023 -0.1570056 0.031420014 -0.056949486 -235.48045 0 11400 -235.48045 -235.48045 -0.084007798 -0.30292099 -0.090611139 0.14150873 -235.48045 0 11500 -235.48045 -235.48045 -0.29259842 -0.51984651 0.19476036 -0.55270911 -235.48045 0 11600 -235.48045 -235.48045 -0.030122611 -0.11691026 0.18600627 -0.15946384 -235.48045 0 11700 -235.48045 -235.48045 0.026923443 0.003127414 0.043529751 0.034113164 -235.48045 0 11800 -235.48045 -235.48045 -0.060244225 -0.050269694 -0.094250504 -0.036212476 -235.48045 0 11900 -235.48045 -235.48045 0.01813088 -0.026660043 -0.021928491 0.10298117 -235.48045 0 12000 -235.48045 -235.48045 0.024217757 0.056329046 0.0193408 -0.0030165761 -235.48045 0 12100 -235.48045 -235.48045 0.0044674245 0.0049135565 0.0059743859 0.0025143312 -235.48045 0 12200 -235.48045 -235.48045 -0.0041071458 -0.0040228545 -0.0034774804 -0.0048211023 -235.48045 0 12300 -235.48045 -235.48045 -0.005538481 -0.0050001409 -0.0056599581 -0.005955344 -235.48045 0 12400 -235.48045 -235.48045 0.0098447197 0.013073021 0.0091853781 0.0072757602 -235.48045 0 12500 -235.48045 -235.48045 0.0044072464 0.0035533714 0.0093682866 0.00030008117 -235.48045 0 12600 -235.48045 -235.48045 0.015953157 0.016348029 0.0098436481 0.021667795 -235.48045 0 12700 -235.48045 -235.48045 0.0055260881 0.0056782847 0.0059834329 0.0049165466 -235.48045 0 12800 -235.48045 -235.48045 -0.007804427 0.015945884 -0.024076907 -0.015282258 -235.48045 0 12900 -235.48045 -235.48045 -0.0054628394 -0.0075860241 -0.0020404054 -0.0067620885 -235.48045 0 13000 -235.48045 -235.48045 -0.0048202497 -0.014754944 0.0015666442 -0.0012724493 -235.48045 0 13081 -235.48045 -235.48045 4.9537012e-05 0.00011546441 6.0575647e-05 -2.7429017e-05 -235.48045 0 Loop time of 5.25104 on 1 procs for 8078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.304207767 -235.480454747 -235.480454747 Force two-norm initial, final = 5.47661 1.53826e-06 Force max component initial, final = 4.14738 2.66421e-07 Final line search alpha, max atom move = 0.5 1.33211e-07 Iterations, force evaluations = 8078 16152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0753 | 2.0753 | 2.0753 | 0.0 | 39.52 Neigh | 2.3243 | 2.3243 | 2.3243 | 0.0 | 44.26 Comm | 0.35741 | 0.35741 | 0.35741 | 0.0 | 6.81 Output | 0.0015023 | 0.0015023 | 0.0015023 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4925 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5788 ave 5788 max 5788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5788 Ave neighs/atom = 49.8966 Neighbor list builds = 10914 Dangerous builds = 10771 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13081 -235.31895 -235.31895 -251.22247 -696.10046 -169.04856 111.4816 -235.31895 0 13100 -235.32462 -235.32462 87.292768 7.4548484 65.331609 189.09185 -235.32462 0 13200 -235.33198 -235.33198 -75.628015 -102.58578 -85.27652 -39.021749 -235.33198 0 13300 -235.33406 -235.33406 -15.760132 1.998768 -9.8825422 -39.396621 -235.33406 0 13400 -235.3347 -235.3347 13.011746 1.1056612 8.2262082 29.70337 -235.3347 0 13500 -235.33496 -235.33496 6.3836052 10.610378 8.0266854 0.51375199 -235.33496 0 13600 -235.33504 -235.33504 -9.4968344 -8.1126769 -9.0330587 -11.344768 -235.33504 0 13700 -235.33509 -235.33509 -4.240191 -9.4124217 -6.5172476 3.2090963 -235.33509 0 13800 -235.33522 -235.33522 0.49165103 2.3994874 1.3722861 -2.2968204 -235.33522 0 13900 -235.33529 -235.33529 -4.3765995 -2.7624027 -4.5947745 -5.7726212 -235.33529 0 14000 -235.3353 -235.3353 -0.070629277 -0.059707648 0.029397374 -0.18157756 -235.3353 0 14100 -235.3353 -235.3353 -0.25641661 -0.19404729 -0.26631634 -0.30888619 -235.3353 0 14200 -235.3353 -235.3353 -0.33265506 -0.30087565 -0.38862483 -0.3084647 -235.3353 0 14300 -235.3353 -235.3353 0.015905431 0.01603462 -0.024784838 0.05646651 -235.3353 0 14400 -235.3353 -235.3353 0.042796088 0.027573478 0.050879073 0.049935713 -235.3353 0 14500 -235.3353 -235.3353 0.046261559 0.049614737 0.043307653 0.045862286 -235.3353 0 14545 -235.3353 -235.3353 1.9269157e-05 0.001672506 -0.0013029751 -0.00031172336 -235.3353 0 Loop time of 0.772075 on 1 procs for 1464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.31894553 -235.335295537 -235.335295537 Force two-norm initial, final = 1.57614 7.63656e-06 Force max component initial, final = 1.49063 3.58622e-06 Final line search alpha, max atom move = 1 3.58622e-06 Iterations, force evaluations = 1464 2927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3711 | 0.3711 | 0.3711 | 0.0 | 48.07 Neigh | 0.26662 | 0.26662 | 0.26662 | 0.0 | 34.53 Comm | 0.049266 | 0.049266 | 0.049266 | 0.0 | 6.38 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.03 Modify | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 0.18 Other | | 0.08342 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 1256 Dangerous builds = 1118 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14545 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14545 -235.33507 -235.33507 1.2920008 2.0793656 -0.76412995 2.5607668 -235.33507 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 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 : 14545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14545 -235.33507 -235.33507 1.2920008 2.0793656 -0.76412995 2.5607668 -235.33507 0 14600 -235.33507 -235.33507 -0.079427714 -0.088345125 -0.11313793 -0.036800091 -235.33507 0 14700 -235.33507 -235.33507 -0.024124934 -0.037996424 -0.010407544 -0.023970833 -235.33507 0 14800 -235.33507 -235.33507 -0.035768213 -0.0036601226 -0.045752031 -0.057892485 -235.33507 0 14900 -235.33507 -235.33507 -0.044678546 -0.05364696 -0.049607912 -0.030780766 -235.33507 0 14918 -235.33507 -235.33507 0.0081779352 0.0097098707 0.0054800967 0.0093438382 -235.33507 0 Loop time of 0.113607 on 1 procs for 373 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335072077 -235.335073169 -235.335073169 Force two-norm initial, final = 0.00744094 3.47146e-05 Force max component initial, final = 0.00548202 2.07863e-05 Final line search alpha, max atom move = 1 2.07863e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087517 | 0.087517 | 0.087517 | 0.0 | 77.04 Neigh | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.93 Comm | 0.0055451 | 0.0055451 | 0.0055451 | 0.0 | 4.88 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.06 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.31 Other | | 0.01906 | | | 16.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 50.2931 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14918 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14918 -235.335 -235.335 0.43280435 0.69322411 -0.24847462 0.85366355 -235.335 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 14918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14918 -235.335 -235.335 0.43280435 0.69322411 -0.24847462 0.85366355 -235.335 0 15000 -235.335 -235.335 0.0094410778 0.012040093 0.0044658933 0.011817247 -235.335 0 15100 -235.335 -235.335 0.0049000886 0.0055670535 0.0052766473 0.003856565 -235.335 0 15200 -235.335 -235.335 0.0024895429 0.0039529509 0.0019115134 0.0016041644 -235.335 0 15300 -235.335 -235.335 -0.0013367128 -0.0014023227 -0.0013459087 -0.0012619069 -235.335 0 15400 -235.335 -235.335 8.8456677e-05 7.8498876e-05 8.4337948e-05 0.00010253321 -235.335 0 15500 -235.335 -235.335 1.9969692e-05 1.0786968e-05 1.653922e-05 3.2582888e-05 -235.335 0 15600 -235.335 -235.335 9.3365953e-06 -7.2497121e-08 2.5899676e-06 2.5492315e-05 -235.335 0 15643 -235.335 -235.335 -3.4660144e-05 -3.4178052e-05 -2.6819633e-05 -4.2982748e-05 -235.335 0 Loop time of 0.237208 on 1 procs for 725 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 = -235.334999368 -235.334999494 -235.334999494 Force two-norm initial, final = 0.00247903 1.3088e-07 Force max component initial, final = 0.00182751 9.2017e-08 Final line search alpha, max atom move = 1 9.2017e-08 Iterations, force evaluations = 725 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18496 | 0.18496 | 0.18496 | 0.0 | 77.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011412 | 0.011412 | 0.011412 | 0.0 | 4.81 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.06 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.29 Other | | 0.04002 | | | 16.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15643 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15643 -235.33507 -235.33507 -0.43346343 -0.69785556 0.2576558 -0.86019052 -235.33507 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 15643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15643 -235.33507 -235.33507 -0.43346343 -0.69785556 0.2576558 -0.86019052 -235.33507 0 15700 -235.33507 -235.33507 -0.12955023 -0.10240531 -0.12119457 -0.16505081 -235.33507 0 15800 -235.33507 -235.33507 0.0008504254 -0.0028930176 0.00023318465 0.0052111092 -235.33507 0 15900 -235.33507 -235.33507 0.00030838994 0.0017956994 -0.001236118 0.00036558842 -235.33507 0 15939 -235.33507 -235.33507 -0.00062226693 0.00033714227 -0.00031494149 -0.0018890016 -235.33507 0 Loop time of 0.0912969 on 1 procs for 296 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 = -235.335074053 -235.335074176 -235.335074176 Force two-norm initial, final = 0.0024994 5.47044e-06 Force max component initial, final = 0.00184149 4.04397e-06 Final line search alpha, max atom move = 1 4.04397e-06 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071209 | 0.071209 | 0.071209 | 0.0 | 78.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044031 | 0.0044031 | 0.0044031 | 0.0 | 4.82 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.06 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.28 Other | | 0.01537 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15939 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15939 -235.33502 -235.33502 0.32840714 0.5295168 -0.19294775 0.64865239 -235.33502 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 15939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15939 -235.33502 -235.33502 0.32840714 0.5295168 -0.19294775 0.64865239 -235.33502 0 16000 -235.33502 -235.33502 0.0071029312 0.023736163 -0.0035475386 0.0011201692 -235.33502 0 16086 -235.33502 -235.33502 0.0033874387 0.011698705 0.00017148245 -0.001707871 -235.33502 0 Loop time of 0.0424151 on 1 procs for 147 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335018215 -235.335018285 -235.335018285 Force two-norm initial, final = 0.00188888 2.84409e-05 Force max component initial, final = 0.00138863 2.50444e-05 Final line search alpha, max atom move = 1 2.50444e-05 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033108 | 0.033108 | 0.033108 | 0.0 | 78.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020385 | 0.0020385 | 0.0020385 | 0.0 | 4.81 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.31 Other | | 0.007114 | | | 16.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16086 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16086 -235.335 -235.335 0.10548906 0.17652711 -0.064675333 0.20461541 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 16086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16086 -235.335 -235.335 0.10548906 0.17652711 -0.064675333 0.20461541 -235.335 0 16100 -235.335 -235.335 0.0019809213 -0.0014140408 -0.0088731999 0.016230005 -235.335 0 16200 -235.335 -235.335 -5.0453122e-05 -7.7111673e-05 2.5843755e-05 -0.00010009145 -235.335 0 16300 -235.335 -235.335 -1.4554028e-08 -2.0943446e-07 -1.042654e-08 1.7619891e-07 -235.335 0 16398 -235.335 -235.335 1.4380572e-09 4.8316164e-09 -9.9368822e-10 4.7624342e-10 -235.335 0 Loop time of 0.0997272 on 1 procs for 312 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 = -235.334999487 -235.334999494 -235.334999494 Force two-norm initial, final = 0.000609904 1.30263e-11 Force max component initial, final = 0.000438039 1.03435e-11 Final line search alpha, max atom move = 1 1.03435e-11 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077724 | 0.077724 | 0.077724 | 0.0 | 77.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048473 | 0.0048473 | 0.0048473 | 0.0 | 4.86 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.05 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.28 Other | | 0.01683 | | | 16.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16398 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16398 -235.33502 -235.33502 -0.099384278 -0.1604586 0.063123962 -0.2008182 -235.33502 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 16398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16398 -235.33502 -235.33502 -0.099384278 -0.1604586 0.063123962 -0.2008182 -235.33502 0 16400 -235.33502 -235.33502 -0.013634066 -0.021435346 -0.030584029 0.011117178 -235.33502 0 16464 -235.33502 -235.33502 -0.0051889657 -0.0082985382 -0.0034610604 -0.0038072986 -235.33502 0 Loop time of 0.0165889 on 1 procs for 66 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335017775 -235.335017782 -235.335017782 Force two-norm initial, final = 0.000582135 2.26267e-05 Force max component initial, final = 0.00042991 1.77655e-05 Final line search alpha, max atom move = 1 1.77655e-05 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013103 | 0.013103 | 0.013103 | 0.0 | 78.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 4.78 Output | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.05 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.25 Other | | 0.002644 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16464 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16464 -235.335 -235.335 0.069799131 0.11274971 -0.05101023 0.14765791 -235.335 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 16464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16464 -235.335 -235.335 0.069799131 0.11274971 -0.05101023 0.14765791 -235.335 0 16500 -235.335 -235.335 0.0067270399 0.02102495 -0.012777171 0.011933341 -235.335 0 16600 -235.335 -235.335 0.0078225346 0.010927309 0.0050333985 0.0075068964 -235.335 0 16700 -235.335 -235.335 0.0014832557 0.003674126 -0.0027491238 0.003524765 -235.335 0 16733 -235.335 -235.335 -0.0018100079 0.00053023437 -0.00425789 -0.0017023682 -235.335 0 Loop time of 0.0798481 on 1 procs for 269 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 = -235.335003998 -235.335004002 -235.335004002 Force two-norm initial, final = 0.000423897 1.04326e-05 Force max component initial, final = 0.000316105 9.11528e-06 Final line search alpha, max atom move = 1 9.11528e-06 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062547 | 0.062547 | 0.062547 | 0.0 | 78.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038126 | 0.0038126 | 0.0038126 | 0.0 | 4.77 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.06 Modify | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.28 Other | | 0.01322 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16733 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16733 -235.335 -235.335 0.022446672 0.039710508 -0.019821325 0.047450832 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 16733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16733 -235.335 -235.335 0.022446672 0.039710508 -0.019821325 0.047450832 -235.335 0 16780 -235.335 -235.335 1.7125393e-05 3.4825018e-05 7.8393243e-06 8.711836e-06 -235.335 0 Loop time of 0.011909 on 1 procs for 47 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 = -235.334999494 -235.334999494 -235.334999494 Force two-norm initial, final = 0.000142492 3.78353e-07 Force max component initial, final = 0.000101582 1.12445e-07 Final line search alpha, max atom move = 0.5 5.62226e-08 Iterations, force evaluations = 47 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0093565 | 0.0093565 | 0.0093565 | 0.0 | 78.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 4.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.25 Other | | 0.001943 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16780 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16780 -235.335 -235.335 -0.025591687 -0.0413307 0.016440448 -0.051884807 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 16780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16780 -235.335 -235.335 -0.025591687 -0.0413307 0.016440448 -0.051884807 -235.335 0 16800 -235.335 -235.335 -0.0020659647 -0.0020978751 -0.00063463529 -0.0034653838 -235.335 0 16900 -235.335 -235.335 -9.0209567e-05 -0.00010593818 -7.7879677e-05 -8.6810842e-05 -235.335 0 16929 -235.335 -235.335 4.4958307e-05 3.5441563e-05 5.0684578e-05 4.8748778e-05 -235.335 0 Loop time of 0.049439 on 1 procs for 149 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335004253 -235.335004254 -235.335004254 Force two-norm initial, final = 0.000150256 1.68759e-07 Force max component initial, final = 0.000111075 1.08505e-07 Final line search alpha, max atom move = 1 1.08505e-07 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038737 | 0.038737 | 0.038737 | 0.0 | 78.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023477 | 0.0023477 | 0.0023477 | 0.0 | 4.75 Output | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.05 Modify | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.28 Other | | 0.008192 | | | 16.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16929 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16929 -235.335 -235.335 0.019083433 0.03078696 -0.012164479 0.038627818 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 16929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16929 -235.335 -235.335 0.019083433 0.03078696 -0.012164479 0.038627818 -235.335 0 17000 -235.335 -235.335 -6.4785001e-06 0.00031233284 -0.00025984705 -7.192129e-05 -235.335 0 17025 -235.335 -235.335 -5.7175742e-05 -6.4180913e-05 -5.4237964e-05 -5.3108348e-05 -235.335 0 Loop time of 0.030777 on 1 procs for 96 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335000715 -235.335000715 -235.335000715 Force two-norm initial, final = 0.00011189 2.18668e-07 Force max component initial, final = 8.26942e-05 1.37398e-07 Final line search alpha, max atom move = 1 1.37398e-07 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024032 | 0.024032 | 0.024032 | 0.0 | 78.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014472 | 0.0014472 | 0.0014472 | 0.0 | 4.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.07 Modify | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.27 Other | | 0.005192 | | | 16.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17025 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17025 -235.335 -235.335 0.0065142415 0.010550453 -0.0042708979 0.01326317 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 17025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17025 -235.335 -235.335 0.0065142415 0.010550453 -0.0042708979 0.01326317 -235.335 0 17100 -235.335 -235.335 -3.4914778e-05 -3.2342975e-05 -3.3558719e-05 -3.8842641e-05 -235.335 0 17151 -235.335 -235.335 8.4730246e-06 1.0651178e-05 9.3533678e-06 5.4145283e-06 -235.335 0 Loop time of 0.0469301 on 1 procs for 126 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334999494 -235.334999494 -235.334999494 Force two-norm initial, final = 3.84495e-05 3.28207e-08 Force max component initial, final = 2.83937e-05 2.2802e-08 Final line search alpha, max atom move = 1 2.2802e-08 Iterations, force evaluations = 126 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03629 | 0.03629 | 0.03629 | 0.0 | 77.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022838 | 0.0022838 | 0.0022838 | 0.0 | 4.87 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Modify | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.28 Other | | 0.008208 | | | 17.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17151 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17151 -235.335 -235.335 -0.00588623 -0.0095109879 0.0037919001 -0.011939602 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 17151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17151 -235.335 -235.335 -0.00588623 -0.0095109879 0.0037919001 -0.011939602 -235.335 0 17200 -235.335 -235.335 2.6883893e-05 -3.5418451e-05 -5.5446429e-05 0.00017151656 -235.335 0 17300 -235.335 -235.335 8.0459888e-05 5.637767e-05 8.6089653e-05 9.8912342e-05 -235.335 0 17346 -235.335 -235.335 4.0461526e-05 5.3156823e-05 4.9247789e-05 1.8979966e-05 -235.335 0 Loop time of 0.0524731 on 1 procs for 195 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 = -235.335000589 -235.33500059 -235.33500059 Force two-norm initial, final = 3.45979e-05 1.60605e-07 Force max component initial, final = 2.55602e-05 1.13798e-07 Final line search alpha, max atom move = 1 1.13798e-07 Iterations, force evaluations = 195 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041266 | 0.041266 | 0.041266 | 0.0 | 78.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024981 | 0.0024981 | 0.0024981 | 0.0 | 4.76 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.06 Modify | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.23 Other | | 0.008557 | | | 16.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17346 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17346 -235.335 -235.335 0.0045461229 0.0073310373 -0.0028418935 0.0091492251 -235.335 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 17346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17346 -235.335 -235.335 0.0045461229 0.0073310373 -0.0028418935 0.0091492251 -235.335 0 17400 -235.335 -235.335 3.4574341e-06 -8.0057617e-06 1.4127272e-05 4.2507919e-06 -235.335 0 17407 -235.335 -235.335 1.3179245e-06 -3.6779553e-06 1.9416991e-06 5.6900298e-06 -235.335 0 Loop time of 0.0217991 on 1 procs for 61 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334999752 -235.334999752 -235.334999752 Force two-norm initial, final = 2.65307e-05 2.49401e-08 Force max component initial, final = 1.95866e-05 1.21812e-08 Final line search alpha, max atom move = 0.5 6.09059e-09 Iterations, force evaluations = 61 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01704 | 0.01704 | 0.01704 | 0.0 | 78.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 4.63 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.07 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.30 Other | | 0.003669 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17407 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17407 -235.335 -235.335 0.0013904183 0.0022401148 -0.00088942091 0.0028205611 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 17407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17407 -235.335 -235.335 0.0013904183 0.0022401148 -0.00088942091 0.0028205611 -235.335 0 17477 -235.335 -235.335 -8.0665541e-08 9.4957315e-07 2.8776217e-07 -1.4793319e-06 -235.335 0 Loop time of 0.019469 on 1 procs for 70 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334999494 -235.334999494 -235.334999494 Force two-norm initial, final = 8.15918e-06 1.62405e-08 Force max component initial, final = 6.03824e-06 3.77358e-09 Final line search alpha, max atom move = 0.5 1.88679e-09 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015339 | 0.015339 | 0.015339 | 0.0 | 78.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 4.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.29 Other | | 0.003164 | | | 16.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17477 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17477 -235.335 -235.335 -0.0017274886 -0.0027893113 0.0011087433 -0.0035018979 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 17477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17477 -235.335 -235.335 -0.0017274886 -0.0027893113 0.0011087433 -0.0035018979 -235.335 0 17500 -235.335 -235.335 -0.00014194438 -0.00010519307 -0.00026590889 -5.4731172e-05 -235.335 0 17513 -235.335 -235.335 -1.1798564e-07 -3.2473367e-07 -3.8089212e-07 3.5166887e-07 -235.335 0 Loop time of 0.0103071 on 1 procs for 36 steps with 116 atoms 116.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334999815 -235.334999815 -235.334999815 Force two-norm initial, final = 1.01443e-05 4.00996e-08 Force max component initial, final = 7.49684e-06 1.11997e-08 Final line search alpha, max atom move = 0.5 5.59986e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080881 | 0.0080881 | 0.0080881 | 0.0 | 78.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 5.11 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.13 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.28 Other | | 0.00165 | | | 16.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17513 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17513 -235.335 -235.335 0.0012531537 0.0020240649 -0.00080458288 0.002539979 -235.335 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 17513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17513 -235.335 -235.335 0.0012531537 0.0020240649 -0.00080458288 0.002539979 -235.335 0 17600 -235.335 -235.335 1.2698024e-07 1.020702e-06 9.4585394e-07 -1.5856152e-06 -235.335 0 17700 -235.335 -235.335 -1.1410639e-06 -1.4507464e-07 5.1144149e-09 -3.2832315e-06 -235.335 0 17800 -235.335 -235.335 -5.0045792e-07 -5.505487e-07 -5.7798152e-07 -3.7284355e-07 -235.335 0 17900 -235.335 -235.335 -1.6404257e-07 -1.6339266e-07 -9.570449e-08 -2.3303057e-07 -235.335 0 17917 -235.335 -235.335 9.592326e-08 1.093634e-07 1.4517162e-07 3.3234758e-08 -235.335 0 Loop time of 0.131531 on 1 procs for 404 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334999582 -235.334999582 -235.334999582 Force two-norm initial, final = 7.361e-06 3.98271e-10 Force max component initial, final = 5.43757e-06 3.10783e-10 Final line search alpha, max atom move = 1 3.10783e-10 Iterations, force evaluations = 404 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10263 | 0.10263 | 0.10263 | 0.0 | 78.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063202 | 0.0063202 | 0.0063202 | 0.0 | 4.81 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.06 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.28 Other | | 0.02214 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17917 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17917 -235.335 -235.335 0.00047423716 0.00076598346 -0.00030410475 0.00096083278 -235.335 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 17917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17917 -235.335 -235.335 0.00047423716 0.00076598346 -0.00030410475 0.00096083278 -235.335 0 18000 -235.335 -235.335 -2.7702992e-06 -3.0749225e-06 -3.6325971e-06 -1.6033781e-06 -235.335 0 18040 -235.335 -235.335 -4.8362192e-07 7.3234642e-07 -2.0264239e-07 -1.9805698e-06 -235.335 0 Loop time of 0.0415459 on 1 procs for 123 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334999494 -235.334999494 -235.334999494 Force two-norm initial, final = 2.78437e-06 4.826e-09 Force max component initial, final = 2.05695e-06 4.23999e-09 Final line search alpha, max atom move = 1 4.23999e-09 Iterations, force evaluations = 123 245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032407 | 0.032407 | 0.032407 | 0.0 | 78.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019486 | 0.0019486 | 0.0019486 | 0.0 | 4.69 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.05 Modify | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.28 Other | | 0.007054 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18040 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18040 -235.335 -235.335 -0.00030546874 -0.0004919064 0.00019550254 -0.00062000236 -235.335 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 18040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18040 -235.335 -235.335 -0.00030546874 -0.0004919064 0.00019550254 -0.00062000236 -235.335 0 18100 -235.335 -235.335 1.1834817e-06 1.1507123e-06 1.2035011e-06 1.1962318e-06 -235.335 0 18200 -235.335 -235.335 6.1789369e-07 1.8827644e-06 1.5163468e-07 -1.8071799e-07 -235.335 0 18204 -235.335 -235.335 2.5935066e-07 3.8833376e-07 4.4279691e-07 -5.3078695e-08 -235.335 0 Loop time of 0.0467761 on 1 procs for 164 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334999551 -235.334999551 -235.334999551 Force two-norm initial, final = 1.79319e-06 1.30077e-09 Force max component initial, final = 1.3273e-06 9.47937e-10 Final line search alpha, max atom move = 1 9.47937e-10 Iterations, force evaluations = 164 327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036665 | 0.036665 | 0.036665 | 0.0 | 78.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002208 | 0.002208 | 0.002208 | 0.0 | 4.72 Output | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.06 Modify | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.30 Other | | 0.007734 | | | 16.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18204 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18204 -235.335 -235.335 0.00025014281 0.00040402187 -0.00015990411 0.00050631065 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 18204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18204 -235.335 -235.335 0.00025014281 0.00040402187 -0.00015990411 0.00050631065 -235.335 0 18220 -235.335 -235.335 2.4295108e-08 6.4134091e-07 -1.1246935e-06 5.5623787e-07 -235.335 0 Loop time of 0.00421882 on 1 procs for 16 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334999504 -235.334999504 -235.334999504 Force two-norm initial, final = 1.46753e-06 2.6144e-08 Force max component initial, final = 1.08391e-06 5.94162e-09 Final line search alpha, max atom move = 0.5 2.97081e-09 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0033178 | 0.0033178 | 0.0033178 | 0.0 | 78.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.30 Other | | 0.000659 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18220 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18220 -235.335 -235.335 5.512612e-05 8.9646643e-05 -3.6482854e-05 0.00011221457 -235.335 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 18220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18220 -235.335 -235.335 5.512612e-05 8.9646643e-05 -3.6482854e-05 0.00011221457 -235.335 0 18226 -235.335 -235.335 2.4113513e-06 2.600505e-06 2.3822608e-06 2.2512883e-06 -235.335 0 Loop time of 0.00236511 on 1 procs for 6 steps with 116 atoms 169.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334999494 -235.334999494 -235.334999494 Force two-norm initial, final = 3.28541e-07 3.12424e-08 Force max component initial, final = 2.40228e-07 9.03307e-09 Final line search alpha, max atom move = 0.5 4.51654e-09 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018084 | 0.0018084 | 0.0018084 | 0.0 | 76.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 5.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.26 Other | | 0.000432 | | | 18.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18226 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18226 -235.335 -235.335 -0.0001372683 -0.00022302234 9.2012958e-05 -0.00028079554 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 18226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18226 -235.335 -235.335 -0.0001372683 -0.00022302234 9.2012958e-05 -0.00028079554 -235.335 0 18300 -235.335 -235.335 -1.7606853e-07 7.7261964e-08 4.3570584e-07 -1.0411734e-06 -235.335 0 18400 -235.335 -235.335 4.7664272e-08 3.0377704e-07 2.4179903e-07 -4.0258326e-07 -235.335 0 18500 -235.335 -235.335 2.1841732e-08 3.8785303e-08 1.9495474e-08 7.2444186e-09 -235.335 0 Loop time of 0.0897861 on 1 procs for 274 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.33499952 -235.33499952 -235.33499952 Force two-norm initial, final = 8.15704e-07 9.54727e-11 Force max component initial, final = 6.01125e-07 8.30314e-11 Final line search alpha, max atom move = 1 8.30314e-11 Iterations, force evaluations = 274 547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069977 | 0.069977 | 0.069977 | 0.0 | 77.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043771 | 0.0043771 | 0.0043771 | 0.0 | 4.88 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.04 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.32 Other | | 0.01511 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18500 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18500 -235.335 -235.335 9.4209373e-05 0.00015217873 -6.0419447e-05 0.00019086883 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 18500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18500 -235.335 -235.335 9.4209373e-05 0.00015217873 -6.0419447e-05 0.00019086883 -235.335 0 18563 -235.335 -235.335 1.0278484e-06 2.9800593e-08 5.5602801e-07 2.4977165e-06 -235.335 0 Loop time of 0.017556 on 1 procs for 63 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334999502 -235.334999502 -235.334999502 Force two-norm initial, final = 5.53138e-07 5.55103e-09 Force max component initial, final = 4.08611e-07 5.3471e-09 Final line search alpha, max atom move = 1 5.3471e-09 Iterations, force evaluations = 63 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013816 | 0.013816 | 0.013816 | 0.0 | 78.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 4.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.26 Other | | 0.002866 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18563 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18563 -235.335 -235.335 4.6519987e-05 7.3512697e-05 -2.8635717e-05 9.4682982e-05 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 18563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18563 -235.335 -235.335 4.6519987e-05 7.3512697e-05 -2.8635717e-05 9.4682982e-05 -235.335 0 18580 -235.335 -235.335 9.565176e-09 2.0345932e-08 -2.7056224e-08 3.540582e-08 -235.335 0 Loop time of 0.00506091 on 1 procs for 17 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334999494 -235.334999494 -235.334999494 Force two-norm initial, final = 2.70792e-07 4.02822e-09 Force max component initial, final = 2.02697e-07 1.0573e-09 Final line search alpha, max atom move = 0.5 5.28652e-10 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0039711 | 0.0039711 | 0.0039711 | 0.0 | 78.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 4.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.23 Other | | 0.0008411 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18580 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18580 -235.335 -235.335 -3.1936614e-06 -5.1537873e-06 2.0284169e-06 -6.4556138e-06 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 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 : 18580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18580 -235.335 -235.335 -3.1936614e-06 -5.1537873e-06 2.0284169e-06 -6.4556138e-06 -235.335 0 18600 -235.335 -235.335 -1.6658074e-07 -1.7288242e-07 -3.696292e-08 -2.8989686e-07 -235.335 0 18631 -235.335 -235.335 1.3432111e-08 6.4007952e-08 -3.347348e-08 9.7618618e-09 -235.335 0 Loop time of 0.016396 on 1 procs for 51 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 = -235.334999495 -235.334999495 -235.334999495 Force two-norm initial, final = 1.9151e-08 3.99471e-10 Force max component initial, final = 1.38201e-08 1.37028e-10 Final line search alpha, max atom move = 0.5 6.85139e-11 Iterations, force evaluations = 51 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012808 | 0.012808 | 0.012808 | 0.0 | 78.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 4.71 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.29 Other | | 0.002754 | | | 16.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5835 Ave neighs/atom = 50.3017 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:10 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.90912 4.90912 4.90912 Created orthogonal box = (0 0 0) to (6.01242 3.47127 164.388) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.01656 6.94255 8.50285 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 2 1 43 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) = 4.337 | 4.337 | 4.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -234.58012 -234.58012 4649.0721 3333.998 3333.998 7279.2202 -234.58012 0 100 -235.3304 -235.3304 149.85464 253.15665 253.15665 -56.749382 -235.3304 0 200 -235.33174 -235.33174 21.588085 13.128652 13.128652 38.506952 -235.33174 0 300 -235.33225 -235.33225 -22.216525 -28.164486 -28.164486 -10.320603 -235.33225 0 400 -235.33696 -235.33696 26.168546 14.097064 14.097064 50.311509 -235.33696 0 500 -235.33761 -235.33761 -21.846657 -27.205278 -27.205278 -11.129413 -235.33761 0 600 -235.33785 -235.33785 -5.9927324 -1.2549957 -1.2549957 -15.468206 -235.33785 0 700 -235.338 -235.338 9.2440757 4.5048359 4.5048359 18.722555 -235.338 0 800 -235.33993 -235.33993 6.768807 3.0826713 3.0826713 14.141078 -235.33993 0 900 -235.34001 -235.34001 -10.358236 -12.865971 -12.865971 -5.3427653 -235.34001 0 1000 -235.34007 -235.34007 -3.9599939 -1.1361912 -1.1361912 -9.6075995 -235.34007 0 1100 -235.34045 -235.34045 -4.0028281 -7.9707278 -7.9707278 3.9329714 -235.34045 0 1200 -235.34051 -235.34051 3.921181 5.8588731 5.8588731 0.045796613 -235.34051 0 1300 -235.34056 -235.34056 -8.2738089 -7.8435026 -7.8435026 -9.1344215 -235.34056 0 1400 -235.34062 -235.34062 -3.885122 -8.2714161 -8.2714161 4.8874662 -235.34062 0 1500 -235.34067 -235.34067 3.8053871 5.7210159 5.7210159 -0.025870546 -235.34067 0 1600 -235.34072 -235.34072 -8.0216608 -7.5767171 -7.5767171 -8.9115482 -235.34072 0 1700 -235.34077 -235.34077 -3.7756294 -8.0315608 -8.0315608 4.7362333 -235.34077 0 1800 -235.34082 -235.34082 3.6729749 5.5451563 5.5451563 -0.071387887 -235.34082 0 1900 -235.34087 -235.34087 -7.8052137 -7.3595776 -7.3595776 -8.696486 -235.34087 0 2000 -235.34091 -235.34091 -3.6553474 -7.7778624 -7.7778624 4.5896828 -235.34091 0 2100 -235.34096 -235.34096 3.5604843 5.3992521 5.3992521 -0.11705121 -235.34096 0 2200 -235.34101 -235.34101 -7.6192918 -7.1792118 -7.1792118 -8.4994519 -235.34101 0 2300 -235.34105 -235.34105 -3.5598881 -7.568756 -7.568756 4.4578476 -235.34105 0 2400 -235.3411 -235.3411 3.4466619 5.2459181 5.2459181 -0.15185042 -235.3411 0 2500 -235.34114 -235.34114 -7.4389937 -7.0056439 -7.0056439 -8.3056932 -235.34114 0 2600 -235.34118 -235.34118 -3.4717952 -7.3747205 -7.3747205 4.3340554 -235.34118 0 2700 -235.34122 -235.34122 3.3406634 5.1008151 5.1008151 -0.17963998 -235.34122 0 2800 -235.34127 -235.34127 -7.2709333 -6.845268 -6.845268 -8.1222638 -235.34127 0 2900 -235.34131 -235.34131 -3.3724644 -7.1683458 -7.1683458 4.2192984 -235.34131 0 3000 -235.34135 -235.34135 3.247159 4.9790349 4.9790349 -0.21659292 -235.34135 0 3100 -235.34139 -235.34139 -7.099566 -6.672028 -6.672028 -7.9546421 -235.34139 0 3200 -235.34142 -235.34142 -3.2892062 -6.9863818 -6.9863818 4.1051449 -235.34142 0 3300 -235.34146 -235.34146 3.1534434 4.8519044 4.8519044 -0.2434787 -235.34146 0 3400 -235.3415 -235.3415 -6.9447488 -6.5229358 -6.5229358 -7.7883749 -235.3415 0 3500 -235.34154 -235.34154 -3.2113384 -6.8181009 -6.8181009 4.0021865 -235.34154 0 3600 -235.34157 -235.34157 3.064948 4.7312845 4.7312845 -0.26772514 -235.34157 0 3700 -235.34161 -235.34161 -6.7976805 -6.3817194 -6.3817194 -7.6296028 -235.34161 0 3800 -235.34164 -235.34164 -3.1378211 -6.6592715 -6.6592715 3.9050797 -235.34164 0 3900 -235.34168 -235.34168 2.9815172 4.6182728 4.6182728 -0.29199415 -235.34168 0 4000 -235.34171 -235.34171 -6.645579 -6.2283432 -6.2283432 -7.4800507 -235.34171 0 4100 -235.34175 -235.34175 -3.047531 -6.4760536 -6.4760536 3.8095144 -235.34175 0 4200 -235.34178 -235.34178 2.9124269 4.5306784 4.5306784 -0.32407611 -235.34178 0 4300 -235.34181 -235.34181 -6.4943756 -6.0758661 -6.0758661 -7.3313944 -235.34181 0 4400 -235.34184 -235.34184 -2.9373372 -6.2641425 -6.2641425 3.7162732 -235.34184 0 4500 -235.34188 -235.34188 2.8593386 4.4621784 4.4621784 -0.34634079 -235.34188 0 4600 -235.34191 -235.34191 -6.3362505 -5.9135953 -5.9135953 -7.181561 -235.34191 0 4700 -235.34194 -235.34194 -2.8307583 -6.0589459 -6.0589459 3.6256167 -235.34194 0 4800 -235.34197 -235.34197 2.8077787 4.3962624 4.3962624 -0.36918868 -235.34197 0 4900 -235.342 -235.342 -6.1871963 -5.7608983 -5.7608983 -7.0397923 -235.342 0 5000 -235.34203 -235.34203 -2.7321795 -5.8677194 -5.8677194 3.5389002 -235.34203 0 5003 -235.34203 -235.34203 -3.0238766 -0.93102726 -0.93102726 -7.2095752 -235.34203 0 Loop time of 3.49822 on 1 procs for 5003 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -234.580123161 -235.342027335 -235.342027521 Force two-norm initial, final = 18.9023 0.0187028 Force max component initial, final = 15.5878 0.0154189 Final line search alpha, max atom move = 0.332027 0.00511948 Iterations, force evaluations = 5003 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2192 | 1.2192 | 1.2192 | 0.0 | 34.85 Neigh | 1.7174 | 1.7174 | 1.7174 | 0.0 | 49.09 Comm | 0.2534 | 0.2534 | 0.2534 | 0.0 | 7.24 Output | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3074 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5779 ave 5779 max 5779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5779 Ave neighs/atom = 49.819 Neighbor list builds = 8394 Dangerous builds = 7595 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 5003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5003 -235.30421 -235.30421 -1415.2074 -1140.6136 -1173.2876 -1931.7211 -235.30421 0 5100 -235.45933 -235.45933 -76.874563 -37.696962 -33.93823 -158.9885 -235.45933 0 5200 -235.47193 -235.47193 -17.367454 -8.5516655 -8.0185558 -35.532141 -235.47193 0 5300 -235.47277 -235.47277 21.049093 16.448246 16.168486 30.530548 -235.47277 0 5400 -235.47321 -235.47321 -26.699077 -33.377144 -33.76177 -12.958316 -235.47321 0 5500 -235.4736 -235.4736 -13.709625 -6.7372664 -6.3240583 -28.067549 -235.4736 0 5600 -235.47395 -235.47395 19.382827 16.654027 16.487531 25.006924 -235.47395 0 5700 -235.47428 -235.47428 -23.297511 -29.140157 -29.472574 -11.279801 -235.47428 0 5800 -235.47458 -235.47458 -11.834215 -5.8490112 -5.498133 -24.155502 -235.47458 0 5900 -235.47486 -235.47486 16.489872 12.43406 12.19391 24.841647 -235.47486 0 6000 -235.47511 -235.47511 -17.820329 -22.593921 -22.862498 -8.0045681 -235.47511 0 6100 -235.47535 -235.47535 -11.211684 -4.6811696 -4.3052883 -24.648594 -235.47535 0 6200 -235.47557 -235.47557 14.711769 11.080514 10.870026 22.184766 -235.47557 0 6300 -235.47577 -235.47577 -16.138478 -20.464739 -20.704305 -7.2463885 -235.47577 0 6400 -235.47597 -235.47597 -10.057894 -4.0252785 -3.6819362 -22.466468 -235.47597 0 6500 -235.47615 -235.47615 13.779095 11.476391 11.342233 18.518661 -235.47615 0 6600 -235.47632 -235.47632 -14.662596 -18.580327 -18.796155 -6.611307 -235.47632 0 6700 -235.47648 -235.47648 -8.5721275 -4.3038171 -4.0613477 -17.351218 -235.47648 0 6800 -235.47663 -235.47663 12.345795 10.214448 10.091226 16.731711 -235.47663 0 6900 -235.47677 -235.47677 -14.92624 -18.748045 -18.957634 -7.073042 -235.47677 0 7000 -235.4769 -235.4769 -8.1539335 -3.8531581 -3.6101467 -16.998496 -235.4769 0 7100 -235.47702 -235.47702 11.292794 9.3039979 9.1898801 15.384505 -235.47702 0 7200 -235.47714 -235.47714 -12.305648 -15.573761 -15.751261 -5.5919208 -235.47714 0 7300 -235.47726 -235.47726 -7.5933408 -3.0699193 -2.8172972 -16.892806 -235.47726 0 7400 -235.47736 -235.47736 10.162289 8.1969039 8.0857959 14.204168 -235.47736 0 7500 -235.47747 -235.47747 -11.582955 -14.692978 -14.860305 -5.195583 -235.47747 0 7600 -235.47756 -235.47756 -7.0959245 -2.985001 -2.7577642 -15.545008 -235.47756 0 7700 -235.47765 -235.47765 9.2850939 6.937732 6.8071216 14.110428 -235.47765 0 7800 -235.47774 -235.47774 -10.770912 -13.663062 -13.817231 -4.8324423 -235.47774 0 7900 -235.47782 -235.47782 -6.4454254 -3.0341519 -2.8473248 -13.4548 -235.47782 0 8000 -235.4779 -235.4779 8.8521221 7.2054832 7.1142671 12.236616 -235.4779 0 8100 -235.47798 -235.47798 -10.854346 -13.653099 -13.800633 -5.1093069 -235.47798 0 8200 -235.47805 -235.47805 -6.0387221 -2.8043937 -2.6291127 -12.68266 -235.47805 0 8300 -235.47812 -235.47812 8.233228 6.6852384 6.6005607 11.413885 -235.47812 0 8400 -235.47819 -235.47819 -10.116584 -12.731444 -12.867751 -4.7505554 -235.47819 0 8500 -235.47825 -235.47825 -5.6573812 -2.6136928 -2.4509683 -11.907482 -235.47825 0 8600 -235.47831 -235.47831 7.6933819 6.2328987 6.1540298 10.693217 -235.47831 0 8700 -235.47837 -235.47837 -9.460522 -11.91183 -12.038145 -4.4315916 -235.47837 0 8800 -235.47843 -235.47843 -5.3170582 -2.442879 -2.2907188 -11.217577 -235.47843 0 8900 -235.47848 -235.47848 7.1942388 5.8141316 5.7403391 10.028246 -235.47848 0 9000 -235.47853 -235.47853 -8.8603446 -11.16345 -11.280984 -4.1365994 -235.47853 0 9100 -235.47858 -235.47858 -5.009133 -2.2857557 -2.1428952 -10.598748 -235.47858 0 9200 -235.47863 -235.47863 6.7507617 5.4405028 5.3710972 9.4406852 -235.47863 0 9300 -235.47867 -235.47867 -7.8263173 -9.9320595 -10.038582 -3.5083108 -235.47867 0 9400 -235.47872 -235.47872 -4.7917715 -2.0086536 -1.8641186 -10.502542 -235.47872 0 9500 -235.47876 -235.47876 6.2423177 4.7455727 4.6674434 9.313937 -235.47876 0 9600 -235.4788 -235.4788 -7.4634164 -9.4712438 -9.5717009 -3.3473044 -235.4788 0 9700 -235.47884 -235.47884 -4.5773263 -1.7520121 -1.6067717 -10.373195 -235.47884 0 9800 -235.47888 -235.47888 5.241211 3.2876646 3.1871628 9.2488056 -235.47888 0 9900 -235.47892 -235.47892 -6.7096716 -8.4498805 -8.5363243 -3.1428101 -235.47892 0 10000 -235.47895 -235.47895 -4.2689563 -1.52928 -1.3891109 -9.8884779 -235.47895 0 10100 -235.47899 -235.47899 5.7173276 4.3574834 4.2874454 8.5070541 -235.47899 0 10200 -235.47902 -235.47902 -6.2903804 -8.0315972 -8.117502 -2.722042 -235.47902 0 10300 -235.4801 -235.4801 2.0063578 1.8457138 1.8313079 2.3420518 -235.4801 0 10400 -235.48034 -235.48034 -8.1121312 -5.120379 -4.9749367 -14.241078 -235.48034 0 10500 -235.48038 -235.48038 2.9542833 1.7747559 1.7144388 5.3736552 -235.48038 0 10600 -235.4804 -235.4804 1.0517813 0.81574169 0.80850611 1.531096 -235.4804 0 10700 -235.48043 -235.48043 -0.26460594 -0.14517837 -0.13701312 -0.51162632 -235.48043 0 10800 -235.48045 -235.48045 -0.051846545 -0.1619576 -0.053616725 0.060034694 -235.48045 0 10900 -235.48045 -235.48045 -0.26648481 -0.45385636 -0.18129341 -0.16430467 -235.48045 0 11000 -235.48045 -235.48045 -1.0138407 -1.7557267 -1.236101 -0.049694363 -235.48045 0 11100 -235.48045 -235.48045 -0.068760663 -0.092958962 -0.063681947 -0.049641081 -235.48045 0 11200 -235.48045 -235.48045 0.16586905 0.39391255 0.034334882 0.069359701 -235.48045 0 11300 -235.48045 -235.48045 -0.060845023 -0.1570056 0.031420014 -0.056949486 -235.48045 0 11400 -235.48045 -235.48045 -0.084007798 -0.30292099 -0.090611139 0.14150873 -235.48045 0 11500 -235.48045 -235.48045 -0.29259842 -0.51984651 0.19476036 -0.55270911 -235.48045 0 11600 -235.48045 -235.48045 -0.030122611 -0.11691026 0.18600627 -0.15946384 -235.48045 0 11700 -235.48045 -235.48045 0.026923443 0.003127414 0.043529751 0.034113164 -235.48045 0 11800 -235.48045 -235.48045 -0.060244225 -0.050269694 -0.094250504 -0.036212476 -235.48045 0 11900 -235.48045 -235.48045 0.01813088 -0.026660043 -0.021928491 0.10298117 -235.48045 0 12000 -235.48045 -235.48045 0.024217757 0.056329046 0.0193408 -0.0030165761 -235.48045 0 12100 -235.48045 -235.48045 0.0044674245 0.0049135565 0.0059743859 0.0025143312 -235.48045 0 12200 -235.48045 -235.48045 -0.0041071458 -0.0040228545 -0.0034774804 -0.0048211023 -235.48045 0 12300 -235.48045 -235.48045 -0.005538481 -0.0050001409 -0.0056599581 -0.005955344 -235.48045 0 12400 -235.48045 -235.48045 0.0098447197 0.013073021 0.0091853781 0.0072757602 -235.48045 0 12500 -235.48045 -235.48045 0.0044072464 0.0035533714 0.0093682866 0.00030008117 -235.48045 0 12600 -235.48045 -235.48045 0.015953157 0.016348029 0.0098436481 0.021667795 -235.48045 0 12700 -235.48045 -235.48045 0.0055260881 0.0056782847 0.0059834329 0.0049165466 -235.48045 0 12800 -235.48045 -235.48045 -0.007804427 0.015945884 -0.024076907 -0.015282258 -235.48045 0 12900 -235.48045 -235.48045 -0.0054628394 -0.0075860241 -0.0020404054 -0.0067620885 -235.48045 0 13000 -235.48045 -235.48045 -0.0048202497 -0.014754944 0.0015666442 -0.0012724493 -235.48045 0 13081 -235.48045 -235.48045 4.9537012e-05 0.00011546441 6.0575647e-05 -2.7429017e-05 -235.48045 0 Loop time of 4.9892 on 1 procs for 8078 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 = -235.304207767 -235.480454747 -235.480454747 Force two-norm initial, final = 5.47661 1.53826e-06 Force max component initial, final = 4.14738 2.66421e-07 Final line search alpha, max atom move = 0.5 1.33211e-07 Iterations, force evaluations = 8078 16152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9318 | 1.9318 | 1.9318 | 0.0 | 38.72 Neigh | 2.2547 | 2.2547 | 2.2547 | 0.0 | 45.19 Comm | 0.34474 | 0.34474 | 0.34474 | 0.0 | 6.91 Output | 0.0014422 | 0.0014422 | 0.0014422 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4565 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5788 ave 5788 max 5788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5788 Ave neighs/atom = 49.8966 Neighbor list builds = 10914 Dangerous builds = 10771 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13081 -235.48045 -235.48045 4.9541404e-05 0.00096054644 -0.0007845019 -2.7420321e-05 -235.48045 0 13100 -235.48045 -235.48045 -4.4523326e-05 -0.00042166575 -0.0006225965 0.00091069228 -235.48045 0 13143 -235.48045 -235.48045 -2.5111535e-07 -2.7951779e-07 3.7362484e-06 -4.2100767e-06 -235.48045 0 Loop time of 0.0189371 on 1 procs for 62 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.480454747 -235.480454747 -235.480454747 Force two-norm initial, final = 2.84075e-06 5.96833e-08 Force max component initial, final = 2.05692e-06 1.36095e-08 Final line search alpha, max atom move = 1 1.36095e-08 Iterations, force evaluations = 62 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014777 | 0.014777 | 0.014777 | 0.0 | 78.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 4.74 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.26 Other | | 0.003198 | | | 16.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5804 ave 5804 max 5804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5804 Ave neighs/atom = 50.0345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13143 -235.31895 -235.31895 -251.22261 -696.10051 -169.04883 111.48152 -235.31895 0 13200 -235.32857 -235.32857 -39.715843 11.450346 -26.824973 -103.7729 -235.32857 0 13300 -235.33306 -235.33306 34.125742 3.3395629 23.390437 75.647226 -235.33306 0 13400 -235.33439 -235.33439 -33.92676 -45.407424 -38.705092 -17.667764 -235.33439 0 13500 -235.33485 -235.33485 -9.9253054 -12.170356 -10.987345 -6.6182152 -235.33485 0 13600 -235.335 -235.335 -6.5170651 -14.539099 -9.9675411 4.9554447 -235.335 0 13700 -235.33506 -235.33506 4.0820502 6.810717 5.1961764 0.2392573 -235.33506 0 13800 -235.33511 -235.33511 -6.9229956 -5.9288424 -6.5689958 -8.2711486 -235.33511 0 13900 -235.33527 -235.33527 -1.2206263 -2.4879536 -1.5068117 0.33288633 -235.33527 0 14000 -235.33529 -235.33529 -1.0112558 -0.93926196 -1.0205565 -1.073949 -235.33529 0 14100 -235.3353 -235.3353 0.00049509051 -3.4062912e-05 0.0004009237 0.0011184107 -235.3353 0 14159 -235.3353 -235.3353 6.1650771e-05 6.5098623e-05 5.1554601e-05 6.8299089e-05 -235.3353 0 Loop time of 0.590948 on 1 procs for 1016 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318945506 -235.335295524 -235.335295524 Force two-norm initial, final = 1.57614 2.30443e-07 Force max component initial, final = 1.49063 1.45968e-07 Final line search alpha, max atom move = 1 1.45968e-07 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24052 | 0.24052 | 0.24052 | 0.0 | 40.70 Neigh | 0.25831 | 0.25831 | 0.25831 | 0.0 | 43.71 Comm | 0.039608 | 0.039608 | 0.039608 | 0.0 | 6.70 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.03 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.14 Other | | 0.05147 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5843 Ave neighs/atom = 50.3707 Neighbor list builds = 1288 Dangerous builds = 1139 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14159 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14159 -235.33507 -235.33507 1.2920533 2.07778 -0.7627684 2.5611481 -235.33507 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5843 Ave neighs/atom = 50.3707 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 : 14159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14159 -235.33507 -235.33507 1.2920533 2.07778 -0.7627684 2.5611481 -235.33507 0 14200 -235.33507 -235.33507 -0.0010167678 0.024559045 -0.0020650608 -0.025544288 -235.33507 0 14300 -235.33507 -235.33507 0.0028724111 0.0029691157 0.0050161007 0.00063201701 -235.33507 0 14326 -235.33507 -235.33507 0.00080064657 0.00091067551 0.0019789813 -0.00048771709 -235.33507 0 Loop time of 0.04968 on 1 procs for 167 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335072072 -235.335073161 -235.335073161 Force two-norm initial, final = 0.0074393 4.78057e-06 Force max component initial, final = 0.00548284 4.23668e-06 Final line search alpha, max atom move = 1 4.23668e-06 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038202 | 0.038202 | 0.038202 | 0.0 | 76.90 Neigh | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 1.60 Comm | 0.0024176 | 0.0024176 | 0.0024176 | 0.0 | 4.87 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.07 Modify | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.31 Other | | 0.008081 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5843 Ave neighs/atom = 50.3707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14326 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14326 -235.335 -235.335 0.425463 0.68448794 -0.25196648 0.84386753 -235.335 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 14326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14326 -235.335 -235.335 0.425463 0.68448794 -0.25196648 0.84386753 -235.335 0 14400 -235.335 -235.335 -0.076482288 0.0069627438 -0.07481098 -0.16159863 -235.335 0 14500 -235.335 -235.335 -0.071837934 -0.094169366 -0.12135061 6.1699949e-06 -235.335 0 14600 -235.335 -235.335 -0.01821677 -0.022491167 -0.0013826855 -0.030776457 -235.335 0 14678 -235.335 -235.335 -0.00084013832 0.0091431122 -0.00045491351 -0.011208614 -235.335 0 Loop time of 0.110789 on 1 procs for 352 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334999372 -235.334999491 -235.334999491 Force two-norm initial, final = 0.00245163 4.0009e-05 Force max component initial, final = 0.00180654 2.39953e-05 Final line search alpha, max atom move = 1 2.39953e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086124 | 0.086124 | 0.086124 | 0.0 | 77.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005373 | 0.005373 | 0.005373 | 0.0 | 4.85 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.05 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.29 Other | | 0.01892 | | | 17.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14678 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14678 -235.33507 -235.33507 -0.43427551 -0.68869097 0.2572497 -0.87138526 -235.33507 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 14678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14678 -235.33507 -235.33507 -0.43427551 -0.68869097 0.2572497 -0.87138526 -235.33507 0 14700 -235.33507 -235.33507 -0.17352783 -0.0054373175 -0.35101263 -0.16413354 -235.33507 0 14798 -235.33507 -235.33507 -1.7122605e-06 -7.2641502e-05 9.2991485e-05 -2.5486764e-05 -235.33507 0 Loop time of 0.036103 on 1 procs for 120 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 = -235.335074057 -235.335074178 -235.335074178 Force two-norm initial, final = 0.00250185 5.0873e-07 Force max component initial, final = 0.00186546 1.99074e-07 Final line search alpha, max atom move = 0.5 9.95368e-08 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028269 | 0.028269 | 0.028269 | 0.0 | 78.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016882 | 0.0016882 | 0.0016882 | 0.0 | 4.68 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.04 Modify | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.30 Other | | 0.006025 | | | 16.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14798 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14798 -235.33502 -235.33502 0.32905065 0.52914399 -0.192549 0.65055694 -235.33502 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 14798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14798 -235.33502 -235.33502 0.32905065 0.52914399 -0.192549 0.65055694 -235.33502 0 14800 -235.33502 -235.33502 -0.12843842 -0.10004724 -0.089094625 -0.19617338 -235.33502 0 14900 -235.33502 -235.33502 -0.00061274319 -0.0011860327 -0.0016105173 0.00095832043 -235.33502 0 15000 -235.33502 -235.33502 -0.0065460407 -0.004802573 -0.0044455181 -0.010390031 -235.33502 0 15100 -235.33502 -235.33502 -0.0013306725 0.0035992049 -0.0060497936 -0.0015414287 -235.33502 0 15200 -235.33502 -235.33502 -2.2908227e-05 -2.4833167e-05 -2.2507448e-05 -2.1384066e-05 -235.33502 0 15248 -235.33502 -235.33502 9.2086025e-10 -9.4988177e-09 1.6798798e-09 1.0581519e-08 -235.33502 0 Loop time of 0.123498 on 1 procs for 450 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.335018215 -235.335018285 -235.335018285 Force two-norm initial, final = 0.00189073 9.94068e-11 Force max component initial, final = 0.00139271 2.36632e-11 Final line search alpha, max atom move = 0.5 1.18316e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096809 | 0.096809 | 0.096809 | 0.0 | 78.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060256 | 0.0060256 | 0.0060256 | 0.0 | 4.88 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.05 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.27 Other | | 0.02027 | | | 16.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15248 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15248 -235.335 -235.335 0.10210733 0.16483652 -0.064853971 0.20633943 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 15248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15248 -235.335 -235.335 0.10210733 0.16483652 -0.064853971 0.20633943 -235.335 0 15300 -235.335 -235.335 0.00085962223 0.0034239344 -0.00083492409 -1.0143615e-05 -235.335 0 15400 -235.335 -235.335 1.6125212e-05 1.3426267e-05 7.5954041e-06 2.7353964e-05 -235.335 0 15409 -235.335 -235.335 -2.8770103e-06 -2.7780753e-05 2.2808987e-05 -3.6592648e-06 -235.335 0 Loop time of 0.048054 on 1 procs for 161 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334999484 -235.334999491 -235.334999491 Force two-norm initial, final = 0.000598095 7.75923e-08 Force max component initial, final = 0.00044173 5.94728e-08 Final line search alpha, max atom move = 1 5.94728e-08 Iterations, force evaluations = 161 321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037596 | 0.037596 | 0.037596 | 0.0 | 78.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022926 | 0.0022926 | 0.0022926 | 0.0 | 4.77 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.09 Modify | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.22 Other | | 0.008018 | | | 16.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15409 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15409 -235.33502 -235.33502 -0.099372624 -0.16046295 0.063137852 -0.20079278 -235.33502 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 15409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15409 -235.33502 -235.33502 -0.099372624 -0.16046295 0.063137852 -0.20079278 -235.33502 0 15500 -235.33502 -235.33502 0.0013659694 0.0012773163 0.00060288971 0.0022177023 -235.33502 0 15600 -235.33502 -235.33502 8.7308399e-05 -1.1572488e-05 0.00012757271 0.00014592497 -235.33502 0 15700 -235.33502 -235.33502 3.5621649e-05 7.861784e-06 4.9218497e-05 4.9784667e-05 -235.33502 0 15770 -235.33502 -235.33502 -1.2502524e-09 -1.5806779e-09 1.7885238e-08 -2.0055317e-08 -235.33502 0 Loop time of 0.104605 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 = linesearch alpha is zero Energy initial, next-to-last, final = -235.33501777 -235.335017777 -235.335017777 Force two-norm initial, final = 0.000582102 6.37258e-10 Force max component initial, final = 0.000429856 1.51854e-10 Final line search alpha, max atom move = 0.5 7.5927e-11 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081872 | 0.081872 | 0.081872 | 0.0 | 78.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004988 | 0.004988 | 0.004988 | 0.0 | 4.77 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.04 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.28 Other | | 0.0174 | | | 16.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15770 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15770 -235.335 -235.335 0.074976383 0.12102915 -0.047544178 0.15144418 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 15770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15770 -235.335 -235.335 0.074976383 0.12102915 -0.047544178 0.15144418 -235.335 0 15800 -235.335 -235.335 0.001576561 0.015954112 -0.0028336135 -0.0083908159 -235.335 0 15900 -235.335 -235.335 0.0026716107 0.0035088872 0.0025402381 0.0019657068 -235.335 0 16000 -235.335 -235.335 7.0507408e-05 0.00012101951 5.0921119e-05 3.9581594e-05 -235.335 0 16100 -235.335 -235.335 2.6697695e-06 3.6916819e-06 4.0728868e-06 2.4473977e-07 -235.335 0 16126 -235.335 -235.335 1.996536e-07 2.1676071e-07 1.9272246e-07 1.8947763e-07 -235.335 0 Loop time of 0.106426 on 1 procs for 356 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.335003994 -235.335003998 -235.335003998 Force two-norm initial, final = 0.000439 2.58857e-09 Force max component initial, final = 0.000324211 4.64039e-10 Final line search alpha, max atom move = 0.5 2.3202e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083005 | 0.083005 | 0.083005 | 0.0 | 77.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051973 | 0.0051973 | 0.0051973 | 0.0 | 4.88 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.06 Modify | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.26 Other | | 0.01788 | | | 16.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16126 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16126 -235.335 -235.335 0.024250003 0.039169317 -0.015558738 0.04913943 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 16126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16126 -235.335 -235.335 0.024250003 0.039169317 -0.015558738 0.04913943 -235.335 0 16149 -235.335 -235.335 -1.4916263e-05 -0.00056938139 8.3467941e-05 0.00044116466 -235.335 0 Loop time of 0.00586987 on 1 procs for 23 steps with 116 atoms 136.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.33499949 -235.334999491 -235.334999491 Force two-norm initial, final = 0.000142395 2.69437e-06 Force max component initial, final = 0.000105197 1.21893e-06 Final line search alpha, max atom move = 0.5 6.09464e-07 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0046232 | 0.0046232 | 0.0046232 | 0.0 | 78.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 4.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.28 Other | | 0.0009544 | | | 16.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16149 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16149 -235.335 -235.335 -0.025630709 -0.041946161 0.016520486 -0.051466452 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 16149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16149 -235.335 -235.335 -0.025630709 -0.041946161 0.016520486 -0.051466452 -235.335 0 16200 -235.335 -235.335 6.257477e-05 0.00024764884 1.1825276e-05 -7.1749803e-05 -235.335 0 16300 -235.335 -235.335 3.971856e-08 1.2190026e-07 -4.7855197e-08 4.5110617e-08 -235.335 0 16326 -235.335 -235.335 5.8156838e-09 -8.0413007e-09 1.3922334e-08 1.1566019e-08 -235.335 0 Loop time of 0.0512249 on 1 procs for 177 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335004251 -235.335004252 -235.335004252 Force two-norm initial, final = 0.000150825 4.5695e-11 Force max component initial, final = 0.000110179 2.98048e-11 Final line search alpha, max atom move = 1 2.98048e-11 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040268 | 0.040268 | 0.040268 | 0.0 | 78.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024414 | 0.0024414 | 0.0024414 | 0.0 | 4.77 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.06 Modify | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.26 Other | | 0.008348 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16326 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16326 -235.335 -235.335 0.01904195 0.030757113 -0.012217373 0.038586111 -235.335 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 16326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16326 -235.335 -235.335 0.01904195 0.030757113 -0.012217373 0.038586111 -235.335 0 16400 -235.335 -235.335 6.7464729e-07 1.0875226e-05 -4.4830432e-06 -4.3682408e-06 -235.335 0 16480 -235.335 -235.335 3.0877675e-07 3.4130585e-07 2.4815733e-07 3.3686708e-07 -235.335 0 Loop time of 0.060668 on 1 procs for 154 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 = -235.335000712 -235.335000713 -235.335000713 Force two-norm initial, final = 0.000111814 3.5822e-09 Force max component initial, final = 8.26049e-05 7.30665e-10 Final line search alpha, max atom move = 0.5 3.65333e-10 Iterations, force evaluations = 154 307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047121 | 0.047121 | 0.047121 | 0.0 | 77.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028627 | 0.0028627 | 0.0028627 | 0.0 | 4.72 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.03 Modify | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.24 Other | | 0.01052 | | | 17.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16480 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16480 -235.335 -235.335 0.0065751958 0.01062058 -0.0042186383 0.013323646 -235.335 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 16480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16480 -235.335 -235.335 0.0065751958 0.01062058 -0.0042186383 0.013323646 -235.335 0 16500 -235.335 -235.335 3.7975309e-05 3.8554666e-05 5.1155304e-05 2.4215958e-05 -235.335 0 16517 -235.335 -235.335 -2.5929515e-06 -3.2494656e-05 3.6659871e-06 2.1049815e-05 -235.335 0 Loop time of 0.015415 on 1 procs for 37 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334999491 -235.334999491 -235.334999491 Force two-norm initial, final = 3.86096e-05 2.14147e-07 Force max component initial, final = 2.85232e-05 6.95644e-08 Final line search alpha, max atom move = 1 6.95644e-08 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011907 | 0.011907 | 0.011907 | 0.0 | 77.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 4.76 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.28 Other | | 0.002717 | | | 17.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16517 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16517 -235.335 -235.335 -0.0058938239 -0.0095485257 0.0037839856 -0.011916932 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 16517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16517 -235.335 -235.335 -0.0058938239 -0.0095485257 0.0037839856 -0.011916932 -235.335 0 16600 -235.335 -235.335 -9.1982728e-07 -1.2269491e-06 -4.0916534e-07 -1.1233675e-06 -235.335 0 16645 -235.335 -235.335 8.2463595e-08 1.2908383e-07 1.3183954e-07 -1.3532577e-08 -235.335 0 Loop time of 0.038058 on 1 procs for 128 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335000586 -235.335000586 -235.335000586 Force two-norm initial, final = 3.46022e-05 5.57099e-10 Force max component initial, final = 2.55117e-05 2.82241e-10 Final line search alpha, max atom move = 1 2.82241e-10 Iterations, force evaluations = 128 255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030077 | 0.030077 | 0.030077 | 0.0 | 79.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017869 | 0.0017869 | 0.0017869 | 0.0 | 4.70 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.04 Modify | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.30 Other | | 0.006066 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16645 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16645 -235.335 -235.335 0.0045040082 0.0072752057 -0.0028898952 0.0091267143 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 16645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16645 -235.335 -235.335 0.0045040082 0.0072752057 -0.0028898952 0.0091267143 -235.335 0 16700 -235.335 -235.335 -2.1717145e-06 -1.6807666e-06 -2.8085403e-06 -2.0258365e-06 -235.335 0 16800 -235.335 -235.335 5.295995e-09 -1.3930708e-08 -1.4067377e-08 4.3886071e-08 -235.335 0 16883 -235.335 -235.335 2.1604301e-09 -3.1630448e-11 1.9297132e-09 4.5832076e-09 -235.335 0 Loop time of 0.0734372 on 1 procs for 238 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334999749 -235.334999749 -235.334999749 Force two-norm initial, final = 2.64477e-05 1.25966e-11 Force max component initial, final = 1.95384e-05 9.8117e-12 Final line search alpha, max atom move = 1 9.8117e-12 Iterations, force evaluations = 238 475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057405 | 0.057405 | 0.057405 | 0.0 | 78.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035396 | 0.0035396 | 0.0035396 | 0.0 | 4.82 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.06 Modify | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.28 Other | | 0.01225 | | | 16.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16883 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16883 -235.335 -235.335 0.0013873671 0.0022409894 -0.0008902469 0.0028113589 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 16883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16883 -235.335 -235.335 0.0013873671 0.0022409894 -0.0008902469 0.0028113589 -235.335 0 16890 -235.335 -235.335 -0.00049208059 -0.0019553801 0.00019316674 0.00028597158 -235.335 0 Loop time of 0.00311995 on 1 procs for 7 steps with 116 atoms 128.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334999491 -235.334999491 -235.334999491 Force two-norm initial, final = 8.14683e-06 4.27971e-06 Force max component initial, final = 6.01854e-06 4.18607e-06 Final line search alpha, max atom move = 1 4.18607e-06 Iterations, force evaluations = 7 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024393 | 0.0024393 | 0.0024393 | 0.0 | 78.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 4.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.25 Other | | 0.0005188 | | | 16.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16890 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16890 -235.335 -235.335 -0.0022212261 -0.0047484457 0.0013027336 -0.0032179663 -235.335 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 16890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16890 -235.335 -235.335 -0.0022212261 -0.0047484457 0.0013027336 -0.0032179663 -235.335 0 16900 -235.335 -235.335 -0.0011669528 -0.0011701888 -0.0011732166 -0.0011574532 -235.335 0 16996 -235.335 -235.335 -2.034037e-12 -2.4089203e-09 -1.6717597e-09 4.0745778e-09 -235.335 0 Loop time of 0.041697 on 1 procs for 106 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334999812 -235.334999812 -235.334999812 Force two-norm initial, final = 1.27943e-05 1.40314e-11 Force max component initial, final = 1.01654e-05 8.72283e-12 Final line search alpha, max atom move = 1 8.72283e-12 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032398 | 0.032398 | 0.032398 | 0.0 | 77.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019531 | 0.0019531 | 0.0019531 | 0.0 | 4.68 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.27 Other | | 0.007219 | | | 17.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16996 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16996 -235.335 -235.335 0.0012541392 0.0020257885 -0.00080476024 0.0025413894 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 16996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16996 -235.335 -235.335 0.0012541392 0.0020257885 -0.00080476024 0.0025413894 -235.335 0 17000 -235.335 -235.335 -0.0079975578 -0.0090412875 -0.0078258239 -0.007125562 -235.335 0 17021 -235.335 -235.335 -7.7708517e-07 -8.2431808e-07 4.1361248e-07 -1.9205499e-06 -235.335 0 Loop time of 0.0106421 on 1 procs for 25 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334999579 -235.334999579 -235.334999579 Force two-norm initial, final = 7.3645e-06 8.90403e-08 Force max component initial, final = 5.44059e-06 1.6312e-08 Final line search alpha, max atom move = 0.5 8.15598e-09 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0082548 | 0.0082548 | 0.0082548 | 0.0 | 77.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 4.66 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.12 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.32 Other | | 0.001845 | | | 17.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17021 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17021 -235.335 -235.335 0.00047423183 0.00076645127 -0.00030439298 0.00096063721 -235.335 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 17021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17021 -235.335 -235.335 0.00047423183 0.00076645127 -0.00030439298 0.00096063721 -235.335 0 17100 -235.335 -235.335 1.1474279e-07 1.8200412e-07 1.6400612e-07 -1.7818712e-09 -235.335 0 17200 -235.335 -235.335 5.8046596e-09 4.7638325e-09 4.9942696e-09 7.6558768e-09 -235.335 0 17245 -235.335 -235.335 5.612865e-10 3.5024114e-10 -9.721953e-10 2.3058136e-09 -235.335 0 Loop time of 0.0646439 on 1 procs for 224 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 = -235.334999491 -235.334999491 -235.334999491 Force two-norm initial, final = 2.77557e-06 6.72626e-12 Force max component initial, final = 2.05653e-06 4.93627e-12 Final line search alpha, max atom move = 1 4.93627e-12 Iterations, force evaluations = 224 447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05072 | 0.05072 | 0.05072 | 0.0 | 78.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031638 | 0.0031638 | 0.0031638 | 0.0 | 4.89 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.05 Modify | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.28 Other | | 0.01055 | | | 16.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17245 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17245 -235.335 -235.335 -0.00030411686 -0.00049123681 0.00019514739 -0.00061626118 -235.335 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 17245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17245 -235.335 -235.335 -0.00030411686 -0.00049123681 0.00019514739 -0.00061626118 -235.335 0 17292 -235.335 -235.335 -1.25492e-09 1.47374e-08 9.7077605e-09 -2.820992e-08 -235.335 0 Loop time of 0.011831 on 1 procs for 47 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334999547 -235.334999547 -235.334999547 Force two-norm initial, final = 1.78583e-06 2.11821e-10 Force max component initial, final = 1.31929e-06 6.03916e-11 Final line search alpha, max atom move = 0.5 3.01958e-11 Iterations, force evaluations = 47 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0092914 | 0.0092914 | 0.0092914 | 0.0 | 78.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 5.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.24 Other | | 0.001918 | | | 16.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17292 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17292 -235.335 -235.335 0.00024944835 0.00040294746 -0.00016005877 0.00050545635 -235.335 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 17292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17292 -235.335 -235.335 0.00024944835 0.00040294746 -0.00016005877 0.00050545635 -235.335 0 17300 -235.335 -235.335 2.1536874e-06 2.2892985e-06 2.7369916e-05 -2.3198152e-05 -235.335 0 17399 -235.335 -235.335 1.257177e-08 1.6979132e-08 4.8920794e-08 -2.8184614e-08 -235.335 0 Loop time of 0.0266881 on 1 procs for 107 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334999501 -235.334999501 -235.334999501 Force two-norm initial, final = 1.46477e-06 1.27152e-10 Force max component initial, final = 1.08208e-06 1.04729e-10 Final line search alpha, max atom move = 1 1.04729e-10 Iterations, force evaluations = 107 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021065 | 0.021065 | 0.021065 | 0.0 | 78.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 4.99 Output | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.03 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.30 Other | | 0.004204 | | | 15.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17399 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17399 -235.335 -235.335 5.4680559e-05 8.8321503e-05 -3.5030842e-05 0.00011075101 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 17399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17399 -235.335 -235.335 5.4680559e-05 8.8321503e-05 -3.5030842e-05 0.00011075101 -235.335 0 17400 -235.335 -235.335 -6.5681559e-05 -3.8047285e-05 -0.00013550073 -2.3496667e-05 -235.335 0 17416 -235.335 -235.335 5.4754362e-09 8.4984135e-09 5.1515139e-10 7.4127438e-09 -235.335 0 Loop time of 0.00659704 on 1 procs for 17 steps with 116 atoms 121.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334999491 -235.334999491 -235.334999491 Force two-norm initial, final = 3.20983e-07 4.52084e-09 Force max component initial, final = 2.37095e-07 1.17778e-09 Final line search alpha, max atom move = 0.5 5.88889e-10 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0051081 | 0.0051081 | 0.0051081 | 0.0 | 77.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 4.86 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.20 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.29 Other | | 0.001136 | | | 17.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17416 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17416 -235.335 -235.335 -0.000140108 -0.00022631508 8.9909588e-05 -0.0002839185 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 17416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17416 -235.335 -235.335 -0.000140108 -0.00022631508 8.9909588e-05 -0.0002839185 -235.335 0 17432 -235.335 -235.335 1.8902078e-07 1.8421163e-06 -1.3333035e-06 5.824946e-08 -235.335 0 Loop time of 0.00619006 on 1 procs for 16 steps with 116 atoms 129.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334999517 -235.334999517 -235.334999517 Force two-norm initial, final = 8.22767e-07 1.31358e-08 Force max component initial, final = 6.07811e-07 3.94359e-09 Final line search alpha, max atom move = 0.5 1.9718e-09 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0047994 | 0.0047994 | 0.0047994 | 0.0 | 77.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 4.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.28 Other | | 0.001074 | | | 17.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17432 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17432 -235.335 -235.335 9.459346e-05 0.00015433243 -6.1911429e-05 0.00019135938 -235.335 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 17432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17432 -235.335 -235.335 9.459346e-05 0.00015433243 -6.1911429e-05 0.00019135938 -235.335 0 17500 -235.335 -235.335 -1.5811348e-07 -1.513936e-07 -1.620105e-07 -1.6093634e-07 -235.335 0 17554 -235.335 -235.335 4.8435414e-09 -1.1637072e-09 7.059387e-09 8.6349445e-09 -235.335 0 Loop time of 0.031009 on 1 procs for 122 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334999499 -235.334999499 -235.334999499 Force two-norm initial, final = 5.57485e-07 2.69312e-11 Force max component initial, final = 4.09661e-07 1.84856e-11 Final line search alpha, max atom move = 1 1.84856e-11 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024463 | 0.024463 | 0.024463 | 0.0 | 78.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 4.83 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Modify | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.28 Other | | 0.004946 | | | 15.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17554 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17554 -235.335 -235.335 4.5713897e-05 7.383211e-05 -2.9323873e-05 9.2633455e-05 -235.335 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 17554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17554 -235.335 -235.335 4.5713897e-05 7.383211e-05 -2.9323873e-05 9.2633455e-05 -235.335 0 17600 -235.335 -235.335 9.4981664e-06 9.7188736e-06 9.8570137e-06 8.9186117e-06 -235.335 0 17700 -235.335 -235.335 1.886758e-08 -7.476935e-09 4.4846199e-09 5.9595056e-08 -235.335 0 17701 -235.335 -235.335 -5.0155502e-08 -7.8589076e-08 -6.5401132e-08 -6.4762979e-09 -235.335 0 Loop time of 0.0429802 on 1 procs for 147 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334999491 -235.334999491 -235.334999491 Force two-norm initial, final = 2.68423e-07 2.20326e-10 Force max component initial, final = 1.98309e-07 1.68243e-10 Final line search alpha, max atom move = 1 1.68243e-10 Iterations, force evaluations = 147 293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033795 | 0.033795 | 0.033795 | 0.0 | 78.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020063 | 0.0020063 | 0.0020063 | 0.0 | 4.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.07 Modify | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.30 Other | | 0.007022 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17701 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.338 | 3.338 | 3.338 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17701 -235.335 -235.335 -3.0364633e-06 -4.9023372e-06 1.850879e-06 -6.0579318e-06 -235.335 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 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 : 17701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17701 -235.335 -235.335 -3.0364633e-06 -4.9023372e-06 1.850879e-06 -6.0579318e-06 -235.335 0 17728 -235.335 -235.335 -3.1939332e-09 2.8056541e-08 -1.4798931e-08 -2.283941e-08 -235.335 0 Loop time of 0.00890899 on 1 procs for 27 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334999491 -235.334999491 -235.334999491 Force two-norm initial, final = 1.76694e-08 2.17803e-10 Force max component initial, final = 1.29688e-08 6.00633e-11 Final line search alpha, max atom move = 0.5 3.00316e-11 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0069025 | 0.0069025 | 0.0069025 | 0.0 | 77.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.33 Other | | 0.001474 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5844 Ave neighs/atom = 50.3793 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:10 Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************